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Ec/output/pyridazine.nofci.out

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Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene5064
Slaves : irene5065,irene5078,irene5068,irene5072,irene5067,irene5073,irene5079,irene5066,irene5070
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyridazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 12:32:05
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyridazine
Task server running : tcp://10.131.6.203:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000294 s ] [ CPU TIME: 0.031840 s ] <<<<< ..
* mo_num 104
MO map initialized: 14908530
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016285 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125943 s ] [ CPU TIME: 0.267514 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130278 s ] [ CPU TIME: 0.821459 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.168626 s ] [ CPU TIME: 5.691991 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016544 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.316727 s ] [ CPU TIME: 24.500716 s ] <<<<< ..
AO map initialized : 18638565
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.320813 s ] [ CPU TIME: 25.009276 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.321602 s ] [ CPU TIME: 25.109938 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016769 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.322348 s ] [ CPU TIME: 25.205082 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.326746 s ] [ CPU TIME: 25.708173 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016922 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.330539 s ] [ CPU TIME: 26.165632 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.335197 s ] [ CPU TIME: 26.705800 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016956 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.336452 s ] [ CPU TIME: 26.865868 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017124 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.340202 s ] [ CPU TIME: 27.334175 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.412498 s ] [ CPU TIME: 32.079971 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019600 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.460210 s ] [ CPU TIME: 38.142060 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.512440 s ] [ CPU TIME: 44.776270 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019859 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.515804 s ] [ CPU TIME: 45.204296 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.519340 s ] [ CPU TIME: 45.654214 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.688729 -1.225325
C 6.000000 0.000000 -0.688729 -1.225325
C 6.000000 0.000000 1.319090 0.018592
C 6.000000 0.000000 -1.319090 0.018592
N 7.000000 0.000000 0.667971 1.180619
N 7.000000 0.000000 -0.667971 1.180619
H 1.000000 0.000000 2.396137 0.102130
H 1.000000 0.000000 -2.396137 0.102130
H 1.000000 0.000000 1.264794 -2.137705
H 1.000000 0.000000 -1.264794 -2.137705
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0790 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 113.952541351318 MB
Number of AO integrals : 9789809
cpu time : 353.781147000000 s
wall time : 3.29989099502563 s ( x 107.209949520545 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.157166 GB ] [ VIRT MEM : 8.945255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.618149 s ] [ CPU TIME: 378.335359 s ] <<<<< ..
Read mo_coef
Buffers : 39.22267 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.080647 GB ] [ VIRT MEM : 12.577534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.751750 s ] [ CPU TIME: 392.865861 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.080647 GB ] [ VIRT MEM : 12.577534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.765320 s ] [ CPU TIME: 394.593187 s ] <<<<< ..
18.18182 % in 3.80942702293396 s 259.785667419434 MB
Molecular integrals provided:
Size of MO map 259.775577545166 MB
Number of MO integrals: 11310999
cpu time : 425.052387000000 s
wall time : 4.54894089698792 s ( x 93.4398570184653 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.130142 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.169296 s ] [ CPU TIME: 803.798510 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.130142 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.294839 s ] [ CPU TIME: 819.743659 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.130196 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.309025 s ] [ CPU TIME: 821.543759 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.130196 GB ] [ VIRT MEM : 10.051468 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.309782 s ] [ CPU TIME: 821.643626 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.133163 GB ] [ VIRT MEM : 10.054455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.313207 s ] [ CPU TIME: 822.079049 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.133900 GB ] [ VIRT MEM : 10.054455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.329373 s ] [ CPU TIME: 824.134855 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.133900 GB ] [ VIRT MEM : 10.054455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.330012 s ] [ CPU TIME: 824.216428 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.132301 GB ] [ VIRT MEM : 12.181416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.558443 s ] [ CPU TIME: 852.714306 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.132301 GB ] [ VIRT MEM : 12.181416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.559158 s ] [ CPU TIME: 852.791245 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.132301 GB ] [ VIRT MEM : 12.181416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.568103 s ] [ CPU TIME: 853.712493 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 2.139275 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.671577 s ] [ CPU TIME: 866.703086 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.139416 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.724500 s ] [ CPU TIME: 873.477637 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.139416 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.777544 s ] [ CPU TIME: 880.214984 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.829186 s ] [ CPU TIME: 886.823543 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.834831 s ] [ CPU TIME: 887.542337 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.835093 s ] [ CPU TIME: 887.575878 s ] <<<<< ..
* Nuclear repulsion energy 208.2702932734800
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.141747 GB ] [ VIRT MEM : 12.241524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.838474 s ] [ CPU TIME: 888.005598 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.146870 GB ] [ VIRT MEM : 12.248421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.926607 s ] [ CPU TIME: 899.200851 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.977219 s ] [ CPU TIME: 905.618119 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.978042 s ] [ CPU TIME: 905.722882 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.978728 s ] [ CPU TIME: 905.813115 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.979409 s ] [ CPU TIME: 905.897713 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.980148 s ] [ CPU TIME: 905.992181 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.980949 s ] [ CPU TIME: 906.092866 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.981720 s ] [ CPU TIME: 906.193401 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.982496 s ] [ CPU TIME: 906.291189 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.983232 s ] [ CPU TIME: 906.385173 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.147381 GB ] [ VIRT MEM : 12.248554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.983962 s ] [ CPU TIME: 906.476651 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.180805 GB ] [ VIRT MEM : 12.295475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.991327 s ] [ CPU TIME: 907.367448 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.180805 GB ] [ VIRT MEM : 12.295475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.998063 s ] [ CPU TIME: 908.224243 s ] <<<<< ..
* Energy of state 1 -262.6674266126121
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.206585 s ] [ CPU TIME: 985.603418 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.211277 s ] [ CPU TIME: 986.200362 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.212014 s ] [ CPU TIME: 986.294068 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.181030 GB ] [ VIRT MEM : 12.295662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.212907 s ] [ CPU TIME: 986.406781 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.181274 GB ] [ VIRT MEM : 12.299572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.214063 s ] [ CPU TIME: 986.555865 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.181454 GB ] [ VIRT MEM : 12.303577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.214983 s ] [ CPU TIME: 986.672619 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.6674266126121
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.186390 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.290035 s ] [ CPU TIME: 994.135458 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.438227 s ] [ CPU TIME: 1011.929754 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.438779 s ] [ CPU TIME: 1011.930001 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.439451 s ] [ CPU TIME: 1011.930241 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.186512 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.440100 s ] [ CPU TIME: 1011.930472 s ] <<<<< ..
Starting slaves
Overlap of perturbed states:
0.598507954193295
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.3452694202373144E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.66742661
# PT2 -1.13673205 0.00000000
# rPT2 -0.71112067 0.00000000
#
# E+PT2 -263.80415866 0.00000000
# E+rPT2 -263.37854728 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.667426612612
Variance = 2.75867729642988 +/- 0.000000000000000E+000
PT norm = 0.773632958316342 +/- 0.000000000000000E+000
PT2 = -1.13673204742554 +/- 0.000000000000000E+000
rPT2 = -0.711120670024572 +/- 0.000000000000000E+000
E+PT2 = -263.804158660038 +/- 0.000000000000000E+000
E+rPT2 = -263.378547282637 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.186726 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.848236 s ] [ CPU TIME: 1012.344807 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 = 208.270293273480
Ven = -1030.24533446382
Vee = 296.726036017834
Vecp = 0.000000000000000E+000
T = 262.581578559896
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.191154 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.876301 s ] [ CPU TIME: 1015.881395 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.191158 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.880211 s ] [ CPU TIME: 1016.375321 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.191158 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.883961 s ] [ CPU TIME: 1016.842505 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.191158 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.904081 s ] [ CPU TIME: 1019.384218 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.192543 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.919924 s ] [ CPU TIME: 1021.394913 s ] <<<<< ..
* Energy of state 1 -262.7046198181405
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.192547 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.983168 s ] [ CPU TIME: 1029.439009 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 2.192547 GB ] [ VIRT MEM : 12.307068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.983585 s ] [ CPU TIME: 1029.496319 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7046198181405
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.488222370114719
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4749550634478623E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.70461982
# PT2 -1.03703114 0.00000000
# rPT2 -0.69682540 0.00000000
#
# E+PT2 -263.74165096 0.00000000
# E+rPT2 -263.40144521 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.704619818140
Variance = 2.67520767312172 +/- 0.000000000000000E+000
PT norm = 0.698729110682186 +/- 0.000000000000000E+000
PT2 = -1.03703114111637 +/- 0.000000000000000E+000
rPT2 = -0.696825395143354 +/- 0.000000000000000E+000
E+PT2 = -263.741650959257 +/- 0.000000000000000E+000
E+rPT2 = -263.401445213284 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.35015898767
Vee = 296.714019572909
Vecp = 0.000000000000000E+000
T = 262.661226323139
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7111 -264.51760840
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.204048 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.576856 s ] [ CPU TIME: 1071.597377 s ] <<<<< ..
* Energy of state 1 -262.7244954596621
* S^2 of state 1 0.1089797751556392E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.204128 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.017715 s ] [ CPU TIME: 1103.584921 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 2.204128 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.018202 s ] [ CPU TIME: 1103.649203 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7244954596621
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.431242666045927
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7333034179693836E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.72449546
# PT2 -0.98792098 0.00000000
# rPT2 -0.69025401 0.00000000
#
# E+PT2 -263.71241644 0.00000000
# E+rPT2 -263.41474946 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.089797751556392E-002
E = -262.724495459662
Variance = 2.63954298610822 +/- 0.000000000000000E+000
PT norm = 0.656690692827245 +/- 0.000000000000000E+000
PT2 = -0.987920982529637 +/- 0.000000000000000E+000
rPT2 = -0.690254005114976 +/- 0.000000000000000E+000
E+PT2 = -263.712416442192 +/- 0.000000000000000E+000
E+rPT2 = -263.414749464777 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.39794917256
Vee = 296.703970276076
Vecp = 0.000000000000000E+000
T = 262.699190163338
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6968 -264.81221832
-0.7111 -264.59660142
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.204613 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.779325 s ] [ CPU TIME: 1168.434585 s ] <<<<< ..
* Energy of state 1 -262.7478421088908
* S^2 of state 1 0.2626640363846654E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.204689 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.858858 s ] [ CPU TIME: 1178.536583 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 14
* Number of unique alpha determinants 14
.. >>>>> [ RES MEM : 2.204689 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.859329 s ] [ CPU TIME: 1178.597937 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7478421088908
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.385686878435061
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1037856647340947
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.74784211
# PT2 -0.93295286 0.00000000
# rPT2 -0.67327827 0.00000000
#
# E+PT2 -263.68079497 0.00000000
# E+rPT2 -263.42112038 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.626640363846654E-002
E = -262.747842108891
Variance = 2.58440201299791 +/- 0.000000000000000E+000
PT norm = 0.621036938060097 +/- 0.000000000000000E+000
PT2 = -0.932952864174348 +/- 0.000000000000000E+000
rPT2 = -0.673278269927755 +/- 0.000000000000000E+000
E+PT2 = -263.680794973065 +/- 0.000000000000000E+000
E+rPT2 = -263.421120378819 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.44336057553
Vee = 296.684924873891
Vecp = 0.000000000000000E+000
T = 262.740300319267
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6903 -263.67379857
-0.6968 -263.92326558
-0.7111 -264.18938005
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.206474 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.411104 s ] [ CPU TIME: 1217.150288 s ] <<<<< ..
* Energy of state 1 -262.7699707730176
* S^2 of state 1 0.1048705490480789E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.206516 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.471818 s ] [ CPU TIME: 1224.847052 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 18
* Number of unique alpha determinants 18
.. >>>>> [ RES MEM : 2.206516 GB ] [ VIRT MEM : 12.312325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.472462 s ] [ CPU TIME: 1224.930631 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7699707730176
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.350310166813744
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1321566312597996
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.76997077
# PT2 -0.88758183 0.00000000
# rPT2 -0.65731700 0.00000000
#
# E+PT2 -263.65755261 0.00000000
# E+rPT2 -263.42728778 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.048705490480789E-002
E = -262.769970773018
Variance = 2.53471946855263 +/- 0.000000000000000E+000
PT norm = 0.591870059061737 +/- 0.000000000000000E+000
PT2 = -0.887581833241359 +/- 0.000000000000000E+000
rPT2 = -0.657317003941205 +/- 0.000000000000000E+000
E+PT2 = -263.657552606259 +/- 0.000000000000000E+000
E+rPT2 = -263.427287776959 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.46136536753
Vee = 296.658709745124
Vecp = 0.000000000000000E+000
T = 262.762391575912
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6733 -263.68127362
-0.6903 -263.67744352
-0.6968 -263.80935272
-0.7111 -263.99681116
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.207836 GB ] [ VIRT MEM : 12.470570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.312549 s ] [ CPU TIME: 1302.203348 s ] <<<<< ..
* Energy of state 1 -262.7874839186565
* S^2 of state 1 0.1659934671916552E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.207840 GB ] [ VIRT MEM : 12.470570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.369971 s ] [ CPU TIME: 1309.446950 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 34
* Number of unique alpha determinants 33
.. >>>>> [ RES MEM : 2.207840 GB ] [ VIRT MEM : 12.470570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.370454 s ] [ CPU TIME: 1309.512802 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7874839186565
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.329643221338278
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1546191657119450
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.78748392
# PT2 -0.85500802 0.00000000
# rPT2 -0.64303567 0.00000000
#
# E+PT2 -263.64249194 0.00000000
# E+rPT2 -263.43051959 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.659934671916552E-002
E = -262.787483918657
Variance = 2.48870571320544 +/- 0.000000000000000E+000
PT norm = 0.574145644708970 +/- 0.000000000000000E+000
PT2 = -0.855008020739384 +/- 0.000000000000000E+000
rPT2 = -0.643035670786050 +/- 0.000000000000000E+000
E+PT2 = -263.642491939396 +/- 0.000000000000000E+000
E+rPT2 = -263.430519589443 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.47475480952
Vee = 296.639628170668
Vecp = 0.000000000000000E+000
T = 262.777349446714
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6573 -263.57603617
-0.6733 -263.63174442
-0.6903 -263.65022429
-0.6968 -263.74278420
-0.7111 -263.88538841
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.210556 GB ] [ VIRT MEM : 12.648457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.328118 s ] [ CPU TIME: 1411.150753 s ] <<<<< ..
* Energy of state 1 -262.8108631499476
* S^2 of state 1 0.2338585980014342E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.210556 GB ] [ VIRT MEM : 12.648457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.392557 s ] [ CPU TIME: 1419.237186 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 62
* Number of unique alpha determinants 61
.. >>>>> [ RES MEM : 2.210556 GB ] [ VIRT MEM : 12.648457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.393191 s ] [ CPU TIME: 1419.320283 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8108631499476
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.302828225828789
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1841086261072945
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.81086315
# PT2 -0.81401566 0.00000000
# rPT2 -0.62480659 0.00000000
#
# E+PT2 -263.62487881 0.00000000
# E+rPT2 -263.43566974 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.338585980014342E-002
E = -262.810863149948
Variance = 2.43212276762564 +/- 0.000000000000000E+000
PT norm = 0.550298306220171 +/- 0.000000000000000E+000
PT2 = -0.814015660108650 +/- 0.000000000000000E+000
rPT2 = -0.624806589211572 +/- 0.000000000000000E+000
E+PT2 = -263.624878810056 +/- 0.000000000000000E+000
E+rPT2 = -263.435669739159 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.48495446782
Vee = 296.608383390516
Vecp = 0.000000000000000E+000
T = 262.795414653877
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6430 -263.61219248
-0.6573 -263.59732569
-0.6733 -263.61931932
-0.6903 -263.63513329
-0.6968 -263.70011185
-0.7111 -263.80732588
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.216480 GB ] [ VIRT MEM : 12.865833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.555179 s ] [ CPU TIME: 1547.208208 s ] <<<<< ..
* Energy of state 1 -262.8406302114039
* S^2 of state 1 0.2305084950759940E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.216537 GB ] [ VIRT MEM : 12.865833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.611754 s ] [ CPU TIME: 1554.224998 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 119
* Number of unique alpha determinants 118
.. >>>>> [ RES MEM : 2.216537 GB ] [ VIRT MEM : 12.865833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.612382 s ] [ CPU TIME: 1554.306996 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8406302114039
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.275223990602621
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2212380549608058
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.84063021
# PT2 -0.76649492 0.00000000
# rPT2 -0.60106689 0.00000000
#
# E+PT2 -263.60712513 0.00000000
# E+rPT2 -263.44169710 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.305084950759940E-002
E = -262.840630211404
Variance = 2.35905755822680 +/- 0.000000000000000E+000
PT norm = 0.524617947274606 +/- 0.000000000000000E+000
PT2 = -0.766494921531534 +/- 0.000000000000000E+000
rPT2 = -0.601066892702762 +/- 0.000000000000000E+000
E+PT2 = -263.607125132935 +/- 0.000000000000000E+000
E+rPT2 = -263.441697104107 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.48977276321
Vee = 296.562533004564
Vecp = 0.000000000000000E+000
T = 262.816316273760
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6248 -263.59430434
-0.6430 -263.60149584
-0.6573 -263.59745289
-0.6733 -263.60965029
-0.6903 -263.62198406
-0.6968 -263.66718455
-0.7111 -263.74605075
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.226643 GB ] [ VIRT MEM : 13.405354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.707074 s ] [ CPU TIME: 1804.451144 s ] <<<<< ..
* Energy of state 1 -262.8779851730947
* S^2 of state 1 0.3018590966246842E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.226643 GB ] [ VIRT MEM : 13.405354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.868069 s ] [ CPU TIME: 1824.618143 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 206
* Number of unique alpha determinants 206
.. >>>>> [ RES MEM : 2.226643 GB ] [ VIRT MEM : 13.405354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.868831 s ] [ CPU TIME: 1824.721895 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8779851730947
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.243968253731547
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2673440428552789
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.87798517
# PT2 -0.70947227 0.00000000
# rPT2 -0.57032988 0.00000000
#
# E+PT2 -263.58745744 0.00000000
# E+rPT2 -263.44831505 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.018590966246842E-002
E = -262.877985173095
Variance = 2.26476566207245 +/- 0.000000000000000E+000
PT norm = 0.493931426142887 +/- 0.000000000000000E+000
PT2 = -0.709472266018537 +/- 0.000000000000000E+000
rPT2 = -0.570329880919649 +/- 0.000000000000000E+000
E+PT2 = -263.587457439113 +/- 0.000000000000000E+000
E+rPT2 = -263.448315054014 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.47481817702
Vee = 296.497505195219
Vecp = 0.000000000000000E+000
T = 262.829034535228
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6011 -263.57111211
-0.6248 -263.58039046
-0.6430 -263.58781165
-0.6573 -263.58863242
-0.6733 -263.59742202
-0.6903 -263.60744189
-0.6968 -263.63892353
=========== ===================
* Number of unique alpha determinants 344
* Number of unique beta determinants 344
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.231411 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.688907 s ] [ CPU TIME: 2174.078868 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.689798 s ] [ CPU TIME: 2174.197155 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.690616 s ] [ CPU TIME: 2174.301717 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.691418 s ] [ CPU TIME: 2174.403880 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.692627 s ] [ CPU TIME: 2174.557836 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.231415 GB ] [ VIRT MEM : 13.405373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.693215 s ] [ CPU TIME: 2174.632151 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.3742102533578873E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.8779851731 0.030186 0.221E-01
1 -262.9252385767 0.039461 0.223E-03
2 -262.9255921815 0.041065 0.452E-05
3 -262.9255997715 0.041105 0.973E-07
4 -262.9255999309 0.041109 0.172E-08
5 -262.9255999337 0.041109 0.380E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.231945 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.714162 s ] [ CPU TIME: 2177.307669 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.231945 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.714428 s ] [ CPU TIME: 2177.345362 s ] <<<<< ..
