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6-31g furan
2021-01-02 15:30:56 +01:00
Date: 14/12/2020 22:04:14
===============
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 : furan
Task server running : tcp://172.28.1.83:41279
* mo_num 53
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045943 s ] [ CPU TIME: 3.746950 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019234 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065470 s ] [ CPU TIME: 4.878043 s ] <<<<< ..
* N_int 1
MO map initialized: 1024596
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078201 s ] [ CPU TIME: 5.634164 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081689 s ] [ CPU TIME: 5.846222 s ] <<<<< ..
AO map initialized : 1024596
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019566 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097887 s ] [ CPU TIME: 6.821087 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101476 s ] [ CPU TIME: 7.049559 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019619 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105968 s ] [ CPU TIME: 7.329862 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109360 s ] [ CPU TIME: 7.538537 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130240 s ] [ CPU TIME: 8.891378 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131535 s ] [ CPU TIME: 8.976029 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021271 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206831 s ] [ CPU TIME: 12.932451 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021427 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210653 s ] [ CPU TIME: 13.172233 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021454 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.223382 s ] [ CPU TIME: 13.971450 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021465 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.226723 s ] [ CPU TIME: 14.180837 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7.19726371765137 MB
Number of AO integrals : 580388
cpu time : 53.1622110000000 s
wall time : 0.862008094787598 s ( x 61.6725194594598 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.030472 GB ] [ VIRT MEM : 5.134045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.032900 s ] [ CPU TIME: 64.800016 s ] <<<<< ..
Buffers : 4.587036 MB / core
Molecular integrals provided:
Size of MO map 11.3928489685059 MB
Number of MO integrals: 591273
cpu time : 75.0081670000000 s
wall time : 1.31757998466492 s ( x 56.9287389555146 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.343559 GB ] [ VIRT MEM : 5.623501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.314270 s ] [ CPU TIME: 137.370668 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.343559 GB ] [ VIRT MEM : 5.623501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.316386 s ] [ CPU TIME: 137.518195 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.344276 GB ] [ VIRT MEM : 5.623501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.329678 s ] [ CPU TIME: 138.445788 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.344276 GB ] [ VIRT MEM : 5.623501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.330484 s ] [ CPU TIME: 138.502106 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.345783 GB ] [ VIRT MEM : 5.625000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.350005 s ] [ CPU TIME: 139.866127 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.346001 GB ] [ VIRT MEM : 5.625000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.376964 s ] [ CPU TIME: 141.738377 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.346001 GB ] [ VIRT MEM : 5.625000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.377803 s ] [ CPU TIME: 141.797136 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.346596 GB ] [ VIRT MEM : 5.626499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.378960 s ] [ CPU TIME: 141.878578 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.347958 GB ] [ VIRT MEM : 5.626499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.380457 s ] [ CPU TIME: 141.978641 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.347958 GB ] [ VIRT MEM : 5.626499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.381304 s ] [ CPU TIME: 142.038243 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.347958 GB ] [ VIRT MEM : 5.626499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.398143 s ] [ CPU TIME: 143.215920 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.347958 GB ] [ VIRT MEM : 5.626499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.398962 s ] [ CPU TIME: 143.274478 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.423168 GB ] [ VIRT MEM : 7.501499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.503903 s ] [ CPU TIME: 150.752956 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.423168 GB ] [ VIRT MEM : 7.501499 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.548632 s ] [ CPU TIME: 153.920617 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.424957 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.570737 s ] [ CPU TIME: 154.949435 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.424957 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.572046 s ] [ CPU TIME: 155.042109 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.425201 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.576768 s ] [ CPU TIME: 155.350035 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.425201 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.585648 s ] [ CPU TIME: 155.970629 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.425400 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.589448 s ] [ CPU TIME: 156.237302 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.425400 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.590259 s ] [ CPU TIME: 156.294479 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.425400 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.591546 s ] [ CPU TIME: 156.385237 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.425400 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.592776 s ] [ CPU TIME: 156.472857 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.425400 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.593140 s ] [ CPU TIME: 156.498958 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.425400 GB ] [ VIRT MEM : 7.567719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.594366 s ] [ CPU TIME: 156.586088 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.429485 GB ] [ VIRT MEM : 7.575539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.602154 s ] [ CPU TIME: 157.142433 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.429485 GB ] [ VIRT MEM : 7.575539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.602961 s ] [ CPU TIME: 157.200149 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.429485 GB ] [ VIRT MEM : 7.575539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.619272 s ] [ CPU TIME: 158.355977 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.429913 GB ] [ VIRT MEM : 7.575539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.668573 s ] [ CPU TIME: 161.841615 s ] <<<<< ..
* Energy of state 1 -228.5239900739183
* 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 : 0.430183 GB ] [ VIRT MEM : 7.579704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.723180 s ] [ CPU TIME: 165.711345 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.430183 GB ] [ VIRT MEM : 7.579704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.724039 s ] [ CPU TIME: 165.772862 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.430183 GB ] [ VIRT MEM : 7.579704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.724938 s ] [ CPU TIME: 165.837046 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.430183 GB ] [ VIRT MEM : 7.579704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.725315 s ] [ CPU TIME: 165.864481 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 0.430183 GB ] [ VIRT MEM : 7.579704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.725692 s ] [ CPU TIME: 165.891625 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5239900739183
* Estimated memory/thread (Gb) 0.1043081283569336E-06
* Number of virtual MOs 0
* Number of active MOs 48
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 0.432598 GB ] [ VIRT MEM : 7.585957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.759758 s ] [ CPU TIME: 167.621483 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 0.432846 GB ] [ VIRT MEM : 7.585957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.936875 s ] [ CPU TIME: 179.640244 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.432846 GB ] [ VIRT MEM : 7.585957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.941128 s ] [ CPU TIME: 179.935479 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.432892 GB ] [ VIRT MEM : 7.585964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.157733 s ] [ CPU TIME: 194.729278 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2912798453604483E-11
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.52399007
# PT2 -0.60193038 0.00000000
# rPT2 -0.44884624 0.00000000
#
# E+PT2 -229.12592046 0.00000000
# E+rPT2 -228.97283631 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.523990073918
Variance = 1.34446756383607
PT norm = 0.584004653699243
PT2 = -0.601930382959834
rPT2 = -0.448846240005695
E+PT2 = -229.125920456878 +/- 0.000000000000000E+000
E+rPT2 = -228.972836313924 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.432892 GB ] [ VIRT MEM : 7.585964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.159499 s ] [ CPU TIME: 194.855826 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 = 161.108229778789
Ven = -857.395913627544
Vee = 239.114616192791
Vecp = 0.000000000000000E+000
T = 228.649077582045
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.433552 GB ] [ VIRT MEM : 7.585964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.177467 s ] [ CPU TIME: 196.114931 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.433552 GB ] [ VIRT MEM : 7.585964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.180652 s ] [ CPU TIME: 196.333435 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.433552 GB ] [ VIRT MEM : 7.585964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.184142 s ] [ CPU TIME: 196.572118 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.433964 GB ] [ VIRT MEM : 7.585964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.207172 s ] [ CPU TIME: 198.186210 s ] <<<<< ..
* Energy of state 1 -228.5474997080522
* S^2 of state 1 0.1674054687649811E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.434132 GB ] [ VIRT MEM : 7.585964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.270057 s ] [ CPU TIME: 202.636922 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 0.434132 GB ] [ VIRT MEM : 7.585964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.270447 s ] [ CPU TIME: 202.664893 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5474997080522
.. >>>>> [ RES MEM : 0.436646 GB ] [ VIRT MEM : 7.591373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.275637 s ] [ CPU TIME: 203.032224 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 0.436646 GB ] [ VIRT MEM : 7.591373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.276034 s ] [ CPU TIME: 203.060503 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) 0.1576246134936809E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -229.0991087761 0.00 1.3074795228 0.2751443446 0.0897
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.437637 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.379594 s ] [ CPU TIME: 209.495424 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 0.437637 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.379988 s ] [ CPU TIME: 209.522737 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 0.5154545129083560E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.54749971
# PT2 -0.55160907 0.00000000
# rPT2 -0.43258559 0.00000000
#
# E+PT2 -229.09910878 0.00000000
# E+rPT2 -228.98008530 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.674054687649811E-002
E = -228.547499708052
Variance = 1.30747952275042
PT norm = 0.524542033242225
PT2 = -0.551609068054861
rPT2 = -0.432585589525165
E+PT2 = -229.099108776107 +/- 0.000000000000000E+000
E+rPT2 = -228.980085297577 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.360534679662
Vee = 239.040381233163
Vecp = 0.000000000000000E+000
T = 228.664423959658
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4488 -229.17293157
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.438248 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.419565 s ] [ CPU TIME: 212.241076 s ] <<<<< ..
* Energy of state 1 -228.5608491130544
* S^2 of state 1 0.3788739703921844E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.438427 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.476643 s ] [ CPU TIME: 216.258208 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 0.438427 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.477041 s ] [ CPU TIME: 216.286586 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5608491130544
.. >>>>> [ RES MEM : 0.438427 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.480337 s ] [ CPU TIME: 216.519830 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 0.438427 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.480725 s ] [ CPU TIME: 216.547616 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) 0.1608791574835777E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -229.0874091739 0.00 1.2810239657 0.2488421921 0.1847
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.438919 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.679191 s ] [ CPU TIME: 229.951265 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 0.438919 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.679580 s ] [ CPU TIME: 229.979705 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 0.8039090457123423E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.56084911
# PT2 -0.52656006 0.00000000
# rPT2 -0.42163859 0.00000000
#
# E+PT2 -229.08740917 0.00000000
# E+rPT2 -228.98248770 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.788739703921844E-002
E = -228.560849113054
Variance = 1.28102396571869
PT norm = 0.498840848502636
PT2 = -0.526560060826974
rPT2 = -0.421638589842042
E+PT2 = -229.087409173881 +/- 0.000000000000000E+000
E+rPT2 = -228.982487702896 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.323834033710
Vee = 238.987090146456
Vecp = 0.000000000000000E+000
T = 228.667664995410
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4326 -229.07501961
-0.4488 -229.13558885
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.438957 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.720403 s ] [ CPU TIME: 232.842497 s ] <<<<< ..
* Energy of state 1 -228.5707973904942
* S^2 of state 1 0.2133286491026041E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.439056 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.771718 s ] [ CPU TIME: 236.425608 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 0.439056 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.772120 s ] [ CPU TIME: 236.454268 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5707973904942
.. >>>>> [ RES MEM : 0.439056 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.775339 s ] [ CPU TIME: 236.681881 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 0.439056 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.775719 s ] [ CPU TIME: 236.709075 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) 0.1673882454633713E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -229.0790751817 0.00 1.2537410527 0.2351212463 0.1285
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.439182 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.917430 s ] [ CPU TIME: 245.854560 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 0.439182 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.917824 s ] [ CPU TIME: 245.882668 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 0.1021262694686911
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.57079739
# PT2 -0.50827779 0.00000000
# rPT2 -0.41152056 0.00000000
#
# E+PT2 -229.07907518 0.00000000
# E+rPT2 -228.98231795 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.133286491026041E-002
E = -228.570797390494
Variance = 1.25374105266756
PT norm = 0.484893025646720
PT2 = -0.508277791173657
rPT2 = -0.411520563416515
E+PT2 = -229.079075181668 +/- 0.000000000000000E+000
E+rPT2 = -228.982317953911 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.381011941484
Vee = 239.001658924766
Vecp = 0.000000000000000E+000
T = 228.700325847435
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4216 -228.97541392
-0.4326 -229.02700094
-0.4488 -229.09219443
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.440395 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.958447 s ] [ CPU TIME: 248.720305 s ] <<<<< ..
* Energy of state 1 -228.5835624319038
* S^2 of state 1 0.1624874300979929E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 17
* Number of unique alpha determinants 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.440475 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.012320 s ] [ CPU TIME: 252.489791 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 0.440475 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.012702 s ] [ CPU TIME: 252.517234 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5835624319038
.. >>>>> [ RES MEM : 0.440475 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.016054 s ] [ CPU TIME: 252.753926 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 0.440475 GB ] [ VIRT MEM : 7.592152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.016436 s ] [ CPU TIME: 252.781322 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) 0.1804064214229584E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -229.0677502729 0.00 1.2166595463 0.2183515312 0.1630
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.441257 GB ] [ VIRT MEM : 7.592293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.192731 s ] [ CPU TIME: 264.189326 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 0.441257 GB ] [ VIRT MEM : 7.592293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.193149 s ] [ CPU TIME: 264.219371 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 0.1303596555569246
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.58356243
# PT2 -0.48418784 0.00000000
# rPT2 -0.39741226 0.00000000
#
# E+PT2 -229.06775027 0.00000000
# E+rPT2 -228.98097470 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.624874300979929E-002
E = -228.583562431904
Variance = 1.21665954628651
PT norm = 0.467280998089805
PT2 = -0.484187841005006
rPT2 = -0.397412264535612
E+PT2 = -229.067750272909 +/- 0.000000000000000E+000
E+rPT2 = -228.980974696439 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.458861608921
Vee = 239.024370744704
Vecp = 0.000000000000000E+000
T = 228.742698653524
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4115 -228.94313690
-0.4216 -228.95545764
-0.4326 -228.98877849
-0.4488 -229.04530710
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.442238 GB ] [ VIRT MEM : 7.604176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.238364 s ] [ CPU TIME: 267.392686 s ] <<<<< ..
