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Ec/output/cyclopentadiene.locfci.out

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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 cyclopentadiene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 17/05/2021 24:06:49
===============
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 : cyclopentadiene
Task server running : tcp://10.131.4.176:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000281 s ] [ CPU TIME: 0.028956 s ] <<<<< ..
* mo_num 100
MO map initialized: 12753775
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068277 s ] [ CPU TIME: 0.261451 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074332 s ] [ CPU TIME: 1.029603 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093118 s ] [ CPU TIME: 3.416461 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016548 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.100504 s ] [ CPU TIME: 4.355126 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.105976 s ] [ CPU TIME: 5.044407 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.106937 s ] [ CPU TIME: 5.164826 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016758 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108036 s ] [ CPU TIME: 5.306119 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016876 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114000 s ] [ CPU TIME: 6.025800 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016914 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119317 s ] [ CPU TIME: 6.670163 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016941 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124453 s ] [ CPU TIME: 7.262271 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016941 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125661 s ] [ CPU TIME: 7.416783 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017120 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.128992 s ] [ CPU TIME: 7.831355 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019596 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.194978 s ] [ CPU TIME: 12.125752 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.197747 s ] [ CPU TIME: 12.483718 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019863 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.202132 s ] [ CPU TIME: 13.041249 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019875 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.206126 s ] [ CPU TIME: 13.549424 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209718 s ] [ CPU TIME: 14.006402 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0783 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10511221
cpu time : 271.724135000000 s
wall time : 2.73440098762512 s ( x 99.3724535025119 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.173920 GB ] [ VIRT MEM : 8.963657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.837184 s ] [ CPU TIME: 276.124212 s ] <<<<< ..
Read mo_coef
Buffers : 34.28730 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.955463 GB ] [ VIRT MEM : 11.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.021997 s ] [ CPU TIME: 289.206729 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.955463 GB ] [ VIRT MEM : 11.817562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.022805 s ] [ CPU TIME: 289.311892 s ] <<<<< ..
29.52381 % in 3.46292209625244 s 193.448902130127 MB
Molecular integrals provided:
Size of MO map 193.448902130127 MB
Number of MO integrals: 12743652
cpu time : 401.444596000000 s
wall time : 4.38425898551941 s ( x 91.5649822070081 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.662788 GB ] [ VIRT MEM : 9.548367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.222303 s ] [ CPU TIME: 677.913545 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.662788 GB ] [ VIRT MEM : 9.548367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.224204 s ] [ CPU TIME: 678.153922 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.662788 GB ] [ VIRT MEM : 9.548367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.232567 s ] [ CPU TIME: 679.218310 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.662788 GB ] [ VIRT MEM : 9.548367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.233462 s ] [ CPU TIME: 679.332594 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.664822 GB ] [ VIRT MEM : 9.548420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.237640 s ] [ CPU TIME: 679.867254 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.665817 GB ] [ VIRT MEM : 9.552330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.240303 s ] [ CPU TIME: 680.206630 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.665817 GB ] [ VIRT MEM : 9.552330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.241109 s ] [ CPU TIME: 680.309279 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.542099 GB ] [ VIRT MEM : 11.676620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.514836 s ] [ CPU TIME: 713.820173 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.542099 GB ] [ VIRT MEM : 11.676620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.515722 s ] [ CPU TIME: 713.912435 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.542099 GB ] [ VIRT MEM : 11.676620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.531557 s ] [ CPU TIME: 715.480937 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.550198 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.654028 s ] [ CPU TIME: 730.891512 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.550335 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.728863 s ] [ CPU TIME: 740.472787 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.550335 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.729646 s ] [ CPU TIME: 740.575018 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.551041 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.807185 s ] [ CPU TIME: 750.498780 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.551041 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.808296 s ] [ CPU TIME: 750.640270 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.551041 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.808548 s ] [ CPU TIME: 750.674848 s ] <<<<< ..
* Nuclear repulsion energy 156.8900159770432
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.551041 GB ] [ VIRT MEM : 11.736729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.809753 s ] [ CPU TIME: 750.826427 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.556187 GB ] [ VIRT MEM : 11.739716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.830923 s ] [ CPU TIME: 753.517460 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.739849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.868125 s ] [ CPU TIME: 758.231572 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.868959 s ] [ CPU TIME: 758.338132 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.869678 s ] [ CPU TIME: 758.431534 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.870495 s ] [ CPU TIME: 758.534050 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.871352 s ] [ CPU TIME: 758.642962 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.872169 s ] [ CPU TIME: 758.747055 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.872967 s ] [ CPU TIME: 758.848463 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.873806 s ] [ CPU TIME: 758.955528 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.874810 s ] [ CPU TIME: 759.081192 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.556530 GB ] [ VIRT MEM : 11.742836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.875738 s ] [ CPU TIME: 759.202738 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.593845 GB ] [ VIRT MEM : 11.789757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.890908 s ] [ CPU TIME: 761.083147 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.593987 GB ] [ VIRT MEM : 11.789757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.897760 s ] [ CPU TIME: 761.954774 s ] <<<<< ..
* Energy of state 1 -192.8059952178842
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.594074 GB ] [ VIRT MEM : 11.789951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.140589 s ] [ CPU TIME: 792.801391 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.594074 GB ] [ VIRT MEM : 11.789951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.141401 s ] [ CPU TIME: 792.905548 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.594074 GB ] [ VIRT MEM : 11.789951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.142369 s ] [ CPU TIME: 793.027391 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.594074 GB ] [ VIRT MEM : 11.789951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.143409 s ] [ CPU TIME: 793.159943 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.594318 GB ] [ VIRT MEM : 11.794437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.144063 s ] [ CPU TIME: 793.243668 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.594540 GB ] [ VIRT MEM : 11.801430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.145223 s ] [ CPU TIME: 793.391275 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8059952178842
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.597874 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.181155 s ] [ CPU TIME: 796.131573 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.598351 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.367653 s ] [ CPU TIME: 818.907519 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.598351 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.368496 s ] [ CPU TIME: 818.907769 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.598351 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.369250 s ] [ CPU TIME: 818.908021 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.598351 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.370008 s ] [ CPU TIME: 818.908240 s ] <<<<< ..
Overlap of perturbed states:
0.172305372530856
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4650760940661607E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.80599522
# PT2 -0.58867289 0.00000000
# rPT2 -0.50214978 0.00000000
#
# E+PT2 -193.39466811 0.00000000
# E+rPT2 -193.30814500 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.805995217884
Variance = 2.08803178456850 +/- 0.000000000000000E+000
PT norm = 0.415096823079696 +/- 0.000000000000000E+000
PT2 = -0.588672889140744 +/- 0.000000000000000E+000
rPT2 = -0.502149783609603 +/- 0.000000000000000E+000
E+PT2 = -193.394668107025 +/- 0.000000000000000E+000
E+rPT2 = -193.308145001494 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.598648 GB ] [ VIRT MEM : 11.805843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.704695 s ] [ CPU TIME: 819.247908 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 = 156.890015977043
Ven = -762.854440377571
Vee = 220.355171413554
Vecp = 0.000000000000000E+000
T = 192.803257769091
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.614002 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.820013 s ] [ CPU TIME: 833.851284 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.614006 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.825037 s ] [ CPU TIME: 834.485671 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.614006 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.829807 s ] [ CPU TIME: 835.085739 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.614006 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.876188 s ] [ CPU TIME: 840.960937 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.614742 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.894312 s ] [ CPU TIME: 843.263781 s ] <<<<< ..
* Energy of state 1 -192.8381181479775
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.614964 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.983298 s ] [ CPU TIME: 854.577182 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 : 1.614964 GB ] [ VIRT MEM : 11.852764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.983716 s ] [ CPU TIME: 854.634889 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8381181479775
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.157504605751551
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5923364574000056E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.83811815
# PT2 -0.54780809 0.00000000
# rPT2 -0.47326644 0.00000000
#
# E+PT2 -193.38592624 0.00000000
# E+rPT2 -193.31138459 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.838118147978
Variance = 1.98278930429977 +/- 0.000000000000000E+000
PT norm = 0.396868499318793 +/- 0.000000000000000E+000
PT2 = -0.547808088071152 +/- 0.000000000000000E+000
rPT2 = -0.473266443476022 +/- 0.000000000000000E+000
E+PT2 = -193.385926236049 +/- 0.000000000000000E+000
E+rPT2 = -193.311384591454 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.901065339303
Vee = 220.310770559791
Vecp = 0.000000000000000E+000
T = 192.862160654492
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5021 -193.36446672
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.623798 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.473863 s ] [ CPU TIME: 893.349335 s ] <<<<< ..
* Energy of state 1 -192.8693102604416
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.623878 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.567705 s ] [ CPU TIME: 905.279643 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 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.623878 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.568151 s ] [ CPU TIME: 905.337590 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8693102604416
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.147604981687001
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1192736331604936
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.86931026
# PT2 -0.51683390 0.00000000
# rPT2 -0.45035871 0.00000000
#
# E+PT2 -193.38614416 0.00000000
# E+rPT2 -193.31966897 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.869310260442
Variance = 1.88841179412005 +/- 0.000000000000000E+000
PT norm = 0.384193937597929 +/- 0.000000000000000E+000
PT2 = -0.516833897806055 +/- 0.000000000000000E+000
rPT2 = -0.450358708835770 +/- 0.000000000000000E+000
E+PT2 = -193.386144158248 +/- 0.000000000000000E+000
E+rPT2 = -193.319668969277 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.944848259317
Vee = 220.272312608790
Vecp = 0.000000000000000E+000
T = 192.913209413042
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4733 -193.48253718
-0.5021 -193.41657558
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.625748 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.095798 s ] [ CPU TIME: 950.810200 s ] <<<<< ..
* Energy of state 1 -192.8944146606553
* S^2 of state 1 0.5832417152437708E-03
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.625820 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.175753 s ] [ CPU TIME: 960.965756 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 19
* Number of unique alpha determinants 19
.. >>>>> [ RES MEM : 1.625820 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.176216 s ] [ CPU TIME: 961.026674 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8944146606553
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.139318425325919
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1657957565521463
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.89441466
# PT2 -0.49353892 0.00000000
# rPT2 -0.43318787 0.00000000
#
# E+PT2 -193.38795358 0.00000000
# E+rPT2 -193.32760253 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 5.832417152437708E-004
E = -192.894414660655
Variance = 1.82504732847885 +/- 0.000000000000000E+000
PT norm = 0.373253834978181 +/- 0.000000000000000E+000
PT2 = -0.493538919017874 +/- 0.000000000000000E+000
rPT2 = -0.433187867453903 +/- 0.000000000000000E+000
E+PT2 = -193.387953579673 +/- 0.000000000000000E+000
E+rPT2 = -193.327602528109 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.956827016732
Vee = 220.229530731574
Vecp = 0.000000000000000E+000
T = 192.942865647460
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4504 -193.52775122
-0.4733 -193.50151123
-0.5021 -193.44738086
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.631451 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.714113 s ] [ CPU TIME: 1005.569991 s ] <<<<< ..
* Energy of state 1 -192.9219125189627
* S^2 of state 1 0.3090685478153155E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.631519 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.824801 s ] [ CPU TIME: 1019.617315 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 28
* Number of unique alpha determinants 28
.. >>>>> [ RES MEM : 1.631519 GB ] [ VIRT MEM : 11.855034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.825260 s ] [ CPU TIME: 1019.679754 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9219125189627
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.130761069737927
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2147196981313587
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.92191252
# PT2 -0.46975803 0.00000000
# rPT2 -0.41543527 0.00000000
#
# E+PT2 -193.39167055 0.00000000
# E+rPT2 -193.33734779 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 3.090685478153155E-003
E = -192.921912518963
Variance = 1.76395092708762 +/- 0.000000000000000E+000
PT norm = 0.361609001184881 +/- 0.000000000000000E+000
PT2 = -0.469758031760315 +/- 0.000000000000000E+000
rPT2 = -0.415435271280775 +/- 0.000000000000000E+000
E+PT2 = -193.391670550723 +/- 0.000000000000000E+000
E+rPT2 = -193.337347790243 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.959256828496
Vee = 220.178739138055
Vecp = 0.000000000000000E+000
T = 192.968589194436
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4332 -193.56540038
-0.4504 -193.54749956
-0.4733 -193.52220059
-0.5021 -193.47508505
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.637180 GB ] [ VIRT MEM : 12.013279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.440387 s ] [ CPU TIME: 1072.879708 s ] <<<<< ..
* Energy of state 1 -192.9555929593602
* S^2 of state 1 0.8424561020706061E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.637188 GB ] [ VIRT MEM : 12.013279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.585181 s ] [ CPU TIME: 1091.227889 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 39
* Number of unique alpha determinants 39
.. >>>>> [ RES MEM : 1.637188 GB ] [ VIRT MEM : 12.013279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.585654 s ] [ CPU TIME: 1091.291694 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9555929593602
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.118323350737949
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2744809112824254
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.95559296
# PT2 -0.43533916 0.00000000
# rPT2 -0.38927843 0.00000000
#
# E+PT2 -193.39093212 0.00000000
# E+rPT2 -193.34487139 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 8.424561020706061E-003
E = -192.955592959360
Variance = 1.68015129327321 +/- 0.000000000000000E+000
PT norm = 0.343981613953346 +/- 0.000000000000000E+000
PT2 = -0.435339161059780 +/- 0.000000000000000E+000
rPT2 = -0.389278432550400 +/- 0.000000000000000E+000
E+PT2 = -193.390932120420 +/- 0.000000000000000E+000
E+rPT2 = -193.344871391911 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.993994243598
Vee = 220.135257795394
Vecp = 0.000000000000000E+000
T = 193.013127511801
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4154 -193.45684119
-0.4332 -193.49561570
-0.4504 -193.50904864
-0.4733 -193.50723545
-0.5021 -193.48069462
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.643116 GB ] [ VIRT MEM : 12.191166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.343561 s ] [ CPU TIME: 1168.908454 s ] <<<<< ..
* Energy of state 1 -192.9885899532652
* S^2 of state 1 0.1410671622986610E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.643219 GB ] [ VIRT MEM : 12.191166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.582954 s ] [ CPU TIME: 1199.220648 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 81
* Number of unique alpha determinants 82
.. >>>>> [ RES MEM : 1.643219 GB ] [ VIRT MEM : 12.191166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.583493 s ] [ CPU TIME: 1199.292908 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9885899532652
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.108344828692549
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3305931633948639
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.98858995
# PT2 -0.40457127 0.00000000
# rPT2 -0.36502292 0.00000000
#
# E+PT2 -193.39316122 0.00000000
# E+rPT2 -193.35361288 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.410671622986610E-002
E = -192.988589953265
Variance = 1.58907061201082 +/- 0.000000000000000E+000
PT norm = 0.329157756543195 +/- 0.000000000000000E+000
PT2 = -0.404571268819387 +/- 0.000000000000000E+000
rPT2 = -0.365022922781745 +/- 0.000000000000000E+000
E+PT2 = -193.393161222085 +/- 0.000000000000000E+000
E+rPT2 = -193.353612876047 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.990006910099
Vee = 220.077249276684
Vecp = 0.000000000000000E+000
T = 193.034151703107
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3893 -193.48516410
-0.4154 -193.47090099
-0.4332 -193.48810811
-0.4504 -193.49788287
-0.4733 -193.49957840
-0.5021 -193.48315579
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.652439 GB ] [ VIRT MEM : 12.404694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.652968 s ] [ CPU TIME: 1324.446249 s ] <<<<< ..