* Energy of state 1 -262.9255999336839
* S^2 of state 1 0.4110908564012511E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.232052 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.384863 s ] [ CPU TIME: 2237.434713 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 63
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.232052 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.390615 s ] [ CPU TIME: 2238.168627 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9255999336839
.. >>>>> [ RES MEM : 2.232075 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.392498 s ] [ CPU TIME: 2238.410565 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 63
.. >>>>> [ RES MEM : 2.232075 GB ] [ VIRT MEM : 13.406429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.397455 s ] [ CPU TIME: 2239.042625 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3493679910898208E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.568222 0.394E-03 2.143470 0.268E-02 0.210226 0.245E-04 1.6087
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.210247654929477
-------
.. >>>>> [ RES MEM : 2.248528 GB ] [ VIRT MEM : 13.434647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.568448 s ] [ CPU TIME: 2502.626990 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 63
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.248528 GB ] [ VIRT MEM : 13.434647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.574033 s ] [ CPU TIME: 2503.348042 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3249508764621125
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.92559993
# PT2 -0.64293583 0.00033783
# rPT2 -0.53124319 0.00027914
#
# E+PT2 -263.56853576 0.00033783
# E+rPT2 -263.45684313 0.00027914
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.110908564012511E-002
E = -262.925599933684
Variance = 2.14594123064714 +/- 1.926713390227335E-003
PT norm = 0.458527703557241 +/- 7.345492298894937E-005
PT2 = -0.642935827605913 +/- 3.378278648003747E-004
rPT2 = -0.531243192240168 +/- 2.791394500326963E-004
E+PT2 = -263.568535761290 +/- 3.378278648003747E-004
E+rPT2 = -263.456843125924 +/- 2.791394500326963E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.46221986210
Vee = 296.416340943322
Vecp = 0.000000000000000E+000
T = 262.849985711610
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5703 -263.57275164
-0.6011 -263.57209478
-0.6248 -263.57624875
-0.6430 -263.58104744
-0.6573 -263.58262027
-0.6733 -263.58873608
-0.6903 -263.59624142
=========== ===================
* Number of unique alpha determinants 585
* Number of unique beta determinants 585
.. >>>>> [ RES MEM : 2.248905 GB ] [ VIRT MEM : 13.434647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.926469 s ] [ CPU TIME: 2535.451314 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.6800003349781036E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9255999337 0.041109 0.246E-01
1 -262.9827956625 0.045254 0.463E-03
2 -262.9833782348 0.044805 0.893E-05
3 -262.9833955320 0.044647 0.311E-06
4 -262.9833960971 0.044634 0.954E-08
5 -262.9833961141 0.044635 0.242E-09
6 -262.9833961146 0.044636 0.606E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.250431 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.948080 s ] [ CPU TIME: 2538.217375 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.250431 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.948332 s ] [ CPU TIME: 2538.251361 s ] <<<<< ..
* Energy of state 1 -262.9833961145565
* S^2 of state 1 0.4463570363776435E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.035034 s ] [ CPU TIME: 2548.449021 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.038878 s ] [ CPU TIME: 2548.942373 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9833961145565
.. >>>>> [ RES MEM : 2.250740 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.043658 s ] [ CPU TIME: 2549.554484 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 82
.. >>>>> [ RES MEM : 2.250740 GB ] [ VIRT MEM : 13.435871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.046723 s ] [ CPU TIME: 2549.945858 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.5949099808931350E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.551235 0.101E-02 2.002323 0.597E-02 0.174834 0.194E-03 2.6215
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.174771307621669
-------
.. >>>>> [ RES MEM : 2.299850 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.092479 s ] [ CPU TIME: 2930.228968 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 82
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.299850 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.095927 s ] [ CPU TIME: 2930.673590 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3936631235845413
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.98339611
# PT2 -0.56729836 0.00039225
# rPT2 -0.48290110 0.00033389
#
# E+PT2 -263.55069447 0.00039225
# E+rPT2 -263.46629721 0.00033389
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.463570363776435E-002
E = -262.983396114557
Variance = 1.99876055780622 +/- 2.121240160027156E-003
PT norm = 0.418056584234322 +/- 1.100071336524920E-004
PT2 = -0.567298355896867 +/- 3.922479771500099E-004
rPT2 = -0.482901099317250 +/- 3.338930518690639E-004
E+PT2 = -263.550694470453 +/- 3.922479771500099E-004
E+rPT2 = -263.466297213874 +/- 3.338930518690639E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.45469916266
Vee = 296.325164315588
Vecp = 0.000000000000000E+000
T = 262.875845459033
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5312 -263.56073643
-0.5703 -263.56557456
-0.6011 -263.56731499
-0.6248 -263.57053018
-0.6430 -263.57416518
-0.6573 -263.57596818
-0.6733 -263.58046893
=========== ===================
* Number of unique alpha determinants 1032
* Number of unique beta determinants 1032
.. >>>>> [ RES MEM : 2.304405 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.492298 s ] [ CPU TIME: 2981.145252 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1273209229111671E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -262.9833961146 0.044636 0.259E-01
1 -263.0478384642 0.044810 0.843E-03
2 -263.0486296718 0.043593 0.176E-04
3 -263.0486599842 0.043331 0.500E-06
4 -263.0486608849 0.043308 0.164E-07
5 -263.0486609136 0.043307 0.499E-09
6 -263.0486609145 0.043308 0.105E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.310314 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.525303 s ] [ CPU TIME: 2985.369325 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.310314 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.525577 s ] [ CPU TIME: 2985.408262 s ] <<<<< ..
* Energy of state 1 -263.0486609144924
* S^2 of state 1 0.4330777165787902E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.310623 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.716006 s ] [ CPU TIME: 3007.931470 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 99
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.310623 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.718748 s ] [ CPU TIME: 3008.283931 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0486609144924
.. >>>>> [ RES MEM : 2.310955 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.721371 s ] [ CPU TIME: 3008.621209 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 99
.. >>>>> [ RES MEM : 2.310955 GB ] [ VIRT MEM : 13.490620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.722661 s ] [ CPU TIME: 3008.785816 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1085987702012062
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.536355 0.292E-03 1.829013 0.750E-03 0.140307 0.163E-03 4.9791
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.140734053394959
-------
.. >>>>> [ RES MEM : 2.419872 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.396501 s ] [ CPU TIME: 3731.407293 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 99
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.419872 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.398320 s ] [ CPU TIME: 3731.643290 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4689182978830891
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.04866091
# PT2 -0.48937769 0.00031407
# rPT2 -0.42900244 0.00027532
#
# E+PT2 -263.53803860 0.00031407
# E+rPT2 -263.47766335 0.00027532
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.330777165787902E-002
E = -263.048660914492
Variance = 1.83623392287686 +/- 1.817142398307247E-003
PT norm = 0.375145376347569 +/- 9.900237453179334E-005
PT2 = -0.489377690366226 +/- 3.140680565424613E-004
rPT2 = -0.429002438306966 +/- 2.753210142256715E-004
E+PT2 = -263.538038604859 +/- 3.140680565424613E-004
E+rPT2 = -263.477663352799 +/- 2.753210142256715E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.44815300306
Vee = 296.227711182860
Vecp = 0.000000000000000E+000
T = 262.901487632224
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4829 -263.56813130
-0.5312 -263.56496145
-0.5703 -263.56613602
-0.6011 -263.56697337
-0.6248 -263.56890882
-0.6430 -263.57132638
-0.6573 -263.57274241
=========== ===================
* Number of unique alpha determinants 1773
* Number of unique beta determinants 1773
.. >>>>> [ RES MEM : 2.421021 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.058959 s ] [ CPU TIME: 3787.678731 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2379318326711655E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.0486609145 0.043308 0.254E-01
1 -263.1185896388 0.041304 0.902E-03
2 -263.1194821833 0.040041 0.248E-04
3 -263.1195236990 0.039921 0.753E-06
4 -263.1195251778 0.039907 0.284E-07
5 -263.1195252356 0.039908 0.108E-08
6 -263.1195252377 0.039908 0.327E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.428898 GB ] [ VIRT MEM : 13.610031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.114743 s ] [ CPU TIME: 3794.819411 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.426483 GB ] [ VIRT MEM : 13.605137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.115404 s ] [ CPU TIME: 3794.907000 s ] <<<<< ..
* Energy of state 1 -263.1195252376976
* S^2 of state 1 0.3990846473685940E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.426483 GB ] [ VIRT MEM : 13.605137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.792665 s ] [ CPU TIME: 3858.367643 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.426483 GB ] [ VIRT MEM : 13.605137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.797303 s ] [ CPU TIME: 3858.962954 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.1195252376976
.. >>>>> [ RES MEM : 2.423290 GB ] [ VIRT MEM : 13.600243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.801437 s ] [ CPU TIME: 3859.493089 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.419552 GB ] [ VIRT MEM : 13.596333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.803110 s ] [ CPU TIME: 3859.707544 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10681
* Number of fragmented tasks 441
* Number of threads for PT2 128
* Memory (Gb) 0.2068796485662460
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.530411 0.107E-02 1.650485 0.659E-02 0.109898 0.260E-03 4.6784
14 -263.529987 0.431E-03 1.649972 0.216E-02 0.109727 0.107E-03 5.7629
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.109679974907400
-------
.. >>>>> [ RES MEM : 2.654949 GB ] [ VIRT MEM : 13.846836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.087120 s ] [ CPU TIME: 4659.932272 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.654949 GB ] [ VIRT MEM : 13.846836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.088350 s ] [ CPU TIME: 4660.092618 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5487477436093281
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.11952524
# PT2 -0.41031814 0.00040657
# rPT2 -0.36976259 0.00036638
#
# E+PT2 -263.52984338 0.00040657
# E+rPT2 -263.48928782 0.00036638
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.990846473685940E-002
E = -263.119525237698
Variance = 1.64970741128465 +/- 1.942907555663939E-003
PT norm = 0.331179671639731 +/- 1.542695844815456E-004
PT2 = -0.410318138283614 +/- 4.065683493656520E-004
rPT2 = -0.369762587017805 +/- 3.663834245540739E-004
E+PT2 = -263.529843375981 +/- 4.065683493656520E-004
E+rPT2 = -263.489287824715 +/- 3.663834245540739E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.43636060162
Vee = 296.119650114439
Vecp = 0.000000000000000E+000
T = 262.926891975998
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4290 -263.56184531
-0.4829 -263.56451514
-0.5312 -263.56403529
-0.5703 -263.56490942
-0.6011 -263.56562108
-0.6248 -263.56700365
-0.6430 -263.56874805
=========== ===================
* Number of unique alpha determinants 3154
* Number of unique beta determinants 3154
.. >>>>> [ RES MEM : 2.656342 GB ] [ VIRT MEM : 13.842926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.470220 s ] [ CPU TIME: 4705.748787 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.4538522288203239E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.1195252377 0.039908 0.237E-01
1 -263.1914822952 0.032754 0.411E-03
2 -263.1922129783 0.032337 0.152E-04
3 -263.1922385120 0.032337 0.595E-06
4 -263.1922396249 0.032320 0.178E-07
5 -263.1922396633 0.032319 0.537E-09
6 -263.1922396645 0.032319 0.159E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.671482 GB ] [ VIRT MEM : 13.869312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.892188 s ] [ CPU TIME: 4759.475097 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.664158 GB ] [ VIRT MEM : 13.853672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.893781 s ] [ CPU TIME: 4759.684031 s ] <<<<< ..
* Energy of state 1 -263.1922396645127
* S^2 of state 1 0.3231872735905859E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.665207 GB ] [ VIRT MEM : 13.853672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.773571 s ] [ CPU TIME: 4845.197891 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.665207 GB ] [ VIRT MEM : 13.853672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.781720 s ] [ CPU TIME: 4846.072324 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.1922396645127
.. >>>>> [ RES MEM : 2.657562 GB ] [ VIRT MEM : 13.843983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.789735 s ] [ CPU TIME: 4847.099680 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.653908 GB ] [ VIRT MEM : 13.840248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.791453 s ] [ CPU TIME: 4847.320370 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21654
* Number of fragmented tasks 587
* Number of threads for PT2 128
* Memory (Gb) 0.4033750280737877
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.529425 0.124E-02 1.462084 0.587E-02 0.083212 0.277E-03 6.7980
17 -263.529020 0.481E-03 1.461879 0.275E-02 0.083054 0.993E-04 7.9204
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.306924400949586E-002
-------
.. >>>>> [ RES MEM : 3.133305 GB ] [ VIRT MEM : 14.313839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.604187 s ] [ CPU TIME: 5971.405437 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.133305 GB ] [ VIRT MEM : 14.313839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.605534 s ] [ CPU TIME: 5971.581606 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6268271296590824
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.19223966
# PT2 -0.33681667 0.00045458
# rPT2 -0.31098351 0.00041971
#
# E+PT2 -263.52905634 0.00045458
# E+rPT2 -263.50322317 0.00041971
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.231872735905859E-002
E = -263.192239664513
Variance = 1.46180339453864 +/- 2.591311545101454E-003
PT norm = 0.288217355496673 +/- 1.645810531710984E-004
PT2 = -0.336816674974413 +/- 4.545783427482432E-004
rPT2 = -0.310983509907018 +/- 4.197130933802583E-004
E+PT2 = -263.529056339487 +/- 4.545783427482432E-004
E+rPT2 = -263.503223174420 +/- 4.197130933802583E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.50157685791
Vee = 296.054205405732
Vecp = 0.000000000000000E+000
T = 262.984838514182
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3698 -263.57695118
-0.4290 -263.57016248
-0.4829 -263.56889926
-0.5312 -263.56754715
-0.5703 -263.56744305
-0.6011 -263.56754694
-0.6248 -263.56825328
=========== ===================
* Number of unique alpha determinants 5678
* Number of unique beta determinants 5678
.. >>>>> [ RES MEM : 3.135994 GB ] [ VIRT MEM : 14.313839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.842060 s ] [ CPU TIME: 6001.691231 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.8732005581259727E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.1922396645 0.032319 0.201E-01
1 -263.2594873006 0.023406 0.433E-03
2 -263.2603149141 0.022989 0.115E-04
3 -263.2603404081 0.022928 0.477E-06
4 -263.2603414479 0.022920 0.213E-07
5 -263.2603414932 0.022921 0.838E-09
6 -263.2603414951 0.022921 0.293E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.162880 GB ] [ VIRT MEM : 14.367561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.287640 s ] [ CPU TIME: 6058.618033 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.148319 GB ] [ VIRT MEM : 14.335327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.289997 s ] [ CPU TIME: 6058.923023 s ] <<<<< ..
* Energy of state 1 -263.2603414950964
* S^2 of state 1 0.2292130363297886E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.128693 GB ] [ VIRT MEM : 14.314720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.009941 s ] [ CPU TIME: 6128.637259 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.128693 GB ] [ VIRT MEM : 14.314720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.019156 s ] [ CPU TIME: 6129.820664 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.2603414950964
.. >>>>> [ RES MEM : 3.132061 GB ] [ VIRT MEM : 14.318455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.027021 s ] [ CPU TIME: 6130.825377 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.128326 GB ] [ VIRT MEM : 14.314720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.028866 s ] [ CPU TIME: 6131.065801 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 54389
* Number of fragmented tasks 11158
* Number of threads for PT2 128
* Memory (Gb) 0.7963657870888710
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.531305 0.923E-03 1.270648 0.537E-02 0.061553 0.235E-03 7.2531
12 -263.528611 0.789E-03 1.255640 0.421E-02 0.061086 0.169E-03 8.4827
14 -263.529522 0.896E-03 1.261640 0.541E-02 0.061230 0.169E-03 9.5964
17 -263.529656 0.793E-03 1.262849 0.473E-02 0.061240 0.152E-03 10.8460
19 -263.529442 0.744E-03 1.261467 0.437E-02 0.061206 0.143E-03 11.9116
22 -263.529702 0.589E-03 1.263273 0.358E-02 0.061237 0.110E-03 13.3783
25 -263.529645 0.501E-03 1.262873 0.304E-02 0.061233 0.933E-04 14.6477
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.123776605034245E-002
-------
.. >>>>> [ RES MEM : 3.738686 GB ] [ VIRT MEM : 14.916943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.424408 s ] [ CPU TIME: 8093.325345 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.738686 GB ] [ VIRT MEM : 14.916943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.426693 s ] [ CPU TIME: 8093.623877 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6993859274817938
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.26034150
# PT2 -0.26934041 0.00048289
# rPT2 -0.25379836 0.00045503
#
# E+PT2 -263.52968190 0.00048289
# E+rPT2 -263.51413986 0.00045503
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.292130363297886E-002
E = -263.260341495096
Variance = 1.26316830727119 +/- 2.939260589849739E-003
PT norm = 0.247462655870219 +/- 1.813148258693918E-004
PT2 = -0.269340409648479 +/- 4.828948966314845E-004
rPT2 = -0.253798364763154 +/- 4.550298831040443E-004
E+PT2 = -263.529681904745 +/- 4.828948966314845E-004
E+rPT2 = -263.514139859860 +/- 4.550298831040443E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.49694982839
Vee = 295.955541931144
Vecp = 0.000000000000000E+000
T = 263.010773128669
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3110 -263.56259015
-0.3698 -263.56900995
-0.4290 -263.56804823
-0.4829 -263.56783405
-0.5312 -263.56718907
-0.5703 -263.56717435
-0.6011 -263.56727602
=========== ===================
* Number of unique alpha determinants 10566
* Number of unique beta determinants 10566
.. >>>>> [ RES MEM : 3.743465 GB ] [ VIRT MEM : 14.915726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.126375 s ] [ CPU TIME: 8168.310480 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1703498922288418
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.2603414951 0.022921 0.155E-01
1 -263.3174262641 0.014018 0.314E-03
2 -263.3181999650 0.013736 0.150E-04
3 -263.3182298922 0.013735 0.864E-06
4 -263.3182317471 0.013728 0.358E-07
5 -263.3182318352 0.013728 0.152E-08
6 -263.3182318390 0.013728 0.616E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.810398 GB ] [ VIRT MEM : 15.023159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.526290 s ] [ CPU TIME: 8323.199880 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.781109 GB ] [ VIRT MEM : 14.958698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.530384 s ] [ CPU TIME: 8323.726724 s ] <<<<< ..