* Energy of state 1 -228.5979216848747
* S^2 of state 1 0.8315359434275417E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 33
* Number of unique alpha determinants 32
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.442421 GB ] [ VIRT MEM : 7.604176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.291877 s ] [ CPU TIME: 271.163197 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 0.442421 GB ] [ VIRT MEM : 7.604176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.292271 s ] [ CPU TIME: 271.192017 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5979216848747
.. >>>>> [ RES MEM : 0.442421 GB ] [ VIRT MEM : 7.604176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.296048 s ] [ CPU TIME: 271.462918 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 0.442421 GB ] [ VIRT MEM : 7.604176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.296436 s ] [ CPU TIME: 271.491133 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) 0.2064427733421326E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
78 -229.0601085715 0.00 1.1810273415 0.2031967007 0.2571
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.443821 GB ] [ VIRT MEM : 7.619801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.567539 s ] [ CPU TIME: 289.433745 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 0.443821 GB ] [ VIRT MEM : 7.619801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.567936 s ] [ CPU TIME: 289.462139 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 0.1614001590245737
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.59792168
# PT2 -0.46218689 0.00000000
# rPT2 -0.38413244 0.00000000
#
# E+PT2 -229.06010857 0.00000000
# E+rPT2 -228.98205413 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 8.315359434275417E-003
E = -228.597921684875
Variance = 1.18102734146159
PT norm = 0.450773447249287
PT2 = -0.462186886616583
rPT2 = -0.384132441794764
E+PT2 = -229.060108571491 +/- 0.000000000000000E+000
E+rPT2 = -228.982054126669 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.452804595134
Vee = 238.996434009488
Vecp = 0.000000000000000E+000
T = 228.750219121983
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3974 -229.01327775
-0.4115 -228.97759793
-0.4216 -228.97362874
-0.4326 -228.98900276
-0.4488 -229.02731413
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.450592 GB ] [ VIRT MEM : 7.619869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.621062 s ] [ CPU TIME: 293.208239 s ] <<<<< ..
* Energy of state 1 -228.6164456644224
* S^2 of state 1 0.1688481393925026E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 60
* Number of unique alpha determinants 59
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.450657 GB ] [ VIRT MEM : 7.619869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.678401 s ] [ CPU TIME: 297.231328 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 0.450657 GB ] [ VIRT MEM : 7.619869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.678809 s ] [ CPU TIME: 297.260763 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6164456644224
.. >>>>> [ RES MEM : 0.450657 GB ] [ VIRT MEM : 7.619869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.682314 s ] [ CPU TIME: 297.509311 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 0.450657 GB ] [ VIRT MEM : 7.619869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.682697 s ] [ CPU TIME: 297.536656 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) 0.2585154771804809E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
154 -229.0507389373 0.00 1.1342374201 0.1859930306 0.4236
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.450745 GB ] [ VIRT MEM : 7.619869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.196147 s ] [ CPU TIME: 331.903194 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 0.450745 GB ] [ VIRT MEM : 7.619869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.196539 s ] [ CPU TIME: 331.932123 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 0.2015859954074189
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.61644566
# PT2 -0.43429327 0.00000000
# rPT2 -0.36618535 0.00000000
#
# E+PT2 -229.05073894 0.00000000
# E+rPT2 -228.98263101 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.688481393925026E-002
E = -228.616445664422
Variance = 1.13423742009709
PT norm = 0.431269093083377
PT2 = -0.434293272902519
rPT2 = -0.366185349896095
E+PT2 = -229.050738937325 +/- 0.000000000000000E+000
E+rPT2 = -228.982631014319 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.434446787182
Vee = 238.952920052185
Vecp = 0.000000000000000E+000
T = 228.756851291786
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3841 -228.99440160
-0.3974 -229.00172453
-0.4115 -228.98760273
-0.4216 -228.98282143
-0.4326 -228.99030389
-0.4488 -229.01563330
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.455235 GB ] [ VIRT MEM : 7.620029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.330635 s ] [ CPU TIME: 341.398106 s ] <<<<< ..
* Energy of state 1 -228.6410503150071
* S^2 of state 1 0.2230960135085567E-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 : 0.455353 GB ] [ VIRT MEM : 7.620029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.386991 s ] [ CPU TIME: 345.283755 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 0.455353 GB ] [ VIRT MEM : 7.620029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.387377 s ] [ CPU TIME: 345.311505 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6410503150071
.. >>>>> [ RES MEM : 0.455353 GB ] [ VIRT MEM : 7.620029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.391060 s ] [ CPU TIME: 345.571690 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 0.455353 GB ] [ VIRT MEM : 7.620029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.391443 s ] [ CPU TIME: 345.599067 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) 0.3626608848571777E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
313 -229.0406489170 0.00 1.0739796110 0.1654523499 0.6204
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.455429 GB ] [ VIRT MEM : 7.620029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.025868 s ] [ CPU TIME: 387.755409 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 0.455429 GB ] [ VIRT MEM : 7.620029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.026261 s ] [ CPU TIME: 387.784183 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 0.2545174039340782
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64105032
# PT2 -0.39959860 0.00000000
# rPT2 -0.34286996 0.00000000
#
# E+PT2 -229.04064892 0.00000000
# E+rPT2 -228.98392028 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.230960135085567E-002
E = -228.641050315007
Variance = 1.07397961100258
PT norm = 0.406758343310829
PT2 = -0.399598602031036
rPT2 = -0.342869961248478
E+PT2 = -229.040648917038 +/- 0.000000000000000E+000
E+rPT2 = -228.983920276256 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.597458531299
Vee = 239.018697624580
Vecp = 0.000000000000000E+000
T = 228.829480812923
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3662 -229.00287982
-0.3841 -228.99952759
-0.3974 -229.00155068
-0.4115 -228.99405068
-0.4216 -228.99003161
-0.4326 -228.99341197
-0.4488 -229.00940119
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.467655 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.252057 s ] [ CPU TIME: 403.842906 s ] <<<<< ..
* Energy of state 1 -228.6729045984280
* S^2 of state 1 0.2546306276571611E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 187
* Number of unique alpha determinants 187
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.467655 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.314067 s ] [ CPU TIME: 408.113049 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 0.467655 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.314455 s ] [ CPU TIME: 408.141293 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6729045984280
.. >>>>> [ RES MEM : 0.467655 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.317990 s ] [ CPU TIME: 408.394453 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 0.467655 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.318372 s ] [ CPU TIME: 408.422298 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) 0.5709517002105713E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
476 -229.0281209003 0.223E-02 0.9876386492 0.1416331964 1.0031
629 -229.0304260918 0.00 0.9941501244 0.1426344027 1.1806
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.469185 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.513999 s ] [ CPU TIME: 488.386207 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 0.469185 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.514394 s ] [ CPU TIME: 488.414876 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 0.3224606486389189
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.67290460
# PT2 -0.35752149 0.00000000
# rPT2 -0.31289229 0.00000000
#
# E+PT2 -229.03042609 0.00000000
# E+rPT2 -228.98579689 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.546306276571611E-002
E = -228.672904598428
Variance = 0.994150124443947
PT norm = 0.377669700573644
PT2 = -0.357521493336968
rPT2 = -0.312892288629100
E+PT2 = -229.030426091765 +/- 0.000000000000000E+000
E+rPT2 = -228.985796887057 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.602332369042
Vee = 238.967519410552
Vecp = 0.000000000000000E+000
T = 228.853678581272
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3429 -229.00538403
-0.3662 -229.00440308
-0.3841 -229.00240918
-0.3974 -229.00287304
-0.4115 -228.99845766
-0.4216 -228.99544180
-0.4326 -228.99681280
=========== ===================
* Number of unique alpha determinants 296
* Number of unique beta determinants 297
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.469704 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.562509 s ] [ CPU TIME: 491.773969 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 0.469704 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.563609 s ] [ CPU TIME: 491.851761 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.469704 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.564935 s ] [ CPU TIME: 491.945858 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.469704 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.565745 s ] [ CPU TIME: 492.003917 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.469704 GB ] [ VIRT MEM : 7.752735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.566123 s ] [ CPU TIME: 492.030807 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) 0.2539642155170441E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.6730949081 0.025580 0.189E-01
2 -228.7125540322 0.034188 0.154E-02
3 -228.7130099381 0.033633 0.621E-04
4 -228.7130628888 0.034250 0.190E-05
5 -228.7130649981 0.034269 0.102E-06
6 -228.7130651266 0.034268 0.492E-08
7 -228.7130651317 0.034269 0.149E-09
8 -228.7130651319 0.034269 0.262E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.470222 GB ] [ VIRT MEM : 7.782455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.629154 s ] [ CPU TIME: 496.552943 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.470222 GB ] [ VIRT MEM : 7.782455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.629554 s ] [ CPU TIME: 496.582085 s ] <<<<< ..
* Energy of state 1 -228.7130651318980
* S^2 of state 1 0.3426935407558218E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.470333 GB ] [ VIRT MEM : 7.782455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.696827 s ] [ CPU TIME: 501.024921 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 0.470333 GB ] [ VIRT MEM : 7.782455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.697221 s ] [ CPU TIME: 501.054248 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 56
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7130651318980
.. >>>>> [ RES MEM : 0.470333 GB ] [ VIRT MEM : 7.782455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.707012 s ] [ CPU TIME: 501.754075 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 0.470333 GB ] [ VIRT MEM : 7.782455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.707398 s ] [ CPU TIME: 501.782251 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 56
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9876972436904908E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
14 -229.0225048423 0.105E-03 0.8982829537 0.1177175876 1.0358
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.471622 GB ] [ VIRT MEM : 7.795017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.889860 s ] [ CPU TIME: 582.021619 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 0.471622 GB ] [ VIRT MEM : 7.795017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.890256 s ] [ CPU TIME: 582.050919 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 56
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4058255079857565
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.71306513
# PT2 -0.30941252 0.00005645
# rPT2 -0.27682729 0.00005051
#
# E+PT2 -229.02247765 0.00005645
# E+rPT2 -228.98989242 0.00005051
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.426935407558218E-002
E = -228.713065131898
Variance = 0.898128634858828
PT norm = 0.343088308547429
PT2 = -0.309412518692571
rPT2 = -0.276827292315866
E+PT2 = -229.022477650591 +/- 5.645003074206753E-005
E+rPT2 = -228.989892424214 +/- 5.050509665060017E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.584356951660
Vee = 238.891039380213
Vecp = 0.000000000000000E+000
T = 228.872022660761
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3129 -229.02132890
-0.3429 -229.01488807
-0.3662 -229.01174671
-0.3841 -229.00918442
-0.3974 -229.00840365
-0.4115 -229.00506561
-0.4216 -229.00249330
=========== ===================
* Number of unique alpha determinants 460
* Number of unique beta determinants 460
.. >>>>> [ RES MEM : 0.472012 GB ] [ VIRT MEM : 7.795017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.945901 s ] [ CPU TIME: 586.011729 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) 0.4631269723176956E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.7130858561 0.034267 0.210E-01
2 -228.7606662333 0.039742 0.176E-02
3 -228.7613089240 0.038737 0.716E-04
4 -228.7613767316 0.039413 0.206E-05
5 -228.7613786725 0.039447 0.889E-07
6 -228.7613787696 0.039452 0.355E-08
7 -228.7613787740 0.039454 0.104E-09
8 -228.7613787741 0.039454 0.281E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.475883 GB ] [ VIRT MEM : 7.795017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.991207 s ] [ CPU TIME: 589.264018 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.475883 GB ] [ VIRT MEM : 7.795017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.991610 s ] [ CPU TIME: 589.293471 s ] <<<<< ..
* Energy of state 1 -228.7613787741117
* S^2 of state 1 0.3945419799547314E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.475960 GB ] [ VIRT MEM : 7.795017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.081575 s ] [ CPU TIME: 594.826795 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 0.475960 GB ] [ VIRT MEM : 7.795017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.081978 s ] [ CPU TIME: 594.855542 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 71
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7613787741117
.. >>>>> [ RES MEM : 0.456966 GB ] [ VIRT MEM : 7.772663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.093326 s ] [ CPU TIME: 595.656915 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 0.456966 GB ] [ VIRT MEM : 7.772663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.093711 s ] [ CPU TIME: 595.684571 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 71
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1820905208587647E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0168907955 0.108E-02 0.7881768489 0.0916816642 1.2581
38 -229.0164682462 0.692E-04 0.7846376934 0.0916561990 2.2911
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.463783 GB ] [ VIRT MEM : 7.772678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.491898 s ] [ CPU TIME: 757.626598 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 0.463783 GB ] [ VIRT MEM : 7.772678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.492290 s ] [ CPU TIME: 757.655058 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 71
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5039835394019390
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.76137877
# PT2 -0.25504842 0.00006766
# rPT2 -0.23363601 0.00006198
#
# E+PT2 -229.01642719 0.00006766
# E+rPT2 -228.99501478 0.00006198
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.945419799547314E-002
E = -228.761378774112
Variance = 0.784399668148189
PT norm = 0.302735148939426
PT2 = -0.255048415455714
rPT2 = -0.233636009216291
E+PT2 = -229.016427189567 +/- 6.765994012756917E-005
E+rPT2 = -228.995014783328 +/- 6.197959852827733E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.622963664953
Vee = 238.837012437631
Vecp = 0.000000000000000E+000
T = 228.916342674420
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2768 -229.02272333
-0.3129 -229.02217530
-0.3429 -229.01888520
-0.3662 -229.01640854
-0.3841 -229.01424780
-0.3974 -229.01319060
-0.4115 -229.01067686
=========== ===================
* Number of unique alpha determinants 762
* Number of unique beta determinants 762
.. >>>>> [ RES MEM : 0.462769 GB ] [ VIRT MEM : 7.769325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.549937 s ] [ CPU TIME: 761.684262 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) 0.8756499737501144E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.7614074462 0.039503 0.222E-01
2 -228.8149110401 0.036696 0.150E-02
3 -228.8155512568 0.035218 0.634E-04
4 -228.8156211113 0.035467 0.131E-05
5 -228.8156233262 0.035443 0.629E-07
6 -228.8156234268 0.035440 0.215E-08
7 -228.8156234304 0.035442 0.598E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.467884 GB ] [ VIRT MEM : 7.773926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.615874 s ] [ CPU TIME: 766.392020 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.466667 GB ] [ VIRT MEM : 7.771626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.616444 s ] [ CPU TIME: 766.433915 s ] <<<<< ..