* Energy of state 1 -193.0324634494706
* S^2 of state 1 0.1177317073128868E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.652538 GB ] [ VIRT MEM : 12.404694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.980473 s ] [ CPU TIME: 1358.977963 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 133
* Number of unique alpha determinants 133
.. >>>>> [ RES MEM : 1.652538 GB ] [ VIRT MEM : 12.404694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.981094 s ] [ CPU TIME: 1359.059323 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0324634494706
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
9.511476908549660E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4022756326897804
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.03246345
# PT2 -0.36472316 0.00000000
# rPT2 -0.33304560 0.00000000
#
# E+PT2 -193.39718661 0.00000000
# E+rPT2 -193.36550905 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.177317073128868E-002
E = -193.032463449471
Variance = 1.47624020316464 +/- 0.000000000000000E+000
PT norm = 0.308406823993077 +/- 0.000000000000000E+000
PT2 = -0.364723156137249 +/- 0.000000000000000E+000
rPT2 = -0.333045600728972 +/- 0.000000000000000E+000
E+PT2 = -193.397186605608 +/- 0.000000000000000E+000
E+rPT2 = -193.365509050200 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.013936854715
Vee = 220.024014185775
Vecp = 0.000000000000000E+000
T = 193.067443242427
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3650 -193.48940837
-0.3893 -193.48777861
-0.4154 -193.47965824
-0.4332 -193.48733396
-0.4504 -193.49338930
-0.4733 -193.49537839
-0.5021 -193.48502422
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.670361 GB ] [ VIRT MEM : 12.947277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.690725 s ] [ CPU TIME: 1569.244386 s ] <<<<< ..
* Energy of state 1 -193.0760853770303
* S^2 of state 1 0.1285946003314046E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.670361 GB ] [ VIRT MEM : 12.947277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.947211 s ] [ CPU TIME: 1600.338290 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 193
* Number of unique alpha determinants 193
.. >>>>> [ RES MEM : 1.670361 GB ] [ VIRT MEM : 12.947277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.947992 s ] [ CPU TIME: 1600.440213 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0760853770303
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
8.189872461065900E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4722613543989001
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.07608538
# PT2 -0.32372621 0.00000000
# rPT2 -0.29922044 0.00000000
#
# E+PT2 -193.39981159 0.00000000
# E+rPT2 -193.37530582 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.285946003314046E-002
E = -193.076085377030
Variance = 1.36052013139939 +/- 0.000000000000000E+000
PT norm = 0.286179532130897 +/- 0.000000000000000E+000
PT2 = -0.323726213254636 +/- 0.000000000000000E+000
rPT2 = -0.299220440777518 +/- 0.000000000000000E+000
E+PT2 = -193.399811590285 +/- 0.000000000000000E+000
E+rPT2 = -193.375305817808 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.029832453389
Vee = 219.967236758414
Vecp = 0.000000000000000E+000
T = 193.096494340901
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3330 -193.46196891
-0.3650 -193.47427246
-0.3893 -193.47789205
-0.4154 -193.47582305
-0.4332 -193.48124971
-0.4504 -193.48607338
-0.4733 -193.48855968
=========== ===================
* Number of unique alpha determinants 335
* Number of unique beta determinants 335
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.679638 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.244204 s ] [ CPU TIME: 1888.690860 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.245086 s ] [ CPU TIME: 1888.806915 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.245711 s ] [ CPU TIME: 1888.888340 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.246473 s ] [ CPU TIME: 1888.983894 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.247623 s ] [ CPU TIME: 1889.130420 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.679958 GB ] [ VIRT MEM : 12.962914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.247912 s ] [ CPU TIME: 1889.167002 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) 0.3694862127304077E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.0760853770 0.012859 0.112E-01
1 -193.1179168315 0.016245 0.189E-03
2 -193.1185617339 0.016582 0.138E-04
3 -193.1186070632 0.016333 0.113E-05
4 -193.1186109354 0.016272 0.969E-07
5 -193.1186113019 0.016241 0.606E-08
6 -193.1186113216 0.016236 0.345E-09
7 -193.1186113227 0.016235 0.242E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.680435 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.274649 s ] [ CPU TIME: 1892.575954 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.680435 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.274945 s ] [ CPU TIME: 1892.615286 s ] <<<<< ..
* Energy of state 1 -193.1186113227419
* S^2 of state 1 0.1623487809305450E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.680439 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.450277 s ] [ CPU TIME: 1914.422239 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 45
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.680439 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.457710 s ] [ CPU TIME: 1915.370924 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1186113227419
.. >>>>> [ RES MEM : 1.680439 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.459433 s ] [ CPU TIME: 1915.592121 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 45
.. >>>>> [ RES MEM : 1.680439 GB ] [ VIRT MEM : 12.963970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.466209 s ] [ CPU TIME: 1916.456017 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) 0.3415806442499161E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.406247 0.514E-04 1.253946 0.796E-03 0.070616 0.177E-04 1.4045
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.062416753021934E-002
-------
.. >>>>> [ RES MEM : 1.699173 GB ] [ VIRT MEM : 12.976547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.382645 s ] [ CPU TIME: 2144.757721 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 45
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.699173 GB ] [ VIRT MEM : 12.976547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.390280 s ] [ CPU TIME: 2145.734566 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5359934873077932
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.11861132
# PT2 -0.28758851 0.00005538
# rPT2 -0.26861762 0.00005172
#
# E+PT2 -193.40619984 0.00005538
# E+rPT2 -193.38722894 0.00005172
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.623487809305450E-002
E = -193.118611322742
Variance = 1.25289009962757 +/- 4.584647647536131E-004
PT norm = 0.265752079070361 +/- 1.850035948706651E-005
PT2 = -0.287588514255452 +/- 5.537586303421411E-005
rPT2 = -0.268617618560656 +/- 5.172297124765874E-005
E+PT2 = -193.406199836997 +/- 5.537586303421411E-005
E+rPT2 = -193.387228941303 +/- 5.172297124765874E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.027347716716
Vee = 219.903413451662
Vecp = 0.000000000000000E+000
T = 193.115306965269
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2992 -193.49188468
-0.3330 -193.47700014
-0.3650 -193.47870873
-0.3893 -193.47986836
-0.4154 -193.47810590
-0.4332 -193.48142028
-0.4504 -193.48474345
=========== ===================
* Number of unique alpha determinants 594
* Number of unique beta determinants 594
.. >>>>> [ RES MEM : 1.699398 GB ] [ VIRT MEM : 12.976547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.842676 s ] [ CPU TIME: 2188.791603 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) 0.6847243756055832E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.1186113227 0.016235 0.118E-01
1 -193.1641144516 0.017559 0.224E-03
2 -193.1649205566 0.017448 0.213E-04
3 -193.1649959306 0.017139 0.321E-05
4 -193.1650079521 0.016956 0.529E-06
5 -193.1650101949 0.016869 0.497E-07
6 -193.1650103945 0.016848 0.405E-08
7 -193.1650104095 0.016844 0.254E-09
8 -193.1650104104 0.016844 0.166E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.701324 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.879245 s ] [ CPU TIME: 2193.455728 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.701324 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.879514 s ] [ CPU TIME: 2193.495684 s ] <<<<< ..
* Energy of state 1 -193.1650104103911
* S^2 of state 1 0.1684352336269477E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.701344 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.225882 s ] [ CPU TIME: 2236.713695 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 59
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.701359 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.232508 s ] [ CPU TIME: 2237.560358 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1650104103911
.. >>>>> [ RES MEM : 1.701454 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.236213 s ] [ CPU TIME: 2238.035531 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 59
.. >>>>> [ RES MEM : 1.701454 GB ] [ VIRT MEM : 12.977772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.241763 s ] [ CPU TIME: 2238.743388 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) 0.5871211439371109E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.416028 0.787E-03 1.141143 0.543E-02 0.059644 0.120E-03 2.3413
29 -193.415944 0.717E-04 1.140122 0.592E-03 0.059640 0.100E-04 3.3491
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.963438261229401E-002
-------
.. >>>>> [ RES MEM : 1.749542 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.009082 s ] [ CPU TIME: 2711.476471 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 59
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.749542 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.015217 s ] [ CPU TIME: 2712.268680 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6010199465523437
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.16501041
# PT2 -0.25090542 0.00004961
# rPT2 -0.23678489 0.00004682
#
# E+PT2 -193.41591583 0.00004961
# E+rPT2 -193.40179530 0.00004682
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.684352336269477E-002
E = -193.165010410391
Variance = 1.14001507697005 +/- 3.573417047080147E-004
PT norm = 0.244201520495459 +/- 1.606353900780709E-005
PT2 = -0.250905415418018 +/- 4.961335718828786E-005
rPT2 = -0.236784894426950 +/- 4.682120361739972E-005
E+PT2 = -193.415915825809 +/- 4.961335718828786E-005
E+rPT2 = -193.401795304818 +/- 4.682120361739972E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.019339656872
Vee = 219.828822933947
Vecp = 0.000000000000000E+000
T = 193.135490335490
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2686 -193.51014591
-0.2992 -193.50196213
-0.3330 -193.48985005
-0.3650 -193.48717936
-0.3893 -193.48620015
-0.4154 -193.48386620
-0.4332 -193.48544208
=========== ===================
* Number of unique alpha determinants 1089
* Number of unique beta determinants 1088
.. >>>>> [ RES MEM : 1.754002 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.145547 s ] [ CPU TIME: 2728.861478 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) 0.1303128153085709E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.1650104104 0.016844 0.128E-01
1 -193.2141497047 0.015393 0.230E-03
2 -193.2150363224 0.015474 0.111E-04
3 -193.2150816275 0.015400 0.745E-06
4 -193.2150844774 0.015388 0.777E-07
5 -193.2150847490 0.015382 0.762E-08
6 -193.2150847748 0.015377 0.769E-09
7 -193.2150847780 0.015374 0.107E-09
8 -193.2150847784 0.015374 0.124E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.760338 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.217727 s ] [ CPU TIME: 2738.074822 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.760338 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.218040 s ] [ CPU TIME: 2738.118763 s ] <<<<< ..
* Energy of state 1 -193.2150847784404
* S^2 of state 1 0.1537352339187543E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.760433 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.500724 s ] [ CPU TIME: 2772.349098 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.760433 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.506501 s ] [ CPU TIME: 2773.087521 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.2150847784404
.. >>>>> [ RES MEM : 1.760693 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.509260 s ] [ CPU TIME: 2773.441334 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 72
.. >>>>> [ RES MEM : 1.760693 GB ] [ VIRT MEM : 13.032524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.513553 s ] [ CPU TIME: 2773.989001 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) 0.1078197672963142
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.428049 0.286E-03 1.028461 0.208E-02 0.048165 0.559E-04 4.4567
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.809957987755571E-002
-------
.. >>>>> [ RES MEM : 1.879299 GB ] [ VIRT MEM : 13.149971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.649558 s ] [ CPU TIME: 3428.462404 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 72
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.879299 GB ] [ VIRT MEM : 13.149971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.653901 s ] [ CPU TIME: 3429.019507 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6675419603793873
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.21508478
# PT2 -0.21232659 0.00007031
# rPT2 -0.20258246 0.00006708
#
# E+PT2 -193.42741137 0.00007031
# E+rPT2 -193.41766724 0.00006708
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.537352339187543E-002
E = -193.215084778440
Variance = 1.02247279110442 +/- 5.228143273954678E-004
PT norm = 0.219316164195792 +/- 2.507802674655875E-005
PT2 = -0.212326590683276 +/- 7.030528082123215E-005
rPT2 = -0.202582459491188 +/- 6.707881786332323E-005
E+PT2 = -193.427411369124 +/- 7.030528082123215E-005
E+rPT2 = -193.417667237932 +/- 6.707881786332323E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.004884687635
Vee = 219.747211569384
Vecp = 0.000000000000000E+000
T = 193.152572362768
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2368 -193.51167736
-0.2686 -193.51101932
-0.2992 -193.50645450
-0.3330 -193.49793982
-0.3650 -193.49430214
-0.3893 -193.49239386
-0.4154 -193.48982003
=========== ===================
* Number of unique alpha determinants 2055
* Number of unique beta determinants 2056
.. >>>>> [ RES MEM : 1.880100 GB ] [ VIRT MEM : 13.149971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.881706 s ] [ CPU TIME: 3457.961755 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) 0.2527863159775734E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.2150847784 0.015374 0.123E-01
1 -193.2641408305 0.013799 0.268E-03
2 -193.2651714868 0.014447 0.151E-04
3 -193.2652309736 0.014482 0.125E-05
4 -193.2652358142 0.014458 0.184E-06
5 -193.2652365547 0.014442 0.303E-07
6 -193.2652366722 0.014434 0.457E-08
7 -193.2652366905 0.014431 0.598E-09
8 -193.2652366929 0.014430 0.673E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.889568 GB ] [ VIRT MEM : 13.159760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.987963 s ] [ CPU TIME: 3471.554726 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.886528 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.988849 s ] [ CPU TIME: 3471.675133 s ] <<<<< ..