* Energy of state 1 -263.3182318389954
* S^2 of state 1 0.1372820442010291E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.741100 GB ] [ VIRT MEM : 14.915726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.382529 s ] [ CPU TIME: 8403.720488 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.741100 GB ] [ VIRT MEM : 14.915726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.401174 s ] [ CPU TIME: 8406.108480 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.3182318389954
.. >>>>> [ RES MEM : 3.752682 GB ] [ VIRT MEM : 14.925514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.419869 s ] [ CPU TIME: 8408.500676 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.752682 GB ] [ VIRT MEM : 14.925514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.421444 s ] [ CPU TIME: 8408.705983 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 120458
* Number of fragmented tasks 16554
* Number of threads for PT2 128
* Memory (Gb) 1.582347305119038
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.532960 0.999E-03 1.085398 0.119E-01 0.045139 0.275E-04 9.1702
6 -263.535240 0.121E-02 1.097671 0.766E-02 0.045581 0.241E-03 10.5966
7 -263.535487 0.105E-02 1.100644 0.717E-02 0.045597 0.200E-03 11.7974
8 -263.535073 0.100E-02 1.099331 0.631E-02 0.045485 0.207E-03 13.1508
9 -263.534540 0.105E-02 1.095787 0.671E-02 0.045412 0.190E-03 14.7109
11 -263.534389 0.886E-03 1.095813 0.567E-02 0.045378 0.157E-03 16.2347
12 -263.534479 0.812E-03 1.096127 0.517E-02 0.045397 0.144E-03 17.3946
13 -263.534435 0.747E-03 1.095551 0.478E-02 0.045402 0.133E-03 18.6141
14 -263.534435 0.635E-03 1.094640 0.424E-02 0.045438 0.117E-03 19.7731
15 -263.534308 0.604E-03 1.094084 0.399E-02 0.045410 0.112E-03 20.8673
18 -263.534107 0.537E-03 1.092274 0.379E-02 0.045394 0.989E-04 22.9866
19 -263.534072 0.530E-03 1.092022 0.365E-02 0.045387 0.987E-04 24.2900
20 -263.533811 0.568E-03 1.090049 0.400E-02 0.045353 0.998E-04 25.5355
22 -263.533971 0.527E-03 1.091870 0.385E-02 0.045351 0.904E-04 27.0924
24 -263.534108 0.494E-03 1.092725 0.362E-02 0.045377 0.847E-04 28.5808
26 -263.534077 0.443E-03 1.092757 0.334E-02 0.045363 0.753E-04 30.0261
27 -263.534140 0.431E-03 1.092906 0.322E-02 0.045382 0.750E-04 31.4345
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.538241773580672E-002
-------
.. >>>>> [ RES MEM : 4.870441 GB ] [ VIRT MEM : 16.046558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.945943 s ] [ CPU TIME: 12554.241165 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.870441 GB ] [ VIRT MEM : 16.046558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.948120 s ] [ CPU TIME: 12554.523783 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7584082218747564
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.31823184
# PT2 -0.21590835 0.00043126
# rPT2 -0.20653528 0.00041254
#
# E+PT2 -263.53414019 0.00043126
# E+rPT2 -263.52476712 0.00041254
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.372820442010291E-002
E = -263.318231838995
Variance = 1.09290641180084 +/- 3.217673199274144E-003
PT norm = 0.213031494703968 +/- 1.760442264907277E-004
PT2 = -0.215908353673648 +/- 4.312635088190130E-004
rPT2 = -0.206535283175399 +/- 4.125413834231940E-004
E+PT2 = -263.534140192669 +/- 4.312635088190130E-004
E+rPT2 = -263.524767122171 +/- 4.125413834231940E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.50419645566
Vee = 295.874089547806
Vecp = 0.000000000000000E+000
T = 263.041581795381
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2538 -263.57120727
-0.3110 -263.56693858
-0.3698 -263.56908187
-0.4290 -263.56845953
-0.4829 -263.56823195
-0.5312 -263.56772323
-0.5703 -263.56764533
=========== ===================
* Number of unique alpha determinants 20797
* Number of unique beta determinants 20798
.. >>>>> [ RES MEM : 4.869869 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.612622 s ] [ CPU TIME: 12658.902664 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3388030789792538
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3182318390 0.013728 0.103E-01
1 -263.3586646819 0.007151 0.269E-03
2 -263.3593706925 0.006985 0.131E-04
3 -263.3594009197 0.006982 0.985E-06
4 -263.3594030648 0.006977 0.490E-07
5 -263.3594031940 0.006977 0.292E-08
6 -263.3594032017 0.006978 0.164E-09
7 -263.3594032022 0.006978 0.901E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.008274 GB ] [ VIRT MEM : 16.256500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.852207 s ] [ CPU TIME: 12945.636428 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.864372 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.866974 s ] [ CPU TIME: 12947.540834 s ] <<<<< ..
* Energy of state 1 -263.3594032021723
* S^2 of state 1 0.6977717272500144E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.862705 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.054304 s ] [ CPU TIME: 13037.562924 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.862705 GB ] [ VIRT MEM : 16.041645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.096232 s ] [ CPU TIME: 13042.927475 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3594032021723
.. >>>>> [ RES MEM : 4.877392 GB ] [ VIRT MEM : 16.056240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.131161 s ] [ CPU TIME: 13047.398975 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.877644 GB ] [ VIRT MEM : 16.056240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.133771 s ] [ CPU TIME: 13047.732967 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 242600
* Number of fragmented tasks 21855
* Number of threads for PT2 128
* Memory (Gb) 3.154310341179371
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.535900 0.114E-02 0.946236 0.540E-02 0.034841 0.243E-03 8.3007
32 -263.537566 0.593E-03 0.956069 0.384E-02 0.035167 0.107E-03 9.5004
40 -263.537879 0.582E-03 0.957968 0.372E-02 0.035220 0.108E-03 10.9197
50 -263.537832 0.469E-03 0.957308 0.307E-02 0.035230 0.832E-04 12.2637
60 -263.538117 0.397E-03 0.959467 0.265E-02 0.035267 0.715E-04 13.5281
70 -263.538110 0.363E-03 0.959143 0.239E-02 0.035274 0.650E-04 14.6675
82 -263.538152 0.341E-03 0.960070 0.226E-02 0.035266 0.605E-04 15.8616
92 -263.538055 0.297E-03 0.959349 0.198E-02 0.035254 0.527E-04 16.8944
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.525922243808501E-002
-------
.. >>>>> [ RES MEM : 6.331936 GB ] [ VIRT MEM : 17.704338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.288206 s ] [ CPU TIME: 15295.590384 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.331936 GB ] [ VIRT MEM : 17.704338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.291844 s ] [ CPU TIME: 15296.055340 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7998111513053998
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.35940320
# PT2 -0.17867120 0.00029215
# rPT2 -0.17258595 0.00028220
#
# E+PT2 -263.53807440 0.00029215
# E+rPT2 -263.53198915 0.00028220
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.977717272500144E-003
E = -263.359403202172
Variance = 0.959393139572846 +/- 1.945449184895082E-003
PT norm = 0.187774392391734 +/- 1.381340957583654E-004
PT2 = -0.178671197085009 +/- 2.921521834540786E-004
rPT2 = -0.172585950660966 +/- 2.822019617135564E-004
E+PT2 = -263.538074399257 +/- 2.921521834540786E-004
E+rPT2 = -263.531989152833 +/- 2.822019617135564E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.49670913891
Vee = 295.806076523674
Vecp = 0.000000000000000E+000
T = 263.060936139586
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2065 -263.56870331
-0.2538 -263.57006825
-0.3110 -263.56784764
-0.3698 -263.56902402
-0.4290 -263.56859749
-0.4829 -263.56840710
-0.5312 -263.56800375
=========== ===================
* Number of unique alpha determinants 40630
* Number of unique beta determinants 40628
.. >>>>> [ RES MEM : 5.509747 GB ] [ VIRT MEM : 16.828049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.323586 s ] [ CPU TIME: 15427.748697 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6723921261727810
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3594032022 0.006978 0.593E-02
1 -263.3834261664 0.004098 0.247E-03
2 -263.3840002646 0.004085 0.220E-04
3 -263.3840517020 0.004157 0.200E-05
4 -263.3840565347 0.004172 0.159E-06
5 -263.3840569348 0.004176 0.132E-07
6 -263.3840569683 0.004178 0.960E-09
7 -263.3840569708 0.004179 0.779E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.001549 GB ] [ VIRT MEM : 16.290607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.034668 s ] [ CPU TIME: 15901.600353 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.713436 GB ] [ VIRT MEM : 15.860909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.062443 s ] [ CPU TIME: 15905.180705 s ] <<<<< ..
* Energy of state 1 -263.3840569707851
* S^2 of state 1 0.4178717472881692E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.710762 GB ] [ VIRT MEM : 15.860909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.099397 s ] [ CPU TIME: 16014.558602 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.712227 GB ] [ VIRT MEM : 15.860909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.173980 s ] [ CPU TIME: 16024.104147 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.3840569707851
.. >>>>> [ RES MEM : 4.751366 GB ] [ VIRT MEM : 15.903885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.246550 s ] [ CPU TIME: 16033.394743 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.751553 GB ] [ VIRT MEM : 15.903885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.251673 s ] [ CPU TIME: 16034.050785 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 459472
* Number of fragmented tasks 25584
* Number of threads for PT2 128
* Memory (Gb) 6.298236413300037
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.546178 0.356E-02 0.906871 0.214E-01 0.030532 0.657E-03 9.3520
13 -263.540331 0.121E-02 0.874707 0.698E-02 0.029436 0.233E-03 10.4674
15 -263.540435 0.109E-02 0.875443 0.616E-02 0.029443 0.210E-03 12.1628
19 -263.540813 0.896E-03 0.880102 0.534E-02 0.029435 0.172E-03 13.7979
22 -263.541016 0.797E-03 0.880258 0.477E-02 0.029507 0.154E-03 14.8699
25 -263.540923 0.683E-03 0.879626 0.407E-02 0.029499 0.137E-03 15.9096
27 -263.541100 0.675E-03 0.880375 0.396E-02 0.029540 0.136E-03 17.2822
29 -263.541130 0.648E-03 0.880857 0.381E-02 0.029536 0.130E-03 18.3795
33 -263.540962 0.599E-03 0.880331 0.356E-02 0.029496 0.118E-03 19.6476
34 -263.540944 0.581E-03 0.880198 0.345E-02 0.029493 0.114E-03 20.9062
39 -263.540874 0.510E-03 0.879650 0.315E-02 0.029483 0.964E-04 21.9647
42 -263.541015 0.448E-03 0.880084 0.281E-02 0.029521 0.869E-04 23.4923
45 -263.541047 0.410E-03 0.879803 0.261E-02 0.029542 0.791E-04 24.8490
48 -263.541078 0.400E-03 0.880165 0.251E-02 0.029542 0.773E-04 26.0396
54 -263.541199 0.366E-03 0.881182 0.229E-02 0.029556 0.708E-04 27.3394
58 -263.541286 0.375E-03 0.881022 0.238E-02 0.029596 0.686E-04 28.9764
69 -263.540908 0.366E-03 0.878228 0.240E-02 0.029544 0.638E-04 30.0844
73 -263.540947 0.352E-03 0.878504 0.232E-02 0.029549 0.613E-04 31.3403
78 -263.540968 0.336E-03 0.878613 0.219E-02 0.029555 0.589E-04 32.3924
83 -263.540968 0.318E-03 0.878635 0.210E-02 0.029554 0.557E-04 33.8405
87 -263.541012 0.302E-03 0.879198 0.204E-02 0.029551 0.508E-04 34.9751
88 -263.541004 0.298E-03 0.879072 0.202E-02 0.029552 0.503E-04 36.0305
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.955642418482853E-002
-------
.. >>>>> [ RES MEM : 5.066502 GB ] [ VIRT MEM : 16.224701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.173448 s ] [ CPU TIME: 20835.578825 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.066502 GB ] [ VIRT MEM : 16.224701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.180457 s ] [ CPU TIME: 20836.475470 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8240673331413522
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.38405697
# PT2 -0.15697980 0.00028396
# rPT2 -0.15247323 0.00027580
#
# E+PT2 -263.54103677 0.00028396
# E+rPT2 -263.53653021 0.00027580
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.178717472881692E-003
E = -263.384056970785
Variance = 0.879339757468350 +/- 1.922942296497273E-003
PT norm = 0.171919819057689 +/- 1.392047680549766E-004
PT2 = -0.156979798466205 +/- 2.839566001630348E-004
rPT2 = -0.152473234859855 +/- 2.758047966024426E-004
E+PT2 = -263.541036769251 +/- 2.839566001630348E-004
E+rPT2 = -263.536530205645 +/- 2.758047966024426E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.49983930845
Vee = 295.761486884872
Vecp = 0.000000000000000E+000
T = 263.084002179314
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1726 -263.57095564
-0.2065 -263.56956092
-0.2538 -263.57010598
-0.3110 -263.56844731
-0.3698 -263.56918766
-0.4290 -263.56882158
-0.4829 -263.56863587
=========== ===================
* Number of unique alpha determinants 72808
* Number of unique beta determinants 72802
.. >>>>> [ RES MEM : 5.116474 GB ] [ VIRT MEM : 16.289093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.313127 s ] [ CPU TIME: 21120.617558 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.300276700407267
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3840569708 0.004179 0.364E-02
1 -263.3990438703 0.003838 0.296E-03
2 -263.3995386180 0.003959 0.325E-04
3 -263.3996313316 0.004100 0.477E-05
4 -263.3996438358 0.004147 0.645E-06
5 -263.3996453749 0.004162 0.736E-07
6 -263.3996455630 0.004170 0.750E-08
7 -263.3996455839 0.004173 0.858E-09
8 -263.3996455862 0.004173 0.891E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.668495 GB ] [ VIRT MEM : 17.078835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.286005 s ] [ CPU TIME: 22395.308973 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.063038 GB ] [ VIRT MEM : 16.219448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.334732 s ] [ CPU TIME: 22401.547605 s ] <<<<< ..
* Energy of state 1 -263.3996455861870
* S^2 of state 1 0.4173225889821882E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.051559 GB ] [ VIRT MEM : 16.207203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.099660 s ] [ CPU TIME: 22561.408718 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.904636 GB ] [ VIRT MEM : 16.029266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.326310 s ] [ CPU TIME: 22585.177775 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.3996455861870
.. >>>>> [ RES MEM : 4.990005 GB ] [ VIRT MEM : 16.124191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.570235 s ] [ CPU TIME: 22616.399039 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.990005 GB ] [ VIRT MEM : 16.124191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.578736 s ] [ CPU TIME: 22617.486113 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
* Number of tasks 914483
* Number of fragmented tasks 28177
* Number of threads for PT2 128
* Memory (Gb) 12.58615480609238
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.545893 0.250E-02 0.842754 0.184E-01 0.026632 0.384E-03 10.9689
4 -263.545109 0.186E-02 0.840536 0.124E-01 0.026398 0.356E-03 13.7555
5 -263.544863 0.143E-02 0.838106 0.973E-02 0.026408 0.269E-03 15.8765
6 -263.544760 0.116E-02 0.839389 0.795E-02 0.026337 0.229E-03 18.7274
7 -263.545652 0.136E-02 0.845153 0.907E-02 0.026473 0.241E-03 21.4931
8 -263.545391 0.120E-02 0.842526 0.827E-02 0.026454 0.208E-03 23.3141
9 -263.545113 0.109E-02 0.841449 0.734E-02 0.026375 0.200E-03 27.4746
12 -263.544657 0.855E-03 0.839747 0.591E-02 0.026269 0.154E-03 31.4233
13 -263.544230 0.898E-03 0.835848 0.673E-02 0.026233 0.146E-03 32.5481
14 -263.544468 0.865E-03 0.836442 0.625E-02 0.026301 0.152E-03 34.7735
15 -263.544648 0.823E-03 0.837403 0.576E-02 0.026332 0.147E-03 37.6764
18 -263.544060 0.766E-03 0.833857 0.534E-02 0.026225 0.136E-03 39.2918
19 -263.543798 0.765E-03 0.832030 0.534E-02 0.026188 0.130E-03 41.8411
20 -263.543700 0.732E-03 0.831647 0.508E-02 0.026166 0.126E-03 46.3856
23 -263.543061 0.766E-03 0.827833 0.504E-02 0.026060 0.134E-03 48.1979
25 -263.542952 0.746E-03 0.826307 0.506E-02 0.026067 0.126E-03 51.9002
27 -263.543026 0.694E-03 0.827320 0.479E-02 0.026064 0.116E-03 55.4243
28 -263.543089 0.672E-03 0.827786 0.464E-02 0.026076 0.113E-03 57.0115
29 -263.543258 0.670E-03 0.828998 0.464E-02 0.026101 0.112E-03 58.5299
30 -263.543323 0.651E-03 0.829415 0.450E-02 0.026109 0.108E-03 60.4812
32 -263.543429 0.645E-03 0.829858 0.430E-02 0.026133 0.113E-03 62.9298
33 -263.543546 0.636E-03 0.830739 0.426E-02 0.026150 0.111E-03 64.3975
34 -263.543495 0.619E-03 0.830280 0.416E-02 0.026146 0.108E-03 65.9365
35 -263.543589 0.608E-03 0.830689 0.406E-02 0.026168 0.107E-03 67.9264
36 -263.543504 0.595E-03 0.830083 0.389E-02 0.026157 0.106E-03 69.1059
37 -263.543433 0.583E-03 0.829514 0.383E-02 0.026148 0.103E-03 71.2322
40 -263.543381 0.552E-03 0.828328 0.368E-02 0.026163 0.992E-04 72.8195
41 -263.543301 0.544E-03 0.827779 0.363E-02 0.026153 0.972E-04 73.9035
42 -263.543282 0.531E-03 0.827570 0.355E-02 0.026150 0.949E-04 75.9760
43 -263.543165 0.532E-03 0.826598 0.360E-02 0.026135 0.938E-04 77.8024
44 -263.543214 0.522E-03 0.826481 0.352E-02 0.026157 0.941E-04 79.6154
45 -263.543356 0.515E-03 0.826986 0.345E-02 0.026193 0.938E-04 80.9402
47 -263.543319 0.493E-03 0.826702 0.331E-02 0.026189 0.900E-04 83.2208
48 -263.543340 0.483E-03 0.827012 0.325E-02 0.026186 0.882E-04 85.6029
51 -263.543522 0.465E-03 0.827993 0.310E-02 0.026222 0.838E-04 88.7963
52 -263.543362 0.483E-03 0.826922 0.323E-02 0.026197 0.858E-04 89.8765
55 -263.543341 0.473E-03 0.826551 0.318E-02 0.026201 0.829E-04 92.3129
59 -263.543556 0.475E-03 0.827704 0.315E-02 0.026242 0.836E-04 93.8411
60 -263.543534 0.467E-03 0.827745 0.309E-02 0.026234 0.826E-04 95.2636
62 -263.543513 0.452E-03 0.827611 0.300E-02 0.026231 0.802E-04 97.3914
63 -263.543562 0.448E-03 0.827947 0.297E-02 0.026238 0.792E-04 98.4531
67 -263.543498 0.435E-03 0.827198 0.288E-02 0.026237 0.765E-04 100.9066
71 -263.543545 0.417E-03 0.827716 0.275E-02 0.026239 0.736E-04 104.4736
74 -263.543558 0.396E-03 0.828137 0.263E-02 0.026229 0.690E-04 106.6616
75 -263.543576 0.391E-03 0.828232 0.260E-02 0.026232 0.681E-04 109.8503
79 -263.543793 0.401E-03 0.829509 0.263E-02 0.026273 0.701E-04 111.2577
80 -263.543765 0.397E-03 0.829301 0.261E-02 0.026269 0.693E-04 113.0236
81 -263.543762 0.392E-03 0.829395 0.258E-02 0.026265 0.685E-04 114.2614
84 -263.543832 0.381E-03 0.829974 0.251E-02 0.026276 0.665E-04 118.9494
86 -263.543977 0.371E-03 0.831074 0.247E-02 0.026293 0.639E-04 121.5530
91 -263.543963 0.359E-03 0.831165 0.237E-02 0.026285 0.623E-04 122.8234
92 -263.544034 0.362E-03 0.831584 0.239E-02 0.026298 0.630E-04 125.7784
100 -263.543926 0.344E-03 0.831037 0.226E-02 0.026278 0.595E-04 129.3128
103 -263.543815 0.342E-03 0.830423 0.223E-02 0.026256 0.593E-04 132.3400
109 -263.543892 0.323E-03 0.830753 0.208E-02 0.026273 0.567E-04 133.4620
111 -263.543875 0.317E-03 0.830693 0.205E-02 0.026270 0.557E-04 137.7865
117 -263.543911 0.308E-03 0.830970 0.200E-02 0.026273 0.539E-04 139.7425
121 -263.543913 0.299E-03 0.830926 0.193E-02 0.026276 0.523E-04 141.2088
122 -263.543854 0.302E-03 0.830527 0.196E-02 0.026267 0.527E-04 143.0012
124 -263.543864 0.294E-03 0.830474 0.191E-02 0.026273 0.513E-04 145.3261
126 -263.543881 0.290E-03 0.830630 0.190E-02 0.026275 0.505E-04 147.6542
128 -263.543942 0.289E-03 0.830902 0.188E-02 0.026287 0.505E-04 149.9896
131 -263.543944 0.284E-03 0.830911 0.185E-02 0.026288 0.496E-04 155.0975
132 -263.543943 0.282E-03 0.830813 0.184E-02 0.026290 0.493E-04 156.5011
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.626640917872738E-002
-------
.. >>>>> [ RES MEM : 3.710217 GB ] [ VIRT MEM : 14.878666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 358.445834 s ] [ CPU TIME: 42931.450930 s ] <<<<< ..