* Energy of state 1 -228.8156234304253
* S^2 of state 1 0.3544160724598618E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.466667 GB ] [ VIRT MEM : 7.771626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.748717 s ] [ CPU TIME: 774.033524 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 0.466667 GB ] [ VIRT MEM : 7.771626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.749131 s ] [ CPU TIME: 774.063221 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 87
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8156234304253
.. >>>>> [ RES MEM : 0.468239 GB ] [ VIRT MEM : 7.771626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.756681 s ] [ CPU TIME: 774.597661 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 0.468239 GB ] [ VIRT MEM : 7.771626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.757094 s ] [ CPU TIME: 774.627176 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 87
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3487279415130615E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0152339350 0.106E-02 0.6617217023 0.0666976333 2.3877
42 -229.0146536981 0.114E-03 0.6604121915 0.0664958617 3.4994
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.477325 GB ] [ VIRT MEM : 7.744873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.396647 s ] [ CPU TIME: 1020.486437 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 0.477325 GB ] [ VIRT MEM : 7.744873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.397029 s ] [ CPU TIME: 1020.514020 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 87
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6098460143745065
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.81562343
# PT2 -0.19898064 0.00009895
# rPT2 -0.18657483 0.00009278
#
# E+PT2 -229.01460407 0.00009895
# E+rPT2 -229.00219826 0.00009278
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.544160724598618E-002
E = -228.815623430425
Variance = 0.660019096880662
PT norm = 0.257861210745017
PT2 = -0.198980638842653
rPT2 = -0.186574829876958
E+PT2 = -229.014604069268 +/- 9.894986486222108E-005
E+rPT2 = -229.002198260302 +/- 9.278065599947977E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.633920232296
Vee = 238.750722886549
Vecp = 0.000000000000000E+000
T = 228.959344136533
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2336 -229.03067727
-0.2768 -229.02743837
-0.3129 -229.02584124
-0.3429 -229.02331839
-0.3662 -229.02121455
-0.3841 -229.01935390
-0.3974 -229.01823188
=========== ===================
* Number of unique alpha determinants 1321
* Number of unique beta determinants 1321
.. >>>>> [ RES MEM : 0.464653 GB ] [ VIRT MEM : 7.696812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.649094 s ] [ CPU TIME: 1038.388357 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) 0.1689816266298294E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8156536217 0.035433 0.210E-01
2 -228.8695828339 0.029757 0.125E-02
3 -228.8702286851 0.028511 0.711E-04
4 -228.8703066943 0.028584 0.136E-05
5 -228.8703090956 0.028552 0.769E-07
6 -228.8703092105 0.028541 0.453E-08
7 -228.8703092164 0.028541 0.184E-09
8 -228.8703092168 0.028541 0.541E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.477367 GB ] [ VIRT MEM : 7.705990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.801239 s ] [ CPU TIME: 1049.314089 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.474739 GB ] [ VIRT MEM : 7.701401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.802132 s ] [ CPU TIME: 1049.378543 s ] <<<<< ..
* Energy of state 1 -228.8703092167507
* S^2 of state 1 0.2854112554245418E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.476131 GB ] [ VIRT MEM : 7.701401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.005759 s ] [ CPU TIME: 1060.517580 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 0.476131 GB ] [ VIRT MEM : 7.701401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.006184 s ] [ CPU TIME: 1060.547959 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -228.8703092167507
.. >>>>> [ RES MEM : 0.469913 GB ] [ VIRT MEM : 7.696812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.014903 s ] [ CPU TIME: 1061.165290 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 0.469913 GB ] [ VIRT MEM : 7.696812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.015316 s ] [ CPU TIME: 1061.194939 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10629
* Number of fragmented tasks 389
* Number of threads for PT2 72
* Memory (Gb) 0.6823648810386658E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0171796913 0.176E-03 0.5382359668 0.0445991082 2.3458
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.473362 GB ] [ VIRT MEM : 7.701508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.878881 s ] [ CPU TIME: 1259.933251 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 0.473362 GB ] [ VIRT MEM : 7.701508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.879296 s ] [ CPU TIME: 1259.963416 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 0.7111003560602436
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.87030922
# PT2 -0.14698523 0.00024641
# rPT2 -0.14069952 0.00023587
#
# E+PT2 -229.01729444 0.00024641
# E+rPT2 -229.01100873 0.00023587
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 2.854112554245418E-002
E = -228.870309216751
Variance = 0.537896384598995
PT norm = 0.211363892142150
PT2 = -0.146985225608824
rPT2 = -0.140699517587804
E+PT2 = -229.017294442360 +/- 2.464050660090792E-004
E+rPT2 = -229.011008734339 +/- 2.358677464014932E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.701914168448
Vee = 238.700185499539
Vecp = 0.000000000000000E+000
T = 229.023189673370
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1866 -229.03803045
-0.2336 -229.03490164
-0.2768 -229.03200516
-0.3129 -229.03014273
-0.3429 -229.02796539
-0.3662 -229.02610599
-0.3841 -229.02446659
=========== ===================
* Number of unique alpha determinants 2575
* Number of unique beta determinants 2575
.. >>>>> [ RES MEM : 0.457024 GB ] [ VIRT MEM : 7.677483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.978428 s ] [ CPU TIME: 1266.932227 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) 0.3351029753684998E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8703096114 0.028540 0.168E-01
2 -228.9161997425 0.016785 0.821E-03
3 -228.9167288826 0.015878 0.723E-04
4 -228.9168027061 0.015765 0.137E-05
5 -228.9168050877 0.015713 0.109E-06
6 -228.9168052346 0.015697 0.513E-08
7 -228.9168052432 0.015695 0.250E-09
8 -228.9168052436 0.015695 0.971E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.477219 GB ] [ VIRT MEM : 7.701275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.362332 s ] [ CPU TIME: 1294.459586 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.468483 GB ] [ VIRT MEM : 7.683498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.364029 s ] [ CPU TIME: 1294.581798 s ] <<<<< ..
* Energy of state 1 -228.9168052435818
* S^2 of state 1 0.1569469883673651E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.471653 GB ] [ VIRT MEM : 7.683498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.794410 s ] [ CPU TIME: 1320.164460 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 0.471653 GB ] [ VIRT MEM : 7.683498 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.794864 s ] [ CPU TIME: 1320.196819 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -228.9168052435818
.. >>>>> [ RES MEM : 0.460461 GB ] [ VIRT MEM : 7.670311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.805820 s ] [ CPU TIME: 1320.983361 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 0.460461 GB ] [ VIRT MEM : 7.670311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.806256 s ] [ CPU TIME: 1321.015285 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21432
* Number of fragmented tasks 476
* Number of threads for PT2 72
* Memory (Gb) 0.1349263250827789
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0218867432 0.112E-02 0.4318284310 0.0283399679 3.1298
15 -229.0223289580 0.409E-03 0.4351256841 0.0283691042 4.4077
24 -229.0225141344 0.302E-03 0.4369779563 0.0283683672 5.6369
30 -229.0223731344 0.268E-03 0.4360651816 0.0283460841 7.0104
41 -229.0224574136 0.180E-03 0.4367073361 0.0283614234 8.2990
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.629749 GB ] [ VIRT MEM : 7.829475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.994964 s ] [ CPU TIME: 1965.045541 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 0.629749 GB ] [ VIRT MEM : 7.829475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.995403 s ] [ CPU TIME: 1965.077347 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 0.7926375495292134
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.91680524
# PT2 -0.10568032 0.00016664
# rPT2 -0.10276464 0.00016204
#
# E+PT2 -229.02248556 0.00016664
# E+rPT2 -229.01956989 0.00016204
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.569469883673651E-002
E = -228.916805243582
Variance = 0.436691390111424
PT norm = 0.168440841085260
PT2 = -0.105680315783914
rPT2 = -0.102764644713315
E+PT2 = -229.022485559366 +/- 1.666377457643678E-004
E+rPT2 = -229.019569888295 +/- 1.620402873730773E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.725062183118
Vee = 238.625391194226
Vecp = 0.000000000000000E+000
T = 229.074635966521
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1407 -229.04276185
-0.1866 -229.04056231
-0.2336 -229.03803767
-0.2768 -229.03558985
-0.3129 -229.03381781
-0.3429 -229.03193434
-0.3662 -229.03030643
=========== ===================
* Number of unique alpha determinants 5488
* Number of unique beta determinants 5488
.. >>>>> [ RES MEM : 0.633366 GB ] [ VIRT MEM : 7.829475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.169064 s ] [ CPU TIME: 1977.470346 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) 0.6771374121308327E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9168063786 0.015693 0.991E-02
2 -228.9455786134 0.004794 0.272E-03
3 -228.9459343607 0.004375 0.540E-04
4 -228.9459698684 0.004329 0.246E-05
5 -228.9459733340 0.004303 0.184E-06
6 -228.9459736111 0.004297 0.799E-08
7 -228.9459736259 0.004296 0.482E-09
8 -228.9459736267 0.004296 0.266E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.674179 GB ] [ VIRT MEM : 7.884453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.278273 s ] [ CPU TIME: 2057.086978 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.657887 GB ] [ VIRT MEM : 7.856613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.280789 s ] [ CPU TIME: 2057.268204 s ] <<<<< ..
* Energy of state 1 -228.9459736267031
* S^2 of state 1 0.4296378777527486E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.640850 GB ] [ VIRT MEM : 7.837212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.719867 s ] [ CPU TIME: 2079.364686 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 0.640850 GB ] [ VIRT MEM : 7.837212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.720350 s ] [ CPU TIME: 2079.400414 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -228.9459736267031
.. >>>>> [ RES MEM : 0.639610 GB ] [ VIRT MEM : 7.835979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.733846 s ] [ CPU TIME: 2080.368639 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 0.639610 GB ] [ VIRT MEM : 7.835979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.734319 s ] [ CPU TIME: 2080.403332 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 50515
* Number of fragmented tasks 7917
* Number of threads for PT2 72
* Memory (Gb) 0.2683059990406036
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0259211998 0.127E-02 0.3656914679 0.0190257916 3.6827
8 -229.0266188535 0.577E-03 0.3697087002 0.0191031016 5.3819
12 -229.0269450994 0.453E-03 0.3709568145 0.0192034827 6.4111
17 -229.0268275961 0.333E-03 0.3699031092 0.0191931932 7.6319
20 -229.0266755896 0.328E-03 0.3690083564 0.0191627283 8.9133
24 -229.0264988479 0.308E-03 0.3684460421 0.0191158892 10.3489
29 -229.0264330163 0.310E-03 0.3686908931 0.0190787863 11.9061
36 -229.0264823447 0.288E-03 0.3687678745 0.0190920709 13.1878
42 -229.0266973974 0.300E-03 0.3700387697 0.0191229457 14.2611
47 -229.0269420570 0.280E-03 0.3715427757 0.0191658508 15.3602
48 -229.0269004896 0.277E-03 0.3712244857 0.0191621168 16.9805
62 -229.0268494806 0.226E-03 0.3708975716 0.0191538080 18.2517
74 -229.0268667256 0.197E-03 0.3710922406 0.0191542230 19.4412
77 -229.0268557849 0.189E-03 0.3710111624 0.0191528076 20.6770
89 -229.0269648958 0.158E-03 0.3720317619 0.0191576653 21.9382
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.921547 GB ] [ VIRT MEM : 8.096523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.588073 s ] [ CPU TIME: 3695.555363 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 0.921547 GB ] [ VIRT MEM : 8.096523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.588559 s ] [ CPU TIME: 3695.590413 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 0.8415816506248428
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.94597363
# PT2 -0.08095465 0.00014289
# rPT2 -0.07943369 0.00014021
#
# E+PT2 -229.02692827 0.00014289
# E+rPT2 -229.02540732 0.00014021
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.296378777527486E-003
E = -228.945973626703
Variance = 0.371981934913092
PT norm = 0.138374453538098
PT2 = -8.095464809856812E-002
rPT2 = -7.943369231755298E-002
E+PT2 = -229.026928274802 +/- 1.428945821073536E-004
E+rPT2 = -229.025407319021 +/- 1.402099142613851E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.773552908304
Vee = 238.606552947388
Vecp = 0.000000000000000E+000
T = 229.112796555424
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1028 -229.04528172
-0.1407 -229.04386055
-0.1866 -229.04205453
-0.2336 -229.03997216
-0.2768 -229.03790939
-0.3129 -229.03632983
-0.3429 -229.03470571
=========== ===================
* Number of unique alpha determinants 10695
* Number of unique beta determinants 10671
.. >>>>> [ RES MEM : 0.924576 GB ] [ VIRT MEM : 8.096523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.964535 s ] [ CPU TIME: 3722.407388 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) 0.1346240639686584
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9459738271 0.004296 0.375E-02
2 -228.9574565407 0.001721 0.505E-03
3 -228.9578960890 0.001791 0.744E-04
4 -228.9579927970 0.001927 0.191E-04
5 -228.9580148489 0.002016 0.159E-05
6 -228.9580169905 0.002039 0.126E-06
7 -228.9580172055 0.002041 0.106E-07
8 -228.9580172249 0.002040 0.756E-09
9 -228.9580172264 0.002040 0.488E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.026451 GB ] [ VIRT MEM : 8.215652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.925263 s ] [ CPU TIME: 3935.041102 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.989887 GB ] [ VIRT MEM : 8.159981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.929988 s ] [ CPU TIME: 3935.381014 s ] <<<<< ..