* Energy of state 1 -193.2652366929156
* S^2 of state 1 0.1442988638250389E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.886620 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.545925 s ] [ CPU TIME: 3539.013265 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 85
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.886620 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.552191 s ] [ CPU TIME: 3539.815295 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -193.2652366929156
.. >>>>> [ RES MEM : 1.888100 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.556145 s ] [ CPU TIME: 3540.320984 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 85
.. >>>>> [ RES MEM : 1.888100 GB ] [ VIRT MEM : 13.154865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.559424 s ] [ CPU TIME: 3540.739880 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10514
* Number of fragmented tasks 274
* Number of threads for PT2 128
* Memory (Gb) 0.2061010032892227
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.440151 0.179E-03 0.903727 0.202E-02 0.037333 0.199E-04 4.5462
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.729796852964407E-002
-------
.. >>>>> [ RES MEM : 2.135109 GB ] [ VIRT MEM : 13.392666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.848077 s ] [ CPU TIME: 4214.161906 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 85
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.135109 GB ] [ VIRT MEM : 13.392666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.851014 s ] [ CPU TIME: 4214.540349 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7306070045502027
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.26523669
# PT2 -0.17476048 0.00010984
# rPT2 -0.16847664 0.00010590
#
# E+PT2 -193.43999717 0.00010984
# E+rPT2 -193.43371333 0.00010590
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.442988638250389E-002
E = -193.265236692916
Variance = 0.903525170314506 +/- 9.516038154907730E-004
PT norm = 0.193126819809275 +/- 3.639676544532232E-005
PT2 = -0.174760477949654 +/- 1.098448460961341E-004
rPT2 = -0.168476641477834 +/- 1.058951713284831E-004
E+PT2 = -193.439997170865 +/- 1.098448460961341E-004
E+rPT2 = -193.433713334393 +/- 1.058951713284831E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.986878047644
Vee = 219.664067133472
Vecp = 0.000000000000000E+000
T = 193.167558244213
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2026 -193.51297818
-0.2368 -193.51239965
-0.2686 -193.51181872
-0.2992 -193.50894047
-0.3330 -193.50297466
-0.3650 -193.49955922
-0.3893 -193.49745089
=========== ===================
* Number of unique alpha determinants 3815
* Number of unique beta determinants 3814
.. >>>>> [ RES MEM : 2.137840 GB ] [ VIRT MEM : 13.392666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.998837 s ] [ CPU TIME: 4233.341458 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) 0.4885476827621460E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.2652366929 0.014430 0.111E-01
1 -193.3100494739 0.010954 0.270E-03
2 -193.3110791110 0.011277 0.147E-04
3 -193.3111389756 0.011259 0.118E-05
4 -193.3111437893 0.011253 0.127E-06
5 -193.3111443095 0.011253 0.166E-07
6 -193.3111443793 0.011253 0.298E-08
7 -193.3111443921 0.011251 0.624E-09
8 -193.3111443947 0.011250 0.112E-09
9 -193.3111443952 0.011250 0.149E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.154705 GB ] [ VIRT MEM : 13.419052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.255373 s ] [ CPU TIME: 4266.173734 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.144672 GB ] [ VIRT MEM : 13.403412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.257196 s ] [ CPU TIME: 4266.411257 s ] <<<<< ..
* Energy of state 1 -193.3111443952077
* S^2 of state 1 0.1124979285403615E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.145077 GB ] [ VIRT MEM : 13.403412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.933946 s ] [ CPU TIME: 4318.695006 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.145077 GB ] [ VIRT MEM : 13.403412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.940222 s ] [ CPU TIME: 4319.500674 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -193.3111443952077
.. >>>>> [ RES MEM : 2.136795 GB ] [ VIRT MEM : 13.396286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.946417 s ] [ CPU TIME: 4320.294596 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 97
.. >>>>> [ RES MEM : 2.133205 GB ] [ VIRT MEM : 13.392666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.948551 s ] [ CPU TIME: 4320.568634 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21142
* Number of fragmented tasks 331
* Number of threads for PT2 128
* Memory (Gb) 0.4025967404246330
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.451935 0.939E-03 0.788982 0.597E-02 0.027881 0.150E-03 6.9208
20 -193.453137 0.169E-03 0.797047 0.134E-02 0.028063 0.274E-04 7.9759
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.806118240382472E-002
-------
.. >>>>> [ RES MEM : 2.487240 GB ] [ VIRT MEM : 13.735336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.949909 s ] [ CPU TIME: 5469.008946 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 97
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.487240 GB ] [ VIRT MEM : 13.735336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.952604 s ] [ CPU TIME: 5469.358386 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7845847216356958
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.31114440
# PT2 -0.14192933 0.00013338
# rPT2 -0.13805533 0.00012974
#
# E+PT2 -193.45307372 0.00013338
# E+rPT2 -193.44919973 0.00012974
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.124979285403615E-002
E = -193.311144395208
Variance = 0.796200690016173 +/- 1.080033211583050E-003
PT norm = 0.167514722946446 +/- 6.469579669144852E-005
PT2 = -0.141929326603322 +/- 1.333802079150271E-004
rPT2 = -0.138055330784361 +/- 1.297395623898141E-004
E+PT2 = -193.453073721811 +/- 1.333802079150271E-004
E+rPT2 = -193.449199725992 +/- 1.297395623898141E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.994618291986
Vee = 219.611581061477
Vecp = 0.000000000000000E+000
T = 193.181876858257
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1685 -193.51947871
-0.2026 -193.51639441
-0.2368 -193.51489052
-0.2686 -193.51389272
-0.2992 -193.51160132
-0.3330 -193.50705818
-0.3650 -193.50399554
=========== ===================
* Number of unique alpha determinants 7401
* Number of unique beta determinants 7399
.. >>>>> [ RES MEM : 2.490116 GB ] [ VIRT MEM : 13.735336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.178002 s ] [ CPU TIME: 5498.071915 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) 0.9636396914720535E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3111443952 0.011250 0.882E-02
1 -193.3479057075 0.007795 0.280E-03
2 -193.3487936195 0.008053 0.467E-04
3 -193.3488649017 0.008017 0.502E-05
4 -193.3488747715 0.008008 0.254E-06
5 -193.3488758032 0.008002 0.316E-07
6 -193.3488759296 0.008000 0.401E-08
7 -193.3488759465 0.007998 0.564E-09
8 -193.3488759490 0.007998 0.111E-09
9 -193.3488759494 0.007997 0.253E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.523933 GB ] [ VIRT MEM : 13.789059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.891009 s ] [ CPU TIME: 5589.333700 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.503845 GB ] [ VIRT MEM : 13.756824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.894024 s ] [ CPU TIME: 5589.724093 s ] <<<<< ..
* Energy of state 1 -193.3488759494471
* S^2 of state 1 0.7997195097908119E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.483990 GB ] [ VIRT MEM : 13.736217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.400101 s ] [ CPU TIME: 5645.260240 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.483990 GB ] [ VIRT MEM : 13.736217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.409933 s ] [ CPU TIME: 5646.517777 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -193.3488759494471
.. >>>>> [ RES MEM : 2.486679 GB ] [ VIRT MEM : 13.739952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.425669 s ] [ CPU TIME: 5648.534325 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.482948 GB ] [ VIRT MEM : 13.736217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.427540 s ] [ CPU TIME: 5648.776122 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 49139
* Number of fragmented tasks 7030
* Number of threads for PT2 128
* Memory (Gb) 0.7955875888466835
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.464914 0.784E-03 0.710887 0.801E-02 0.020886 0.681E-04 8.1027
14 -193.465238 0.256E-03 0.711714 0.182E-02 0.020957 0.439E-04 9.2405
18 -193.465340 0.200E-03 0.712374 0.150E-02 0.020972 0.314E-04 10.2681
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.096351798752903E-002
-------
.. >>>>> [ RES MEM : 3.243240 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.440734 s ] [ CPU TIME: 7050.804290 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.243240 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.442750 s ] [ CPU TIME: 7051.065725 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8258307571433191
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.34887595
# PT2 -0.11639423 0.00020160
# rPT2 -0.11400430 0.00019746
#
# E+PT2 -193.46527018 0.00020160
# E+rPT2 -193.46288025 0.00019746
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 7.997195097908119E-003
E = -193.348875949447
Variance = 0.711771288327307 +/- 1.543674648831322E-003
PT norm = 0.144787837843961 +/- 1.070443065526782E-004
PT2 = -0.116394231705239 +/- 2.016024480811580E-004
rPT2 = -0.114004300501030 +/- 1.974629303880970E-004
E+PT2 = -193.465270181152 +/- 2.016024480811580E-004
E+rPT2 = -193.462880249948 +/- 1.974629303880970E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.041583874328
Vee = 219.588185197024
Vecp = 0.000000000000000E+000
T = 193.214506750814
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1381 -193.52772731
-0.1685 -193.52349543
-0.2026 -193.52011193
-0.2368 -193.51807261
-0.2686 -193.51670304
-0.2992 -193.51459483
-0.3330 -193.51082485
=========== ===================
* Number of unique alpha determinants 13824
* Number of unique beta determinants 13823
.. >>>>> [ RES MEM : 3.249237 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.742814 s ] [ CPU TIME: 7089.394839 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) 0.1874509193003178
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3488759494 0.007997 0.635E-02
1 -193.3769515415 0.005095 0.264E-03
2 -193.3777310107 0.005279 0.484E-04
3 -193.3778056191 0.005289 0.563E-05
4 -193.3778175011 0.005302 0.349E-06
5 -193.3778190002 0.005309 0.488E-07
6 -193.3778192144 0.005313 0.831E-08
7 -193.3778192517 0.005314 0.164E-08
8 -193.3778192590 0.005315 0.333E-09
9 -193.3778192605 0.005316 0.693E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.344040 GB ] [ VIRT MEM : 14.593567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.802746 s ] [ CPU TIME: 7352.584150 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.303871 GB ] [ VIRT MEM : 14.529106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.808378 s ] [ CPU TIME: 7353.306829 s ] <<<<< ..
* Energy of state 1 -193.3778192604541
* S^2 of state 1 0.5315747099364419E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.264080 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.386836 s ] [ CPU TIME: 7407.785443 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.264305 GB ] [ VIRT MEM : 14.486134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.402040 s ] [ CPU TIME: 7409.735014 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -193.3778192604541
.. >>>>> [ RES MEM : 3.279297 GB ] [ VIRT MEM : 14.499657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.419600 s ] [ CPU TIME: 7411.982359 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.279297 GB ] [ VIRT MEM : 14.499657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.421253 s ] [ CPU TIME: 7412.196538 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 103104
* Number of fragmented tasks 9365
* Number of threads for PT2 128
* Memory (Gb) 1.581569106876850
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.474877 0.795E-03 0.640487 0.613E-02 0.015951 0.121E-03 8.2870
5 -193.474770 0.109E-02 0.639522 0.813E-02 0.015935 0.154E-03 10.4964
6 -193.474791 0.933E-03 0.639013 0.689E-02 0.015949 0.134E-03 12.2163
7 -193.474592 0.728E-03 0.636830 0.563E-02 0.015933 0.103E-03 13.2380
8 -193.474604 0.626E-03 0.637580 0.491E-02 0.015923 0.893E-04 14.7440
9 -193.474424 0.553E-03 0.636416 0.438E-02 0.015895 0.778E-04 15.9190
11 -193.474251 0.447E-03 0.634763 0.360E-02 0.015877 0.626E-04 17.0533
12 -193.474586 0.429E-03 0.637263 0.345E-02 0.015923 0.587E-04 18.1434
14 -193.475109 0.424E-03 0.641250 0.339E-02 0.015994 0.585E-04 19.5498
17 -193.475259 0.366E-03 0.642456 0.294E-02 0.016016 0.513E-04 21.0572
19 -193.475253 0.356E-03 0.642800 0.285E-02 0.016008 0.488E-04 22.9865
21 -193.475201 0.336E-03 0.642661 0.264E-02 0.015997 0.469E-04 24.1398
23 -193.475184 0.312E-03 0.642467 0.245E-02 0.015997 0.435E-04 25.3455
25 -193.475224 0.283E-03 0.642765 0.226E-02 0.016002 0.385E-04 27.2059
28 -193.475368 0.286E-03 0.643814 0.227E-02 0.016023 0.396E-04 28.9235
30 -193.475303 0.273E-03 0.643051 0.222E-02 0.016019 0.365E-04 31.2422
33 -193.475214 0.237E-03 0.642233 0.189E-02 0.016010 0.330E-04 32.6714
34 -193.475139 0.246E-03 0.641739 0.198E-02 0.015999 0.329E-04 33.7357
36 -193.475190 0.243E-03 0.642186 0.195E-02 0.016005 0.325E-04 35.2007
39 -193.475164 0.211E-03 0.641883 0.176E-02 0.016003 0.275E-04 36.4420
42 -193.475269 0.191E-03 0.642760 0.156E-02 0.016015 0.251E-04 38.3699
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.601544996694510E-002
-------
.. >>>>> [ RES MEM : 4.626553 GB ] [ VIRT MEM : 15.846531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.818873 s ] [ CPU TIME: 12437.706102 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.626553 GB ] [ VIRT MEM : 15.846531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.821094 s ] [ CPU TIME: 12437.993737 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8558552132674668
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.37781926
# PT2 -0.09745234 0.00018630
# rPT2 -0.09591620 0.00018336
#
# E+PT2 -193.47527160 0.00018630
# E+rPT2 -193.47373546 0.00018336
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 5.315747099364419E-003
E = -193.377819260454
Variance = 0.642791383307501 +/- 1.525502254529561E-003
PT norm = 0.126552163027524 +/- 9.674446761386668E-005
PT2 = -9.745234176478497E-002 +/- 1.862954917492483E-004
rPT2 = -9.591620065221987E-002 +/- 1.833589162008405E-004
E+PT2 = -193.475271602219 +/- 1.862954917492483E-004
E+rPT2 = -193.473735461106 +/- 1.833589162008405E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.054637757324
Vee = 219.551232862338
Vecp = 0.000000000000000E+000
T = 193.235569657489
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1140 -193.53129765
-0.1381 -193.52939201
-0.1685 -193.52602254
-0.2026 -193.52288265
-0.2368 -193.52073400
-0.2686 -193.51921952
-0.2992 -193.51724341
=========== ===================
* Number of unique alpha determinants 25625
* Number of unique beta determinants 25628
.. >>>>> [ RES MEM : 4.590641 GB ] [ VIRT MEM : 15.808346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.056673 s ] [ CPU TIME: 12595.758362 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) 0.3641554303467274
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3778192605 0.005316 0.423E-02
1 -193.3983677715 0.003579 0.257E-03
2 -193.3989733238 0.003663 0.490E-04
3 -193.3990487552 0.003657 0.466E-05
4 -193.3990618666 0.003651 0.448E-06
5 -193.3990639398 0.003652 0.748E-07
6 -193.3990642743 0.003654 0.130E-07
7 -193.3990643338 0.003655 0.221E-08
8 -193.3990643435 0.003655 0.363E-09
9 -193.3990643451 0.003655 0.644E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.692547 GB ] [ VIRT MEM : 15.973194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.448762 s ] [ CPU TIME: 13798.568712 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.533852 GB ] [ VIRT MEM : 15.758339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.466134 s ] [ CPU TIME: 13800.807098 s ] <<<<< ..