* Number of generators 655358
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.710217 GB ] [ VIRT MEM : 14.878666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 358.458847 s ] [ CPU TIME: 42933.118070 s ] <<<<< ..
* Number of selectors 655358
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8385127284997822
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39964559
# PT2 -0.14423678 0.00025118
# rPT2 -0.14054517 0.00024475
#
# E+PT2 -263.54388237 0.00025118
# E+rPT2 -263.54019075 0.00024475
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.173225889821882E-003
E = -263.399645586187
Variance = 0.830922299075074 +/- 1.633961507345134E-003
PT norm = 0.162069149373739 +/- 1.358829851575353E-004
PT2 = -0.144236784073730 +/- 2.511829342370534E-004
rPT2 = -0.140545167203861 +/- 2.447541223122203E-004
E+PT2 = -263.543882370261 +/- 2.511829342370534E-004
E+rPT2 = -263.540190753391 +/- 2.447541223122203E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.50332435060
Vee = 295.725211695362
Vecp = 0.000000000000000E+000
T = 263.108173795573
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1525 -263.58332199
-0.1726 -263.57547393
-0.2065 -263.57194903
-0.2538 -263.57134231
-0.3110 -263.56958280
-0.3698 -263.56992005
-0.4290 -263.56947932
=========== ===================
* Number of unique alpha determinants 120322
* Number of unique beta determinants 120330
.. >>>>> [ RES MEM : 3.894047 GB ] [ VIRT MEM : 15.057560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363.601983 s ] [ CPU TIME: 43448.633202 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.467685293406248
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.3996455862 0.004173 0.276E-02
1 -263.4114851833 0.004403 0.289E-03
2 -263.4118527667 0.004557 0.313E-04
3 -263.4119375601 0.004722 0.618E-05
4 -263.4119541073 0.004796 0.978E-06
5 -263.4119566799 0.004820 0.154E-06
6 -263.4119570627 0.004835 0.246E-07
7 -263.4119571268 0.004844 0.417E-08
8 -263.4119571382 0.004847 0.632E-09
9 -263.4119571399 0.004849 0.854E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.289383 GB ] [ VIRT MEM : 16.916691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.695148 s ] [ CPU TIME: 46479.494184 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.019817 GB ] [ VIRT MEM : 15.197929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.804548 s ] [ CPU TIME: 46493.498081 s ] <<<<< ..
* Energy of state 1 -263.4119571399186
* S^2 of state 1 0.4848555883664772E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.811729 GB ] [ VIRT MEM : 14.977337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.765729 s ] [ CPU TIME: 46654.717596 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.794144 GB ] [ VIRT MEM : 14.943233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.180805 s ] [ CPU TIME: 46707.847901 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4119571399186
.. >>>>> [ RES MEM : 3.969334 GB ] [ VIRT MEM : 15.132526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.632266 s ] [ CPU TIME: 46765.636040 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.969334 GB ] [ VIRT MEM : 15.132526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.650060 s ] [ CPU TIME: 46767.913021 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* Number of tasks 1742895
* Number of fragmented tasks 30380
* Number of threads for PT2 128
* Memory (Gb) 25.16199159167707
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.548377 0.131E-02 0.811591 0.895E-02 0.023967 0.281E-03 49.9361
4 -263.549039 0.114E-02 0.811970 0.580E-02 0.024199 0.316E-03 61.2563
5 -263.549613 0.106E-02 0.817699 0.753E-02 0.024219 0.240E-03 75.0989
6 -263.549617 0.850E-03 0.817606 0.607E-02 0.024219 0.193E-03 83.5430
7 -263.548727 0.122E-02 0.811543 0.845E-02 0.024078 0.221E-03 94.8981
8 -263.547425 0.171E-02 0.805200 0.981E-02 0.023818 0.330E-03 106.3969
9 -263.547476 0.150E-02 0.804577 0.863E-02 0.023854 0.292E-03 119.0497
10 -263.546790 0.151E-02 0.799230 0.946E-02 0.023771 0.274E-03 124.3483
11 -263.546002 0.156E-02 0.794624 0.947E-02 0.023636 0.283E-03 129.0934
12 -263.545799 0.144E-02 0.793850 0.866E-02 0.023590 0.262E-03 140.3199
13 -263.545265 0.143E-02 0.790002 0.887E-02 0.023517 0.251E-03 147.3815
14 -263.545657 0.138E-02 0.792830 0.869E-02 0.023570 0.239E-03 158.1933
15 -263.545842 0.130E-02 0.793450 0.808E-02 0.023613 0.228E-03 166.2587
16 -263.546052 0.123E-02 0.794491 0.762E-02 0.023657 0.217E-03 168.5271
17 -263.546033 0.116E-02 0.794338 0.715E-02 0.023653 0.204E-03 172.5865
18 -263.546174 0.110E-02 0.795503 0.684E-02 0.023668 0.193E-03 180.8557
19 -263.546320 0.105E-02 0.795845 0.647E-02 0.023705 0.186E-03 191.2045
20 -263.546276 0.986E-03 0.795934 0.607E-02 0.023692 0.176E-03 202.7956
22 -263.545886 0.937E-03 0.793750 0.573E-02 0.023619 0.168E-03 210.6198
23 -263.545860 0.895E-03 0.793685 0.547E-02 0.023610 0.161E-03 214.8505
24 -263.545929 0.859E-03 0.793840 0.524E-02 0.023629 0.155E-03 222.9811
25 -263.545987 0.827E-03 0.794124 0.505E-02 0.023638 0.148E-03 229.5718
27 -263.546045 0.771E-03 0.793748 0.468E-02 0.023671 0.141E-03 239.0494
28 -263.545907 0.755E-03 0.792813 0.461E-02 0.023650 0.137E-03 248.0103
29 -263.545965 0.731E-03 0.793137 0.446E-02 0.023663 0.133E-03 258.7134
30 -263.546064 0.714E-03 0.793713 0.435E-02 0.023681 0.130E-03 267.2246
31 -263.546101 0.691E-03 0.793916 0.421E-02 0.023687 0.126E-03 270.9478
32 -263.546029 0.673E-03 0.793766 0.408E-02 0.023667 0.124E-03 280.3634
33 -263.545840 0.680E-03 0.792641 0.411E-02 0.023635 0.124E-03 285.3218
34 -263.545779 0.662E-03 0.792262 0.400E-02 0.023623 0.121E-03 294.7259
35 -263.545839 0.643E-03 0.792611 0.391E-02 0.023635 0.117E-03 299.8860
36 -263.545954 0.636E-03 0.793325 0.386E-02 0.023655 0.115E-03 306.6300
37 -263.545931 0.619E-03 0.793238 0.376E-02 0.023652 0.112E-03 309.8368
38 -263.545958 0.603E-03 0.793490 0.367E-02 0.023654 0.109E-03 311.0559
39 -263.545878 0.592E-03 0.793101 0.359E-02 0.023639 0.107E-03 315.7330
40 -263.545897 0.583E-03 0.793309 0.354E-02 0.023637 0.106E-03 321.2888
41 -263.545988 0.576E-03 0.793928 0.351E-02 0.023650 0.104E-03 330.0530
42 -263.546205 0.603E-03 0.795343 0.371E-02 0.023685 0.107E-03 337.2800
43 -263.546236 0.590E-03 0.795462 0.362E-02 0.023693 0.105E-03 346.5984
44 -263.546227 0.576E-03 0.795545 0.354E-02 0.023685 0.103E-03 347.9807
45 -263.546333 0.573E-03 0.795991 0.350E-02 0.023710 0.103E-03 353.3648
47 -263.546187 0.560E-03 0.794887 0.345E-02 0.023690 0.100E-03 363.9343
48 -263.546153 0.549E-03 0.794586 0.339E-02 0.023686 0.980E-04 368.3324
49 -263.546429 0.582E-03 0.796707 0.375E-02 0.023720 0.992E-04 370.7689
50 -263.546415 0.570E-03 0.796725 0.367E-02 0.023716 0.973E-04 378.6798
51 -263.546429 0.559E-03 0.796847 0.360E-02 0.023718 0.954E-04 381.3347
52 -263.546447 0.548E-03 0.796886 0.353E-02 0.023723 0.937E-04 386.1013
54 -263.546451 0.532E-03 0.796880 0.346E-02 0.023727 0.899E-04 391.7256
55 -263.546372 0.529E-03 0.796456 0.343E-02 0.023712 0.895E-04 395.2358
56 -263.546327 0.521E-03 0.796269 0.337E-02 0.023702 0.885E-04 396.6276
58 -263.546281 0.508E-03 0.795866 0.329E-02 0.023699 0.860E-04 402.6230
59 -263.546172 0.511E-03 0.795219 0.330E-02 0.023680 0.866E-04 404.2405
60 -263.546268 0.512E-03 0.795627 0.327E-02 0.023701 0.878E-04 406.0030
61 -263.546089 0.534E-03 0.794501 0.340E-02 0.023672 0.913E-04 412.2577
62 -263.546017 0.530E-03 0.794013 0.338E-02 0.023660 0.906E-04 413.4497
63 -263.546216 0.548E-03 0.795141 0.345E-02 0.023697 0.942E-04 419.9942
64 -263.546275 0.543E-03 0.795438 0.341E-02 0.023708 0.934E-04 421.2395
67 -263.546214 0.521E-03 0.795062 0.328E-02 0.023696 0.895E-04 425.0430
68 -263.546224 0.513E-03 0.795081 0.323E-02 0.023698 0.882E-04 429.9289
69 -263.546280 0.509E-03 0.795513 0.321E-02 0.023705 0.871E-04 432.1828
70 -263.546247 0.502E-03 0.795128 0.319E-02 0.023704 0.859E-04 433.7619
71 -263.546060 0.520E-03 0.794045 0.330E-02 0.023670 0.882E-04 440.8565
73 -263.546036 0.509E-03 0.793653 0.323E-02 0.023673 0.866E-04 442.7570
74 -263.546019 0.502E-03 0.793500 0.319E-02 0.023672 0.854E-04 449.5372
75 -263.545937 0.503E-03 0.793022 0.318E-02 0.023658 0.854E-04 451.8811
76 -263.546004 0.500E-03 0.793474 0.317E-02 0.023668 0.848E-04 454.4829
77 -263.545993 0.494E-03 0.793336 0.314E-02 0.023668 0.837E-04 460.2106
78 -263.546000 0.488E-03 0.793438 0.310E-02 0.023667 0.826E-04 465.3160
80 -263.546071 0.478E-03 0.793882 0.304E-02 0.023678 0.810E-04 472.2167
81 -263.546045 0.473E-03 0.793798 0.300E-02 0.023672 0.802E-04 476.4918
82 -263.546093 0.470E-03 0.794186 0.299E-02 0.023677 0.794E-04 478.0356
84 -263.545995 0.464E-03 0.793256 0.300E-02 0.023671 0.773E-04 482.9243
85 -263.546007 0.459E-03 0.793317 0.296E-02 0.023674 0.764E-04 485.4063
86 -263.546070 0.458E-03 0.793649 0.295E-02 0.023687 0.766E-04 490.2927
87 -263.546177 0.465E-03 0.794263 0.298E-02 0.023706 0.783E-04 491.7997
89 -263.546255 0.454E-03 0.794872 0.293E-02 0.023717 0.757E-04 498.0972
90 -263.546282 0.450E-03 0.795224 0.292E-02 0.023716 0.749E-04 499.4400
91 -263.546255 0.446E-03 0.795002 0.290E-02 0.023713 0.741E-04 506.1508
92 -263.546261 0.441E-03 0.794907 0.287E-02 0.023717 0.734E-04 507.4110
93 -263.546239 0.437E-03 0.794807 0.284E-02 0.023713 0.727E-04 509.5556
95 -263.546225 0.435E-03 0.794722 0.281E-02 0.023710 0.727E-04 513.8275
97 -263.546306 0.441E-03 0.794992 0.283E-02 0.023729 0.742E-04 519.6951
98 -263.546281 0.437E-03 0.794808 0.281E-02 0.023726 0.735E-04 523.3786
101 -263.546155 0.430E-03 0.794088 0.276E-02 0.023704 0.724E-04 526.4007
103 -263.546079 0.423E-03 0.793639 0.271E-02 0.023693 0.710E-04 531.8535
104 -263.546078 0.419E-03 0.793502 0.269E-02 0.023696 0.704E-04 536.1857
105 -263.546060 0.415E-03 0.793458 0.266E-02 0.023691 0.699E-04 541.6986
107 -263.546059 0.409E-03 0.793414 0.262E-02 0.023693 0.691E-04 543.6160
109 -263.546045 0.405E-03 0.793423 0.259E-02 0.023689 0.682E-04 546.3782
110 -263.546002 0.403E-03 0.793120 0.259E-02 0.023683 0.679E-04 548.2088
111 -263.546006 0.400E-03 0.793093 0.256E-02 0.023685 0.673E-04 554.4829
113 -263.545922 0.397E-03 0.792578 0.254E-02 0.023671 0.669E-04 556.8040
114 -263.545894 0.395E-03 0.792332 0.253E-02 0.023668 0.664E-04 561.2494
117 -263.545979 0.389E-03 0.792824 0.249E-02 0.023683 0.659E-04 564.4563
118 -263.545928 0.389E-03 0.792445 0.249E-02 0.023676 0.658E-04 566.4552
119 -263.545930 0.385E-03 0.792409 0.247E-02 0.023677 0.652E-04 570.9524
120 -263.545928 0.382E-03 0.792358 0.245E-02 0.023678 0.647E-04 574.5227
122 -263.545863 0.379E-03 0.791971 0.243E-02 0.023667 0.642E-04 575.9726
123 -263.545908 0.379E-03 0.792271 0.243E-02 0.023674 0.640E-04 581.4241
124 -263.545950 0.378E-03 0.792550 0.243E-02 0.023680 0.638E-04 589.8186
126 -263.546036 0.377E-03 0.793005 0.241E-02 0.023696 0.638E-04 594.6596
127 -263.546020 0.374E-03 0.792829 0.240E-02 0.023695 0.633E-04 595.7232
128 -263.545968 0.367E-03 0.792392 0.235E-02 0.023691 0.621E-04 601.5315
131 -263.545956 0.364E-03 0.792175 0.234E-02 0.023693 0.614E-04 606.5157
133 -263.545944 0.359E-03 0.792000 0.231E-02 0.023693 0.606E-04 611.0068
134 -263.545939 0.356E-03 0.791961 0.229E-02 0.023692 0.602E-04 615.0215
137 -263.545885 0.346E-03 0.791739 0.224E-02 0.023681 0.580E-04 620.5500
138 -263.545928 0.346E-03 0.791976 0.224E-02 0.023689 0.582E-04 623.9603
139 -263.545948 0.344E-03 0.792071 0.222E-02 0.023692 0.579E-04 627.1984
141 -263.545936 0.339E-03 0.791891 0.220E-02 0.023693 0.571E-04 628.4517
142 -263.545922 0.337E-03 0.791749 0.219E-02 0.023692 0.567E-04 631.5418
143 -263.545928 0.335E-03 0.791828 0.217E-02 0.023692 0.563E-04 634.3830
144 -263.545955 0.333E-03 0.792018 0.217E-02 0.023696 0.560E-04 635.7043
146 -263.545939 0.332E-03 0.791834 0.216E-02 0.023696 0.560E-04 640.5124
147 -263.545938 0.330E-03 0.791853 0.214E-02 0.023696 0.556E-04 644.2247
149 -263.545882 0.324E-03 0.791510 0.207E-02 0.023686 0.551E-04 647.9778
150 -263.545881 0.322E-03 0.791520 0.206E-02 0.023685 0.547E-04 649.8759
152 -263.545818 0.321E-03 0.791143 0.205E-02 0.023675 0.545E-04 655.7084
153 -263.545806 0.319E-03 0.791089 0.204E-02 0.023672 0.542E-04 659.2110
154 -263.545786 0.317E-03 0.790973 0.203E-02 0.023668 0.540E-04 661.3364
155 -263.545796 0.315E-03 0.791056 0.201E-02 0.023669 0.536E-04 663.8029
156 -263.545778 0.314E-03 0.790998 0.200E-02 0.023665 0.535E-04 665.9400
157 -263.545809 0.313E-03 0.791227 0.200E-02 0.023669 0.533E-04 668.6774
158 -263.545827 0.312E-03 0.791417 0.200E-02 0.023670 0.530E-04 672.1293
159 -263.545818 0.310E-03 0.791336 0.199E-02 0.023669 0.527E-04 675.8272
162 -263.545712 0.307E-03 0.790615 0.197E-02 0.023654 0.521E-04 678.4084
163 -263.545724 0.305E-03 0.790690 0.196E-02 0.023656 0.518E-04 681.6245
165 -263.545698 0.302E-03 0.790511 0.194E-02 0.023652 0.513E-04 685.2699
166 -263.545741 0.303E-03 0.790851 0.196E-02 0.023657 0.513E-04 687.1740
168 -263.545677 0.303E-03 0.790434 0.196E-02 0.023647 0.512E-04 690.7617
169 -263.545646 0.303E-03 0.790230 0.196E-02 0.023642 0.511E-04 692.4788
170 -263.545681 0.303E-03 0.790394 0.195E-02 0.023649 0.513E-04 695.0557
171 -263.545691 0.302E-03 0.790463 0.194E-02 0.023651 0.511E-04 699.3530
173 -263.545740 0.300E-03 0.790715 0.193E-02 0.023661 0.506E-04 703.1810
175 -263.545665 0.301E-03 0.790239 0.194E-02 0.023649 0.507E-04 707.7583
176 -263.545653 0.300E-03 0.790153 0.193E-02 0.023647 0.505E-04 710.0598
177 -263.545624 0.299E-03 0.789954 0.193E-02 0.023642 0.503E-04 712.6481
179 -263.545690 0.300E-03 0.790378 0.193E-02 0.023653 0.503E-04 713.8022
180 -263.545719 0.299E-03 0.790571 0.193E-02 0.023657 0.502E-04 716.3403
181 -263.545679 0.300E-03 0.790336 0.193E-02 0.023650 0.504E-04 718.4791
182 -263.545670 0.299E-03 0.790207 0.193E-02 0.023650 0.501E-04 722.1034
185 -263.545704 0.297E-03 0.790416 0.191E-02 0.023656 0.499E-04 723.8545
186 -263.545694 0.295E-03 0.790366 0.190E-02 0.023654 0.496E-04 725.7682
188 -263.545676 0.293E-03 0.790232 0.189E-02 0.023651 0.493E-04 731.0482
190 -263.545608 0.294E-03 0.789839 0.189E-02 0.023640 0.495E-04 733.0202
191 -263.545641 0.294E-03 0.790027 0.189E-02 0.023646 0.496E-04 735.0855
192 -263.545622 0.293E-03 0.789891 0.188E-02 0.023643 0.494E-04 737.7069
193 -263.545614 0.292E-03 0.789850 0.188E-02 0.023641 0.491E-04 739.8753
194 -263.545579 0.292E-03 0.789637 0.188E-02 0.023635 0.492E-04 742.4613
195 -263.545558 0.292E-03 0.789499 0.187E-02 0.023632 0.491E-04 746.1132
196 -263.545574 0.287E-03 0.789584 0.184E-02 0.023635 0.484E-04 751.9984
201 -263.545546 0.280E-03 0.789450 0.180E-02 0.023630 0.473E-04 753.4100
203 -263.545498 0.280E-03 0.789181 0.179E-02 0.023621 0.472E-04 758.6705
206 -263.545539 0.268E-03 0.789384 0.171E-02 0.023629 0.457E-04 762.7949
210 -263.545607 0.269E-03 0.789899 0.172E-02 0.023638 0.457E-04 765.7221
213 -263.545652 0.267E-03 0.790147 0.171E-02 0.023646 0.454E-04 768.3496
214 -263.545663 0.266E-03 0.790204 0.170E-02 0.023649 0.453E-04 771.0249
216 -263.545689 0.259E-03 0.790401 0.166E-02 0.023651 0.441E-04 772.9852
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.365342748847731E-002
-------
.. >>>>> [ RES MEM : 5.183449 GB ] [ VIRT MEM : 16.456669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1178.836161 s ] [ CPU TIME: 145786.498007 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.154140 GB ] [ VIRT MEM : 16.424438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1178.888465 s ] [ CPU TIME: 145793.192820 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8502815448431327
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41195714
# PT2 -0.13375758 0.00025637
# rPT2 -0.13066687 0.00025045
#
# E+PT2 -263.54571472 0.00025637
# E+rPT2 -263.54262401 0.00025045
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.848555883664772E-003
E = -263.411957139919
Variance = 0.790622042766633 +/- 1.641299631344136E-003
PT norm = 0.153796708314831 +/- 1.415288960762939E-004
PT2 = -0.133757584601935 +/- 2.563690906682479E-004
rPT2 = -0.130666865376603 +/- 2.504452032141843E-004
E+PT2 = -263.545714724521 +/- 2.563690906682479E-004
E+rPT2 = -263.542624005295 +/- 2.504452032141843E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.51420838742