* Energy of state 1 -228.9580172264235
* S^2 of state 1 0.2040073004776351E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.956322 GB ] [ VIRT MEM : 8.121784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.710104 s ] [ CPU TIME: 3973.922457 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 0.956322 GB ] [ VIRT MEM : 8.121784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.710701 s ] [ CPU TIME: 3973.965852 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -228.9580172264235
.. >>>>> [ RES MEM : 0.956203 GB ] [ VIRT MEM : 8.121784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.737013 s ] [ CPU TIME: 3975.854983 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 0.956203 GB ] [ VIRT MEM : 8.121784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.737587 s ] [ CPU TIME: 3975.896562 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 103052
* Number of fragmented tasks 8856
* Number of threads for PT2 72
* Memory (Gb) 0.5350653469562531
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0304112679 0.112E-02 0.3511640224 0.0160226152 5.1825
5 -229.0302161631 0.661E-03 0.3516406130 0.0158905671 8.6770
8 -229.0296049016 0.504E-03 0.3477328759 0.0157806184 10.8586
12 -229.0292798662 0.565E-03 0.3465704547 0.0157100346 12.1439
14 -229.0289049580 0.561E-03 0.3430733894 0.0156977617 14.1755
15 -229.0289688814 0.532E-03 0.3439504847 0.0156914922 16.0911
24 -229.0288483082 0.360E-03 0.3415896511 0.0157160455 17.3876
27 -229.0288952427 0.332E-03 0.3421494528 0.0157106203 18.7326
28 -229.0288489349 0.318E-03 0.3417085633 0.0157092828 19.8492
31 -229.0290773815 0.316E-03 0.3432554626 0.0157408282 21.2756
32 -229.0290673419 0.316E-03 0.3428893267 0.0157500682 23.4618
41 -229.0288727748 0.265E-03 0.3423259966 0.0157032476 25.3335
43 -229.0289297070 0.256E-03 0.3425114356 0.0157181686 26.4646
49 -229.0290235942 0.235E-03 0.3432089247 0.0157211879 27.6098
52 -229.0289358881 0.231E-03 0.3423724997 0.0157171102 28.7684
58 -229.0289783748 0.220E-03 0.3424715954 0.0157306588 29.9850
62 -229.0289691504 0.201E-03 0.3423740160 0.0157289053 32.1326
74 -229.0291048320 0.181E-03 0.3435287254 0.0157395550 33.3915
77 -229.0290613352 0.170E-03 0.3431487902 0.0157362506 34.5916
84 -229.0290288228 0.157E-03 0.3430094994 0.0157288109 35.6846
89 -229.0289790248 0.153E-03 0.3427175998 0.0157213606 37.1586
95 -229.0289534843 0.145E-03 0.3424533771 0.0157199638 38.3886
103 -229.0289666958 0.143E-03 0.3425449040 0.0157217145 39.8320
107 -229.0289045300 0.139E-03 0.3420340421 0.0157163599 41.6131
114 -229.0288843489 0.134E-03 0.3418347722 0.0157152987 42.6807
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.409904 GB ] [ VIRT MEM : 8.542595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.678759 s ] [ CPU TIME: 6963.408744 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 1.409904 GB ] [ VIRT MEM : 8.542595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.679356 s ] [ CPU TIME: 6963.451376 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 0.8615316578605998
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.95801723
# PT2 -0.07085441 0.00012332
# rPT2 -0.06975834 0.00012141
#
# E+PT2 -229.02887164 0.00012332
# E+rPT2 -229.02777557 0.00012141
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.040073004776351E-003
E = -228.958017226424
Variance = 0.341739190954400
PT norm = 0.125349036034254
PT2 = -7.085441189314846E-002
rPT2 = -6.975834225326663E-002
E+PT2 = -229.028871638317 +/- 1.233223934508588E-004
E+rPT2 = -229.027775568677 +/- 1.214146797634897E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.773634501168
Vee = 238.580275668162
Vecp = 0.000000000000000E+000
T = 229.127111827793
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0794 -229.04485042
-0.1028 -229.04515519
-0.1407 -229.04415231
-0.1866 -229.04266675
-0.2336 -229.04090641
-0.2768 -229.03913606
-0.3129 -229.03774340
=========== ===================
* Number of unique beta determinants 18066
* Number of unique alpha determinants 18009
.. >>>>> [ RES MEM : 1.452229 GB ] [ VIRT MEM : 8.579811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.463508 s ] [ CPU TIME: 7019.438274 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) 0.2610876075923443
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9580172466 0.002040 0.163E-02
2 -228.9635382373 0.002256 0.412E-03
3 -228.9638513239 0.002664 0.713E-04
4 -228.9639623210 0.003172 0.185E-04
5 -228.9639884542 0.003464 0.115E-05
6 -228.9639907971 0.003539 0.183E-06
7 -228.9639911646 0.003553 0.246E-07
8 -228.9639912140 0.003548 0.295E-08
9 -228.9639912199 0.003545 0.406E-09
10 -228.9639912206 0.003543 0.408E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.565342 GB ] [ VIRT MEM : 8.715096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.171159 s ] [ CPU TIME: 7554.255678 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.484955 GB ] [ VIRT MEM : 8.604248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.185597 s ] [ CPU TIME: 7555.293147 s ] <<<<< ..
* Energy of state 1 -228.9639912206344
* S^2 of state 1 0.3542782849647478E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.416611 GB ] [ VIRT MEM : 8.530514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.608848 s ] [ CPU TIME: 7604.056335 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 1.416611 GB ] [ VIRT MEM : 8.530514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.609642 s ] [ CPU TIME: 7604.114485 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -228.9639912206344
.. >>>>> [ RES MEM : 1.417362 GB ] [ VIRT MEM : 8.530514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.656603 s ] [ CPU TIME: 7607.486835 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 1.417362 GB ] [ VIRT MEM : 8.530514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.657380 s ] [ CPU TIME: 7607.542781 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 199597
* Number of fragmented tasks 9397
* Number of threads for PT2 72
* Memory (Gb) 1.068584042787552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0295252547 0.181E-02 0.3225340843 0.0141062261 8.7732
5 -229.0293781995 0.100E-02 0.3228595955 0.0140357587 10.2207
6 -229.0294409315 0.809E-03 0.3226643917 0.0140763673 11.4632
7 -229.0294771652 0.728E-03 0.3236872552 0.0140661199 13.5063
9 -229.0292978877 0.666E-03 0.3226463916 0.0140305133 15.0134
11 -229.0291318612 0.565E-03 0.3221734684 0.0139842942 16.1038
13 -229.0292575622 0.580E-03 0.3224426416 0.0140323931 17.6161
14 -229.0293591034 0.546E-03 0.3230408838 0.0140497693 18.8302
15 -229.0293971881 0.514E-03 0.3227037564 0.0140880003 20.3072
19 -229.0291843390 0.487E-03 0.3215257235 0.0140499151 21.5322
20 -229.0291970506 0.462E-03 0.3215434530 0.0140561703 23.1772
24 -229.0290460789 0.420E-03 0.3204790115 0.0140372165 24.2032
27 -229.0289822075 0.408E-03 0.3201309218 0.0140246795 26.7295
29 -229.0292000514 0.435E-03 0.3212872091 0.0140732904 27.9742
31 -229.0290076079 0.439E-03 0.3199382245 0.0140488429 29.4962
34 -229.0291058200 0.401E-03 0.3206496489 0.0140606903 31.0080
36 -229.0290934508 0.376E-03 0.3205645213 0.0140582139 32.9362
40 -229.0295048583 0.368E-03 0.3233551674 0.0141122544 34.7711
43 -229.0296539247 0.335E-03 0.3242097052 0.0141386328 37.0042
47 -229.0295852894 0.326E-03 0.3235990608 0.0141336652 38.0322
49 -229.0295601321 0.307E-03 0.3234186414 0.0141299302 39.3073
51 -229.0295381088 0.282E-03 0.3231762960 0.0141307976 40.5672
55 -229.0297937677 0.269E-03 0.3247452687 0.0141735410 42.0151
62 -229.0298180632 0.233E-03 0.3250011535 0.0141740439 43.9268
65 -229.0298421652 0.229E-03 0.3249755384 0.0141862577 45.4322
71 -229.0298903356 0.212E-03 0.3252453337 0.0141935878 46.8126
76 -229.0298990162 0.201E-03 0.3253273129 0.0141929161 47.8672
80 -229.0299025448 0.193E-03 0.3254311519 0.0141910795 49.7136
85 -229.0299363058 0.193E-03 0.3257109409 0.0141937187 51.2802
91 -229.0299502335 0.175E-03 0.3259973293 0.0141886696 55.0662
103 -229.0299168005 0.151E-03 0.3258197886 0.0141833683 56.6816
110 -229.0299090930 0.140E-03 0.3257410317 0.0141845336 57.9444
114 -229.0298896658 0.136E-03 0.3257032444 0.0141789295 59.3746
122 -229.0299023769 0.129E-03 0.3258325138 0.0141791123 60.5452
125 -229.0299097382 0.129E-03 0.3258762774 0.0141803018 61.9232
128 -229.0299377309 0.126E-03 0.3259345314 0.0141887547 62.9783
134 -229.0299713330 0.122E-03 0.3261687854 0.0141945655 65.1728
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.970680 GB ] [ VIRT MEM : 9.059185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.394085 s ] [ CPU TIME: 12271.050636 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 1.970680 GB ] [ VIRT MEM : 9.059185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.394877 s ] [ CPU TIME: 12271.107226 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 0.8711958742210002
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.96399122
# PT2 -0.06597638 0.00012037
# rPT2 -0.06505307 0.00011869
#
# E+PT2 -229.02996760 0.00012037
# E+rPT2 -229.02904429 0.00011869
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.542782849647478E-003
E = -228.963991220634
Variance = 0.326172130491168
PT norm = 0.119135323872637
PT2 = -6.597637922420911E-002
rPT2 = -6.505306639034461E-002
E+PT2 = -229.029967599859 +/- 1.203696639492322E-004
E+rPT2 = -229.029044287025 +/- 1.186851390201724E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.777018032241
Vee = 238.564175921673
Vecp = 0.000000000000000E+000
T = 229.140621111144
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0698 -229.04658503
-0.0794 -229.04538383
-0.1028 -229.04528337
-0.1407 -229.04437939
-0.1866 -229.04305300
-0.2336 -229.04148485
-0.2768 -229.03990560
=========== ===================
* Number of unique beta determinants 33568
* Number of unique alpha determinants 32653
.. >>>>> [ RES MEM : 2.056019 GB ] [ VIRT MEM : 9.141247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.927860 s ] [ CPU TIME: 12380.892782 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) 0.5158521570265293
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9639912356 0.003543 0.920E-03
2 -228.9673655530 0.003753 0.136E-03
3 -228.9674623939 0.003964 0.200E-04
4 -228.9674963837 0.004230 0.514E-05
5 -228.9675050497 0.004422 0.771E-06
6 -228.9675064727 0.004533 0.122E-06
7 -228.9675067351 0.004578 0.243E-07
8 -228.9675067778 0.004591 0.230E-08
9 -228.9675067824 0.004594 0.215E-09
10 -228.9675067828 0.004593 0.311E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.393654 GB ] [ VIRT MEM : 9.537739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.082202 s ] [ CPU TIME: 13347.027713 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.086102 GB ] [ VIRT MEM : 9.170052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.114679 s ] [ CPU TIME: 13349.360937 s ] <<<<< ..
* Energy of state 1 -228.9675067827952
* S^2 of state 1 0.4593265093367724E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.029621 GB ] [ VIRT MEM : 9.108505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.967768 s ] [ CPU TIME: 13421.693987 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 2.029621 GB ] [ VIRT MEM : 9.108505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.968951 s ] [ CPU TIME: 13421.779249 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -228.9675067827952
.. >>>>> [ RES MEM : 2.050549 GB ] [ VIRT MEM : 9.127796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.090094 s ] [ CPU TIME: 13430.478927 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 2.050549 GB ] [ VIRT MEM : 9.127796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.091259 s ] [ CPU TIME: 13430.562883 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 383395
* Number of fragmented tasks 9778
* Number of threads for PT2 72
* Memory (Gb) 2.135621407367289
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0302906829 0.650E-03 0.3169232993 0.0131553890 15.8375
4 -229.0296057759 0.881E-03 0.3115615574 0.0130859019 16.9546
6 -229.0309065111 0.117E-02 0.3202520049 0.0132911176 22.3620
7 -229.0306303351 0.102E-02 0.3182577560 0.0132748502 24.1354
8 -229.0303799497 0.917E-03 0.3166139222 0.0132371814 25.5074
10 -229.0306235566 0.742E-03 0.3164650366 0.0133340000 27.0015
12 -229.0306987058 0.648E-03 0.3156971832 0.0133998925 28.8718
13 -229.0306408323 0.594E-03 0.3153726778 0.0133841451 31.2875
17 -229.0308522604 0.464E-03 0.3156925539 0.0134578402 33.7624
18 -229.0307075717 0.461E-03 0.3148748288 0.0134315177 36.0917
20 -229.0305034542 0.445E-03 0.3140550462 0.0133838759 37.4995
22 -229.0303372183 0.384E-03 0.3134246931 0.0133420785 40.8735
27 -229.0299983530 0.337E-03 0.3116090820 0.0132746768 43.0774
28 -229.0300513637 0.329E-03 0.3122271155 0.0132769422 44.4140
30 -229.0300921432 0.316E-03 0.3123988757 0.0132875255 47.9194
32 -229.0302608484 0.315E-03 0.3135159330 0.0133098002 49.3488
33 -229.0303700287 0.325E-03 0.3143904526 0.0133227614 50.4274
35 -229.0303606180 0.314E-03 0.3140525127 0.0133316767 55.6605
42 -229.0303860082 0.274E-03 0.3144618461 0.0133271882 57.1484
44 -229.0304048716 0.278E-03 0.3145787595 0.0133310551 58.7584
45 -229.0303921564 0.272E-03 0.3145759306 0.0133253485 59.8119
50 -229.0304247490 0.258E-03 0.3147932503 0.0133303404 62.4704
53 -229.0304356123 0.259E-03 0.3148115585 0.0133351782 64.7007
58 -229.0304396958 0.218E-03 0.3153076692 0.0133214325 67.6428
68 -229.0304916361 0.184E-03 0.3160980906 0.0133121362 69.5076
69 -229.0304763685 0.182E-03 0.3160522491 0.0133077670 71.3018
71 -229.0304425843 0.182E-03 0.3157748384 0.0133061824 72.8764
77 -229.0304311961 0.171E-03 0.3158347132 0.0133023606 75.1740
80 -229.0304604893 0.161E-03 0.3160231951 0.0133065744 77.2086
85 -229.0303940239 0.154E-03 0.3156250201 0.0132965163 78.3652
87 -229.0303983478 0.151E-03 0.3156013628 0.0132986849 80.2592
91 -229.0304416698 0.154E-03 0.3160460201 0.0133003435 82.1754
97 -229.0304537819 0.146E-03 0.3161388862 0.0133009414 84.4304
104 -229.0303503226 0.144E-03 0.3155075551 0.0132831710 86.3245
107 -229.0303729919 0.143E-03 0.3156163674 0.0132872291 88.1342
114 -229.0303059711 0.140E-03 0.3152696706 0.0132734747 89.4871
118 -229.0303345568 0.142E-03 0.3154225372 0.0132797473 94.4735
125 -229.0302921387 0.135E-03 0.3151109270 0.0132747326 96.9005
128 -229.0303055540 0.132E-03 0.3151346567 0.0132786675 98.2168
138 -229.0302506048 0.132E-03 0.3145841302 0.0132752555 99.2295
143 -229.0302145978 0.130E-03 0.3143478202 0.0132709710 100.3835
145 -229.0302227106 0.126E-03 0.3144472836 0.0132705909 101.6304
151 -229.0301912956 0.123E-03 0.3142505375 0.0132653262 103.4758
152 -229.0301914429 0.122E-03 0.3142433195 0.0132655895 104.6604
156 -229.0301891028 0.124E-03 0.3141687151 0.0132670937 106.3771
159 -229.0302286130 0.125E-03 0.3144086172 0.0132738501 108.0332
165 -229.0302582028 0.123E-03 0.3145266376 0.0132810300 110.4815
172 -229.0302652325 0.122E-03 0.3145949354 0.0132818585 113.3111
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.240368 GB ] [ VIRT MEM : 9.284863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.435984 s ] [ CPU TIME: 21552.507530 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 2.240368 GB ] [ VIRT MEM : 9.284863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.437124 s ] [ CPU TIME: 21552.588616 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 0.8774803471348104
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.96750678
# PT2 -0.06274913 0.00012080
# rPT2 -0.06192676 0.00011922
#
# E+PT2 -229.03025592 0.00012080
# E+rPT2 -229.02943354 0.00011922
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.593265093367724E-003
E = -228.967506782795
Variance = 0.314548817070182
PT norm = 0.115238141971120
PT2 = -6.274913490049855E-002
rPT2 = -6.192675811954607E-002
E+PT2 = -229.030255917696 +/- 1.208044562205209E-004
E+rPT2 = -229.029433540915 +/- 1.192212187784608E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.784446504604
Vee = 238.557405969938
Vecp = 0.000000000000000E+000
T = 229.151303973082
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0651 -229.03714399
-0.0698 -229.04293721
-0.0794 -229.04427213
-0.1028 -229.04487241
-0.1407 -229.04426181
-0.1866 -229.04312164
-0.2336 -229.04172230
=========== ===================
* Number of unique beta determinants 64930
* Number of unique alpha determinants 65203
.. >>>>> [ RES MEM : 2.257774 GB ] [ VIRT MEM : 9.280045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 314.044538 s ] [ CPU TIME: 21809.412310 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) 1.026906833052635
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9675067911 0.004593 0.495E-03
2 -228.9694856560 0.004864 0.349E-04
3 -228.9695126766 0.004800 0.498E-05
4 -228.9695191188 0.004730 0.522E-06
5 -228.9695201279 0.004707 0.589E-07
6 -228.9695202354 0.004694 0.769E-08
7 -228.9695202496 0.004694 0.135E-08
8 -228.9695202523 0.004695 0.194E-09
9 -228.9695202527 0.004696 0.225E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.804161 GB ] [ VIRT MEM : 9.976467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.968615 s ] [ CPU TIME: 23806.937406 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.218239 GB ] [ VIRT MEM : 9.242569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.064652 s ] [ CPU TIME: 23813.347368 s ] <<<<< ..