* Energy of state 1 -193.3990643451423
* S^2 of state 1 0.3655109891970639E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.531143 GB ] [ VIRT MEM : 15.758339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.623724 s ] [ CPU TIME: 13880.091132 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.532265 GB ] [ VIRT MEM : 15.758339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.665116 s ] [ CPU TIME: 13885.389982 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -193.3990643451423
.. >>>>> [ RES MEM : 4.549221 GB ] [ VIRT MEM : 15.776844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.700600 s ] [ CPU TIME: 13889.932546 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.549370 GB ] [ VIRT MEM : 15.776844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.703400 s ] [ CPU TIME: 13890.290777 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 204060
* Number of fragmented tasks 11526
* Number of threads for PT2 128
* Memory (Gb) 3.153532142937183
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.485488 0.295E-03 0.605361 0.173E-02 0.013143 0.110E-03 18.2989
4 -193.484978 0.592E-03 0.601642 0.453E-02 0.013064 0.110E-03 21.9494
5 -193.484445 0.714E-03 0.597729 0.537E-02 0.012988 0.116E-03 25.4914
6 -193.484120 0.677E-03 0.595390 0.499E-02 0.012942 0.105E-03 29.4290
7 -193.484159 0.592E-03 0.595682 0.445E-02 0.012944 0.882E-04 31.9933
8 -193.484143 0.516E-03 0.595563 0.398E-02 0.012943 0.734E-04 35.5561
9 -193.484296 0.438E-03 0.596897 0.346E-02 0.012960 0.617E-04 38.6718
11 -193.483979 0.427E-03 0.594438 0.337E-02 0.012915 0.584E-04 41.4970
12 -193.484313 0.419E-03 0.596990 0.332E-02 0.012962 0.571E-04 43.2137
13 -193.484311 0.385E-03 0.596928 0.305E-02 0.012963 0.525E-04 44.8891
14 -193.484490 0.391E-03 0.598166 0.312E-02 0.012992 0.539E-04 47.1949
15 -193.484494 0.363E-03 0.598479 0.292E-02 0.012988 0.502E-04 48.6827
17 -193.484634 0.331E-03 0.599623 0.266E-02 0.013005 0.460E-04 50.3229
18 -193.484450 0.363E-03 0.598274 0.285E-02 0.012981 0.500E-04 52.2145
19 -193.484327 0.365E-03 0.597031 0.298E-02 0.012969 0.487E-04 54.6922
20 -193.484252 0.373E-03 0.596198 0.312E-02 0.012963 0.480E-04 57.2441
22 -193.484058 0.374E-03 0.594672 0.307E-02 0.012938 0.485E-04 59.0633
24 -193.483981 0.331E-03 0.594074 0.277E-02 0.012928 0.419E-04 61.2110
25 -193.483879 0.333E-03 0.593255 0.278E-02 0.012915 0.423E-04 62.5273
27 -193.483856 0.327E-03 0.593020 0.274E-02 0.012913 0.413E-04 65.8677
28 -193.483930 0.324E-03 0.593292 0.265E-02 0.012928 0.425E-04 67.7410
29 -193.483913 0.267E-03 0.593062 0.221E-02 0.012928 0.352E-04 69.5341
30 -193.483963 0.262E-03 0.593276 0.215E-02 0.012937 0.353E-04 71.0465
31 -193.483878 0.283E-03 0.592264 0.242E-02 0.012933 0.359E-04 72.3913
32 -193.483938 0.280E-03 0.592824 0.241E-02 0.012939 0.353E-04 73.8742
33 -193.484060 0.298E-03 0.593612 0.247E-02 0.012958 0.392E-04 75.4924
34 -193.483890 0.343E-03 0.592420 0.279E-02 0.012933 0.454E-04 77.2571
36 -193.483988 0.292E-03 0.593178 0.237E-02 0.012946 0.389E-04 79.2254
38 -193.483968 0.272E-03 0.593321 0.229E-02 0.012938 0.356E-04 80.8828
40 -193.483877 0.271E-03 0.592593 0.227E-02 0.012926 0.355E-04 82.4994
41 -193.483868 0.263E-03 0.592487 0.222E-02 0.012925 0.342E-04 83.9635
42 -193.483859 0.256E-03 0.592357 0.217E-02 0.012925 0.334E-04 85.6280
43 -193.483824 0.253E-03 0.591966 0.215E-02 0.012922 0.327E-04 87.3799
45 -193.483802 0.234E-03 0.591821 0.202E-02 0.012919 0.302E-04 89.1557
46 -193.483784 0.229E-03 0.591510 0.200E-02 0.012919 0.296E-04 90.6299
49 -193.483697 0.226E-03 0.590762 0.195E-02 0.012909 0.295E-04 92.5346
50 -193.483748 0.219E-03 0.591029 0.192E-02 0.012918 0.278E-04 93.7675
51 -193.483803 0.221E-03 0.591473 0.194E-02 0.012925 0.282E-04 94.8139
53 -193.483836 0.216E-03 0.591879 0.189E-02 0.012926 0.271E-04 96.2255
54 -193.483838 0.212E-03 0.591849 0.185E-02 0.012927 0.266E-04 97.5345
56 -193.483870 0.206E-03 0.592173 0.180E-02 0.012930 0.259E-04 98.6523
58 -193.483879 0.198E-03 0.592318 0.174E-02 0.012929 0.245E-04 99.8587
60 -193.483885 0.191E-03 0.592364 0.168E-02 0.012930 0.238E-04 101.1832
62 -193.483908 0.191E-03 0.592557 0.166E-02 0.012933 0.242E-04 102.2341
63 -193.483908 0.188E-03 0.592523 0.163E-02 0.012933 0.238E-04 103.6758
67 -193.483870 0.187E-03 0.592075 0.163E-02 0.012931 0.235E-04 105.1244
69 -193.483877 0.185E-03 0.592110 0.160E-02 0.012932 0.232E-04 106.5338
71 -193.483857 0.187E-03 0.591999 0.161E-02 0.012929 0.236E-04 108.0284
74 -193.483823 0.181E-03 0.591733 0.156E-02 0.012924 0.228E-04 109.8814
76 -193.483835 0.177E-03 0.591816 0.153E-02 0.012926 0.223E-04 111.1837
78 -193.483810 0.174E-03 0.591571 0.150E-02 0.012923 0.218E-04 112.8959
80 -193.483808 0.169E-03 0.591677 0.145E-02 0.012921 0.217E-04 114.2602
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.292058517781450E-002
-------
.. >>>>> [ RES MEM : 6.261604 GB ] [ VIRT MEM : 17.516029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.870810 s ] [ CPU TIME: 28707.195764 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.261604 GB ] [ VIRT MEM : 17.516029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.908343 s ] [ CPU TIME: 28712.003439 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8759485264293240
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.39906435
# PT2 -0.08474195 0.00016683
# rPT2 -0.08366100 0.00016470
#
# E+PT2 -193.48380630 0.00016683
# E+rPT2 -193.48272535 0.00016470
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.655109891970639E-003
E = -193.399064345142
Variance = 0.591663988363106 +/- 1.433868695235922E-003
PT norm = 0.113668751984943 +/- 9.436871315984761E-005
PT2 = -8.474195307859241E-002 +/- 1.668273732383504E-004
rPT2 = -8.366100395098226E-002 +/- 1.646993611143409E-004
E+PT2 = -193.483806298221 +/- 1.668273732383504E-004
E+rPT2 = -193.482725349093 +/- 1.646993611143409E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.034754992102
Vee = 219.501269801854
Vecp = 0.000000000000000E+000
T = 193.244404868063
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0959 -193.54409548
-0.1140 -193.53671836
-0.1381 -193.53298452
-0.1685 -193.52923114
-0.2026 -193.52593647
-0.2368 -193.52359801
-0.2686 -193.52192102
=========== ===================
* Number of unique alpha determinants 46345
* Number of unique beta determinants 46350
.. >>>>> [ RES MEM : 4.723839 GB ] [ VIRT MEM : 15.968620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.309103 s ] [ CPU TIME: 29108.156527 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) 0.7024160288274288
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3990643451 0.003655 0.287E-02
1 -193.4146497429 0.002715 0.234E-03
2 -193.4151009963 0.002800 0.389E-04
3 -193.4151700491 0.002818 0.390E-05
4 -193.4151838358 0.002816 0.563E-06
5 -193.4151867197 0.002820 0.119E-06
6 -193.4151872955 0.002823 0.238E-07
7 -193.4151874122 0.002825 0.436E-08
8 -193.4151874322 0.002826 0.758E-09
9 -193.4151874358 0.002826 0.147E-09
10 -193.4151874364 0.002827 0.327E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.560337 GB ] [ VIRT MEM : 15.907085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.727984 s ] [ CPU TIME: 32362.533945 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.228363 GB ] [ VIRT MEM : 15.477386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.759250 s ] [ CPU TIME: 32366.535633 s ] <<<<< ..
* Energy of state 1 -193.4151874364339
* S^2 of state 1 0.2826928651004897E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.177685 GB ] [ VIRT MEM : 15.434673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.566426 s ] [ CPU TIME: 32446.918160 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.164776 GB ] [ VIRT MEM : 15.417770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.696460 s ] [ CPU TIME: 32463.566222 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
* PT2 Energy denominator -193.4151874364339
.. >>>>> [ RES MEM : 4.153008 GB ] [ VIRT MEM : 15.406006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.777850 s ] [ CPU TIME: 32473.983788 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.153015 GB ] [ VIRT MEM : 15.406006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.782875 s ] [ CPU TIME: 32474.625394 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
* Number of tasks 393051
* Number of fragmented tasks 13214
* Number of threads for PT2 128
* Memory (Gb) 6.297458180524409
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.490081 0.946E-03 0.548120 0.677E-02 0.010749 0.134E-03 44.0157
4 -193.490254 0.685E-03 0.547931 0.467E-02 0.010801 0.109E-03 52.8737
5 -193.490048 0.587E-03 0.544989 0.475E-02 0.010795 0.898E-04 60.1769
6 -193.490149 0.483E-03 0.545787 0.392E-02 0.010810 0.736E-04 69.1781
7 -193.490273 0.425E-03 0.544908 0.341E-02 0.010860 0.807E-04 75.5261
8 -193.489901 0.541E-03 0.541905 0.416E-02 0.010812 0.912E-04 83.1163
9 -193.489997 0.485E-03 0.542144 0.369E-02 0.010837 0.828E-04 90.2937
10 -193.489999 0.400E-03 0.542041 0.319E-02 0.010842 0.680E-04 91.4447
11 -193.489848 0.349E-03 0.540029 0.332E-02 0.010835 0.553E-04 94.0967
12 -193.489831 0.332E-03 0.539503 0.317E-02 0.010839 0.503E-04 98.6880
13 -193.489805 0.306E-03 0.539341 0.292E-02 0.010834 0.465E-04 100.9840
14 -193.489609 0.350E-03 0.537855 0.304E-02 0.010807 0.529E-04 105.8958
15 -193.489769 0.364E-03 0.539558 0.331E-02 0.010821 0.512E-04 110.5251
17 -193.489560 0.333E-03 0.537714 0.312E-02 0.010796 0.446E-04 112.9216
18 -193.489716 0.352E-03 0.539184 0.330E-02 0.010813 0.452E-04 118.0390
19 -193.489672 0.335E-03 0.538977 0.312E-02 0.010805 0.434E-04 122.3313
20 -193.489709 0.325E-03 0.539145 0.294E-02 0.010812 0.443E-04 127.3079
21 -193.489823 0.330E-03 0.540198 0.300E-02 0.010824 0.439E-04 129.4926
23 -193.490012 0.358E-03 0.542118 0.330E-02 0.010843 0.456E-04 131.8290
24 -193.490113 0.358E-03 0.542662 0.321E-02 0.010862 0.476E-04 134.3463
25 -193.490192 0.352E-03 0.543313 0.315E-02 0.010872 0.466E-04 136.9147
26 -193.490134 0.323E-03 0.542787 0.290E-02 0.010865 0.434E-04 139.0871
27 -193.490183 0.315E-03 0.543408 0.286E-02 0.010867 0.418E-04 143.2967
28 -193.490169 0.308E-03 0.543275 0.275E-02 0.010866 0.409E-04 147.5978
29 -193.490158 0.297E-03 0.543249 0.265E-02 0.010864 0.395E-04 151.7394
30 -193.490164 0.274E-03 0.543142 0.244E-02 0.010866 0.370E-04 155.8516
31 -193.490122 0.259E-03 0.542724 0.234E-02 0.010862 0.339E-04 158.0062
32 -193.490136 0.251E-03 0.542605 0.227E-02 0.010868 0.333E-04 161.0585
33 -193.490166 0.245E-03 0.543119 0.226E-02 0.010868 0.322E-04 163.6645
34 -193.490112 0.238E-03 0.542837 0.224E-02 0.010858 0.310E-04 167.6556
35 -193.490074 0.235E-03 0.542727 0.218E-02 0.010850 0.312E-04 169.3505
36 -193.490156 0.243E-03 0.543446 0.225E-02 0.010860 0.318E-04 171.5195
37 -193.490237 0.247E-03 0.544253 0.223E-02 0.010868 0.326E-04 173.8078
39 -193.490131 0.248E-03 0.543540 0.219E-02 0.010851 0.334E-04 176.6322
40 -193.490103 0.243E-03 0.543115 0.218E-02 0.010850 0.326E-04 178.6459
41 -193.490092 0.237E-03 0.542981 0.213E-02 0.010850 0.318E-04 182.0903
42 -193.490043 0.213E-03 0.542464 0.203E-02 0.010845 0.271E-04 185.2821
43 -193.490070 0.209E-03 0.542775 0.200E-02 0.010848 0.265E-04 188.3794
44 -193.490058 0.205E-03 0.542638 0.196E-02 0.010847 0.260E-04 190.2004
45 -193.490051 0.210E-03 0.542559 0.200E-02 0.010846 0.256E-04 191.6609
47 -193.490043 0.202E-03 0.542403 0.193E-02 0.010846 0.246E-04 195.4286
48 -193.490075 0.198E-03 0.542648 0.188E-02 0.010850 0.242E-04 196.8831
49 -193.490079 0.194E-03 0.542706 0.184E-02 0.010851 0.237E-04 198.8630
50 -193.490066 0.191E-03 0.542614 0.180E-02 0.010849 0.233E-04 200.4422
51 -193.490118 0.178E-03 0.542943 0.172E-02 0.010857 0.211E-04 202.1719
52 -193.490082 0.178E-03 0.542653 0.171E-02 0.010852 0.213E-04 204.3217
54 -193.490094 0.180E-03 0.542766 0.168E-02 0.010853 0.221E-04 207.5598
55 -193.490126 0.179E-03 0.543055 0.168E-02 0.010856 0.220E-04 209.2381
58 -193.490160 0.177E-03 0.543494 0.164E-02 0.010858 0.218E-04 212.7330
60 -193.490133 0.172E-03 0.543230 0.160E-02 0.010855 0.212E-04 214.4562
61 -193.490118 0.170E-03 0.543181 0.157E-02 0.010853 0.210E-04 215.8714
62 -193.490102 0.162E-03 0.543112 0.153E-02 0.010850 0.195E-04 217.0697
63 -193.490111 0.160E-03 0.543197 0.151E-02 0.010850 0.192E-04 218.7942
65 -193.490136 0.158E-03 0.543589 0.151E-02 0.010851 0.188E-04 220.0590
67 -193.490137 0.154E-03 0.543422 0.148E-02 0.010854 0.184E-04 221.3188
68 -193.490108 0.154E-03 0.543221 0.147E-02 0.010851 0.185E-04 222.3946
69 -193.490132 0.154E-03 0.543437 0.146E-02 0.010854 0.185E-04 223.6350
70 -193.490106 0.154E-03 0.543151 0.147E-02 0.010851 0.184E-04 224.7013
71 -193.490123 0.152E-03 0.543310 0.146E-02 0.010853 0.182E-04 226.2687
73 -193.490123 0.154E-03 0.543406 0.146E-02 0.010852 0.188E-04 229.0272
74 -193.490120 0.152E-03 0.543330 0.144E-02 0.010852 0.186E-04 230.3293
77 -193.490149 0.150E-03 0.543617 0.142E-02 0.010855 0.182E-04 233.2784
78 -193.490141 0.148E-03 0.543503 0.140E-02 0.010854 0.179E-04 234.8025
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.085449246784642E-002
-------
.. >>>>> [ RES MEM : 6.650478 GB ] [ VIRT MEM : 17.873768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.125967 s ] [ CPU TIME: 62532.659795 s ] <<<<< ..