Vee = 295.698126808024
Vecp = 0.000000000000000E+000
T = 263.133831165995
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1405 -263.57481025
-0.1525 -263.57938042
-0.1726 -263.57603891
-0.2065 -263.57297991
-0.2538 -263.57205477
-0.3110 -263.57033409
-0.3698 -263.57045292
=========== ===================
* Number of unique alpha determinants 194660
* Number of unique beta determinants 194665
.. >>>>> [ RES MEM : 4.050789 GB ] [ VIRT MEM : 15.627514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1186.753368 s ] [ CPU TIME: 146718.051875 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.693802304565907
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4119571399 0.004849 0.242E-02
1 -263.4229197249 0.005418 0.144E-03
2 -263.4231532070 0.005461 0.169E-04
3 -263.4231985504 0.005574 0.380E-05
4 -263.4232086569 0.005622 0.716E-06
5 -263.4232105652 0.005630 0.127E-06
6 -263.4232108884 0.005634 0.203E-07
7 -263.4232109473 0.005638 0.419E-08
8 -263.4232109582 0.005640 0.721E-09
9 -263.4232109603 0.005642 0.111E-09
10 -263.4232109606 0.005642 0.154E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.826855 GB ] [ VIRT MEM : 19.186749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1244.374046 s ] [ CPU TIME: 153124.653123 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.092434 GB ] [ VIRT MEM : 15.663296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1244.614865 s ] [ CPU TIME: 153144.621337 s ] <<<<< ..
* Energy of state 1 -263.4232109605939
* S^2 of state 1 0.5642079418215153E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.861588 GB ] [ VIRT MEM : 15.426926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1259.226932 s ] [ CPU TIME: 153337.180011 s ] <<<<< ..
* Number of generators 2621437
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.973248 GB ] [ VIRT MEM : 15.537407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1260.230914 s ] [ CPU TIME: 153446.858052 s ] <<<<< ..
* Number of selectors 2621437
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4232109605939
.. >>>>> [ RES MEM : 4.362225 GB ] [ VIRT MEM : 15.963032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1261.027722 s ] [ CPU TIME: 153548.853538 s ] <<<<< ..
* Number of generators 2621437
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.381863 GB ] [ VIRT MEM : 15.984520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1261.065700 s ] [ CPU TIME: 153553.713958 s ] <<<<< ..
* Number of selectors 2621437
* pt2_n_tasks_max 263
* Number of tasks 3355062
* Number of fragmented tasks 32030
* Number of threads for PT2 128
* Memory (Gb) 50.31359922509640
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.545918 0.139E-03 0.742568 0.474E-02 0.021134 0.108E-03 148.1262
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.113403029565783E-002
-------
.. >>>>> [ RES MEM : 4.615494 GB ] [ VIRT MEM : 16.017250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1429.582680 s ] [ CPU TIME: 173958.438719 s ] <<<<< ..
* Number of generators 2621437
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.498348 GB ] [ VIRT MEM : 15.892239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1429.658263 s ] [ CPU TIME: 173968.113167 s ] <<<<< ..
* Number of selectors 2621437
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8624307244359638
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42321096
# PT2 -0.12270707 0.00013941
# rPT2 -0.12016744 0.00013652
#
# E+PT2 -263.54591803 0.00013941
# E+rPT2 -263.54337840 0.00013652
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.642079418215153E-003
E = -263.423210960594
Variance = 0.742568293329416 +/- 4.737724703326334E-003
PT norm = 0.145375480379801 +/- 3.704406593378093E-004
PT2 = -0.122707066715770 +/- 1.394074226457970E-004
rPT2 = -0.120167444307229 +/- 1.365221591972928E-004
E+PT2 = -263.545918027310 +/- 1.394074226457970E-004
E+rPT2 = -263.543378404901 +/- 1.365221591972928E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.52860092010
Vee = 295.675830182276
Vecp = 0.000000000000000E+000
T = 263.159266503745
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1307 -263.55201262
-0.1405 -263.56235650
-0.1525 -263.57012262
-0.1726 -263.57191429
-0.2065 -263.57136094
-0.2538 -263.57121071
-0.3110 -263.56997684
=========== ===================
* Number of unique alpha determinants 358657
* Number of unique beta determinants 347641
.. >>>>> [ RES MEM : 5.438416 GB ] [ VIRT MEM : 17.665714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1451.752902 s ] [ CPU TIME: 176480.126946 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 9.226460494101048
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4232109606 0.005642 0.165E-02
1 -263.4310556882 0.005266 0.214E-03
2 -263.4313683870 0.005361 0.295E-04
3 -263.4314528103 0.005506 0.681E-05
4 -263.4314726349 0.005520 0.127E-05
5 -263.4314761435 0.005537 0.206E-06
6 -263.4314767621 0.005549 0.395E-07
7 -263.4314768807 0.005557 0.819E-08
8 -263.4314769047 0.005562 0.183E-08
9 -263.4314769099 0.005564 0.388E-09
10 -263.4314769110 0.005566 0.747E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.236328 GB ] [ VIRT MEM : 25.053982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1620.894862 s ] [ CPU TIME: 194988.308498 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.767532 GB ] [ VIRT MEM : 18.007092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1621.371829 s ] [ CPU TIME: 195004.374783 s ] <<<<< ..
* Energy of state 1 -263.4314769110470
* S^2 of state 1 0.5565846017996595E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.751934 GB ] [ VIRT MEM : 18.007092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1651.823749 s ] [ CPU TIME: 195310.593733 s ] <<<<< ..
* Number of generators 5242866
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.471466 GB ] [ VIRT MEM : 17.081539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1653.329699 s ] [ CPU TIME: 195443.075366 s ] <<<<< ..
* Number of selectors 5242866
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4314769110470
.. >>>>> [ RES MEM : 6.175873 GB ] [ VIRT MEM : 17.835285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1655.282173 s ] [ CPU TIME: 195686.674071 s ] <<<<< ..
* Number of generators 5242866
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.176983 GB ] [ VIRT MEM : 17.835285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1655.356030 s ] [ CPU TIME: 195690.328905 s ] <<<<< ..
* Number of selectors 5242866
* pt2_n_tasks_max 525
* Number of tasks 6531841
* Number of fragmented tasks 35104
* Number of threads for PT2 128
* Memory (Gb) 58.56299997054040
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.545841 0.946E-03 0.701015 0.631E-02 0.019432 0.184E-03 430.8986
4 -263.546448 0.931E-03 0.704996 0.606E-02 0.019525 0.169E-03 530.2953
5 -263.546227 0.743E-03 0.702570 0.527E-02 0.019514 0.128E-03 631.2759
6 -263.547520 0.149E-02 0.711750 0.106E-01 0.019690 0.213E-03 729.0465
7 -263.546830 0.149E-02 0.706971 0.103E-01 0.019591 0.219E-03 822.8175
8 -263.547522 0.147E-02 0.712453 0.106E-01 0.019679 0.210E-03 923.9790
9 -263.547697 0.130E-02 0.712978 0.928E-02 0.019725 0.190E-03 1018.8892
10 -263.547558 0.112E-02 0.712212 0.816E-02 0.019692 0.160E-03 1052.7500
11 -263.547223 0.107E-02 0.709559 0.785E-02 0.019657 0.149E-03 1088.8224
12 -263.546752 0.108E-02 0.707490 0.746E-02 0.019558 0.169E-03 1176.9292
13 -263.547091 0.105E-02 0.710150 0.737E-02 0.019600 0.161E-03 1241.1169
14 -263.546851 0.100E-02 0.707734 0.724E-02 0.019582 0.150E-03 1331.6314
15 -263.547138 0.973E-03 0.709305 0.687E-02 0.019632 0.148E-03 1409.7764
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224 -263.548504 0.311E-03 0.718243 0.192E-02 0.019852 0.541E-04 6255.8090
226 -263.548527 0.309E-03 0.718431 0.191E-02 0.019854 0.537E-04 6264.3438
227 -263.548492 0.309E-03 0.718261 0.191E-02 0.019847 0.539E-04 6271.0693
228 -263.548485 0.308E-03 0.718237 0.190E-02 0.019846 0.537E-04 6290.0886
229 -263.548491 0.307E-03 0.718258 0.189E-02 0.019847 0.535E-04 6301.6475
230 -263.548521 0.307E-03 0.718424 0.189E-02 0.019852 0.535E-04 6306.1729
231 -263.548505 0.306E-03 0.718320 0.189E-02 0.019850 0.533E-04 6318.9252
232 -263.548528 0.306E-03 0.718492 0.189E-02 0.019853 0.532E-04 6329.8709
234 -263.548579 0.307E-03 0.718716 0.188E-02 0.019864 0.536E-04 6339.5842
235 -263.548585 0.305E-03 0.718788 0.188E-02 0.019864 0.534E-04 6347.7613
236 -263.548566 0.305E-03 0.718646 0.187E-02 0.019861 0.532E-04 6353.7429
237 -263.548528 0.306E-03 0.718391 0.188E-02 0.019855 0.534E-04 6358.1217
239 -263.548522 0.304E-03 0.718370 0.187E-02 0.019854 0.530E-04 6367.5726
240 -263.548517 0.302E-03 0.718359 0.186E-02 0.019852 0.528E-04 6371.6484
241 -263.548550 0.303E-03 0.718626 0.187E-02 0.019856 0.527E-04 6380.7885
242 -263.548529 0.302E-03 0.718523 0.187E-02 0.019852 0.526E-04 6386.5624
244 -263.548511 0.302E-03 0.718365 0.187E-02 0.019850 0.525E-04 6399.2356
245 -263.548480 0.303E-03 0.718147 0.187E-02 0.019845 0.525E-04 6409.9907
247 -263.548479 0.300E-03 0.718094 0.186E-02 0.019847 0.521E-04 6415.2684
248 -263.548478 0.299E-03 0.718117 0.185E-02 0.019846 0.519E-04 6428.5204
250 -263.548456 0.297E-03 0.718016 0.184E-02 0.019841 0.516E-04 6438.5336
251 -263.548443 0.296E-03 0.717966 0.183E-02 0.019838 0.515E-04 6451.9949
252 -263.548471 0.296E-03 0.718168 0.184E-02 0.019842 0.514E-04 6454.1500
253 -263.548456 0.296E-03 0.718082 0.183E-02 0.019839 0.513E-04 6464.9360
254 -263.548445 0.295E-03 0.717977 0.183E-02 0.019839 0.511E-04 6472.5328
255 -263.548446 0.294E-03 0.717983 0.182E-02 0.019839 0.509E-04 6485.4079
257 -263.548437 0.293E-03 0.717892 0.182E-02 0.019839 0.506E-04 6496.4085
258 -263.548448 0.292E-03 0.717953 0.181E-02 0.019841 0.504E-04 6509.8693
259 -263.548475 0.292E-03 0.718141 0.181E-02 0.019844 0.504E-04 6514.6118
260 -263.548471 0.291E-03 0.718176 0.181E-02 0.019843 0.502E-04 6524.6162
261 -263.548469 0.289E-03 0.718190 0.180E-02 0.019842 0.500E-04 6529.7143
263 -263.548439 0.289E-03 0.718028 0.179E-02 0.019836 0.499E-04 6544.0720
264 -263.548418 0.288E-03 0.717904 0.179E-02 0.019832 0.498E-04 6553.5864
265 -263.548419 0.287E-03 0.717846 0.178E-02 0.019834 0.497E-04 6558.6285
266 -263.548411 0.286E-03 0.717809 0.178E-02 0.019832 0.495E-04 6573.6490
267 -263.548392 0.286E-03 0.717706 0.177E-02 0.019829 0.495E-04 6587.7255
268 -263.548382 0.285E-03 0.717656 0.177E-02 0.019827 0.493E-04 6590.5319
270 -263.548390 0.284E-03 0.717704 0.176E-02 0.019828 0.491E-04 6601.5369
271 -263.548390 0.283E-03 0.717726 0.176E-02 0.019828 0.489E-04 6616.6049
272 -263.548384 0.282E-03 0.717718 0.175E-02 0.019826 0.488E-04 6624.1562
275 -263.548385 0.279E-03 0.717758 0.173E-02 0.019825 0.483E-04 6637.0795
276 -263.548397 0.277E-03 0.717806 0.171E-02 0.019828 0.482E-04 6642.7880
277 -263.548393 0.276E-03 0.717848 0.170E-02 0.019826 0.481E-04 6652.9094
278 -263.548391 0.275E-03 0.717839 0.169E-02 0.019826 0.479E-04 6660.2738
279 -263.548397 0.274E-03 0.717825 0.169E-02 0.019828 0.478E-04 6666.4947
280 -263.548403 0.273E-03 0.717862 0.168E-02 0.019829 0.477E-04 6671.4024
281 -263.548389 0.272E-03 0.717753 0.168E-02 0.019827 0.475E-04 6681.3815
282 -263.548384 0.271E-03 0.717694 0.167E-02 0.019827 0.474E-04 6685.6904
283 -263.548373 0.271E-03 0.717614 0.167E-02 0.019826 0.472E-04 6689.6158
284 -263.548383 0.270E-03 0.717687 0.167E-02 0.019827 0.471E-04 6699.3218
286 -263.548372 0.268E-03 0.717618 0.166E-02 0.019825 0.468E-04 6702.2650
287 -263.548363 0.267E-03 0.717547 0.165E-02 0.019824 0.466E-04 6716.6407
288 -263.548368 0.266E-03 0.717583 0.165E-02 0.019825 0.465E-04 6725.3250
289 -263.548392 0.267E-03 0.717683 0.164E-02 0.019830 0.466E-04 6728.4324
290 -263.548377 0.266E-03 0.717589 0.164E-02 0.019827 0.465E-04 6738.6872
291 -263.548348 0.262E-03 0.717349 0.161E-02 0.019824 0.460E-04 6742.2225
292 -263.548360 0.262E-03 0.717418 0.161E-02 0.019826 0.459E-04 6752.2447
293 -263.548373 0.261E-03 0.717502 0.161E-02 0.019828 0.458E-04 6758.9045
294 -263.548362 0.260E-03 0.717453 0.160E-02 0.019826 0.457E-04 6773.3566
296 -263.548366 0.259E-03 0.717486 0.160E-02 0.019826 0.455E-04 6781.9066
297 -263.548377 0.259E-03 0.717566 0.159E-02 0.019828 0.454E-04 6788.0400
298 -263.548376 0.258E-03 0.717557 0.159E-02 0.019828 0.452E-04 6799.1643
299 -263.548406 0.259E-03 0.717691 0.159E-02 0.019834 0.455E-04 6810.0463
300 -263.548417 0.258E-03 0.717748 0.158E-02 0.019836 0.454E-04 6811.7146
301 -263.548425 0.257E-03 0.717785 0.158E-02 0.019838 0.453E-04 6816.7659
303 -263.548411 0.257E-03 0.717717 0.157E-02 0.019835 0.452E-04 6830.7512
304 -263.548402 0.256E-03 0.717648 0.157E-02 0.019834 0.450E-04 6834.1904
305 -263.548370 0.257E-03 0.717424 0.158E-02 0.019829 0.451E-04 6839.2958
306 -263.548347 0.257E-03 0.717308 0.158E-02 0.019825 0.452E-04 6845.8219
307 -263.548351 0.256E-03 0.717317 0.157E-02 0.019826 0.450E-04 6863.3091
308 -263.548334 0.255E-03 0.717153 0.156E-02 0.019824 0.448E-04 6869.3650
310 -263.548316 0.253E-03 0.717104 0.155E-02 0.019820 0.447E-04 6875.4893
311 -263.548340 0.254E-03 0.717276 0.155E-02 0.019823 0.447E-04 6893.8397
312 -263.548333 0.253E-03 0.717203 0.155E-02 0.019823 0.445E-04 6897.7221
313 -263.548362 0.254E-03 0.717356 0.155E-02 0.019828 0.447E-04 6905.4245
314 -263.548350 0.253E-03 0.717252 0.155E-02 0.019827 0.446E-04 6918.0910
316 -263.548329 0.252E-03 0.717102 0.155E-02 0.019824 0.444E-04 6925.8649
317 -263.548341 0.252E-03 0.717183 0.154E-02 0.019826 0.443E-04 6934.3445
318 -263.548348 0.251E-03 0.717189 0.154E-02 0.019828 0.442E-04 6942.0230
319 -263.548353 0.250E-03 0.717235 0.153E-02 0.019829 0.441E-04 6946.6360
320 -263.548361 0.250E-03 0.717267 0.153E-02 0.019830 0.440E-04 6955.4252
322 -263.548364 0.249E-03 0.717321 0.152E-02 0.019830 0.438E-04 6971.1658
323 -263.548363 0.248E-03 0.717317 0.152E-02 0.019830 0.437E-04 6972.1907
324 -263.548366 0.247E-03 0.717370 0.152E-02 0.019829 0.436E-04 6976.2741
325 -263.548377 0.247E-03 0.717447 0.151E-02 0.019831 0.435E-04 6984.7620
327 -263.548376 0.246E-03 0.717444 0.151E-02 0.019830 0.432E-04 6990.2766
328 -263.548432 0.245E-03 0.717887 0.151E-02 0.019837 0.429E-04 7000.3443
329 -263.548437 0.244E-03 0.717911 0.151E-02 0.019838 0.428E-04 7013.0312
331 -263.548462 0.243E-03 0.718019 0.150E-02 0.019844 0.427E-04 7019.3054
332 -263.548446 0.243E-03 0.717900 0.150E-02 0.019841 0.427E-04 7028.6953
333 -263.548443 0.243E-03 0.717905 0.150E-02 0.019841 0.425E-04 7033.8512
335 -263.548457 0.242E-03 0.718024 0.149E-02 0.019842 0.423E-04 7042.6460
337 -263.548459 0.242E-03 0.718048 0.149E-02 0.019842 0.423E-04 7047.0702
339 -263.548463 0.240E-03 0.718122 0.149E-02 0.019841 0.421E-04 7048.3353
340 -263.548460 0.240E-03 0.718136 0.148E-02 0.019840 0.420E-04 7067.2483
342 -263.548448 0.238E-03 0.718109 0.147E-02 0.019837 0.418E-04 7071.5807
343 -263.548479 0.240E-03 0.718268 0.148E-02 0.019843 0.421E-04 7075.1422
344 -263.548469 0.239E-03 0.718199 0.147E-02 0.019841 0.421E-04 7092.6723
346 -263.548499 0.239E-03 0.718397 0.147E-02 0.019846 0.420E-04 7097.2615
347 -263.548499 0.238E-03 0.718423 0.147E-02 0.019845 0.418E-04 7103.9026
349 -263.548509 0.236E-03 0.718504 0.145E-02 0.019846 0.414E-04 7113.8042
350 -263.548493 0.236E-03 0.718391 0.145E-02 0.019844 0.414E-04 7126.7686
351 -263.548485 0.235E-03 0.718342 0.145E-02 0.019843 0.413E-04 7132.5038
352 -263.548501 0.235E-03 0.718422 0.145E-02 0.019846 0.412E-04 7142.3872
353 -263.548480 0.235E-03 0.718282 0.145E-02 0.019842 0.413E-04 7146.5532
355 -263.548489 0.234E-03 0.718311 0.144E-02 0.019844 0.411E-04 7148.0591
356 -263.548499 0.234E-03 0.718391 0.144E-02 0.019846 0.410E-04 7160.5039
357 -263.548496 0.233E-03 0.718372 0.144E-02 0.019845 0.409E-04 7161.8622
359 -263.548479 0.233E-03 0.718249 0.144E-02 0.019843 0.408E-04 7163.2513
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.984315964881789E-002
-------
.. >>>>> [ RES MEM : 8.028343 GB ] [ VIRT MEM : 19.678890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8843.338209 s ] [ CPU TIME: 1110626.197016 s ] <<<<< ..