* Energy of state 1 -228.9695202526946
* S^2 of state 1 0.4695824470905827E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.101902 GB ] [ VIRT MEM : 9.122429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.614140 s ] [ CPU TIME: 23915.790172 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 2.101902 GB ] [ VIRT MEM : 9.122429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.616012 s ] [ CPU TIME: 23915.924989 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -228.9695202526946
.. >>>>> [ RES MEM : 2.155670 GB ] [ VIRT MEM : 9.178097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.889907 s ] [ CPU TIME: 23935.594831 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 2.155670 GB ] [ VIRT MEM : 9.178097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 350.891734 s ] [ CPU TIME: 23935.726417 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 759727
* Number of fragmented tasks 9947
* Number of threads for PT2 72
* Memory (Gb) 2.605947904735804
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0294395019 0.123E-02 0.3018601514 0.0126366938 32.4803
4 -229.0293603360 0.833E-03 0.3011755366 0.0126364351 33.9385
5 -229.0294639503 0.682E-03 0.3035015409 0.0125868986 36.9178
6 -229.0300208407 0.805E-03 0.3066059262 0.0126796580 43.7330
8 -229.0296592289 0.665E-03 0.3040710595 0.0126215880 46.1695
9 -229.0299599053 0.607E-03 0.3058366024 0.0126689950 52.8105
12 -229.0300046086 0.446E-03 0.3054307997 0.0127067350 54.3525
14 -229.0302025520 0.436E-03 0.3060279319 0.0127676680 57.2725
15 -229.0302938455 0.412E-03 0.3065433589 0.0127802864 64.6189
19 -229.0300749809 0.404E-03 0.3052233529 0.0127403478 67.6148
20 -229.0300790371 0.383E-03 0.3056477707 0.0127261242 71.2654
24 -229.0301201023 0.349E-03 0.3057498912 0.0127403646 73.3045
27 -229.0300558460 0.316E-03 0.3051942094 0.0127353350 78.8864
28 -229.0300928494 0.306E-03 0.3053678066 0.0127425793 80.9610
29 -229.0300112789 0.307E-03 0.3047324887 0.0127342478 84.7915
30 -229.0300506725 0.299E-03 0.3047841441 0.0127462850 85.7985
31 -229.0300979023 0.293E-03 0.3051621970 0.0127510381 87.3976
32 -229.0300430880 0.306E-03 0.3048221838 0.0127405821 88.9941
33 -229.0300122896 0.299E-03 0.3046160489 0.0127349351 90.5863
35 -229.0300233593 0.287E-03 0.3044663716 0.0127430933 95.3336
36 -229.0300884612 0.286E-03 0.3048007508 0.0127577057 97.0037
40 -229.0303092036 0.294E-03 0.3062158843 0.0127922179 98.4436
41 -229.0303251903 0.288E-03 0.3062771835 0.0127969993 102.2201
43 -229.0304212164 0.279E-03 0.3066081163 0.0128223766 107.7072
47 -229.0305251107 0.276E-03 0.3070826807 0.0128471002 110.5435
50 -229.0305852833 0.275E-03 0.3074593051 0.0128579318 114.9515
53 -229.0304862928 0.270E-03 0.3071503627 0.0128301012 116.7865
58 -229.0304390667 0.249E-03 0.3071683281 0.0128129408 119.1525
62 -229.0304274047 0.238E-03 0.3070621977 0.0128106159 122.4488
63 -229.0304121771 0.235E-03 0.3069886264 0.0128071918 123.9625
69 -229.0304581673 0.224E-03 0.3073493779 0.0128119092 130.6074
74 -229.0304461937 0.215E-03 0.3071000132 0.0128146541 131.7035
77 -229.0304145593 0.211E-03 0.3068944004 0.0128089148 134.2066
80 -229.0304511084 0.204E-03 0.3070796643 0.0128158277 137.8865
84 -229.0304670500 0.198E-03 0.3072274570 0.0128167608 140.6065
86 -229.0304708280 0.194E-03 0.3072220846 0.0128179066 144.8795
96 -229.0305807312 0.181E-03 0.3080814197 0.0128292060 146.2584
97 -229.0305960936 0.180E-03 0.3082027113 0.0128311344 149.3491
103 -229.0305011009 0.179E-03 0.3075850530 0.0128166720 153.4285
104 -229.0304958402 0.177E-03 0.3075640521 0.0128155379 154.8486
107 -229.0305265997 0.176E-03 0.3078025894 0.0128194358 155.9965
110 -229.0305041893 0.171E-03 0.3077205079 0.0128140077 160.4922
115 -229.0304488604 0.165E-03 0.3075034061 0.0127996579 164.5935
124 -229.0303919948 0.151E-03 0.3071027091 0.0127918359 165.6385
127 -229.0304104010 0.147E-03 0.3072347038 0.0127938763 170.2071
138 -229.0303373790 0.136E-03 0.3066822755 0.0127854862 174.5785
141 -229.0303102282 0.135E-03 0.3064699662 0.0127822531 176.0735
142 -229.0303149422 0.134E-03 0.3064859893 0.0127833876 177.1775
144 -229.0303075885 0.133E-03 0.3064744780 0.0127809386 179.7035
151 -229.0302481945 0.126E-03 0.3060838755 0.0127722311 183.6880
158 -229.0302644771 0.122E-03 0.3060710224 0.0127783203 190.4455
170 -229.0302367303 0.114E-03 0.3057769682 0.0127772717 192.7945
171 -229.0302487907 0.114E-03 0.3058536194 0.0127790565 196.4351
175 -229.0303019736 0.120E-03 0.3060934641 0.0127910372 198.6835
186 -229.0302755308 0.117E-03 0.3059996396 0.0127844387 199.8738
188 -229.0303242191 0.114E-03 0.3063241793 0.0127918148 203.1900
199 -229.0303709945 0.112E-03 0.3066015592 0.0128007663 204.3539
201 -229.0303856999 0.111E-03 0.3066738837 0.0128038046 206.3379
205 -229.0303786435 0.110E-03 0.3066794351 0.0128007389 207.6778
207 -229.0303682409 0.109E-03 0.3066148794 0.0127988815 210.1250
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.457169 GB ] [ VIRT MEM : 9.477890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 563.557819 s ] [ CPU TIME: 39035.455183 s ] <<<<< ..
* Number of generators 655356
.. >>>>> [ RES MEM : 2.457169 GB ] [ VIRT MEM : 9.477890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 563.559700 s ] [ CPU TIME: 39035.589685 s ] <<<<< ..
* Number of selectors 655356
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8811355344782460
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.96952025
# PT2 -0.06087123 0.00010567
# rPT2 -0.06010166 0.00010434
#
# E+PT2 -229.03039148 0.00010567
# E+rPT2 -229.02962191 0.00010434
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.695824470905827E-003
E = -228.969520252695
Variance = 0.306694123314383
PT norm = 0.113157000266743
PT2 = -6.087123011683984E-002
rPT2 = -6.010165803330823E-002
E+PT2 = -229.030391482811 +/- 1.056728318132037E-004
E+rPT2 = -229.029621910728 +/- 1.043368499183894E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.788835689039
Vee = 238.553477264765
Vecp = 0.000000000000000E+000
T = 229.157608392791
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0619 -229.03582504
-0.0651 -229.03669440
-0.0698 -229.04131214
-0.0794 -229.04336141
-0.1028 -229.04443711
-0.1407 -229.04407239
-0.1866 -229.04308464
=========== ===================
* Number of unique beta determinants 126609
* Number of unique alpha determinants 122588
.. >>>>> [ RES MEM : 2.529076 GB ] [ VIRT MEM : 9.564510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 571.785482 s ] [ CPU TIME: 39603.900529 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) 2.044509567320347
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9695202546 0.004696 0.274E-03
2 -228.9706762353 0.004949 0.111E-04
3 -228.9706865083 0.004903 0.186E-05
4 -228.9706884134 0.004869 0.103E-06
5 -228.9706886491 0.004846 0.276E-07
6 -228.9706886912 0.004829 0.353E-08
7 -228.9706886981 0.004824 0.406E-09
8 -228.9706886990 0.004822 0.654E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.769836 GB ] [ VIRT MEM : 11.153809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.841721 s ] [ CPU TIME: 43559.333550 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.656666 GB ] [ VIRT MEM : 9.687489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 632.949177 s ] [ CPU TIME: 43563.408679 s ] <<<<< ..
* Energy of state 1 -228.9706886989749
* S^2 of state 1 0.4822488586973868E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.389336 GB ] [ VIRT MEM : 9.413502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.661823 s ] [ CPU TIME: 43716.290920 s ] <<<<< ..
* Number of generators 1310702
.. >>>>> [ RES MEM : 2.389336 GB ] [ VIRT MEM : 9.413502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.665212 s ] [ CPU TIME: 43716.535770 s ] <<<<< ..
* Number of selectors 1310702
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -228.9706886989749
.. >>>>> [ RES MEM : 2.517124 GB ] [ VIRT MEM : 9.542900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 646.304163 s ] [ CPU TIME: 43762.426822 s ] <<<<< ..
* Number of generators 1310702
.. >>>>> [ RES MEM : 2.517124 GB ] [ VIRT MEM : 9.542900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 646.307494 s ] [ CPU TIME: 43762.666254 s ] <<<<< ..