* Number of generators 327679
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.650478 GB ] [ VIRT MEM : 17.873768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.132744 s ] [ CPU TIME: 62533.526946 s ] <<<<< ..
* Number of selectors 327679
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8911200137915624
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41518744
# PT2 -0.07495394 0.00014795
# rPT2 -0.07414909 0.00014636
#
# E+PT2 -193.49014138 0.00014795
# E+rPT2 -193.48933653 0.00014636
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.826928651004897E-003
E = -193.415187436434
Variance = 0.543502789515354 +/- 1.402088451403062E-003
PT norm = 0.104184895583988 +/- 8.601606159239228E-005
PT2 = -7.495394455402045E-002 +/- 1.479479224389265E-004
rPT2 = -7.414909377415128E-002 +/- 1.463592668789890E-004
E+PT2 = -193.490141380988 +/- 1.479479224389265E-004
E+rPT2 = -193.489336530208 +/- 1.463592668789890E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.010144063796
Vee = 219.450740768350
Vecp = 0.000000000000000E+000
T = 193.254199881969
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0837 -193.54087330
-0.0959 -193.54261691
-0.1140 -193.53841590
-0.1381 -193.53499249
-0.1685 -193.53141675
-0.2026 -193.52820822
-0.2368 -193.52584570
=========== ===================
* Number of unique alpha determinants 79729
* Number of unique beta determinants 79738
.. >>>>> [ RES MEM : 3.868366 GB ] [ VIRT MEM : 15.066860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.504617 s ] [ CPU TIME: 63340.299132 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) 1.336651813238859
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4151874364 0.002827 0.211E-02
1 -193.4278506479 0.002383 0.199E-03
2 -193.4282053826 0.002492 0.280E-04
3 -193.4282632246 0.002534 0.329E-05
4 -193.4282767522 0.002548 0.630E-06
5 -193.4282803444 0.002561 0.151E-06
6 -193.4282811423 0.002570 0.325E-07
7 -193.4282813118 0.002574 0.640E-08
8 -193.4282813431 0.002576 0.121E-08
9 -193.4282813489 0.002577 0.272E-09
10 -193.4282813503 0.002578 0.766E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.589977 GB ] [ VIRT MEM : 15.992046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.288466 s ] [ CPU TIME: 70866.795354 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.925880 GB ] [ VIRT MEM : 15.132660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562.367142 s ] [ CPU TIME: 70876.859001 s ] <<<<< ..
* Energy of state 1 -193.4282813502723
* S^2 of state 1 0.2578130037955911E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.898636 GB ] [ VIRT MEM : 15.117764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 566.957731 s ] [ CPU TIME: 71000.501373 s ] <<<<< ..
* Number of generators 655352
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.789349 GB ] [ VIRT MEM : 14.988258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 567.227069 s ] [ CPU TIME: 71034.965181 s ] <<<<< ..
* Number of selectors 655352
* pt2_n_tasks_max 66
* PT2 Energy denominator -193.4282813502723
.. >>>>> [ RES MEM : 3.848141 GB ] [ VIRT MEM : 15.052532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 567.378673 s ] [ CPU TIME: 71054.371300 s ] <<<<< ..
* Number of generators 655352
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.848141 GB ] [ VIRT MEM : 15.052532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 567.387966 s ] [ CPU TIME: 71055.559953 s ] <<<<< ..
* Number of selectors 655352
* pt2_n_tasks_max 66
* Number of tasks 782269
* Number of fragmented tasks 14419
* Number of threads for PT2 128
* Memory (Gb) 12.58537640064955
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.495093 0.416E-03 0.495900 0.949E-03 0.009359 0.114E-03 110.1849
4 -193.494526 0.674E-03 0.491446 0.492E-02 0.009282 0.112E-03 133.1739
5 -193.495050 0.739E-03 0.496356 0.645E-02 0.009345 0.102E-03 151.9996
6 -193.495159 0.603E-03 0.497469 0.527E-02 0.009356 0.835E-04 172.7086
7 -193.495519 0.630E-03 0.500357 0.543E-02 0.009404 0.840E-04 188.4066
8 -193.495750 0.593E-03 0.502380 0.512E-02 0.009430 0.773E-04 208.7684
9 -193.495833 0.516E-03 0.502053 0.448E-02 0.009456 0.702E-04 227.4989
10 -193.496085 0.561E-03 0.504151 0.473E-02 0.009489 0.768E-04 230.6184
11 -193.495962 0.519E-03 0.502674 0.452E-02 0.009483 0.691E-04 236.8421
12 -193.495893 0.493E-03 0.502575 0.431E-02 0.009465 0.650E-04 248.1211
13 -193.496037 0.476E-03 0.504147 0.427E-02 0.009475 0.606E-04 254.9300
14 -193.495986 0.443E-03 0.504229 0.394E-02 0.009461 0.580E-04 268.0592
15 -193.495941 0.415E-03 0.503994 0.367E-02 0.009454 0.544E-04 279.1205
16 -193.496005 0.394E-03 0.504094 0.345E-02 0.009469 0.530E-04 280.7220
17 -193.495725 0.467E-03 0.501578 0.412E-02 0.009437 0.595E-04 286.6723
18 -193.495677 0.443E-03 0.501354 0.389E-02 0.009428 0.568E-04 295.8917
19 -193.495761 0.419E-03 0.502249 0.371E-02 0.009435 0.533E-04 311.2329
20 -193.495920 0.429E-03 0.503402 0.371E-02 0.009457 0.552E-04 326.8016
21 -193.495925 0.408E-03 0.503698 0.354E-02 0.009454 0.526E-04 330.3555
22 -193.495766 0.434E-03 0.502415 0.365E-02 0.009432 0.576E-04 336.0824
23 -193.495837 0.421E-03 0.503440 0.363E-02 0.009434 0.551E-04 341.8308
24 -193.495848 0.403E-03 0.503360 0.348E-02 0.009437 0.528E-04 351.4819
25 -193.495787 0.412E-03 0.502856 0.351E-02 0.009431 0.544E-04 358.1255
26 -193.495803 0.396E-03 0.503161 0.338E-02 0.009431 0.522E-04 361.1954
27 -193.495778 0.382E-03 0.502767 0.328E-02 0.009431 0.502E-04 375.6053
28 -193.495752 0.358E-03 0.502698 0.312E-02 0.009424 0.470E-04 389.1743
29 -193.495621 0.375E-03 0.501504 0.326E-02 0.009409 0.483E-04 400.5378
30 -193.495744 0.362E-03 0.502771 0.323E-02 0.009420 0.456E-04 412.5715
31 -193.495724 0.351E-03 0.502402 0.314E-02 0.009421 0.441E-04 417.1995
32 -193.495717 0.340E-03 0.502230 0.305E-02 0.009421 0.427E-04 428.3223
33 -193.495813 0.314E-03 0.502886 0.287E-02 0.009435 0.389E-04 433.4056
34 -193.495757 0.310E-03 0.502295 0.284E-02 0.009430 0.382E-04 445.4446
35 -193.495777 0.302E-03 0.502536 0.277E-02 0.009431 0.371E-04 451.4037
36 -193.495738 0.307E-03 0.502343 0.285E-02 0.009424 0.370E-04 457.3934
37 -193.495722 0.299E-03 0.502237 0.277E-02 0.009421 0.361E-04 463.0684
38 -193.495718 0.294E-03 0.501965 0.274E-02 0.009425 0.348E-04 467.1238
39 -193.495681 0.289E-03 0.501699 0.268E-02 0.009420 0.343E-04 471.6930
40 -193.495635 0.285E-03 0.501208 0.266E-02 0.009415 0.337E-04 477.9831
41 -193.495723 0.283E-03 0.501925 0.260E-02 0.009427 0.343E-04 486.7458
42 -193.495658 0.284E-03 0.501235 0.263E-02 0.009422 0.339E-04 496.6265
43 -193.495604 0.282E-03 0.500641 0.264E-02 0.009417 0.335E-04 506.9198
44 -193.495498 0.288E-03 0.499775 0.267E-02 0.009403 0.342E-04 509.8913
45 -193.495519 0.283E-03 0.500023 0.262E-02 0.009405 0.336E-04 514.5053
46 -193.495518 0.276E-03 0.499966 0.256E-02 0.009407 0.328E-04 516.9519
47 -193.495537 0.260E-03 0.500158 0.245E-02 0.009409 0.306E-04 526.7701
48 -193.495567 0.257E-03 0.500402 0.241E-02 0.009412 0.302E-04 531.0560
49 -193.495520 0.252E-03 0.499927 0.237E-02 0.009408 0.295E-04 536.5004
50 -193.495560 0.250E-03 0.500319 0.236E-02 0.009412 0.291E-04 543.2662
51 -193.495635 0.256E-03 0.501087 0.243E-02 0.009419 0.295E-04 548.2739
52 -193.495655 0.255E-03 0.501227 0.241E-02 0.009422 0.298E-04 555.0995
53 -193.495676 0.251E-03 0.501532 0.238E-02 0.009422 0.293E-04 559.4640
54 -193.495617 0.254E-03 0.501000 0.240E-02 0.009415 0.296E-04 563.4063
55 -193.495630 0.249E-03 0.501195 0.236E-02 0.009415 0.290E-04 568.9492
56 -193.495605 0.246E-03 0.501100 0.232E-02 0.009410 0.289E-04 571.2420
58 -193.495635 0.233E-03 0.501583 0.222E-02 0.009411 0.271E-04 578.0780
60 -193.495692 0.228E-03 0.502133 0.218E-02 0.009417 0.265E-04 583.5895
61 -193.495756 0.234E-03 0.502831 0.225E-02 0.009423 0.269E-04 589.3424
62 -193.495776 0.231E-03 0.502964 0.222E-02 0.009426 0.266E-04 590.4233
63 -193.495748 0.222E-03 0.502754 0.215E-02 0.009422 0.254E-04 597.5884
65 -193.495753 0.220E-03 0.502782 0.215E-02 0.009423 0.250E-04 600.1093
67 -193.495766 0.220E-03 0.502846 0.215E-02 0.009425 0.249E-04 604.9650
68 -193.495773 0.217E-03 0.502927 0.212E-02 0.009426 0.246E-04 609.3049
69 -193.495745 0.216E-03 0.502580 0.212E-02 0.009424 0.243E-04 613.5711
70 -193.495745 0.213E-03 0.502639 0.209E-02 0.009423 0.239E-04 616.2011
71 -193.495730 0.210E-03 0.502501 0.207E-02 0.009421 0.237E-04 620.6470
72 -193.495712 0.208E-03 0.502424 0.204E-02 0.009418 0.236E-04 622.6705
73 -193.495679 0.197E-03 0.502162 0.197E-02 0.009414 0.220E-04 624.2097
74 -193.495692 0.195E-03 0.502326 0.195E-02 0.009414 0.217E-04 631.4364
75 -193.495717 0.194E-03 0.502579 0.194E-02 0.009417 0.216E-04 634.8829
76 -193.495701 0.192E-03 0.502449 0.192E-02 0.009414 0.214E-04 638.2536
77 -193.495711 0.190E-03 0.502528 0.189E-02 0.009416 0.212E-04 643.8344
78 -193.495721 0.188E-03 0.502655 0.187E-02 0.009416 0.209E-04 648.7723
80 -193.495731 0.190E-03 0.502732 0.189E-02 0.009417 0.210E-04 655.1115
81 -193.495774 0.193E-03 0.503084 0.190E-02 0.009423 0.215E-04 656.2853
82 -193.495781 0.190E-03 0.503116 0.188E-02 0.009424 0.213E-04 661.7805
84 -193.495770 0.186E-03 0.502942 0.183E-02 0.009423 0.208E-04 666.4996
85 -193.495771 0.184E-03 0.503003 0.181E-02 0.009423 0.206E-04 670.1835
86 -193.495765 0.182E-03 0.502935 0.179E-02 0.009423 0.204E-04 674.6614
87 -193.495825 0.189E-03 0.503478 0.186E-02 0.009430 0.213E-04 680.0988
89 -193.495869 0.188E-03 0.503860 0.183E-02 0.009435 0.212E-04 683.4854
90 -193.495895 0.182E-03 0.503994 0.179E-02 0.009440 0.205E-04 686.5109
91 -193.495874 0.181E-03 0.503751 0.179E-02 0.009438 0.203E-04 690.9817
92 -193.495893 0.180E-03 0.503989 0.179E-02 0.009439 0.201E-04 695.1057
93 -193.495876 0.179E-03 0.503890 0.177E-02 0.009437 0.201E-04 697.0135
94 -193.495859 0.178E-03 0.503711 0.176E-02 0.009435 0.199E-04 698.9266
95 -193.495877 0.177E-03 0.503896 0.175E-02 0.009437 0.198E-04 701.4930
96 -193.495844 0.178E-03 0.503616 0.176E-02 0.009432 0.200E-04 703.5490
97 -193.495843 0.176E-03 0.503655 0.174E-02 0.009432 0.198E-04 709.1106
98 -193.495861 0.175E-03 0.503810 0.173E-02 0.009434 0.197E-04 711.0084
100 -193.495889 0.173E-03 0.504071 0.171E-02 0.009437 0.195E-04 715.0087
101 -193.495888 0.175E-03 0.504037 0.171E-02 0.009438 0.197E-04 719.0466
103 -193.495896 0.172E-03 0.504085 0.168E-02 0.009439 0.195E-04 721.3364
104 -193.495888 0.171E-03 0.503979 0.167E-02 0.009438 0.194E-04 727.6200
105 -193.495914 0.171E-03 0.504289 0.168E-02 0.009441 0.193E-04 732.5782
107 -193.495981 0.177E-03 0.504980 0.175E-02 0.009448 0.197E-04 735.0281
109 -193.495994 0.175E-03 0.505131 0.173E-02 0.009448 0.195E-04 740.1133
110 -193.495979 0.174E-03 0.504966 0.172E-02 0.009447 0.193E-04 742.9508
111 -193.495985 0.173E-03 0.505060 0.171E-02 0.009447 0.192E-04 746.2372
112 -193.495983 0.171E-03 0.505002 0.169E-02 0.009448 0.190E-04 748.7066
113 -193.496015 0.172E-03 0.505326 0.170E-02 0.009450 0.189E-04 752.4251
114 -193.496029 0.171E-03 0.505467 0.169E-02 0.009452 0.188E-04 756.6657
115 -193.496036 0.169E-03 0.505586 0.168E-02 0.009452 0.186E-04 759.8470
116 -193.496038 0.168E-03 0.505628 0.166E-02 0.009452 0.184E-04 761.2847
118 -193.496040 0.165E-03 0.505592 0.164E-02 0.009453 0.182E-04 763.7316
119 -193.496058 0.165E-03 0.505779 0.163E-02 0.009454 0.181E-04 765.8740
120 -193.496034 0.165E-03 0.505547 0.164E-02 0.009452 0.181E-04 771.5117