* Number of generators 5242866
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.028343 GB ] [ VIRT MEM : 19.678890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8843.438689 s ] [ CPU TIME: 1110626.297361 s ] <<<<< ..
* Number of selectors 5242866
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8690839173871271
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43147691
# PT2 -0.11700208 0.00023276
# rPT2 -0.11472556 0.00022823
#
# E+PT2 -263.54847899 0.00023276
# E+rPT2 -263.54620247 0.00022823
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.565846017996595E-003
E = -263.431476911047
Variance = 0.718248833633423 +/- 1.438574554382505E-003
PT norm = 0.140865750446366 +/- 1.447405224130271E-004
PT2 = -0.117002081068221 +/- 2.327570879102793E-004
rPT2 = -0.114725563397915 +/- 2.282283169800629E-004
E+PT2 = -263.548478992115 +/- 2.327570879102793E-004
E+rPT2 = -263.546202474445 +/- 2.282283169800629E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.54569585381
Vee = 295.662740713630
Vecp = 0.000000000000000E+000
T = 263.181184955651
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1202 -263.60573942
-0.1307 -263.56891497
-0.1405 -263.56919670
-0.1525 -263.57252302
-0.1726 -263.57300439
-0.2065 -263.57208979
-0.2538 -263.57169460
=========== ===================
* Number of unique alpha determinants 524296
* Number of unique beta determinants 522138
.. >>>>> [ RES MEM : 8.250858 GB ] [ VIRT MEM : 20.968163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8918.885063 s ] [ CPU TIME: 1118713.960748 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.43963867798448
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4314769110 0.005566 0.286E-02
1 -263.4451473977 0.006757 0.197E-03
2 -263.4455700683 0.006684 0.216E-04
3 -263.4456342010 0.006662 0.389E-05
4 -263.4456455621 0.006612 0.695E-06
5 -263.4456475137 0.006575 0.135E-06
6 -263.4456479268 0.006554 0.339E-07
7 -263.4456480279 0.006541 0.812E-08
8 -263.4456480518 0.006534 0.184E-08
9 -263.4456480576 0.006531 0.433E-09
10 -263.4456480588 0.006530 0.914E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.122787 GB ] [ VIRT MEM : 34.975983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9469.494643 s ] [ CPU TIME: 1179165.809287 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.107105 GB ] [ VIRT MEM : 20.796276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9470.532087 s ] [ CPU TIME: 1179173.600203 s ] <<<<< ..
* Energy of state 1 -263.4456480588162
* S^2 of state 1 0.6530178268560391E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 8.095989 GB ] [ VIRT MEM : 20.796276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9533.131507 s ] [ CPU TIME: 1179703.642491 s ] <<<<< ..
* Number of generators 10485740
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.514286 GB ] [ VIRT MEM : 19.278889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9536.522725 s ] [ CPU TIME: 1179926.411382 s ] <<<<< ..
* Number of selectors 10485740
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4456480588162
.. >>>>> [ RES MEM : 9.088787 GB ] [ VIRT MEM : 20.980068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9541.902695 s ] [ CPU TIME: 1180494.054839 s ] <<<<< ..
* Number of generators 10485740
* Number of comb teeth 100
.. >>>>> [ RES MEM : 9.088787 GB ] [ VIRT MEM : 20.980068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9542.075891 s ] [ CPU TIME: 1180494.227879 s ] <<<<< ..
* Number of selectors 10485740
* pt2_n_tasks_max 870
* Number of tasks 12243950
* Number of fragmented tasks 34019
* Number of threads for PT2 128
* Memory (Gb) 59.15755902901292
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.555296 0.465E-02 0.685989 0.240E-01 0.018134 0.894E-03 840.0959
4 -263.553732 0.354E-02 0.679073 0.178E-01 0.017800 0.698E-03 1050.2972
5 -263.552746 0.286E-02 0.674140 0.144E-01 0.017617 0.558E-03 1251.7682
6 -263.552112 0.240E-02 0.669589 0.125E-01 0.017534 0.458E-03 1446.5491
7 -263.551379 0.215E-02 0.665459 0.113E-01 0.017405 0.407E-03 1610.2358
8 -263.552237 0.205E-02 0.670645 0.111E-01 0.017560 0.385E-03 1817.4080
9 -263.551978 0.182E-02 0.670437 0.978E-02 0.017481 0.348E-03 2009.5019
10 -263.552143 0.163E-02 0.671796 0.882E-02 0.017504 0.311E-03 2077.4380
11 -263.552098 0.147E-02 0.671590 0.796E-02 0.017490 0.281E-03 2145.3489
12 -263.551757 0.139E-02 0.669726 0.750E-02 0.017428 0.263E-03 2289.7787
13 -263.551449 0.131E-02 0.667993 0.713E-02 0.017373 0.248E-03 2402.9984
14 -263.552218 0.144E-02 0.672980 0.832E-02 0.017497 0.262E-03 2566.3108
15 -263.551931 0.137E-02 0.670989 0.800E-02 0.017457 0.247E-03 2717.4794
16 -263.551799 0.129E-02 0.670849 0.747E-02 0.017420 0.233E-03 2729.5497
17 -263.551936 0.122E-02 0.672314 0.716E-02 0.017429 0.220E-03 2787.6198
18 -263.552168 0.117E-02 0.673928 0.694E-02 0.017466 0.210E-03 2928.4085
19 -263.551725 0.120E-02 0.671329 0.707E-02 0.017388 0.214E-03 3093.3836
20 -263.551753 0.114E-02 0.671690 0.676E-02 0.017400 0.203E-03 3274.8637
21 -263.552596 0.138E-02 0.676827 0.826E-02 0.017542 0.241E-03 3306.9548
22 -263.552735 0.132E-02 0.677168 0.788E-02 0.017581 0.233E-03 3411.1001
23 -263.552660 0.126E-02 0.676991 0.753E-02 0.017559 0.223E-03 3492.5842
24 -263.552332 0.125E-02 0.674941 0.750E-02 0.017509 0.220E-03 3627.6377
25 -263.552463 0.121E-02 0.675451 0.721E-02 0.017538 0.213E-03 3703.9655
26 -263.552447 0.116E-02 0.675585 0.695E-02 0.017529 0.203E-03 3733.9006
27 -263.552367 0.112E-02 0.675382 0.669E-02 0.017507 0.197E-03 3892.1850
28 -263.551899 0.118E-02 0.672154 0.722E-02 0.017437 0.203E-03 4047.8186
29 -263.551891 0.114E-02 0.672224 0.696E-02 0.017434 0.195E-03 4202.5936
30 -263.552218 0.115E-02 0.674334 0.705E-02 0.017485 0.195E-03 4353.4091
31 -263.552062 0.112E-02 0.673533 0.687E-02 0.017456 0.191E-03 4403.1360
32 -263.552280 0.110E-02 0.674670 0.675E-02 0.017498 0.190E-03 4557.3543
33 -263.552216 0.107E-02 0.674429 0.653E-02 0.017484 0.184E-03 4628.7040
34 -263.552257 0.104E-02 0.674972 0.636E-02 0.017483 0.178E-03 4789.7842
35 -263.551934 0.106E-02 0.673116 0.645E-02 0.017426 0.182E-03 4869.0580
36 -263.552024 0.104E-02 0.673594 0.631E-02 0.017443 0.178E-03 4956.2222
37 -263.551832 0.103E-02 0.672247 0.628E-02 0.017414 0.176E-03 5014.5436
38 -263.551770 0.100E-02 0.671807 0.613E-02 0.017404 0.171E-03 5046.2737
39 -263.551949 0.990E-03 0.672644 0.603E-02 0.017443 0.171E-03 5091.0139
40 -263.552240 0.101E-02 0.674519 0.617E-02 0.017488 0.173E-03 5157.0626
41 -263.552102 0.990E-03 0.673614 0.607E-02 0.017468 0.169E-03 5297.2839
42 -263.552051 0.967E-03 0.673517 0.592E-02 0.017457 0.166E-03 5422.1502
43 -263.552175 0.952E-03 0.674155 0.582E-02 0.017479 0.163E-03 5562.5070
44 -263.552278 0.936E-03 0.674602 0.570E-02 0.017500 0.161E-03 5584.5450
45 -263.552253 0.915E-03 0.674407 0.558E-02 0.017499 0.157E-03 5656.8149
46 -263.552182 0.900E-03 0.673900 0.548E-02 0.017489 0.155E-03 5676.7477
47 -263.552076 0.887E-03 0.673374 0.539E-02 0.017468 0.153E-03 5816.5365
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502 -263.551581 0.227E-03 0.669962 0.143E-02 0.017402 0.381E-04 15240.1898
503 -263.551593 0.226E-03 0.670051 0.143E-02 0.017404 0.381E-04 15254.8837
504 -263.551600 0.226E-03 0.670103 0.143E-02 0.017404 0.380E-04 15266.5947
505 -263.551612 0.226E-03 0.670175 0.143E-02 0.017406 0.380E-04 15269.3518
507 -263.551639 0.227E-03 0.670334 0.143E-02 0.017411 0.381E-04 15290.3084
509 -263.551675 0.227E-03 0.670529 0.143E-02 0.017418 0.383E-04 15299.3292
511 -263.551689 0.227E-03 0.670614 0.143E-02 0.017420 0.382E-04 15318.7206
513 -263.551696 0.227E-03 0.670676 0.143E-02 0.017421 0.381E-04 15342.3291
516 -263.551658 0.225E-03 0.670397 0.142E-02 0.017415 0.378E-04 15351.2663
517 -263.551650 0.225E-03 0.670355 0.142E-02 0.017414 0.378E-04 15357.4482
518 -263.551646 0.224E-03 0.670334 0.142E-02 0.017413 0.377E-04 15367.5303
519 -263.551630 0.224E-03 0.670236 0.142E-02 0.017410 0.378E-04 15387.0187
520 -263.551629 0.224E-03 0.670236 0.141E-02 0.017410 0.377E-04 15397.6756
521 -263.551617 0.224E-03 0.670171 0.141E-02 0.017408 0.377E-04 15406.6848
522 -263.551641 0.225E-03 0.670334 0.142E-02 0.017412 0.378E-04 15413.8504
523 -263.551630 0.224E-03 0.670271 0.142E-02 0.017410 0.378E-04 15416.3678
525 -263.551635 0.224E-03 0.670313 0.141E-02 0.017410 0.376E-04 15435.7095
526 -263.551621 0.224E-03 0.670218 0.141E-02 0.017408 0.376E-04 15439.9386
528 -263.551626 0.223E-03 0.670228 0.141E-02 0.017410 0.375E-04 15455.7519
530 -263.551616 0.222E-03 0.670170 0.140E-02 0.017408 0.374E-04 15466.1295
531 -263.551616 0.222E-03 0.670158 0.140E-02 0.017408 0.373E-04 15489.5350
532 -263.551600 0.222E-03 0.670069 0.140E-02 0.017405 0.373E-04 15499.0077
533 -263.551593 0.222E-03 0.670013 0.140E-02 0.017404 0.373E-04 15504.9365
534 -263.551593 0.221E-03 0.670002 0.140E-02 0.017405 0.372E-04 15513.8589
535 -263.551588 0.221E-03 0.669963 0.140E-02 0.017404 0.372E-04 15533.7267
536 -263.551578 0.221E-03 0.669897 0.140E-02 0.017402 0.371E-04 15544.0849
537 -263.551583 0.220E-03 0.669924 0.139E-02 0.017404 0.371E-04 15547.9109
539 -263.551560 0.220E-03 0.669786 0.139E-02 0.017399 0.371E-04 15563.3530
541 -263.551568 0.220E-03 0.669836 0.139E-02 0.017401 0.370E-04 15587.5795
542 -263.551560 0.220E-03 0.669788 0.139E-02 0.017399 0.369E-04 15596.2751
544 -263.551545 0.219E-03 0.669687 0.138E-02 0.017397 0.368E-04 15612.6931
545 -263.551534 0.219E-03 0.669616 0.138E-02 0.017395 0.368E-04 15636.9613
547 -263.551555 0.219E-03 0.669755 0.138E-02 0.017399 0.368E-04 15645.3833
548 -263.551549 0.219E-03 0.669721 0.138E-02 0.017397 0.368E-04 15661.9726
551 -263.551550 0.218E-03 0.669742 0.138E-02 0.017397 0.366E-04 15679.4180
552 -263.551543 0.217E-03 0.669687 0.137E-02 0.017396 0.365E-04 15692.3942
553 -263.551537 0.216E-03 0.669607 0.136E-02 0.017396 0.363E-04 15712.5396
556 -263.551545 0.215E-03 0.669608 0.135E-02 0.017399 0.362E-04 15732.9319
557 -263.551532 0.215E-03 0.669530 0.135E-02 0.017397 0.362E-04 15750.0500
558 -263.551535 0.214E-03 0.669569 0.135E-02 0.017397 0.361E-04 15761.1625
559 -263.551531 0.214E-03 0.669526 0.135E-02 0.017396 0.361E-04 15781.9209
560 -263.551531 0.213E-03 0.669520 0.135E-02 0.017396 0.360E-04 15791.9823
562 -263.551526 0.213E-03 0.669477 0.134E-02 0.017396 0.359E-04 15808.4021
563 -263.551545 0.213E-03 0.669584 0.134E-02 0.017399 0.360E-04 15826.1639
564 -263.551552 0.213E-03 0.669614 0.134E-02 0.017401 0.360E-04 15845.6955
565 -263.551539 0.213E-03 0.669530 0.134E-02 0.017399 0.359E-04 15857.2799
567 -263.551533 0.212E-03 0.669457 0.134E-02 0.017398 0.358E-04 15880.0519
568 -263.551535 0.212E-03 0.669472 0.134E-02 0.017399 0.358E-04 15898.7408
569 -263.551549 0.212E-03 0.669571 0.134E-02 0.017401 0.357E-04 15912.0717
571 -263.551554 0.212E-03 0.669589 0.134E-02 0.017402 0.357E-04 15929.2977
573 -263.551546 0.212E-03 0.669555 0.133E-02 0.017400 0.357E-04 15948.3600
574 -263.551557 0.212E-03 0.669625 0.133E-02 0.017402 0.356E-04 15969.5970
576 -263.551554 0.211E-03 0.669625 0.133E-02 0.017401 0.355E-04 15972.6513
577 -263.551550 0.211E-03 0.669609 0.133E-02 0.017400 0.355E-04 15974.4308
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.739984019134537E-002
-------
.. >>>>> [ RES MEM : 10.368519 GB ] [ VIRT MEM : 22.605751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25558.642548 s ] [ CPU TIME: 3218145.140792 s ] <<<<< ..