* Number of selectors 1310702
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1483180
* Number of fragmented tasks 10012
* Number of threads for PT2 72
* Memory (Gb) 2.655420644357800
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0331861274 0.139E-02 0.3190416228 0.0129894848 67.3415
4 -229.0327719954 0.110E-02 0.3145752541 0.0129807049 70.9574
5 -229.0321335586 0.988E-03 0.3110614123 0.0128613037 82.1835
6 -229.0321572209 0.822E-03 0.3123291436 0.0128187051 88.3087
7 -229.0322593650 0.697E-03 0.3127961451 0.0128457773 92.1695
8 -229.0319685127 0.709E-03 0.3115309660 0.0127765461 103.6978
9 -229.0321935059 0.659E-03 0.3130362153 0.0128001787 117.4994
12 -229.0323423650 0.622E-03 0.3140935736 0.0128188570 121.0675
14 -229.0323356528 0.545E-03 0.3136269207 0.0128507511 130.4580
17 -229.0322336392 0.488E-03 0.3129735637 0.0128405822 134.8382
18 -229.0322941140 0.464E-03 0.3132638980 0.0128510018 141.9276
19 -229.0320654131 0.496E-03 0.3121000961 0.0128015513 147.4495
20 -229.0320425885 0.464E-03 0.3119990630 0.0127939654 152.4414
22 -229.0320329990 0.421E-03 0.3120161322 0.0127898255 156.5745
24 -229.0319590332 0.411E-03 0.3114818999 0.0127814697 162.0205
27 -229.0321286905 0.379E-03 0.3120031134 0.0128299764 172.5381
28 -229.0320862466 0.368E-03 0.3117488638 0.0128223961 174.9955
29 -229.0319728635 0.359E-03 0.3108085505 0.0128143125 185.3776
32 -229.0320257288 0.365E-03 0.3105556936 0.0128436174 197.8308
34 -229.0319840125 0.353E-03 0.3101939716 0.0128404031 199.7840
36 -229.0319141761 0.327E-03 0.3097752371 0.0128281867 205.1705
39 -229.0321742083 0.362E-03 0.3112615043 0.0128731169 208.4142
40 -229.0321839099 0.357E-03 0.3115582618 0.0128643715 210.8725
41 -229.0321111608 0.356E-03 0.3112132762 0.0128486875 217.9165
42 -229.0320947178 0.348E-03 0.3111363245 0.0128442841 222.9465
43 -229.0320245288 0.347E-03 0.3107191877 0.0128313035 229.6569
47 -229.0318144341 0.344E-03 0.3093671285 0.0127961527 240.8495
48 -229.0318092476 0.337E-03 0.3093056219 0.0127971454 242.6486
58 -229.0317070256 0.281E-03 0.3089537682 0.0127717316 255.9965
63 -229.0316081781 0.263E-03 0.3084180006 0.0127511894 262.6812
68 -229.0315550175 0.257E-03 0.3080118805 0.0127448975 264.6334
69 -229.0315636254 0.253E-03 0.3080431247 0.0127467530 268.3635
71 -229.0315117607 0.249E-03 0.3077306242 0.0127380742 275.4305
74 -229.0314423180 0.238E-03 0.3073780585 0.0127237484 276.6506
77 -229.0314035521 0.232E-03 0.3072750079 0.0127129690 280.9155
80 -229.0314325356 0.217E-03 0.3074792379 0.0127165115 283.0265
82 -229.0313854908 0.215E-03 0.3072184492 0.0127072619 285.0485
84 -229.0313714172 0.214E-03 0.3071678011 0.0127031955 286.8585
86 -229.0313379873 0.215E-03 0.3068868932 0.0126998495 291.9501
91 -229.0313449750 0.211E-03 0.3070032842 0.0126978699 295.6135
93 -229.0312783234 0.209E-03 0.3065441712 0.0126887097 297.7625
96 -229.0312841715 0.204E-03 0.3065123164 0.0126922005 309.5655
97 -229.0312759091 0.202E-03 0.3064269560 0.0126918918 310.9625
101 -229.0313063190 0.196E-03 0.3066857555 0.0126948281 322.5035
111 -229.0311971523 0.179E-03 0.3062640167 0.0126687569 330.0975
120 -229.0311524416 0.172E-03 0.3060538084 0.0126581738 333.4862
122 -229.0311434322 0.169E-03 0.3060569520 0.0126554415 336.7226
123 -229.0311270979 0.163E-03 0.3059255608 0.0126537263 344.0911
128 -229.0311019387 0.158E-03 0.3057613014 0.0126500969 348.8240
131 -229.0311204131 0.155E-03 0.3058217586 0.0126547729 361.4815
149 -229.0310817539 0.140E-03 0.3056701237 0.0126446436 363.1055
152 -229.0310567835 0.138E-03 0.3055337544 0.0126398840 366.5156
153 -229.0310599772 0.138E-03 0.3055453536 0.0126409485 371.2935
154 -229.0310422468 0.138E-03 0.3054180822 0.0126386425 375.3314
155 -229.0310368159 0.137E-03 0.3053648056 0.0126383452 376.7475
165 -229.0309264201 0.123E-03 0.3045824372 0.0126241723 381.0615
168 -229.0309363470 0.122E-03 0.3046334007 0.0126262740 383.7965
171 -229.0308836350 0.119E-03 0.3042371678 0.0126199373 386.0456
172 -229.0308994230 0.120E-03 0.3043199082 0.0126231051 398.4064
182 -229.0309161270 0.115E-03 0.3044488685 0.0126249312 408.7459
198 -229.0309163556 0.108E-03 0.3045145370 0.0126235691 416.7913
220 -229.0308447983 0.984E-04 0.3040355554 0.0126120186 424.5794
221 -229.0308380012 0.982E-04 0.3039845888 0.0126110883 430.2324
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.676064 GB ] [ VIRT MEM : 9.830013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1081.209387 s ] [ CPU TIME: 74658.932715 s ] <<<<< ..
* Number of generators 1310702
.. >>>>> [ RES MEM : 2.676064 GB ] [ VIRT MEM : 9.830013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1081.212743 s ] [ CPU TIME: 74659.170735 s ] <<<<< ..
* Number of selectors 1310702
* 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 0.8826236797262768
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.97068870
# PT2 -0.06015368 0.00009677
# rPT2 -0.05940453 0.00009557
#
# E+PT2 -229.03084238 0.00009677
# E+rPT2 -229.03009322 0.00009557
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.822488586973868E-003
E = -228.970688698975
Variance = 0.304030263519679
PT norm = 0.112299093511944
PT2 = -6.015368109400405E-002
rPT2 = -5.940452549028099E-002
E+PT2 = -229.030842380069 +/- 9.677297802618605E-005
E+rPT2 = -229.030093224465 +/- 9.556776468830254E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.790266955058
Vee = 238.550528214867
Vecp = 0.000000000000000E+000
T = 229.160820262427
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0601 -229.07025513
-0.0619 -229.04359727
-0.0651 -229.03950305
-0.0698 -229.04202925
-0.0794 -229.04348305
-0.1028 -229.04441363
-0.1407 -229.04408173
=========== ===================
* Number of unique beta determinants 261619
* Number of unique alpha determinants 261743
.. >>>>> [ RES MEM : 3.020775 GB ] [ VIRT MEM : 10.170818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1101.810028 s ] [ CPU TIME: 76073.611618 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) 4.109506100416183
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9706886994 0.004822 0.130E-03
2 -228.9712571307 0.004998 0.294E-05
3 -228.9712610371 0.004975 0.721E-06
4 -228.9712615737 0.004961 0.236E-07
5 -228.9712616276 0.004947 0.741E-08
6 -228.9712616395 0.004935 0.145E-08
7 -228.9712616425 0.004929 0.148E-09
8 -228.9712616429 0.004928 0.222E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.332249 GB ] [ VIRT MEM : 13.192337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1259.563229 s ] [ CPU TIME: 86356.170102 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.105900 GB ] [ VIRT MEM : 10.261173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1259.769853 s ] [ CPU TIME: 86362.923744 s ] <<<<< ..
* Energy of state 1 -228.9712616428534
* S^2 of state 1 0.4927677199200033E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.444271 GB ] [ VIRT MEM : 9.589237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.351257 s ] [ CPU TIME: 86637.013902 s ] <<<<< ..
* Number of generators 2621041
.. >>>>> [ RES MEM : 2.444271 GB ] [ VIRT MEM : 9.589237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1281.357583 s ] [ CPU TIME: 86637.468587 s ] <<<<< ..
* Number of selectors 2621041
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -228.9712616428534
.. >>>>> [ RES MEM : 2.825447 GB ] [ VIRT MEM : 9.972095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1282.747748 s ] [ CPU TIME: 86730.671974 s ] <<<<< ..
* Number of generators 2621041
.. >>>>> [ RES MEM : 2.825447 GB ] [ VIRT MEM : 9.972095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1282.754016 s ] [ CPU TIME: 86731.122524 s ] <<<<< ..
* Number of selectors 2621041
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2919347
* Number of fragmented tasks 10040
* Number of threads for PT2 72
* Memory (Gb) 2.754319787286222
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0315629769 0.625E-03 0.3057657718 0.0126166566 166.4633
4 -229.0322394206 0.904E-03 0.3087741799 0.0127661051 198.2833
6 -229.0327222170 0.559E-03 0.3131156730 0.0128008832 230.0683
7 -229.0325472935 0.502E-03 0.3122260396 0.0127554128 234.2603
8 -229.0321792186 0.594E-03 0.3103361882 0.0126728583 266.5633
9 -229.0317810071 0.660E-03 0.3087170703 0.0125764217 292.6573
10 -229.0313733418 0.722E-03 0.3063992285 0.0124997376 297.1852
11 -229.0315041889 0.665E-03 0.3070078710 0.0125241830 304.0803
14 -229.0315359412 0.578E-03 0.3075718370 0.0125237307 345.4058
18 -229.0312949919 0.597E-03 0.3056753219 0.0125033889 357.4132
19 -229.0311581961 0.581E-03 0.3047792468 0.0124779381 369.8633
20 -229.0310555861 0.561E-03 0.3042236581 0.0124588496 376.4323
21 -229.0310804579 0.534E-03 0.3045084361 0.0124581085 399.9632
22 -229.0310198359 0.512E-03 0.3039528615 0.0124554860 418.7203
27 -229.0312377740 0.501E-03 0.3050611976 0.0125017135 452.3653
29 -229.0311023490 0.493E-03 0.3042198054 0.0124817720 480.6373
31 -229.0310945334 0.462E-03 0.3041734237 0.0124783120 483.5683
32 -229.0311124073 0.446E-03 0.3044552129 0.0124738509 508.5263
34 -229.0308697031 0.434E-03 0.3028386492 0.0124376611 522.1793
36 -229.0307648698 0.417E-03 0.3020488125 0.0124233711 533.8482
40 -229.0309804305 0.388E-03 0.3032603167 0.0124685218 536.9079
41 -229.0309611604 0.379E-03 0.3031896597 0.0124637897 554.1592
42 -229.0309621685 0.377E-03 0.3033087863 0.0124589394 569.5642
43 -229.0309154295 0.368E-03 0.3028440437 0.0124568593 585.9041
47 -229.0308801526 0.323E-03 0.3022511974 0.0124646012 587.4233
48 -229.0308806735 0.316E-03 0.3020711505 0.0124709490 607.9012
50 -229.0308733935 0.309E-03 0.3021470107 0.0124656886 609.7852
52 -229.0308127357 0.302E-03 0.3018833272 0.0124514444 617.0623
54 -229.0308436866 0.292E-03 0.3021680529 0.0124536283 633.4473
58 -229.0309812193 0.300E-03 0.3031258696 0.0124731051 643.1923
62 -229.0309082141 0.275E-03 0.3027112118 0.0124592480 656.4283
63 -229.0308467724 0.278E-03 0.3023205263 0.0124492418 689.2683
74 -229.0308998424 0.250E-03 0.3027289415 0.0124567056 701.2592
77 -229.0309397525 0.242E-03 0.3028613933 0.0124671345 741.8403
87 -229.0307970844 0.207E-03 0.3018892953 0.0124469042 742.8563
96 -229.0308634391 0.189E-03 0.3021339155 0.0124626836 751.6653
100 -229.0308163649 0.185E-03 0.3018368286 0.0124549806 757.7343
102 -229.0307273481 0.193E-03 0.3012622022 0.0124409375 758.8662
103 -229.0307104176 0.192E-03 0.3011585501 0.0124382673 788.9927
107 -229.0306627709 0.187E-03 0.3008753968 0.0124297540 804.8183
109 -229.0306864400 0.184E-03 0.3009820473 0.0124348831 824.4502
135 -229.0306508805 0.159E-03 0.3005506803 0.0124360173 827.5713
138 -229.0306350799 0.158E-03 0.3004918295 0.0124320331 828.9293
139 -229.0306554620 0.156E-03 0.3005672831 0.0124374400 835.2073
143 -229.0306274392 0.158E-03 0.3004116169 0.0124322795 847.8702
148 -229.0306110114 0.149E-03 0.3002239270 0.0124336801 856.4783
149 -229.0306140891 0.148E-03 0.3002756715 0.0124331374 859.5511
151 -229.0306290580 0.146E-03 0.3003467571 0.0124362706 861.4753
153 -229.0306266866 0.145E-03 0.3003151707 0.0124363537 864.2717
154 -229.0306236176 0.145E-03 0.3003123280 0.0124351281 869.5327
156 -229.0305987547 0.144E-03 0.3001779133 0.0124305296 879.4302
159 -229.0305879605 0.142E-03 0.3001204497 0.0124286110 881.6162
160 -229.0305860734 0.141E-03 0.3001006299 0.0124284912 885.8032
163 -229.0306191081 0.141E-03 0.3003211534 0.0124330111 890.3113
165 -229.0306550051 0.142E-03 0.3005537493 0.0124386420 897.1443
169 -229.0306209904 0.140E-03 0.3003522053 0.0124325262 905.6483
170 -229.0306289045 0.139E-03 0.3003675875 0.0124349752 906.8614
172 -229.0305768014 0.135E-03 0.2999822648 0.0124281333 934.8083
182 -229.0305655839 0.130E-03 0.2999441687 0.0124251210 953.2293
195 -229.0305916689 0.118E-03 0.3000940655 0.0124305097 957.0362
196 -229.0306150071 0.119E-03 0.3002020582 0.0124357584 966.4040
213 -229.0306111162 0.111E-03 0.3001361905 0.0124364183 969.9265
214 -229.0306097126 0.111E-03 0.3001198242 0.0124364141 977.7263
216 -229.0305972461 0.110E-03 0.3000537258 0.0124338498 981.7408
221 -229.0306460078 0.111E-03 0.3002503571 0.0124454021 993.4906
226 -229.0306512235 0.109E-03 0.3003261525 0.0124449312 995.2118
227 -229.0306435586 0.109E-03 0.3002892751 0.0124432474 996.3756
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.587410 GB ] [ VIRT MEM : 10.677006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2289.198638 s ] [ CPU TIME: 158310.206301 s ] <<<<< ..
* Number of generators 2621041
.. >>>>> [ RES MEM : 3.587410 GB ] [ VIRT MEM : 10.677006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2289.204723 s ] [ CPU TIME: 158310.643697 s ] <<<<< ..