122 -193.496029 0.163E-03 0.505562 0.162E-02 0.009451 0.179E-04 775.6658
123 -193.496024 0.162E-03 0.505445 0.161E-02 0.009451 0.178E-04 781.2504
124 -193.496008 0.161E-03 0.505271 0.160E-02 0.009449 0.177E-04 785.6531
125 -193.496007 0.160E-03 0.505265 0.159E-02 0.009450 0.176E-04 791.6132
126 -193.495982 0.161E-03 0.505111 0.159E-02 0.009445 0.177E-04 795.2859
127 -193.495966 0.160E-03 0.504952 0.158E-02 0.009444 0.176E-04 796.7180
128 -193.495962 0.159E-03 0.504904 0.157E-02 0.009444 0.175E-04 801.8199
129 -193.495964 0.158E-03 0.504893 0.156E-02 0.009444 0.173E-04 803.1828
131 -193.496026 0.164E-03 0.505555 0.163E-02 0.009450 0.178E-04 808.2054
132 -193.496031 0.163E-03 0.505577 0.162E-02 0.009451 0.177E-04 810.0999
134 -193.496012 0.161E-03 0.505320 0.160E-02 0.009450 0.175E-04 814.1460
135 -193.496002 0.160E-03 0.505211 0.159E-02 0.009449 0.173E-04 816.4007
136 -193.495985 0.160E-03 0.505030 0.159E-02 0.009448 0.173E-04 819.7009
137 -193.496028 0.161E-03 0.505350 0.161E-02 0.009453 0.174E-04 824.9226
138 -193.496054 0.162E-03 0.505619 0.162E-02 0.009456 0.175E-04 830.5024
141 -193.496105 0.163E-03 0.506164 0.163E-02 0.009461 0.174E-04 835.1854
142 -193.496108 0.162E-03 0.506200 0.162E-02 0.009461 0.173E-04 839.1674
143 -193.496097 0.161E-03 0.506094 0.161E-02 0.009460 0.172E-04 842.5688
144 -193.496090 0.160E-03 0.506030 0.160E-02 0.009459 0.171E-04 844.2176
145 -193.496096 0.153E-03 0.506055 0.155E-02 0.009460 0.159E-04 847.0078
146 -193.496095 0.152E-03 0.506053 0.154E-02 0.009460 0.158E-04 849.6315
147 -193.496080 0.151E-03 0.505881 0.154E-02 0.009459 0.158E-04 854.0191
148 -193.496084 0.150E-03 0.505904 0.153E-02 0.009459 0.157E-04 856.5194
149 -193.496074 0.150E-03 0.505861 0.152E-02 0.009457 0.157E-04 859.7955
150 -193.496087 0.149E-03 0.505996 0.152E-02 0.009459 0.156E-04 861.1198
151 -193.496081 0.149E-03 0.505952 0.151E-02 0.009458 0.155E-04 863.3584
152 -193.496072 0.148E-03 0.505887 0.150E-02 0.009457 0.155E-04 868.6389
153 -193.496063 0.147E-03 0.505797 0.149E-02 0.009456 0.154E-04 872.3664
154 -193.496065 0.146E-03 0.505818 0.148E-02 0.009456 0.153E-04 877.1042
155 -193.496050 0.146E-03 0.505638 0.148E-02 0.009455 0.153E-04 881.3854
156 -193.496034 0.146E-03 0.505529 0.148E-02 0.009452 0.151E-04 884.7608
157 -193.496038 0.145E-03 0.505591 0.148E-02 0.009453 0.150E-04 886.9844
158 -193.496040 0.144E-03 0.505594 0.147E-02 0.009453 0.149E-04 889.6445
159 -193.496027 0.144E-03 0.505448 0.147E-02 0.009452 0.149E-04 893.2404
160 -193.496030 0.143E-03 0.505487 0.146E-02 0.009452 0.148E-04 897.1010
162 -193.496014 0.142E-03 0.505300 0.144E-02 0.009451 0.146E-04 899.4234
163 -193.496036 0.142E-03 0.505492 0.145E-02 0.009453 0.148E-04 904.3437
165 -193.496022 0.141E-03 0.505397 0.143E-02 0.009451 0.146E-04 907.7047
167 -193.496011 0.139E-03 0.505264 0.142E-02 0.009450 0.145E-04 911.5814
168 -193.496017 0.139E-03 0.505291 0.141E-02 0.009451 0.144E-04 914.0249
169 -193.496011 0.138E-03 0.505218 0.141E-02 0.009451 0.143E-04 916.7099
170 -193.496002 0.137E-03 0.505107 0.140E-02 0.009450 0.143E-04 921.4748
171 -193.496006 0.137E-03 0.505137 0.139E-02 0.009451 0.142E-04 925.2570
172 -193.496003 0.136E-03 0.505134 0.139E-02 0.009450 0.141E-04 928.6834
173 -193.495999 0.135E-03 0.505079 0.138E-02 0.009450 0.140E-04 931.0530
174 -193.495988 0.135E-03 0.504954 0.138E-02 0.009449 0.140E-04 933.1649
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.448905960943938E-003
-------
.. >>>>> [ RES MEM : 4.118126 GB ] [ VIRT MEM : 15.362602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1504.096178 s ] [ CPU TIME: 189708.799898 s ] <<<<< ..
* Number of generators 655352
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.118126 GB ] [ VIRT MEM : 15.362602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1504.114399 s ] [ CPU TIME: 189711.132585 s ] <<<<< ..
* Number of selectors 655352
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9023739648476969
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42828135
# PT2 -0.06770616 0.00013493
# rPT2 -0.06707240 0.00013367
#
# E+PT2 -193.49598751 0.00013493
# E+rPT2 -193.49535375 0.00013367
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.578130037955911E-003
E = -193.428281350272
Variance = 0.504954044704594 +/- 1.377195005711066E-003
PT norm = 9.720548318353207E-002 +/- 7.196303461342407E-005
PT2 = -6.770616303529481E-002 +/- 1.349337356743429E-004
rPT2 = -6.707240221419825E-002 +/- 1.336706938583413E-004
E+PT2 = -193.495987513308 +/- 1.349337356743429E-004
E+rPT2 = -193.495353752486 +/- 1.336706938583413E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.002130572584
Vee = 219.414102818321
Vecp = 0.000000000000000E+000
T = 193.269730426948
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0741 -193.55238458
-0.0837 -193.54592737
-0.0959 -193.54477324
-0.1140 -193.54077023
-0.1381 -193.53723123
-0.1685 -193.53363610
-0.2026 -193.53042366
=========== ===================
* Number of unique alpha determinants 133319
* Number of unique beta determinants 133322
.. >>>>> [ RES MEM : 2.772076 GB ] [ VIRT MEM : 14.277874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1518.985370 s ] [ CPU TIME: 191599.593853 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) 2.535879444330931
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4282813503 0.002578 0.170E-02
1 -193.4393019409 0.002376 0.195E-03
2 -193.4396081141 0.002490 0.232E-04
3 -193.4396614809 0.002540 0.267E-05
4 -193.4396747040 0.002556 0.652E-06
5 -193.4396785641 0.002566 0.169E-06
6 -193.4396794626 0.002573 0.360E-07
7 -193.4396796505 0.002577 0.718E-08
8 -193.4396796860 0.002579 0.147E-08
9 -193.4396796933 0.002580 0.329E-09
10 -193.4396796949 0.002581 0.902E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.393417 GB ] [ VIRT MEM : 16.300369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1667.469018 s ] [ CPU TIME: 210450.672736 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.065258 GB ] [ VIRT MEM : 14.581608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1667.599254 s ] [ CPU TIME: 210467.342543 s ] <<<<< ..
* Energy of state 1 -193.4396796949390
* S^2 of state 1 0.2580719418932458E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.940083 GB ] [ VIRT MEM : 14.463402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1676.020021 s ] [ CPU TIME: 210620.297259 s ] <<<<< ..
* Number of generators 1310699
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.769405 GB ] [ VIRT MEM : 14.259281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1676.513531 s ] [ CPU TIME: 210683.474367 s ] <<<<< ..
* Number of selectors 1310699
* pt2_n_tasks_max 132
* PT2 Energy denominator -193.4396796949390
.. >>>>> [ RES MEM : 2.964966 GB ] [ VIRT MEM : 14.467289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1677.023757 s ] [ CPU TIME: 210748.785651 s ] <<<<< ..
* Number of generators 1310699
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.964966 GB ] [ VIRT MEM : 14.467289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1677.044969 s ] [ CPU TIME: 210751.500222 s ] <<<<< ..
* Number of selectors 1310699
* pt2_n_tasks_max 132
* Number of tasks 1519484
* Number of fragmented tasks 15494
* Number of threads for PT2 128
* Memory (Gb) 25.16121287543326
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.499861 0.104E-02 0.456608 0.117E-01 0.008215 0.102E-03 555.7061
4 -193.500795 0.123E-02 0.464666 0.118E-01 0.008324 0.134E-03 663.8897
5 -193.500798 0.915E-03 0.463723 0.899E-02 0.008338 0.977E-04 757.2378
6 -193.500471 0.812E-03 0.460347 0.811E-02 0.008304 0.851E-04 855.4437
7 -193.500718 0.723E-03 0.464063 0.776E-02 0.008309 0.715E-04 923.2003
8 -193.500591 0.636E-03 0.462669 0.683E-02 0.008298 0.626E-04 1021.9564
9 -193.500202 0.695E-03 0.459508 0.685E-02 0.008246 0.784E-04 1111.0785
10 -193.500645 0.743E-03 0.464826 0.808E-02 0.008280 0.741E-04 1132.9835
11 -193.500749 0.689E-03 0.466089 0.745E-02 0.008285 0.691E-04 1153.6952
12 -193.500797 0.639E-03 0.465976 0.683E-02 0.008300 0.664E-04 1204.3460
13 -193.500562 0.634E-03 0.464309 0.650E-02 0.008268 0.689E-04 1227.8439
14 -193.500518 0.588E-03 0.463500 0.606E-02 0.008269 0.637E-04 1284.3742
15 -193.500373 0.566E-03 0.462047 0.583E-02 0.008255 0.609E-04 1340.8049
16 -193.500141 0.561E-03 0.459942 0.566E-02 0.008228 0.617E-04 1345.5215
17 -193.500112 0.527E-03 0.459629 0.532E-02 0.008226 0.580E-04 1364.7082
18 -193.500015 0.506E-03 0.458666 0.511E-02 0.008216 0.555E-04 1404.5885
19 -193.499920 0.493E-03 0.458201 0.486E-02 0.008198 0.563E-04 1474.6240
20 -193.499820 0.478E-03 0.457207 0.472E-02 0.008188 0.544E-04 1543.9145
21 -193.499793 0.455E-03 0.456862 0.450E-02 0.008186 0.517E-04 1557.7003
22 -193.500008 0.447E-03 0.458564 0.431E-02 0.008214 0.528E-04 1584.2255
23 -193.499930 0.434E-03 0.458074 0.414E-02 0.008202 0.519E-04 1604.8614
24 -193.499804 0.415E-03 0.457125 0.391E-02 0.008184 0.514E-04 1641.0721
25 -193.499928 0.417E-03 0.458645 0.405E-02 0.008193 0.501E-04 1661.0399
26 -193.499920 0.401E-03 0.458589 0.389E-02 0.008193 0.481E-04 1678.1553
27 -193.500001 0.393E-03 0.459021 0.374E-02 0.008207 0.482E-04 1741.7529
28 -193.500173 0.417E-03 0.460542 0.392E-02 0.008228 0.508E-04 1796.6519
29 -193.500274 0.415E-03 0.461446 0.389E-02 0.008239 0.504E-04 1841.4695
30 -193.500424 0.406E-03 0.462771 0.386E-02 0.008256 0.483E-04 1895.5616
31 -193.500361 0.401E-03 0.461866 0.388E-02 0.008254 0.466E-04 1912.8557
32 -193.500324 0.399E-03 0.461364 0.390E-02 0.008252 0.458E-04 1961.3755
33 -193.500373 0.390E-03 0.461680 0.379E-02 0.008260 0.451E-04 1983.4464
34 -193.500381 0.382E-03 0.461790 0.373E-02 0.008261 0.434E-04 2030.9069
35 -193.500432 0.375E-03 0.462335 0.366E-02 0.008266 0.425E-04 2049.2402
36 -193.500464 0.366E-03 0.462517 0.357E-02 0.008271 0.419E-04 2072.0029
37 -193.500519 0.360E-03 0.462855 0.349E-02 0.008279 0.416E-04 2087.8195
38 -193.500502 0.351E-03 0.462597 0.341E-02 0.008279 0.404E-04 2101.1930
39 -193.500543 0.343E-03 0.462964 0.335E-02 0.008283 0.389E-04 2118.9092
40 -193.500546 0.334E-03 0.462947 0.326E-02 0.008284 0.379E-04 2141.0356
41 -193.500503 0.329E-03 0.462494 0.321E-02 0.008280 0.372E-04 2174.5218
42 -193.500370 0.323E-03 0.461120 0.317E-02 0.008267 0.362E-04 2212.4010
43 -193.500415 0.318E-03 0.461724 0.316E-02 0.008270 0.355E-04 2254.3740
44 -193.500450 0.313E-03 0.461981 0.309E-02 0.008275 0.350E-04 2266.1630
45 -193.500433 0.315E-03 0.461811 0.308E-02 0.008273 0.357E-04 2293.0197
46 -193.500422 0.308E-03 0.461624 0.302E-02 0.008273 0.349E-04 2303.6905
47 -193.500461 0.304E-03 0.461888 0.297E-02 0.008279 0.346E-04 2340.3087
48 -193.500559 0.302E-03 0.462699 0.293E-02 0.008291 0.347E-04 2358.7784
49 -193.500538 0.297E-03 0.462326 0.289E-02 0.008292 0.340E-04 2378.3656
50 -193.500541 0.291E-03 0.462251 0.284E-02 0.008293 0.334E-04 2399.6062
51 -193.500445 0.287E-03 0.461388 0.281E-02 0.008282 0.326E-04 2419.2440
52 -193.500398 0.285E-03 0.460843 0.280E-02 0.008278 0.322E-04 2434.0093
53 -193.500428 0.281E-03 0.461096 0.276E-02 0.008282 0.318E-04 2447.0889
54 -193.500427 0.272E-03 0.461035 0.270E-02 0.008283 0.302E-04 2467.0370
55 -193.500377 0.271E-03 0.460547 0.269E-02 0.008277 0.302E-04 2482.3464
56 -193.500435 0.273E-03 0.461129 0.271E-02 0.008283 0.303E-04 2492.3960
57 -193.500409 0.269E-03 0.460976 0.267E-02 0.008279 0.301E-04 2497.8994
58 -193.500460 0.270E-03 0.461506 0.267E-02 0.008284 0.300E-04 2516.4595