* Number of generators 10485740
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.241535 GB ] [ VIRT MEM : 22.478760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25558.899797 s ] [ CPU TIME: 3218145.397866 s ] <<<<< ..
* Number of selectors 10485740
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8816971783383196
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.44564806
# PT2 -0.10590169 0.00021058
# rPT2 -0.10409053 0.00020697
#
# E+PT2 -263.55154975 0.00021058
# E+rPT2 -263.54973859 0.00020697
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.530178268560391E-003
E = -263.445648058816
Variance = 0.669609108132109 +/- 1.327927931147150E-003
PT norm = 0.131908453828196 +/- 1.344903604778521E-004
PT2 = -0.105901687432563 +/- 2.105752470953853E-004
rPT2 = -0.104090528864882 +/- 2.069739337247997E-004
E+PT2 = -263.551549746249 +/- 2.105752470953853E-004
E+rPT2 = -263.549738587681 +/- 2.069739337247997E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.56115469544
Vee = 295.634926734038
Vecp = 0.000000000000000E+000
T = 263.210286629102
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1147 -263.58434834
-0.1202 -263.59015979
-0.1307 -263.57813443
-0.1405 -263.57513533
-0.1525 -263.57558606
-0.1726 -263.57488286
-0.2065 -263.57340745
=========== ===================
* Number of unique alpha determinants 843271
* Number of unique beta determinants 842867
.. >>>>> [ RES MEM : 13.240246 GB ] [ VIRT MEM : 27.362728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25803.800309 s ] [ CPU TIME: 3243656.455569 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 33.80141741037369
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4456480588 0.006530 0.229E-02
1 -263.4574050184 0.006869 0.236E-03
2 -263.4576568796 0.006891 0.129E-04
3 -263.4576960907 0.006985 0.231E-05
4 -263.4577028606 0.007006 0.429E-06
5 -263.4577041241 0.006993 0.839E-07
6 -263.4577043730 0.006979 0.197E-07
7 -263.4577044346 0.006972 0.488E-08
8 -263.4577044493 0.006968 0.116E-08
9 -263.4577044528 0.006966 0.291E-09
10 -263.4577044537 0.006965 0.679E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.123165 GB ] [ VIRT MEM : 55.539429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27779.209368 s ] [ CPU TIME: 3452839.899977 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.091858 GB ] [ VIRT MEM : 27.180035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27781.236968 s ] [ CPU TIME: 3452842.361843 s ] <<<<< ..
* Energy of state 1 -263.4577044536574
* S^2 of state 1 0.6965330205016230E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 13.085968 GB ] [ VIRT MEM : 27.180664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27895.816041 s ] [ CPU TIME: 3453808.129474 s ] <<<<< ..
* Number of generators 20971467
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.431286 GB ] [ VIRT MEM : 24.907944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27902.646106 s ] [ CPU TIME: 3454150.220351 s ] <<<<< ..
* Number of selectors 20971467
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4577044536574
.. >>>>> [ RES MEM : 15.613010 GB ] [ VIRT MEM : 28.243717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27913.018719 s ] [ CPU TIME: 3455161.287662 s ] <<<<< ..
* Number of generators 20971467
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.613010 GB ] [ VIRT MEM : 28.243717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27913.453111 s ] [ CPU TIME: 3455161.721857 s ] <<<<< ..
* Number of selectors 20971467
* pt2_n_tasks_max 870
* Number of tasks 22724339
* Number of fragmented tasks 34369
* Number of threads for PT2 128
* Memory (Gb) 60.30091726440936
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.553224 0.749E-02 0.614963 0.509E-01 0.015384 0.112E-02 1629.1403
4 -263.556527 0.620E-02 0.638916 0.431E-01 0.015846 0.908E-03 2035.8259
5 -263.557000 0.472E-02 0.644379 0.332E-01 0.015875 0.687E-03 2440.1803
6 -263.554877 0.441E-02 0.630083 0.307E-01 0.015552 0.649E-03 2828.0767
7 -263.553818 0.385E-02 0.623420 0.266E-01 0.015383 0.572E-03 3203.2594
8 -263.553786 0.331E-02 0.622578 0.229E-01 0.015403 0.492E-03 3580.1113
9 -263.554977 0.316E-02 0.629077 0.212E-01 0.015615 0.484E-03 3958.7282
10 -263.554280 0.290E-02 0.623582 0.197E-01 0.015526 0.440E-03 4052.6774
11 -263.553788 0.266E-02 0.620707 0.180E-01 0.015439 0.407E-03 4216.3330
12 -263.554791 0.264E-02 0.626563 0.174E-01 0.015611 0.411E-03 4514.8421
13 -263.555062 0.243E-02 0.628423 0.161E-01 0.015649 0.379E-03 4743.0854
14 -263.554745 0.227E-02 0.626569 0.150E-01 0.015599 0.354E-03 5056.4880
15 -263.554519 0.213E-02 0.624936 0.141E-01 0.015561 0.332E-03 5335.8119
16 -263.554771 0.200E-02 0.625331 0.132E-01 0.015630 0.318E-03 5356.5313
17 -263.554437 0.191E-02 0.623144 0.125E-01 0.015579 0.303E-03 5515.9598
18 -263.554656 0.181E-02 0.624815 0.119E-01 0.015606 0.286E-03 5803.2859
19 -263.554998 0.175E-02 0.626816 0.115E-01 0.015663 0.277E-03 6142.9811
20 -263.554873 0.166E-02 0.626058 0.109E-01 0.015641 0.263E-03 6471.4923
21 -263.554799 0.158E-02 0.625701 0.104E-01 0.015627 0.251E-03 6519.0254
22 -263.554808 0.151E-02 0.625658 0.987E-02 0.015632 0.239E-03 6722.9945
23 -263.554498 0.147E-02 0.623749 0.962E-02 0.015582 0.234E-03 6837.0427
24 -263.554618 0.142E-02 0.624957 0.928E-02 0.015591 0.224E-03 6985.0008
25 -263.554968 0.140E-02 0.627168 0.918E-02 0.015648 0.222E-03 7116.1951
26 -263.555008 0.135E-02 0.627394 0.881E-02 0.015655 0.214E-03 7182.7594
27 -263.554905 0.130E-02 0.626870 0.849E-02 0.015637 0.206E-03 7482.8338
28 -263.554887 0.125E-02 0.626919 0.818E-02 0.015631 0.199E-03 7771.4749
29 -263.554932 0.121E-02 0.627458 0.791E-02 0.015632 0.192E-03 8067.3833
30 -263.554982 0.117E-02 0.627769 0.764E-02 0.015640 0.185E-03 8339.4660
31 -263.554764 0.115E-02 0.626351 0.753E-02 0.015605 0.183E-03 8425.8251
32 -263.554733 0.112E-02 0.625969 0.730E-02 0.015603 0.177E-03 8719.4292
33 -263.554970 0.111E-02 0.627165 0.717E-02 0.015649 0.177E-03 8809.8351
34 -263.554919 0.107E-02 0.626734 0.697E-02 0.015642 0.172E-03 9124.9964
35 -263.555214 0.109E-02 0.628564 0.703E-02 0.015691 0.175E-03 9248.6383
36 -263.555160 0.106E-02 0.628052 0.685E-02 0.015687 0.170E-03 9391.2093
37 -263.555023 0.104E-02 0.627358 0.670E-02 0.015661 0.167E-03 9483.2535
38 -263.554984 0.101E-02 0.626989 0.653E-02 0.015657 0.163E-03 9540.5162
39 -263.554921 0.986E-03 0.626658 0.636E-02 0.015645 0.159E-03 9638.4247
40 -263.554757 0.975E-03 0.625819 0.626E-02 0.015613 0.158E-03 9756.5101
41 -263.554592 0.966E-03 0.624877 0.618E-02 0.015583 0.157E-03 10014.6486
42 -263.554706 0.949E-03 0.625255 0.604E-02 0.015609 0.156E-03 10295.9171
43 -263.554660 0.928E-03 0.625127 0.590E-02 0.015599 0.152E-03 10570.4050
44 -263.554474 0.926E-03 0.624233 0.583E-02 0.015562 0.153E-03 10592.5060
45 -263.554426 0.905E-03 0.623924 0.571E-02 0.015555 0.150E-03 10742.4986
46 -263.554342 0.889E-03 0.623283 0.562E-02 0.015543 0.147E-03 10797.3487
47 -263.554337 0.870E-03 0.623341 0.550E-02 0.015543 0.144E-03 11063.5561
48 -263.554357 0.854E-03 0.623609 0.540E-02 0.015542 0.141E-03 11173.8100
49 -263.554143 0.863E-03 0.622340 0.544E-02 0.015506 0.143E-03 11223.7713
50 -263.554067 0.849E-03 0.621876 0.535E-02 0.015494 0.140E-03 11419.2032
51 -263.554044 0.832E-03 0.621664 0.525E-02 0.015491 0.138E-03 11565.7178
52 -263.554084 0.817E-03 0.621794 0.515E-02 0.015500 0.135E-03 11669.9722
53 -263.554214 0.812E-03 0.622788 0.515E-02 0.015518 0.134E-03 11727.6265
54 -263.554186 0.799E-03 0.622534 0.506E-02 0.015516 0.132E-03 11857.8247
55 -263.554205 0.784E-03 0.622923 0.499E-02 0.015513 0.129E-03 11933.0197
56 -263.554115 0.776E-03 0.622333 0.493E-02 0.015498 0.128E-03 11979.0288
57 -263.554273 0.778E-03 0.623539 0.499E-02 0.015519 0.127E-03 11993.5877
58 -263.554332 0.767E-03 0.623890 0.492E-02 0.015529 0.125E-03 12150.5915
59 -263.554148 0.776E-03 0.622752 0.497E-02 0.015498 0.127E-03 12180.6073
60 -263.554040 0.770E-03 0.622355 0.490E-02 0.015475 0.127E-03 12270.4547
61 -263.554007 0.757E-03 0.622169 0.480E-02 0.015469 0.125E-03 12338.9272
62 -263.554124 0.754E-03 0.622836 0.477E-02 0.015490 0.125E-03 12412.5713
63 -263.554067 0.744E-03 0.622508 0.471E-02 0.015480 0.123E-03 12570.7678
64 -263.553959 0.740E-03 0.621840 0.468E-02 0.015462 0.122E-03 12625.0881
65 -263.554041 0.733E-03 0.622454 0.465E-02 0.015473 0.121E-03 12670.7246
67 -263.553915 0.718E-03 0.621919 0.454E-02 0.015446 0.119E-03 12768.4501
68 -263.553960 0.709E-03 0.622239 0.449E-02 0.015452 0.117E-03 12859.3602
69 -263.554081 0.709E-03 0.622946 0.448E-02 0.015472 0.118E-03 12982.7332
70 -263.554061 0.699E-03 0.623000 0.441E-02 0.015465 0.116E-03 13006.5128
71 -263.553942 0.699E-03 0.622253 0.442E-02 0.015447 0.116E-03 13189.0825
72 -263.554007 0.692E-03 0.622742 0.438E-02 0.015456 0.114E-03 13233.1653
73 -263.553986 0.683E-03 0.622365 0.434E-02 0.015458 0.113E-03 13263.0449
74 -263.554054 0.677E-03 0.622689 0.429E-02 0.015472 0.112E-03 13458.9780
75 -263.554039 0.668E-03 0.622520 0.424E-02 0.015472 0.111E-03 13507.9023
76 -263.554103 0.662E-03 0.622777 0.419E-02 0.015486 0.110E-03 13601.2750
77 -263.554053 0.656E-03 0.622417 0.415E-02 0.015479 0.109E-03 13755.8348
78 -263.554159 0.656E-03 0.623042 0.414E-02 0.015498 0.109E-03 13856.2043
79 -263.554150 0.647E-03 0.622922 0.409E-02 0.015498 0.108E-03 13892.0258
80 -263.554172 0.638E-03 0.623157 0.405E-02 0.015499 0.106E-03 14086.1884
81 -263.554214 0.632E-03 0.623527 0.401E-02 0.015504 0.105E-03 14131.4406
82 -263.554277 0.627E-03 0.623962 0.399E-02 0.015513 0.104E-03 14223.4924
83 -263.554283 0.620E-03 0.624069 0.394E-02 0.015512 0.103E-03 14264.6372
84 -263.554192 0.619E-03 0.623504 0.393E-02 0.015497 0.103E-03 14352.7097
85 -263.554144 0.614E-03 0.623198 0.390E-02 0.015490 0.102E-03 14411.6604
86 -263.554131 0.607E-03 0.623129 0.385E-02 0.015487 0.100E-03 14546.4135
87 -263.554171 0.601E-03 0.623391 0.382E-02 0.015493 0.994E-04 14652.0296
88 -263.554190 0.594E-03 0.623611 0.378E-02 0.015495 0.983E-04 14661.2590
89 -263.554086 0.597E-03 0.622936 0.380E-02 0.015478 0.987E-04 14737.0538
90 -263.554176 0.596E-03 0.623648 0.381E-02 0.015488 0.982E-04 14776.5669
91 -263.554194 0.590E-03 0.623806 0.377E-02 0.015490 0.971E-04 14942.9219
92 -263.554134 0.587E-03 0.623383 0.376E-02 0.015481 0.965E-04 15019.6658
93 -263.554263 0.594E-03 0.623987 0.376E-02 0.015507 0.989E-04 15081.1088
94 -263.554149 0.599E-03 0.623192 0.381E-02 0.015490 0.993E-04 15113.5015
95 -263.554203 0.595E-03 0.623573 0.379E-02 0.015498 0.986E-04 15158.0796
96 -263.554168 0.590E-03 0.623405 0.375E-02 0.015491 0.979E-04 15223.5488
97 -263.554165 0.584E-03 0.623384 0.371E-02 0.015490 0.969E-04 15341.6448
98 -263.554228 0.581E-03 0.623892 0.371E-02 0.015498 0.962E-04 15394.1561
99 -263.554319 0.582E-03 0.624365 0.370E-02 0.015516 0.965E-04 15405.6177
100 -263.554349 0.577E-03 0.624662 0.368E-02 0.015518 0.956E-04 15456.2716
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554 -263.553529 0.230E-03 0.619605 0.146E-02 0.015386 0.381E-04 29016.4592
556 -263.553502 0.230E-03 0.619436 0.146E-02 0.015382 0.381E-04 29051.7339
557 -263.553501 0.229E-03 0.619449 0.146E-02 0.015381 0.381E-04 29082.1110
558 -263.553497 0.229E-03 0.619424 0.146E-02 0.015381 0.380E-04 29105.5596
559 -263.553497 0.228E-03 0.619431 0.146E-02 0.015380 0.380E-04 29142.8749
560 -263.553510 0.228E-03 0.619508 0.146E-02 0.015383 0.379E-04 29158.3964
561 -263.553516 0.228E-03 0.619540 0.145E-02 0.015384 0.379E-04 29164.4511
562 -263.553513 0.228E-03 0.619515 0.145E-02 0.015383 0.378E-04 29170.1631
563 -263.553521 0.227E-03 0.619585 0.145E-02 0.015384 0.378E-04 29214.1289
564 -263.553515 0.227E-03 0.619557 0.145E-02 0.015383 0.377E-04 29230.6749
565 -263.553529 0.227E-03 0.619654 0.145E-02 0.015385 0.377E-04 29259.8269
566 -263.553523 0.227E-03 0.619617 0.145E-02 0.015384 0.377E-04 29295.8599
567 -263.553506 0.227E-03 0.619516 0.145E-02 0.015381 0.377E-04 29304.0579
568 -263.553498 0.227E-03 0.619474 0.145E-02 0.015380 0.377E-04 29351.5869
570 -263.553476 0.227E-03 0.619327 0.145E-02 0.015376 0.376E-04 29393.5316
571 -263.553467 0.227E-03 0.619290 0.145E-02 0.015374 0.376E-04 29407.5014
572 -263.553458 0.226E-03 0.619242 0.144E-02 0.015373 0.376E-04 29424.0296
573 -263.553453 0.226E-03 0.619227 0.144E-02 0.015372 0.375E-04 29441.1296
575 -263.553448 0.225E-03 0.619224 0.144E-02 0.015370 0.374E-04 29465.5913
576 -263.553453 0.225E-03 0.619294 0.143E-02 0.015370 0.374E-04 29498.0338
577 -263.553454 0.224E-03 0.619301 0.143E-02 0.015370 0.373E-04 29528.6748
579 -263.553465 0.224E-03 0.619383 0.142E-02 0.015372 0.372E-04 29554.7437
580 -263.553467 0.223E-03 0.619381 0.142E-02 0.015372 0.371E-04 29566.6528
581 -263.553473 0.223E-03 0.619418 0.142E-02 0.015373 0.371E-04 29573.5888
582 -263.553467 0.223E-03 0.619394 0.142E-02 0.015372 0.370E-04 29594.9300
583 -263.553470 0.222E-03 0.619431 0.142E-02 0.015372 0.370E-04 29609.0623
584 -263.553475 0.222E-03 0.619457 0.141E-02 0.015373 0.369E-04 29644.2556
585 -263.553475 0.222E-03 0.619449 0.141E-02 0.015373 0.369E-04 29664.9425
586 -263.553487 0.222E-03 0.619518 0.141E-02 0.015375 0.368E-04 29699.9340
587 -263.553480 0.221E-03 0.619484 0.141E-02 0.015374 0.368E-04 29705.8835
589 -263.553494 0.221E-03 0.619580 0.141E-02 0.015376 0.368E-04 29752.4770
590 -263.553499 0.221E-03 0.619640 0.140E-02 0.015376 0.368E-04 29755.0705
591 -263.553494 0.221E-03 0.619631 0.140E-02 0.015375 0.367E-04 29774.4556
592 -263.553495 0.220E-03 0.619641 0.140E-02 0.015375 0.367E-04 29795.3425
593 -263.553504 0.220E-03 0.619689 0.140E-02 0.015376 0.366E-04 29823.4548
594 -263.553504 0.220E-03 0.619696 0.140E-02 0.015376 0.366E-04 29843.6802
595 -263.553505 0.219E-03 0.619704 0.139E-02 0.015376 0.365E-04 29876.8544
596 -263.553505 0.219E-03 0.619714 0.139E-02 0.015376 0.365E-04 29880.4495
597 -263.553495 0.219E-03 0.619638 0.139E-02 0.015375 0.364E-04 29883.9848
599 -263.553489 0.219E-03 0.619599 0.139E-02 0.015374 0.364E-04 29911.6662
600 -263.553487 0.218E-03 0.619601 0.139E-02 0.015373 0.364E-04 29921.7007
601 -263.553481 0.218E-03 0.619571 0.139E-02 0.015372 0.363E-04 29952.6109
602 -263.553492 0.218E-03 0.619652 0.139E-02 0.015374 0.363E-04 29975.8450