* Number of selectors 2621041
* 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 0.8840611562735848
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.97126164
# PT2 -0.05938667 0.00010708
# rPT2 -0.05865674 0.00010577
#
# E+PT2 -229.03064832 0.00010708
# E+rPT2 -229.02991839 0.00010577
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.927677199200033E-003
E = -228.971261642853
Variance = 0.300313659272669
PT norm = 0.111553051806766
PT2 = -5.938667296611448E-002
rPT2 = -5.865674355920337E-002
E+PT2 = -229.030648315820 +/- 1.070824913963468E-004
E+rPT2 = -229.029918386413 +/- 1.057663264129995E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.790705132521
Vee = 238.548970328626
Vecp = 0.000000000000000E+000
T = 229.162243382253
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0594 -229.01620392
-0.0601 -229.04174816
-0.0619 -229.04053503
-0.0651 -229.03887846
-0.0698 -229.04144189
-0.0794 -229.04308672
-0.1028 -229.04418366
=========== ===================
* Number of unique beta determinants 515834
* Number of unique alpha determinants 520428
.. >>>>> [ RES MEM : 3.445808 GB ] [ VIRT MEM : 11.126812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2351.484666 s ] [ CPU TIME: 162587.656706 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242865
* Number of threads for diagonalization 72
* Memory(Gb) 8.211474899202585
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9712616112 0.004928 0.101E-03
2 -228.9717162188 0.005090 0.189E-05
3 -228.9717190366 0.005080 0.498E-06
4 -228.9717193833 0.005075 0.120E-07
5 -228.9717194102 0.005069 0.317E-08
6 -228.9717194151 0.005065 0.696E-09
7 -228.9717194166 0.005062 0.774E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.127056 GB ] [ VIRT MEM : 17.456417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2766.616224 s ] [ CPU TIME: 190513.887653 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.752254 GB ] [ VIRT MEM : 11.440777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2767.006303 s ] [ CPU TIME: 190520.622966 s ] <<<<< ..
* Energy of state 1 -228.9717194166205
* S^2 of state 1 0.5061805547594074E-02
* Saved determinants 5242865
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.388943 GB ] [ VIRT MEM : 11.094433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2809.793390 s ] [ CPU TIME: 190993.638318 s ] <<<<< ..
* Number of generators 5235877
.. >>>>> [ RES MEM : 3.388943 GB ] [ VIRT MEM : 11.094433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2809.805157 s ] [ CPU TIME: 190994.483801 s ] <<<<< ..
* Number of selectors 5235877
* Number of comb teeth 100
* pt2_n_tasks_max 524
* PT2 Energy denominator -228.9717194166205
.. >>>>> [ RES MEM : 3.938637 GB ] [ VIRT MEM : 11.526077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2812.797559 s ] [ CPU TIME: 191164.670537 s ] <<<<< ..
* Number of generators 5235877
.. >>>>> [ RES MEM : 3.938637 GB ] [ VIRT MEM : 11.526077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2812.808747 s ] [ CPU TIME: 191164.681640 s ] <<<<< ..
* Number of selectors 5235877
* Number of comb teeth 100
* pt2_n_tasks_max 524
* Number of tasks 5747940
* Number of fragmented tasks 10065
* Number of threads for PT2 72
* Memory (Gb) 2.951922408454120
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0318757284 0.148E-02 0.3078893351 0.0124493073 333.9687
4 -229.0322219266 0.106E-02 0.3077511472 0.0125995431 382.7656
5 -229.0323546490 0.883E-03 0.3086915365 0.0126111360 442.6956
6 -229.0319189409 0.891E-03 0.3064068591 0.0125125527 478.0017
7 -229.0316928231 0.783E-03 0.3043286266 0.0124997418 518.7277
8 -229.0317490770 0.680E-03 0.3048981800 0.0124976451 600.0707
9 -229.0316689777 0.647E-03 0.3054377456 0.0124545789 639.3967
10 -229.0315994915 0.581E-03 0.3057477437 0.0124202344 644.0227
11 -229.0317012845 0.534E-03 0.3068865558 0.0124325175 657.7006
12 -229.0317882231 0.495E-03 0.3074095697 0.0124523517 712.7187
13 -229.0316816816 0.498E-03 0.3063135238 0.0124601230 725.4010
14 -229.0317292994 0.463E-03 0.3066150395 0.0124675208 745.8597
15 -229.0317665403 0.432E-03 0.3069572083 0.0124703084 789.5031
17 -229.0315605091 0.442E-03 0.3060634514 0.0124254142 793.1607
18 -229.0315729208 0.417E-03 0.3061793943 0.0124271913 842.1937
19 -229.0315993137 0.395E-03 0.3063285540 0.0124259140 904.1456
20 -229.0315473679 0.375E-03 0.3059325767 0.0124212506 928.0867
21 -229.0316491627 0.371E-03 0.3066043180 0.0124375515 937.2720
22 -229.0317190259 0.360E-03 0.3071273060 0.0124471882 945.0847
23 -229.0316097768 0.341E-03 0.3063171723 0.0124320795 983.5148
26 -229.0315033427 0.358E-03 0.3054417159 0.0124215919 997.3487
27 -229.0314512989 0.348E-03 0.3049704421 0.0124186935 1045.0516
28 -229.0311960522 0.423E-03 0.3033397042 0.0123787697 1073.2368
29 -229.0312738869 0.415E-03 0.3035137113 0.0124028466 1119.4397
30 -229.0313312573 0.405E-03 0.3036047837 0.0124199003 1147.9810
31 -229.0312562841 0.399E-03 0.3030297859 0.0124110837 1165.4287
32 -229.0312879811 0.396E-03 0.3033603613 0.0124098418 1207.2098
34 -229.0310781859 0.400E-03 0.3019927733 0.0123769821 1274.7768
39 -229.0309535409 0.359E-03 0.3002805024 0.0123882145 1299.5858
40 -229.0310045240 0.353E-03 0.3007079847 0.0123933516 1306.6608
41 -229.0309108463 0.357E-03 0.3002730965 0.0123729022 1367.2558
43 -229.0309641602 0.335E-03 0.3007820848 0.0123715802 1438.3687
46 -229.0309681973 0.323E-03 0.3008281226 0.0123721024 1454.7762
47 -229.0309811964 0.299E-03 0.3006804797 0.0123801168 1497.8647
50 -229.0309630909 0.280E-03 0.3003710914 0.0123846936 1522.4092
51 -229.0309811445 0.275E-03 0.3004210106 0.0123905437 1527.0397
54 -229.0307900634 0.274E-03 0.2994363031 0.0123514100 1559.7717
58 -229.0307935254 0.257E-03 0.2995268692 0.0123507527 1589.5557
60 -229.0306561589 0.258E-03 0.2987460656 0.0123256015 1592.3807
63 -229.0306773802 0.246E-03 0.2989268571 0.0123266044 1599.8713
65 -229.0306942799 0.242E-03 0.2989142722 0.0123333840 1629.8218
67 -229.0307393520 0.237E-03 0.2991369513 0.0123420837 1662.1460
73 -229.0306269155 0.213E-03 0.2982527566 0.0123305270 1670.2024
74 -229.0306360862 0.210E-03 0.2982867010 0.0123324965 1684.6958
75 -229.0306356422 0.207E-03 0.2982311805 0.0123342637 1712.7848
77 -229.0306587201 0.206E-03 0.2985083863 0.0123340461 1717.4969
78 -229.0306766988 0.204E-03 0.2985584837 0.0123395673 1721.7059
80 -229.0307221291 0.209E-03 0.2989646900 0.0123423409 1751.2399
81 -229.0307493156 0.209E-03 0.2991416970 0.0123468372 1758.2877
84 -229.0308094899 0.205E-03 0.2994425035 0.0123598969 1771.8977
85 -229.0308305543 0.204E-03 0.2995333217 0.0123645622 1779.0527
87 -229.0308173327 0.203E-03 0.2994401510 0.0123622891 1790.1597
89 -229.0307792458 0.199E-03 0.2992484066 0.0123542042 1805.9613
91 -229.0307998956 0.200E-03 0.2993477782 0.0123588080 1835.8490
92 -229.0308217927 0.199E-03 0.2994705654 0.0123628171 1847.2848
93 -229.0308229295 0.196E-03 0.2994794487 0.0123627160 1870.1463
100 -229.0308186325 0.184E-03 0.2993731117 0.0123656250 1891.9020
103 -229.0307934549 0.182E-03 0.2992120801 0.0123619628 1903.1898
104 -229.0308026213 0.180E-03 0.2992686314 0.0123632879 1907.6974
105 -229.0307751183 0.181E-03 0.2991046963 0.0123584864 1937.1068
107 -229.0307990985 0.178E-03 0.2993134124 0.0123604421 1959.9156
123 -229.0308286344 0.161E-03 0.2993798371 0.0123694064 1966.6768
124 -229.0308191506 0.161E-03 0.2994041579 0.0123648013 1969.7351
125 -229.0308214634 0.159E-03 0.2994162567 0.0123654763 1980.4639
126 -229.0308139412 0.158E-03 0.2993705613 0.0123641222 1986.5469
127 -229.0308372893 0.159E-03 0.2995458575 0.0123668327 1991.1131
128 -229.0308270791 0.158E-03 0.2995053898 0.0123643880 2013.7395
136 -229.0307621985 0.150E-03 0.2990855903 0.0123549733 2035.4274
137 -229.0307626265 0.149E-03 0.2991163495 0.0123542111 2038.4898
138 -229.0307506416 0.148E-03 0.2990949290 0.0123503927 2045.5108
141 -229.0307991700 0.148E-03 0.2993927636 0.0123587228 2057.8710
144 -229.0307715553 0.148E-03 0.2992267381 0.0123542512 2063.9757
146 -229.0307573347 0.147E-03 0.2991345792 0.0123522212 2079.2817
148 -229.0307544814 0.145E-03 0.2990605865 0.0123537019 2082.9477
149 -229.0307587518 0.145E-03 0.2991065092 0.0123539651 2099.8969
151 -229.0307684618 0.144E-03 0.2991789232 0.0123551605 2102.2879
152 -229.0307605296 0.143E-03 0.2991393416 0.0123533628 2105.8556
153 -229.0307606437 0.142E-03 0.2991271207 0.0123538914 2110.7767
154 -229.0307574855 0.142E-03 0.2990888981 0.0123539941 2124.9608
156 -229.0307325114 0.138E-03 0.2989147170 0.0123506884 2126.7868
157 -229.0307199451 0.138E-03 0.2988260291 0.0123486783 2140.9127
158 -229.0307268724 0.137E-03 0.2988530464 0.0123503041 2147.5787
160 -229.0307059042 0.136E-03 0.2987279734 0.0123466150 2150.6683
162 -229.0307149849 0.135E-03 0.2987798815 0.0123482661 2163.0497
163 -229.0306775789 0.135E-03 0.2985603848 0.0123417307 2165.6597
167 -229.0306670694 0.133E-03 0.2985234955 0.0123389758 2168.6877
168 -229.0306695693 0.132E-03 0.2985270376 0.0123395440 2174.0900
169 -229.0306815010 0.132E-03 0.2986011499 0.0123415443 2181.4234
170 -229.0306755013 0.131E-03 0.2985636264 0.0123405713 2205.4751
172 -229.0306804813 0.130E-03 0.2985895321 0.0123417797 2214.8995
177 -229.0306849259 0.127E-03 0.2986101569 0.0123424108 2230.3767
181 -229.0306882648 0.121E-03 0.2986294653 0.0123430428 2240.6217
182 -229.0306795415 0.121E-03 0.2985796400 0.0123414534 2251.5947
187 -229.0307056869 0.121E-03 0.2987141552 0.0123470491 2253.3417
190 -229.0307095578 0.120E-03 0.2987371572 0.0123474557 2264.3069
191 -229.0306969501 0.120E-03 0.2986349220 0.0123461501 2274.6568
195 -229.0307088557 0.116E-03 0.2986917710 0.0123481872 2279.1768
196 -229.0307238187 0.117E-03 0.2988385139 0.0123494083 2298.3887
201 -229.0307202593 0.112E-03 0.2988082928 0.0123491356 2322.8093
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.739159 GB ] [ VIRT MEM : 12.100971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5154.243680 s ] [ CPU TIME: 357632.330297 s ] <<<<< ..
* Number of generators 5235877
.. >>>>> [ RES MEM : 4.739159 GB ] [ VIRT MEM : 12.100971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5154.255237 s ] [ CPU TIME: 357632.341768 s ] <<<<< ..
* Number of selectors 5235877
* 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 0.8848233803765859
Summary at N_det = 5242865
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.97171942
# PT2 -0.05900043 0.00010755
# rPT2 -0.05828050 0.00010624
#
# E+PT2 -229.03071984 0.00010755
# E+rPT2 -229.02999992 0.00010624
# ============ =============================
N_det = 5242865
N_states = 1
* State 1
< S^2 > = 5.061805547594074E-003
E = -228.971719416621
Variance = 0.298684963837065
PT norm = 0.111142873121117
PT2 = -5.900042739824979E-002
rPT2 = -5.828050359254832E-002
E+PT2 = -229.030719844019 +/- 1.075543161990307E-004
E+rPT2 = -229.029999920213 +/- 1.062419373561628E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.791384994182
Vee = 238.547873391351
Vecp = 0.000000000000000E+000
T = 229.163562407421
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0587 -229.04262971
-0.0594 -229.02387067
-0.0601 -229.03924341
-0.0619 -229.03972480
-0.0651 -229.03870445
-0.0698 -229.04114596
-0.0794 -229.04284201
=========== ===================
* Number of unique beta determinants 970338
* Number of unique alpha determinants 982000
.. >>>>> [ RES MEM : 5.083576 GB ] [ VIRT MEM : 13.803692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5368.224040 s ] [ CPU TIME: 372379.826468 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10481654
* Number of threads for diagonalization 72
* Memory(Gb) 16.27512321248651
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9717113152 0.005067 0.104E-03
2 -228.9722005919 0.005299 0.185E-05
3 -228.9722031367 0.005297 0.499E-06
4 -228.9722034788 0.005294 0.834E-08
5 -228.9722034997 0.005289 0.303E-08
6 -228.9722035042 0.005285 0.578E-09
7 -228.9722035055 0.005283 0.858E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.643520 GB ] [ VIRT MEM : 26.636978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6812.213746 s ] [ CPU TIME: 471569.826512 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.897133 GB ] [ VIRT MEM : 14.609131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6812.998603 s ] [ CPU TIME: 471576.977359 s ] <<<<< ..