59 -193.500434 0.266E-03 0.461205 0.264E-02 0.008282 0.295E-04 2523.1594
60 -193.500431 0.267E-03 0.461084 0.263E-02 0.008283 0.297E-04 2535.6166
61 -193.500445 0.263E-03 0.461308 0.260E-02 0.008283 0.293E-04 2548.9343
62 -193.500481 0.261E-03 0.461586 0.257E-02 0.008288 0.292E-04 2562.3222
63 -193.500516 0.260E-03 0.461847 0.254E-02 0.008293 0.292E-04 2577.7818
64 -193.500494 0.257E-03 0.461693 0.251E-02 0.008290 0.289E-04 2581.1338
65 -193.500464 0.254E-03 0.461381 0.249E-02 0.008287 0.286E-04 2588.1911
67 -193.500460 0.247E-03 0.461278 0.241E-02 0.008287 0.277E-04 2601.3849
68 -193.500523 0.251E-03 0.461886 0.246E-02 0.008294 0.282E-04 2613.0508
69 -193.500486 0.253E-03 0.461652 0.245E-02 0.008288 0.287E-04 2630.2130
70 -193.500505 0.250E-03 0.461798 0.242E-02 0.008291 0.284E-04 2632.3012
71 -193.500540 0.249E-03 0.462074 0.240E-02 0.008296 0.284E-04 2650.0333
72 -193.500556 0.246E-03 0.462254 0.237E-02 0.008297 0.280E-04 2653.6843
73 -193.500594 0.246E-03 0.462678 0.238E-02 0.008300 0.278E-04 2660.3658
74 -193.500589 0.242E-03 0.462615 0.235E-02 0.008300 0.274E-04 2678.4340
75 -193.500617 0.241E-03 0.462875 0.233E-02 0.008303 0.272E-04 2686.7300
76 -193.500609 0.238E-03 0.462784 0.230E-02 0.008302 0.269E-04 2696.6335
77 -193.500582 0.233E-03 0.462427 0.225E-02 0.008301 0.265E-04 2714.1677
78 -193.500623 0.234E-03 0.462871 0.227E-02 0.008305 0.265E-04 2728.9700
79 -193.500649 0.232E-03 0.463031 0.225E-02 0.008309 0.265E-04 2733.8651
80 -193.500649 0.229E-03 0.463054 0.222E-02 0.008309 0.261E-04 2751.7423
81 -193.500682 0.229E-03 0.463526 0.224E-02 0.008310 0.259E-04 2759.2510
82 -193.500708 0.228E-03 0.463712 0.222E-02 0.008314 0.258E-04 2774.9891
83 -193.500696 0.225E-03 0.463539 0.220E-02 0.008314 0.255E-04 2777.7839
84 -193.500704 0.223E-03 0.463557 0.217E-02 0.008315 0.253E-04 2793.4516
85 -193.500668 0.223E-03 0.463167 0.218E-02 0.008312 0.252E-04 2806.6487
86 -193.500685 0.218E-03 0.463323 0.216E-02 0.008314 0.240E-04 2821.2762
87 -193.500684 0.215E-03 0.463311 0.214E-02 0.008314 0.238E-04 2836.7845
88 -193.500669 0.213E-03 0.463244 0.211E-02 0.008311 0.236E-04 2839.3298
89 -193.500733 0.221E-03 0.463839 0.217E-02 0.008318 0.244E-04 2851.7112
90 -193.500735 0.218E-03 0.463773 0.215E-02 0.008320 0.242E-04 2855.0078
91 -193.500753 0.216E-03 0.464058 0.215E-02 0.008320 0.239E-04 2872.0794
92 -193.500757 0.214E-03 0.464110 0.212E-02 0.008320 0.237E-04 2884.2169
93 -193.500766 0.212E-03 0.464181 0.210E-02 0.008321 0.234E-04 2897.3050
94 -193.500789 0.211E-03 0.464420 0.209E-02 0.008324 0.233E-04 2902.4124
95 -193.500764 0.210E-03 0.464182 0.208E-02 0.008321 0.232E-04 2910.2564
96 -193.500785 0.209E-03 0.464368 0.207E-02 0.008323 0.231E-04 2923.7233
97 -193.500756 0.209E-03 0.464080 0.207E-02 0.008320 0.231E-04 2939.3522
98 -193.500782 0.207E-03 0.464300 0.205E-02 0.008323 0.228E-04 2946.3695
100 -193.500794 0.203E-03 0.464402 0.201E-02 0.008325 0.224E-04 2957.6194
101 -193.500776 0.202E-03 0.464293 0.199E-02 0.008322 0.224E-04 2963.7658
103 -193.500726 0.201E-03 0.463793 0.199E-02 0.008317 0.223E-04 2981.5113
104 -193.500696 0.201E-03 0.463513 0.199E-02 0.008314 0.223E-04 2998.3252
105 -193.500712 0.200E-03 0.463675 0.197E-02 0.008315 0.221E-04 3013.6706
106 -193.500708 0.198E-03 0.463651 0.196E-02 0.008314 0.219E-04 3015.6985
107 -193.500705 0.196E-03 0.463598 0.194E-02 0.008314 0.217E-04 3022.2025
108 -193.500678 0.196E-03 0.463357 0.193E-02 0.008311 0.217E-04 3024.0207
109 -193.500652 0.196E-03 0.463199 0.194E-02 0.008307 0.215E-04 3033.3345
110 -193.500648 0.195E-03 0.463220 0.192E-02 0.008305 0.214E-04 3045.6877
111 -193.500656 0.193E-03 0.463278 0.191E-02 0.008307 0.212E-04 3057.8624
112 -193.500647 0.192E-03 0.463196 0.189E-02 0.008305 0.210E-04 3063.7240
113 -193.500630 0.191E-03 0.463021 0.188E-02 0.008304 0.209E-04 3077.6487
114 -193.500626 0.189E-03 0.462983 0.187E-02 0.008303 0.208E-04 3091.7362
115 -193.500617 0.188E-03 0.462894 0.185E-02 0.008302 0.206E-04 3102.5777
116 -193.500610 0.186E-03 0.462853 0.184E-02 0.008301 0.204E-04 3105.6836
117 -193.500585 0.186E-03 0.462619 0.184E-02 0.008298 0.205E-04 3109.0960
118 -193.500573 0.185E-03 0.462549 0.182E-02 0.008297 0.204E-04 3120.4016
119 -193.500585 0.184E-03 0.462662 0.181E-02 0.008298 0.202E-04 3124.2585
120 -193.500586 0.182E-03 0.462674 0.180E-02 0.008298 0.201E-04 3139.8161
121 -193.500598 0.181E-03 0.462751 0.178E-02 0.008300 0.200E-04 3142.4658
122 -193.500585 0.177E-03 0.462671 0.175E-02 0.008298 0.195E-04 3157.5241
123 -193.500607 0.177E-03 0.462890 0.174E-02 0.008301 0.195E-04 3172.5047
124 -193.500615 0.176E-03 0.462950 0.173E-02 0.008302 0.194E-04 3188.4021
125 -193.500619 0.174E-03 0.462991 0.172E-02 0.008302 0.192E-04 3202.3090
126 -193.500612 0.173E-03 0.462945 0.171E-02 0.008301 0.191E-04 3219.8442
127 -193.500606 0.172E-03 0.462899 0.169E-02 0.008300 0.190E-04 3224.0755
128 -193.500607 0.170E-03 0.462938 0.168E-02 0.008300 0.188E-04 3239.2672
129 -193.500612 0.169E-03 0.463037 0.167E-02 0.008300 0.187E-04 3244.9493
131 -193.500627 0.167E-03 0.463195 0.165E-02 0.008301 0.185E-04 3257.9963
132 -193.500628 0.166E-03 0.463165 0.164E-02 0.008302 0.183E-04 3263.1377
134 -193.500634 0.161E-03 0.463066 0.161E-02 0.008305 0.177E-04 3275.6950
135 -193.500621 0.161E-03 0.462940 0.160E-02 0.008303 0.176E-04 3281.5948
136 -193.500638 0.161E-03 0.463094 0.160E-02 0.008306 0.176E-04 3293.4596
137 -193.500640 0.159E-03 0.463137 0.159E-02 0.008306 0.175E-04 3309.0554
138 -193.500641 0.158E-03 0.463141 0.157E-02 0.008306 0.174E-04 3322.4539
139 -193.500669 0.160E-03 0.463406 0.158E-02 0.008309 0.175E-04 3330.0942
140 -193.500676 0.159E-03 0.463471 0.157E-02 0.008310 0.174E-04 3332.4114
141 -193.500683 0.158E-03 0.463524 0.156E-02 0.008311 0.173E-04 3342.9062
142 -193.500688 0.157E-03 0.463538 0.155E-02 0.008312 0.172E-04 3355.4474
143 -193.500701 0.156E-03 0.463691 0.155E-02 0.008312 0.172E-04 3369.7982
144 -193.500721 0.155E-03 0.463854 0.155E-02 0.008315 0.169E-04 3378.3899
145 -193.500713 0.154E-03 0.463779 0.154E-02 0.008314 0.168E-04 3385.1948
146 -193.500741 0.155E-03 0.464082 0.156E-02 0.008317 0.169E-04 3394.0616
147 -193.500723 0.155E-03 0.463883 0.156E-02 0.008315 0.169E-04 3408.0040
148 -193.500732 0.155E-03 0.464013 0.155E-02 0.008316 0.167E-04 3418.5499
149 -193.500745 0.154E-03 0.464119 0.155E-02 0.008317 0.167E-04 3432.0340
151 -193.500763 0.153E-03 0.464259 0.153E-02 0.008320 0.166E-04 3443.4237
152 -193.500744 0.153E-03 0.464080 0.153E-02 0.008318 0.166E-04 3459.3357
153 -193.500722 0.153E-03 0.463864 0.154E-02 0.008315 0.166E-04 3471.9383
154 -193.500715 0.153E-03 0.463763 0.153E-02 0.008315 0.165E-04 3486.9925
155 -193.500701 0.147E-03 0.463631 0.149E-02 0.008314 0.157E-04 3502.9788
156 -193.500699 0.146E-03 0.463604 0.148E-02 0.008314 0.156E-04 3513.0600
157 -193.500723 0.147E-03 0.463868 0.149E-02 0.008316 0.156E-04 3522.8245
158 -193.500761 0.151E-03 0.464258 0.153E-02 0.008319 0.159E-04 3530.4815
159 -193.500751 0.150E-03 0.464165 0.153E-02 0.008318 0.158E-04 3542.7979
160 -193.500739 0.150E-03 0.464018 0.153E-02 0.008318 0.158E-04 3553.8991
161 -193.500753 0.149E-03 0.464197 0.153E-02 0.008319 0.157E-04 3556.7350
162 -193.500778 0.150E-03 0.464489 0.155E-02 0.008321 0.157E-04 3563.1973
163 -193.500772 0.150E-03 0.464420 0.154E-02 0.008320 0.157E-04 3579.2248
165 -193.500768 0.148E-03 0.464374 0.152E-02 0.008320 0.155E-04 3593.3190
167 -193.500720 0.147E-03 0.463987 0.152E-02 0.008314 0.153E-04 3602.4459
168 -193.500714 0.146E-03 0.463926 0.151E-02 0.008313 0.152E-04 3615.1080
169 -193.500716 0.145E-03 0.463934 0.150E-02 0.008314 0.151E-04 3627.3412
170 -193.500716 0.145E-03 0.463946 0.149E-02 0.008314 0.150E-04 3641.2844
171 -193.500716 0.144E-03 0.463953 0.148E-02 0.008314 0.149E-04 3652.8342
172 -193.500718 0.143E-03 0.463967 0.147E-02 0.008314 0.148E-04 3667.0642
173 -193.500741 0.144E-03 0.464205 0.148E-02 0.008316 0.149E-04 3670.8292
174 -193.500735 0.143E-03 0.464162 0.148E-02 0.008315 0.148E-04 3684.3120
175 -193.500758 0.144E-03 0.464376 0.148E-02 0.008318 0.150E-04 3695.7890
176 -193.500748 0.144E-03 0.464273 0.148E-02 0.008317 0.149E-04 3703.2405
177 -193.500693 0.145E-03 0.463813 0.149E-02 0.008310 0.150E-04 3716.4068
179 -193.500658 0.145E-03 0.463461 0.149E-02 0.008306 0.151E-04 3719.4932
180 -193.500653 0.145E-03 0.463402 0.149E-02 0.008306 0.150E-04 3724.2356
181 -193.500638 0.145E-03 0.463245 0.149E-02 0.008304 0.150E-04 3738.8517
182 -193.500625 0.144E-03 0.463118 0.148E-02 0.008303 0.149E-04 3754.0359
184 -193.500626 0.143E-03 0.463116 0.147E-02 0.008303 0.148E-04 3755.8955
185 -193.500620 0.142E-03 0.463052 0.146E-02 0.008302 0.147E-04 3761.7984
186 -193.500616 0.142E-03 0.463029 0.145E-02 0.008302 0.147E-04 3769.6687
187 -193.500611 0.141E-03 0.462979 0.145E-02 0.008301 0.146E-04 3771.8302
188 -193.500587 0.137E-03 0.462801 0.142E-02 0.008298 0.140E-04 3782.2973
189 -193.500579 0.137E-03 0.462697 0.142E-02 0.008297 0.139E-04 3793.8040
190 -193.500575 0.136E-03 0.462622 0.141E-02 0.008297 0.139E-04 3806.9026
191 -193.500570 0.136E-03 0.462596 0.140E-02 0.008296 0.138E-04 3815.7478
192 -193.500582 0.135E-03 0.462686 0.140E-02 0.008298 0.138E-04 3824.1779
193 -193.500580 0.135E-03 0.462670 0.139E-02 0.008298 0.138E-04 3833.6428
194 -193.500566 0.135E-03 0.462523 0.139E-02 0.008296 0.138E-04 3849.1864
195 -193.500578 0.135E-03 0.462667 0.139E-02 0.008297 0.138E-04 3854.1741
196 -193.500590 0.135E-03 0.462809 0.139E-02 0.008298 0.137E-04 3856.7253
197 -193.500580 0.134E-03 0.462722 0.139E-02 0.008297 0.137E-04 3866.0580
198 -193.500578 0.134E-03 0.462682 0.138E-02 0.008297 0.137E-04 3877.6240
199 -193.500575 0.133E-03 0.462666 0.138E-02 0.008296 0.136E-04 3881.0639
201 -193.500594 0.130E-03 0.462791 0.135E-02 0.008299 0.132E-04 3890.8262
202 -193.500597 0.130E-03 0.462833 0.135E-02 0.008299 0.132E-04 3893.9721
203 -193.500593 0.129E-03 0.462773 0.134E-02 0.008299 0.131E-04 3904.8916
204 -193.500597 0.128E-03 0.462811 0.133E-02 0.008300 0.131E-04 3906.9296
205 -193.500594 0.128E-03 0.462791 0.133E-02 0.008299 0.130E-04 3913.2289
206 -193.500596 0.127E-03 0.462790 0.132E-02 0.008300 0.130E-04 3918.7581
207 -193.500591 0.127E-03 0.462752 0.132E-02 0.008299 0.129E-04 3931.4110
208 -193.500587 0.126E-03 0.462714 0.131E-02 0.008299 0.129E-04 3935.1410
209 -193.500577 0.126E-03 0.462621 0.131E-02 0.008297 0.128E-04 3937.6173
210 -193.500587 0.126E-03 0.462721 0.131E-02 0.008298 0.128E-04 3942.8036
211 -193.500598 0.126E-03 0.462825 0.130E-02 0.008300 0.128E-04 3943.9583
212 -193.500597 0.125E-03 0.462807 0.130E-02 0.008300 0.128E-04 3950.8051
213 -193.500597 0.125E-03 0.462820 0.129E-02 0.008300 0.127E-04 3956.8279
214 -193.500593 0.124E-03 0.462769 0.129E-02 0.008299 0.127E-04 3966.5954
215 -193.500596 0.123E-03 0.462770 0.128E-02 0.008300 0.126E-04 3979.0680
216 -193.500565 0.122E-03 0.462533 0.127E-02 0.008296 0.125E-04 3991.2747
217 -193.500555 0.122E-03 0.462441 0.127E-02 0.008295 0.125E-04 3999.0867
218 -193.500548 0.122E-03 0.462351 0.127E-02 0.008294 0.124E-04 4012.3811
219 -193.500553 0.122E-03 0.462413 0.126E-02 0.008295 0.124E-04 4014.3088
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.294634647827311E-003
-------
.. >>>>> [ RES MEM : 4.323502 GB ] [ VIRT MEM : 15.711948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5701.459783 s ] [ CPU TIME: 722946.278234 s ] <<<<< ..