604 -263.553507 0.218E-03 0.619753 0.139E-02 0.015376 0.362E-04 29999.8585
606 -263.553506 0.217E-03 0.619751 0.138E-02 0.015376 0.361E-04 30021.0062
607 -263.553501 0.217E-03 0.619722 0.138E-02 0.015375 0.361E-04 30057.0344
608 -263.553508 0.217E-03 0.619778 0.138E-02 0.015376 0.360E-04 30089.7715
609 -263.553515 0.216E-03 0.619844 0.138E-02 0.015376 0.360E-04 30100.2815
610 -263.553510 0.216E-03 0.619811 0.138E-02 0.015375 0.359E-04 30109.5047
611 -263.553508 0.216E-03 0.619806 0.137E-02 0.015375 0.359E-04 30131.9811
612 -263.553497 0.216E-03 0.619750 0.137E-02 0.015373 0.359E-04 30154.4171
614 -263.553499 0.215E-03 0.619763 0.137E-02 0.015373 0.358E-04 30175.6054
615 -263.553498 0.215E-03 0.619755 0.137E-02 0.015373 0.358E-04 30186.8067
616 -263.553495 0.214E-03 0.619735 0.137E-02 0.015373 0.357E-04 30198.8332
617 -263.553482 0.213E-03 0.619678 0.135E-02 0.015370 0.354E-04 30220.4898
618 -263.553492 0.213E-03 0.619731 0.135E-02 0.015372 0.354E-04 30243.1386
619 -263.553488 0.212E-03 0.619706 0.135E-02 0.015371 0.354E-04 30276.0133
620 -263.553488 0.212E-03 0.619703 0.135E-02 0.015371 0.353E-04 30288.0783
622 -263.553475 0.212E-03 0.619615 0.135E-02 0.015369 0.353E-04 30309.9840
623 -263.553467 0.212E-03 0.619564 0.135E-02 0.015368 0.352E-04 30340.5344
624 -263.553478 0.212E-03 0.619626 0.135E-02 0.015370 0.352E-04 30350.5856
625 -263.553474 0.211E-03 0.619600 0.134E-02 0.015369 0.352E-04 30377.0066
626 -263.553468 0.211E-03 0.619574 0.134E-02 0.015368 0.351E-04 30398.8692
627 -263.553462 0.211E-03 0.619543 0.134E-02 0.015367 0.351E-04 30429.8018
629 -263.553457 0.210E-03 0.619491 0.134E-02 0.015366 0.350E-04 30438.5640
630 -263.553461 0.210E-03 0.619509 0.134E-02 0.015367 0.350E-04 30471.5716
632 -263.553468 0.209E-03 0.619557 0.133E-02 0.015368 0.349E-04 30488.8439
633 -263.553455 0.210E-03 0.619491 0.133E-02 0.015366 0.349E-04 30511.1557
634 -263.553456 0.209E-03 0.619481 0.133E-02 0.015366 0.349E-04 30527.7661
635 -263.553460 0.209E-03 0.619509 0.133E-02 0.015367 0.348E-04 30541.2053
637 -263.553469 0.209E-03 0.619548 0.133E-02 0.015369 0.348E-04 30554.8640
638 -263.553468 0.208E-03 0.619552 0.132E-02 0.015369 0.348E-04 30591.8256
639 -263.553467 0.208E-03 0.619562 0.132E-02 0.015368 0.347E-04 30618.1046
640 -263.553478 0.208E-03 0.619635 0.132E-02 0.015370 0.347E-04 30645.4882
641 -263.553470 0.208E-03 0.619575 0.132E-02 0.015369 0.347E-04 30647.7885
642 -263.553471 0.208E-03 0.619573 0.132E-02 0.015369 0.346E-04 30666.6387
643 -263.553486 0.208E-03 0.619670 0.132E-02 0.015371 0.347E-04 30680.6404
644 -263.553492 0.208E-03 0.619696 0.132E-02 0.015373 0.346E-04 30701.5126
645 -263.553486 0.207E-03 0.619661 0.132E-02 0.015372 0.346E-04 30706.5833
646 -263.553489 0.207E-03 0.619666 0.131E-02 0.015373 0.346E-04 30737.5670
648 -263.553481 0.207E-03 0.619607 0.131E-02 0.015372 0.345E-04 30756.2976
651 -263.553501 0.206E-03 0.619752 0.131E-02 0.015374 0.344E-04 30782.3782
653 -263.553498 0.205E-03 0.619719 0.131E-02 0.015374 0.343E-04 30795.1254
656 -263.553476 0.205E-03 0.619583 0.130E-02 0.015371 0.342E-04 30826.7263
657 -263.553478 0.205E-03 0.619597 0.130E-02 0.015371 0.341E-04 30860.3579
658 -263.553474 0.204E-03 0.619597 0.130E-02 0.015370 0.341E-04 30871.9715
659 -263.553488 0.205E-03 0.619703 0.130E-02 0.015372 0.341E-04 30886.8943
660 -263.553477 0.204E-03 0.619700 0.130E-02 0.015368 0.341E-04 30892.1226
661 -263.553494 0.205E-03 0.619813 0.130E-02 0.015371 0.342E-04 30912.0393
662 -263.553492 0.205E-03 0.619789 0.130E-02 0.015371 0.341E-04 30916.1051
663 -263.553488 0.204E-03 0.619777 0.130E-02 0.015370 0.341E-04 30932.5460
664 -263.553499 0.204E-03 0.619840 0.130E-02 0.015372 0.341E-04 30960.2232
665 -263.553506 0.204E-03 0.619879 0.129E-02 0.015373 0.341E-04 30977.3563
666 -263.553500 0.204E-03 0.619826 0.129E-02 0.015373 0.340E-04 30988.0486
668 -263.553500 0.203E-03 0.619852 0.129E-02 0.015372 0.339E-04 30999.0370
669 -263.553504 0.203E-03 0.619885 0.129E-02 0.015373 0.339E-04 31022.9427
670 -263.553502 0.203E-03 0.619855 0.129E-02 0.015373 0.338E-04 31049.0251
672 -263.553485 0.202E-03 0.619741 0.129E-02 0.015370 0.338E-04 31067.2202
673 -263.553476 0.202E-03 0.619680 0.128E-02 0.015369 0.337E-04 31076.7436
674 -263.553481 0.202E-03 0.619727 0.128E-02 0.015369 0.337E-04 31087.2751
675 -263.553486 0.202E-03 0.619747 0.128E-02 0.015370 0.337E-04 31091.2531
677 -263.553487 0.202E-03 0.619743 0.128E-02 0.015371 0.336E-04 31110.7783
678 -263.553479 0.201E-03 0.619701 0.128E-02 0.015369 0.336E-04 31137.5624
679 -263.553476 0.201E-03 0.619684 0.128E-02 0.015369 0.335E-04 31165.3610
681 -263.553472 0.201E-03 0.619682 0.127E-02 0.015367 0.335E-04 31179.0456
682 -263.553465 0.200E-03 0.619648 0.127E-02 0.015366 0.334E-04 31227.5334
683 -263.553479 0.201E-03 0.619735 0.127E-02 0.015368 0.335E-04 31244.4671
684 -263.553479 0.200E-03 0.619746 0.127E-02 0.015368 0.334E-04 31268.2420
685 -263.553478 0.200E-03 0.619746 0.127E-02 0.015368 0.334E-04 31318.0707
687 -263.553460 0.200E-03 0.619628 0.127E-02 0.015365 0.333E-04 31332.2738
689 -263.553463 0.199E-03 0.619630 0.126E-02 0.015366 0.333E-04 31341.7704
690 -263.553472 0.199E-03 0.619671 0.126E-02 0.015368 0.333E-04 31356.1788
692 -263.553483 0.199E-03 0.619753 0.126E-02 0.015369 0.332E-04 31386.1899
694 -263.553468 0.199E-03 0.619668 0.126E-02 0.015367 0.332E-04 31408.2468
695 -263.553463 0.198E-03 0.619641 0.126E-02 0.015366 0.331E-04 31421.1387
696 -263.553456 0.198E-03 0.619594 0.126E-02 0.015365 0.331E-04 31445.7516
700 -263.553445 0.197E-03 0.619534 0.125E-02 0.015363 0.329E-04 31485.4532
701 -263.553441 0.197E-03 0.619507 0.125E-02 0.015362 0.329E-04 31510.0532
704 -263.553441 0.197E-03 0.619491 0.125E-02 0.015362 0.328E-04 31521.5470
705 -263.553441 0.196E-03 0.619484 0.125E-02 0.015362 0.328E-04 31534.4816
707 -263.553451 0.197E-03 0.619577 0.125E-02 0.015363 0.328E-04 31561.8308
708 -263.553444 0.197E-03 0.619530 0.125E-02 0.015362 0.328E-04 31575.1317
709 -263.553435 0.197E-03 0.619473 0.125E-02 0.015361 0.328E-04 31600.2077
710 -263.553435 0.196E-03 0.619472 0.125E-02 0.015361 0.327E-04 31623.6132
711 -263.553423 0.196E-03 0.619396 0.125E-02 0.015359 0.327E-04 31625.1380
712 -263.553435 0.197E-03 0.619472 0.125E-02 0.015361 0.327E-04 31649.8153
713 -263.553436 0.196E-03 0.619482 0.125E-02 0.015361 0.327E-04 31676.4105
714 -263.553438 0.196E-03 0.619490 0.124E-02 0.015361 0.326E-04 31687.7144
715 -263.553444 0.196E-03 0.619531 0.124E-02 0.015362 0.326E-04 31698.7557
716 -263.553453 0.196E-03 0.619585 0.124E-02 0.015364 0.326E-04 31711.7443
718 -263.553450 0.195E-03 0.619582 0.124E-02 0.015363 0.325E-04 31756.5290
719 -263.553461 0.195E-03 0.619649 0.124E-02 0.015365 0.325E-04 31777.2229
720 -263.553462 0.195E-03 0.619661 0.124E-02 0.015365 0.325E-04 31801.1243
724 -263.553454 0.194E-03 0.619624 0.123E-02 0.015363 0.323E-04 31830.5124
726 -263.553449 0.194E-03 0.619593 0.123E-02 0.015362 0.323E-04 31856.8569
728 -263.553464 0.194E-03 0.619688 0.123E-02 0.015365 0.322E-04 31863.2394
733 -263.553432 0.193E-03 0.619455 0.123E-02 0.015360 0.321E-04 31876.9678
734 -263.553427 0.193E-03 0.619435 0.122E-02 0.015359 0.321E-04 31891.1779
735 -263.553435 0.193E-03 0.619467 0.122E-02 0.015361 0.321E-04 31930.1062
736 -263.553428 0.192E-03 0.619435 0.122E-02 0.015359 0.320E-04 31933.6502
737 -263.553431 0.192E-03 0.619471 0.122E-02 0.015360 0.320E-04 31936.5672
738 -263.553419 0.192E-03 0.619385 0.122E-02 0.015358 0.320E-04 31951.8930
739 -263.553416 0.192E-03 0.619366 0.122E-02 0.015357 0.320E-04 31975.5762
740 -263.553407 0.192E-03 0.619296 0.122E-02 0.015356 0.319E-04 31978.8969
741 -263.553403 0.192E-03 0.619270 0.122E-02 0.015356 0.319E-04 32008.8641
742 -263.553406 0.192E-03 0.619293 0.122E-02 0.015356 0.319E-04 32023.4533
743 -263.553409 0.191E-03 0.619314 0.122E-02 0.015356 0.318E-04 32040.8144
744 -263.553418 0.191E-03 0.619361 0.122E-02 0.015358 0.318E-04 32085.9839
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.535752359626867E-002
-------
.. >>>>> [ RES MEM : 21.873444 GB ] [ VIRT MEM : 35.469776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60091.645026 s ] [ CPU TIME: 7543425.568843 s ] <<<<< ..
* Number of generators 20971467
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.873444 GB ] [ VIRT MEM : 35.469776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60092.130728 s ] [ CPU TIME: 7543426.054381 s ] <<<<< ..
* Number of selectors 20971467
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8931354551753400
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.45770445
# PT2 -0.09571244 0.00019100
# rPT2 -0.09426476 0.00018811
#
# E+PT2 -263.55341689 0.00019100
# E+rPT2 -263.55196922 0.00018811
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 6.965330205016230E-003
E = -263.457704453657
Variance = 0.619371421377416 +/- 1.214344624736553E-003
PT norm = 0.123925475977576 +/- 1.282249528683700E-004
PT2 = -9.571243626844533E-002 +/- 1.910022426970886E-004
rPT2 = -9.426476294718723E-002 +/- 1.881132884312342E-004
E+PT2 = -263.553416889926 +/- 1.910022426970886E-004
E+rPT2 = -263.551969216605 +/- 1.881132884312342E-004
-----
Energy components
=================
State 1
---------
Vnn = 208.270293273480
Ven = -1030.58060527061
Vee = 295.614891344830
Vecp = 0.000000000000000E+000
T = 263.237716198639
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1041 -263.57336905
-0.1147 -263.57878910
-0.1202 -263.58314516
-0.1307 -263.57826621
-0.1405 -263.57627304
-0.1525 -263.57629784
-0.1726 -263.57554926
=========== ===================
* Number of unique alpha determinants 1406405
* Number of unique beta determinants 1405698
.. >>>>> [ RES MEM : 24.104549 GB ] [ VIRT MEM : 40.443981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60958.772429 s ] [ CPU TIME: 7632792.917048 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 66.13227062672377
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -263.4577044536 0.006965 0.228E-02
1 -263.4699067330 0.006950 0.218E-03
2 -263.4701456224 0.006946 0.142E-04
3 -263.4701852186 0.007010 0.253E-05
4 -263.4701928684 0.007021 0.551E-06
5 -263.4701945206 0.007010 0.120E-06
6 -263.4701948856 0.007000 0.327E-07
7 -263.4701949843 0.006995 0.833E-08
8 -263.4701950097 0.006992 0.207E-08
9 -263.4701950160 0.006990 0.576E-09
10 -263.4701950177 0.006989 0.157E-09
11 -263.4701950182 0.006989 0.411E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 69.750736 GB ] [ VIRT MEM : 96.818996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68719.725725 s ] [ CPU TIME: 8445747.012121 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.813179 GB ] [ VIRT MEM : 40.100227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68724.213537 s ] [ CPU TIME: 8445751.482227 s ] <<<<< ..
* Energy of state 1 -263.4701950181502
* S^2 of state 1 0.6988613968004079E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.804882 GB ] [ VIRT MEM : 40.100227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68983.220227 s ] [ CPU TIME: 8447623.994853 s ] <<<<< ..
* Number of generators 41942962
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.427475 GB ] [ VIRT MEM : 35.772987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68997.130096 s ] [ CPU TIME: 8448165.384773 s ] <<<<< ..
* Number of selectors 41942962
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4701950181502
.. >>>>> [ RES MEM : 28.775463 GB ] [ VIRT MEM : 42.511105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69019.672731 s ] [ CPU TIME: 8450290.176048 s ] <<<<< ..
* Number of generators 41942962
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.775463 GB ] [ VIRT MEM : 42.511105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69020.607337 s ] [ CPU TIME: 8450291.110401 s ] <<<<< ..
* Number of selectors 41942962
* pt2_n_tasks_max 870
* Number of tasks 43711460
* Number of fragmented tasks 34867
* Number of threads for PT2 128
* Memory (Gb) 62.58763515107334
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -263.555083 0.220E-02 0.567992 0.161E-01 0.013213 0.339E-03 3285.0686
4 -263.556605 0.223E-02 0.575498 0.136E-01 0.013500 0.388E-03 4084.1118
5 -263.555654 0.197E-02 0.568968 0.124E-01 0.013354 0.333E-03 4835.1562
6 -263.556105 0.166E-02 0.571772 0.104E-01 0.013420 0.277E-03 5588.7908
7 -263.556652 0.150E-02 0.575717 0.966E-02 0.013498 0.246E-03 6284.1494
8 -263.555547 0.173E-02 0.569180 0.107E-01 0.013310 0.287E-03 7041.0604
9 -263.554683 0.176E-02 0.564305 0.107E-01 0.013159 0.297E-03 7774.8257
10 -263.554580 0.157E-02 0.563388 0.957E-02 0.013145 0.265E-03 7980.4538
11 -263.555319 0.161E-02 0.567878 0.978E-02 0.013266 0.270E-03 8297.6883
12 -263.555278 0.146E-02 0.567231 0.893E-02 0.013268 0.246E-03 8911.9983
13 -263.556089 0.158E-02 0.573391 0.104E-01 0.013377 0.252E-03 9348.4371
14 -263.555602 0.154E-02 0.569579 0.103E-01 0.013310 0.243E-03 9973.1032
15 -263.555518 0.144E-02 0.568678 0.964E-02 0.013305 0.226E-03 10506.1505
16 -263.555862 0.139E-02 0.571146 0.935E-02 0.013354 0.217E-03 10540.6823
17 -263.555868 0.130E-02 0.570211 0.881E-02 0.013380 0.205E-03 10805.8829
18 -263.556368 0.133E-02 0.573310 0.888E-02 0.013468 0.213E-03 11309.5246
19 -263.556369 0.125E-02 0.573573 0.839E-02 0.013462 0.201E-03 11991.6846
20 -263.555980 0.125E-02 0.570690 0.846E-02 0.013405 0.199E-03 12666.5954
21 -263.555672 0.123E-02 0.568504 0.834E-02 0.013360 0.194E-03 12795.9594
22 -263.555925 0.120E-02 0.570062 0.810E-02 0.013402 0.190E-03 13188.9306
23 -263.555890 0.114E-02 0.570126 0.774E-02 0.013389 0.182E-03 13416.5205
24 -263.556299 0.117E-02 0.573218 0.804E-02 0.013443 0.182E-03 13789.3302
25 -263.556342 0.112E-02 0.573374 0.771E-02 0.013452 0.175E-03 14062.3191
26 -263.556459 0.109E-02 0.574127 0.744E-02 0.013469 0.169E-03 14144.7909
27 -263.557280 0.134E-02 0.579134 0.880E-02 0.013606 0.214E-03 14798.3683
28 -263.557075 0.131E-02 0.577737 0.859E-02 0.013575 0.208E-03 15387.9396
29 -263.556910 0.127E-02 0.576468 0.838E-02 0.013552 0.202E-03 15984.2901
30 -263.556922 0.123E-02 0.576626 0.810E-02 0.013551 0.195E-03 16536.9955
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