* Energy of state 1 -228.9722035054773
* S^2 of state 1 0.5282599554492923E-02
* Saved determinants 10481654
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.015278 GB ] [ VIRT MEM : 12.653137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6900.127904 s ] [ CPU TIME: 472474.440760 s ] <<<<< ..
* Number of generators 9600597
.. >>>>> [ RES MEM : 5.015278 GB ] [ VIRT MEM : 12.653137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6900.149834 s ] [ CPU TIME: 472476.015350 s ] <<<<< ..
* Number of selectors 9600597
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -228.9722035054773
.. >>>>> [ RES MEM : 5.786842 GB ] [ VIRT MEM : 13.446445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6905.494014 s ] [ CPU TIME: 472754.477059 s ] <<<<< ..
* Number of generators 9600597
.. >>>>> [ RES MEM : 5.786842 GB ] [ VIRT MEM : 13.446445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6905.515198 s ] [ CPU TIME: 472754.498133 s ] <<<<< ..
* Number of selectors 9600597
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 10210413
* Number of fragmented tasks 10084
* Number of threads for PT2 72
* Memory (Gb) 2.839949697963894
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0299652896 0.173E-02 0.2961303824 0.0119574808 525.5678
4 -229.0306530791 0.137E-02 0.2992711241 0.0121093765 621.0649
5 -229.0300475702 0.121E-02 0.2960842565 0.0119975873 702.2538
6 -229.0306161185 0.103E-02 0.2983741383 0.0121315564 799.8416
7 -229.0308139801 0.884E-03 0.2987800700 0.0121927861 917.9768
8 -229.0308459991 0.757E-03 0.2984673127 0.0122117946 965.7469
9 -229.0307902215 0.632E-03 0.2976069662 0.0122270491 1097.9203
12 -229.0307623422 0.523E-03 0.2982387654 0.0121976679 1167.2547
13 -229.0307009294 0.504E-03 0.2976393693 0.0122017436 1207.8717
14 -229.0305451550 0.492E-03 0.2964725226 0.0121800615 1315.1096
15 -229.0307226366 0.492E-03 0.2974572091 0.0122142773 1355.8919
17 -229.0304465131 0.493E-03 0.2951634720 0.0121895182 1369.4686
18 -229.0304162013 0.466E-03 0.2951788359 0.0121775537 1445.0566
19 -229.0304681885 0.443E-03 0.2957137301 0.0121753289 1533.0646
20 -229.0304977539 0.432E-03 0.2957144506 0.0121884475 1596.4316
21 -229.0305453966 0.414E-03 0.2960987592 0.0121931493 1607.2456
23 -229.0305972877 0.396E-03 0.2963663803 0.0122032563 1645.8676
24 -229.0307042561 0.394E-03 0.2970325738 0.0122214358 1695.6617
25 -229.0306018322 0.392E-03 0.2964838909 0.0122010833 1744.6821
27 -229.0305210258 0.371E-03 0.2960174800 0.0121869441 1815.7568
28 -229.0304311693 0.346E-03 0.2952813746 0.0121782500 1857.4249
29 -229.0305280662 0.348E-03 0.2957165384 0.0122013736 1987.3466
30 -229.0304640225 0.342E-03 0.2950742384 0.0121996195 2018.6856
32 -229.0304103791 0.321E-03 0.2947858426 0.0121880786 2065.8332
33 -229.0303820564 0.312E-03 0.2945113435 0.0121865522 2101.2473
34 -229.0304227960 0.302E-03 0.2947897411 0.0121916040 2158.9277
35 -229.0303730948 0.298E-03 0.2945001164 0.0121811149 2194.1106
36 -229.0304633383 0.303E-03 0.2950018929 0.0121978599 2196.9996
37 -229.0304624981 0.295E-03 0.2950111356 0.0121962210 2260.1056
40 -229.0305371262 0.276E-03 0.2955938544 0.0122063782 2274.1193
41 -229.0305238711 0.269E-03 0.2955949051 0.0122007709 2347.0309
42 -229.0305732595 0.267E-03 0.2961069024 0.0122029160 2394.5057
43 -229.0306569395 0.267E-03 0.2965113883 0.0122189738 2462.3773
44 -229.0306155257 0.264E-03 0.2962258243 0.0122151937 2479.7600
45 -229.0306415808 0.259E-03 0.2963632492 0.0122204809 2485.7769
46 -229.0305868797 0.259E-03 0.2960046756 0.0122129012 2489.5726
47 -229.0306350541 0.250E-03 0.2960135509 0.0122285854 2563.6216
48 -229.0306993608 0.253E-03 0.2963158177 0.0122427953 2605.7149
50 -229.0308420074 0.262E-03 0.2972346719 0.0122642290 2620.6548
51 -229.0307595266 0.270E-03 0.2967192992 0.0122511189 2633.4622
53 -229.0307384884 0.276E-03 0.2966897989 0.0122433352 2677.4966
54 -229.0307749718 0.260E-03 0.2968297455 0.0122521335 2693.8406
55 -229.0307226052 0.260E-03 0.2965663867 0.0122419501 2716.2576
58 -229.0308119178 0.258E-03 0.2973182370 0.0122505131 2729.0706
60 -229.0307953606 0.249E-03 0.2971839648 0.0122483257 2763.5801
61 -229.0307453072 0.245E-03 0.2969202195 0.0122384660 2778.6926
62 -229.0308327913 0.256E-03 0.2973627912 0.0122558648 2790.4906
63 -229.0308437500 0.252E-03 0.2973195343 0.0122623589 2825.3516
65 -229.0308169892 0.247E-03 0.2971482653 0.0122589014 2850.3886
69 -229.0308502920 0.237E-03 0.2974438901 0.0122616835 2858.2196
71 -229.0308313492 0.231E-03 0.2973119932 0.0122587482 2934.2278
74 -229.0308099431 0.223E-03 0.2971649868 0.0122548702 2990.3876
77 -229.0308105705 0.216E-03 0.2972123825 0.0122533963 3005.1400
78 -229.0307977478 0.214E-03 0.2972044451 0.0122488583 3006.4097
80 -229.0307654159 0.218E-03 0.2970807831 0.0122408299 3049.0906
81 -229.0307725516 0.215E-03 0.2971520937 0.0122418786 3054.3761
82 -229.0308122926 0.216E-03 0.2972975201 0.0122524772 3066.4420
83 -229.0307939362 0.214E-03 0.2971361644 0.0122510483 3073.6117
84 -229.0308165701 0.210E-03 0.2972634809 0.0122547395 3088.2046
85 -229.0308081322 0.208E-03 0.2972251555 0.0122526269 3093.2070
86 -229.0308297775 0.206E-03 0.2973238152 0.0122570435 3123.5736
87 -229.0308323054 0.204E-03 0.2973151957 0.0122587357 3145.1498
89 -229.0308301026 0.200E-03 0.2972795228 0.0122595859 3153.4026
90 -229.0308336091 0.197E-03 0.2973382119 0.0122585789 3191.1736
92 -229.0308200343 0.197E-03 0.2972525348 0.0122563146 3193.7227
93 -229.0307899100 0.200E-03 0.2970584744 0.0122516132 3226.3136
96 -229.0307945094 0.194E-03 0.2970626979 0.0122532899 3262.1997
100 -229.0308062299 0.186E-03 0.2970802719 0.0122564224 3265.6928
102 -229.0308439173 0.190E-03 0.2973343581 0.0122612929 3283.3706
103 -229.0308346560 0.188E-03 0.2972800612 0.0122596159 3301.3328
104 -229.0308060265 0.188E-03 0.2971088605 0.0122548420 3337.8928
111 -229.0308541398 0.180E-03 0.2973908769 0.0122642553 3345.3416
113 -229.0308810318 0.178E-03 0.2975311939 0.0122696334 3365.0606
114 -229.0308732677 0.177E-03 0.2974473013 0.0122692127 3382.0936
118 -229.0308320436 0.173E-03 0.2972703703 0.0122592411 3409.4726
120 -229.0308170443 0.170E-03 0.2971325973 0.0122576689 3423.8517
123 -229.0307713002 0.170E-03 0.2968291732 0.0122511111 3430.1267
124 -229.0307630407 0.169E-03 0.2968056820 0.0122487188 3452.3056
125 -229.0307400942 0.169E-03 0.2966811168 0.0122442768 3468.1026
126 -229.0307640421 0.170E-03 0.2968581756 0.0122473269 3486.0576
127 -229.0307520374 0.169E-03 0.2967615697 0.0122461301 3492.5667
128 -229.0307698101 0.168E-03 0.2968447330 0.0122499631 3505.6926
131 -229.0307762859 0.166E-03 0.2969371720 0.0122494879 3510.7646
134 -229.0307775700 0.158E-03 0.2969883466 0.0122487107 3528.6086
135 -229.0307818698 0.157E-03 0.2970735510 0.0122473408 3543.8083
136 -229.0307666643 0.156E-03 0.2969846236 0.0122448173 3552.6676
137 -229.0307406910 0.157E-03 0.2968285250 0.0122403372 3558.8386
138 -229.0307374752 0.156E-03 0.2967963903 0.0122400699 3566.3066
141 -229.0307736470 0.155E-03 0.2969996078 0.0122462822 3582.2486
142 -229.0307866620 0.155E-03 0.2970651094 0.0122486579 3600.9867
143 -229.0307813034 0.154E-03 0.2970211937 0.0122480791 3607.3876
144 -229.0308015723 0.154E-03 0.2971103657 0.0122528070 3610.2800
146 -229.0307997932 0.152E-03 0.2970711443 0.0122530532 3615.0792
147 -229.0307929800 0.151E-03 0.2970349188 0.0122518758 3620.0356
148 -229.0307972785 0.146E-03 0.2969867599 0.0122550201 3641.5442
149 -229.0307792807 0.146E-03 0.2969033299 0.0122511018 3651.2676
152 -229.0307938160 0.143E-03 0.2969524835 0.0122542545 3659.6446
153 -229.0308232774 0.146E-03 0.2971121964 0.0122598532 3685.7266
155 -229.0308165810 0.144E-03 0.2970741466 0.0122583697 3705.8426
156 -229.0308304345 0.138E-03 0.2971566363 0.0122605464 3708.0636
157 -229.0308389808 0.137E-03 0.2972038844 0.0122619249 3724.3538
158 -229.0308476323 0.137E-03 0.2972385481 0.0122640236 3728.0198
159 -229.0308366622 0.136E-03 0.2972037651 0.0122612943 3762.4666
167 -229.0308849961 0.134E-03 0.2974457087 0.0122710776 3780.3406
168 -229.0308909597 0.133E-03 0.2974642289 0.0122727019 3789.4266
169 -229.0308905057 0.133E-03 0.2974400525 0.0122732778 3797.7199
170 -229.0308902023 0.132E-03 0.2974684365 0.0122721905 3828.5788
172 -229.0309086149 0.130E-03 0.2975205034 0.0122770873 3846.0323
173 -229.0309088253 0.129E-03 0.2975044958 0.0122776696 3851.2056
176 -229.0308847181 0.128E-03 0.2973627357 0.0122734314 3875.3350
177 -229.0308888195 0.127E-03 0.2973906358 0.0122741601 3882.5926
181 -229.0308901386 0.126E-03 0.2974199694 0.0122733889 3899.3116
182 -229.0308810038 0.125E-03 0.2973486068 0.0122724029 3916.4286
186 -229.0308811023 0.124E-03 0.2972772167 0.0122746096 3921.6767
188 -229.0308819433 0.123E-03 0.2972881279 0.0122742261 3938.8196
190 -229.0308703843 0.123E-03 0.2972112978 0.0122723141 3953.3449
193 -229.0308513078 0.122E-03 0.2970940280 0.0122689025 3974.6777
194 -229.0308194721 0.122E-03 0.2968604019 0.0122653873 3984.0995
197 -229.0308194316 0.121E-03 0.2968469307 0.0122658489 3994.4016
201 -229.0308232209 0.119E-03 0.2968578122 0.0122668372 4006.7816
203 -229.0308340360 0.118E-03 0.2968696165 0.0122708583 4033.4645
207 -229.0308099512 0.118E-03 0.2967555318 0.0122657316 4049.1056
214 -229.0308064379 0.116E-03 0.2967226986 0.0122656894 4066.0757
215 -229.0308047964 0.115E-03 0.2967135797 0.0122652887 4096.1258
218 -229.0307814905 0.111E-03 0.2965506919 0.0122617748 4097.7472
224 -229.0307556888 0.108E-03 0.2964428855 0.0122559160 4107.9500
226 -229.0307605785 0.108E-03 0.2964866711 0.0122562964 4116.7110
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.120766 GB ] [ VIRT MEM : 14.984615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11052.300959 s ] [ CPU TIME: 767230.288639 s ] <<<<< ..
* Number of generators 9600597
.. >>>>> [ RES MEM : 7.120766 GB ] [ VIRT MEM : 14.984615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11052.321198 s ] [ CPU TIME: 767230.308775 s ] <<<<< ..
* Number of selectors 9600597
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10481654
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.97220351
# PT2 -0.05855921 0.00010764
# rPT2 -0.05785017 0.00010634
#
# E+PT2 -229.03076272 0.00010764
# E+rPT2 -229.03005368 0.00010634
# ============ =============================
N_det = 10481654
N_states = 1
* State 1
< S^2 > = 5.282599554492923E-003
E = -228.972203505477
Variance = 0.296502055598110
PT norm = 0.110709338056575
PT2 = -5.855921443329637E-002
rPT2 = -5.785017049039137E-002
E+PT2 = -229.030762719911 +/- 1.076404409376584E-004
E+rPT2 = -229.030053675968 +/- 1.063371139822497E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.791483101976
Vee = 238.546310250911
Vecp = 0.000000000000000E+000
T = 229.164739566798
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0583 -229.03728012
-0.0587 -229.03970383
-0.0594 -229.02851039
-0.0601 -229.03824587
-0.0619 -229.03920409
-0.0651 -229.03856667
-0.0698 -229.04090594
=========== ===================
Wall time: 3:04:26
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