* Number of generators 1310699
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.245552 GB ] [ VIRT MEM : 15.608418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5701.500779 s ] [ CPU TIME: 722951.520576 s ] <<<<< ..
* Number of selectors 1310699
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9127224751596299
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43967969
# PT2 -0.06087348 0.00012157
# rPT2 -0.06037271 0.00012057
#
# E+PT2 -193.50055318 0.00012157
# E+rPT2 -193.50005241 0.00012057
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.580719418932458E-003
E = -193.439679694939
Variance = 0.462413461065139 +/- 1.262977472125011E-003
PT norm = 9.107488483565220E-002 +/- 6.789825897312767E-005
PT2 = -6.087348054218147E-002 +/- 1.215655232061180E-004
rPT2 = -6.037271096205238E-002 +/- 1.205654766263612E-004
E+PT2 = -193.500553175481 +/- 1.215655232061180E-004
E+rPT2 = -193.500052405901 +/- 1.205654766263612E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.001249570194
Vee = 219.383796771178
Vecp = 0.000000000000000E+000
T = 193.287757127034
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0671 -193.54239323
-0.0741 -193.54722945
-0.0837 -193.54553233
-0.0959 -193.54487558
-0.1140 -193.54176864
-0.1381 -193.53857326
-0.1685 -193.53518554
=========== ===================
* Number of unique alpha determinants 218454
* Number of unique beta determinants 218447
.. >>>>> [ RES MEM : 3.517197 GB ] [ VIRT MEM : 15.394650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5739.575726 s ] [ CPU TIME: 727754.767319 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) 4.818669196218252
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4396796949 0.002581 0.147E-02
1 -193.4498231782 0.002488 0.167E-03
2 -193.4500939658 0.002610 0.185E-04
3 -193.4501385976 0.002663 0.231E-05
4 -193.4501500871 0.002681 0.579E-06
5 -193.4501535695 0.002692 0.150E-06
6 -193.4501543959 0.002700 0.325E-07
7 -193.4501545776 0.002705 0.681E-08
8 -193.4501546142 0.002707 0.142E-08
9 -193.4501546219 0.002709 0.341E-09
10 -193.4501546237 0.002710 0.105E-09
11 -193.4501546244 0.002711 0.367E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.456898 GB ] [ VIRT MEM : 18.982941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6148.322847 s ] [ CPU TIME: 779501.018625 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.605289 GB ] [ VIRT MEM : 15.459488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6148.617581 s ] [ CPU TIME: 779518.825967 s ] <<<<< ..
* Energy of state 1 -193.4501546243525
* S^2 of state 1 0.2710775295391370E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.590916 GB ] [ VIRT MEM : 15.459488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6162.960244 s ] [ CPU TIME: 779715.052891 s ] <<<<< ..
* Number of generators 2621414
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.648064 GB ] [ VIRT MEM : 15.506207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6163.740616 s ] [ CPU TIME: 779807.902055 s ] <<<<< ..
* Number of selectors 2621414
* pt2_n_tasks_max 263
* PT2 Energy denominator -193.4501546243525
.. >>>>> [ RES MEM : 4.037045 GB ] [ VIRT MEM : 15.924023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6164.575164 s ] [ CPU TIME: 779914.727902 s ] <<<<< ..
* Number of generators 2621414
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.056660 GB ] [ VIRT MEM : 15.943558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6164.617730 s ] [ CPU TIME: 779920.177797 s ] <<<<< ..
* Number of selectors 2621414
* pt2_n_tasks_max 263
* Number of tasks 2977181
* Number of fragmented tasks 16456
* Number of threads for PT2 128
* Memory (Gb) 41.86585978336633
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.503710 0.235E-02 0.411999 0.222E-01 0.007173 0.257E-03 1638.0588
4 -193.504309 0.172E-02 0.417403 0.161E-01 0.007245 0.192E-03 1970.8253
5 -193.504770 0.140E-02 0.421668 0.130E-01 0.007291 0.154E-03 2252.0250
6 -193.505059 0.117E-02 0.424073 0.108E-01 0.007329 0.131E-03 2543.3848
7 -193.504984 0.979E-03 0.422090 0.924E-02 0.007343 0.111E-03 2752.1083
8 -193.505594 0.106E-02 0.429329 0.110E-01 0.007394 0.110E-03 3030.5360
9 -193.505308 0.968E-03 0.427522 0.979E-02 0.007350 0.105E-03 3290.2326
10 -193.505400 0.865E-03 0.429304 0.891E-02 0.007348 0.914E-04 3342.7988
11 -193.505446 0.765E-03 0.429486 0.793E-02 0.007359 0.810E-04 3420.3263
12 -193.505666 0.743E-03 0.431131 0.746E-02 0.007389 0.818E-04 3586.8281
13 -193.505926 0.744E-03 0.434644 0.787E-02 0.007404 0.774E-04 3654.3818
14 -193.506037 0.697E-03 0.435171 0.729E-02 0.007423 0.741E-04 3830.5172
15 -193.506093 0.651E-03 0.435661 0.680E-02 0.007431 0.693E-04 3986.0853
16 -193.505791 0.676E-03 0.433000 0.688E-02 0.007394 0.736E-04 4005.4324
17 -193.505728 0.637E-03 0.432029 0.654E-02 0.007392 0.691E-04 4060.5762
18 -193.505577 0.619E-03 0.430214 0.643E-02 0.007382 0.660E-04 4172.7410
19 -193.505440 0.591E-03 0.429054 0.616E-02 0.007364 0.624E-04 4366.9345
20 -193.505641 0.596E-03 0.430857 0.612E-02 0.007388 0.638E-04 4566.8473
21 -193.505627 0.567E-03 0.430365 0.584E-02 0.007391 0.607E-04 4594.0970
22 -193.505421 0.572E-03 0.428309 0.584E-02 0.007372 0.608E-04 4675.9937
23 -193.505351 0.551E-03 0.427672 0.562E-02 0.007363 0.587E-04 4741.0111
24 -193.505359 0.527E-03 0.427879 0.538E-02 0.007363 0.561E-04 4838.2596
25 -193.505327 0.508E-03 0.427409 0.520E-02 0.007361 0.535E-04 4885.5348
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27 -193.505311 0.470E-03 0.427466 0.481E-02 0.007356 0.496E-04 5113.6822
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236 -193.505157 0.139E-03 0.425758 0.147E-02 0.007341 0.137E-04 11335.8167
237 -193.505146 0.139E-03 0.425759 0.147E-02 0.007338 0.137E-04 11349.0924
239 -193.505159 0.138E-03 0.425888 0.146E-02 0.007340 0.137E-04 11364.0813
240 -193.505161 0.138E-03 0.425897 0.145E-02 0.007340 0.136E-04 11369.5587
241 -193.505166 0.137E-03 0.425951 0.145E-02 0.007340 0.135E-04 11387.8764
242 -193.505157 0.137E-03 0.425858 0.144E-02 0.007339 0.135E-04 11413.0198
244 -193.505149 0.137E-03 0.425781 0.144E-02 0.007338 0.136E-04 11445.8952
245 -193.505142 0.137E-03 0.425714 0.144E-02 0.007338 0.136E-04 11460.9277
247 -193.505139 0.136E-03 0.425695 0.143E-02 0.007337 0.135E-04 11482.0400
248 -193.505131 0.134E-03 0.425640 0.141E-02 0.007336 0.133E-04 11509.9261
250 -193.505149 0.134E-03 0.425848 0.141E-02 0.007337 0.132E-04 11525.5926
251 -193.505153 0.134E-03 0.425880 0.141E-02 0.007338 0.132E-04 11561.1102
252 -193.505166 0.134E-03 0.426019 0.141E-02 0.007339 0.132E-04 11564.3186
253 -193.505155 0.133E-03 0.425913 0.141E-02 0.007338 0.132E-04 11586.3825
254 -193.505157 0.133E-03 0.425937 0.140E-02 0.007338 0.131E-04 11600.0078
255 -193.505159 0.132E-03 0.425948 0.139E-02 0.007338 0.131E-04 11623.2004
256 -193.505180 0.134E-03 0.426157 0.140E-02 0.007340 0.132E-04 11626.2119
257 -193.505184 0.133E-03 0.426193 0.140E-02 0.007341 0.132E-04 11657.0226
258 -193.505181 0.133E-03 0.426169 0.139E-02 0.007341 0.131E-04 11684.3596
259 -193.505183 0.132E-03 0.426168 0.139E-02 0.007341 0.131E-04 11706.2384
260 -193.505188 0.132E-03 0.426226 0.139E-02 0.007342 0.130E-04 11733.8310
261 -193.505185 0.131E-03 0.426190 0.138E-02 0.007341 0.130E-04 11735.6463
262 -193.505173 0.131E-03 0.426070 0.138E-02 0.007340 0.130E-04 11739.0607
263 -193.505169 0.131E-03 0.426041 0.138E-02 0.007340 0.129E-04 11766.3179
264 -193.505170 0.130E-03 0.426028 0.136E-02 0.007340 0.129E-04 11798.6904
265 -193.505168 0.129E-03 0.426011 0.136E-02 0.007340 0.128E-04 11810.9213
266 -193.505156 0.130E-03 0.425891 0.136E-02 0.007339 0.128E-04 11837.6990
267 -193.505148 0.129E-03 0.425801 0.136E-02 0.007338 0.128E-04 11856.8387
268 -193.505144 0.129E-03 0.425745 0.135E-02 0.007338 0.128E-04 11870.3138
269 -193.505148 0.128E-03 0.425803 0.135E-02 0.007338 0.127E-04 11882.9423
270 -193.505151 0.128E-03 0.425832 0.135E-02 0.007338 0.127E-04 11908.2056
271 -193.505159 0.128E-03 0.425934 0.134E-02 0.007339 0.126E-04 11931.2796
272 -193.505166 0.127E-03 0.425989 0.134E-02 0.007340 0.126E-04 11958.9835
273 -193.505163 0.127E-03 0.425966 0.134E-02 0.007339 0.126E-04 11960.4725
274 -193.505166 0.127E-03 0.425985 0.133E-02 0.007340 0.125E-04 11963.7925
275 -193.505164 0.126E-03 0.425950 0.133E-02 0.007340 0.125E-04 11987.4186
276 -193.505173 0.126E-03 0.426017 0.132E-02 0.007341 0.125E-04 12011.0323
277 -193.505187 0.125E-03 0.426153 0.131E-02 0.007343 0.124E-04 12033.7582
278 -193.505178 0.125E-03 0.426064 0.131E-02 0.007342 0.124E-04 12040.4852
279 -193.505185 0.125E-03 0.426130 0.131E-02 0.007342 0.124E-04 12055.8044
280 -193.505189 0.124E-03 0.426157 0.131E-02 0.007343 0.124E-04 12068.5099
281 -193.505179 0.124E-03 0.426051 0.131E-02 0.007342 0.123E-04 12085.8760
282 -193.505177 0.124E-03 0.426020 0.130E-02 0.007342 0.123E-04 12092.3039
283 -193.505181 0.123E-03 0.426049 0.130E-02 0.007342 0.123E-04 12096.1856
284 -193.505171 0.123E-03 0.425937 0.130E-02 0.007341 0.122E-04 12124.6696
285 -193.505182 0.124E-03 0.426051 0.130E-02 0.007343 0.123E-04 12133.1502
286 -193.505183 0.123E-03 0.426049 0.129E-02 0.007343 0.122E-04 12139.9139
287 -193.505171 0.123E-03 0.425939 0.129E-02 0.007342 0.122E-04 12160.2309
288 -193.505180 0.123E-03 0.426026 0.129E-02 0.007342 0.122E-04 12180.3616
289 -193.505175 0.123E-03 0.425974 0.129E-02 0.007342 0.122E-04 12194.2170
290 -193.505165 0.123E-03 0.425857 0.129E-02 0.007341 0.122E-04 12215.8972
291 -193.505159 0.122E-03 0.425809 0.129E-02 0.007340 0.121E-04 12219.5826
292 -193.505158 0.122E-03 0.425811 0.128E-02 0.007340 0.121E-04 12239.2212
293 -193.505176 0.123E-03 0.425983 0.129E-02 0.007342 0.122E-04 12265.8576
294 -193.505174 0.122E-03 0.425956 0.128E-02 0.007342 0.122E-04 12292.3498
296 -193.505165 0.121E-03 0.425890 0.127E-02 0.007341 0.120E-04 12306.6444
297 -193.505165 0.121E-03 0.425884 0.127E-02 0.007341 0.120E-04 12331.6493
298 -193.505161 0.120E-03 0.425839 0.126E-02 0.007340 0.119E-04 12348.5990
299 -193.505158 0.120E-03 0.425809 0.126E-02 0.007340 0.119E-04 12372.7997
300 -193.505156 0.120E-03 0.425797 0.126E-02 0.007340 0.118E-04 12383.7901
301 -193.505154 0.119E-03 0.425764 0.125E-02 0.007340 0.118E-04 12386.7286
302 -193.505150 0.119E-03 0.425730 0.125E-02 0.007339 0.118E-04 12408.7514
303 -193.505147 0.119E-03 0.425698 0.125E-02 0.007339 0.117E-04 12415.6462
304 -193.505149 0.118E-03 0.425714 0.124E-02 0.007339 0.117E-04 12424.4341
305 -193.505147 0.118E-03 0.425683 0.124E-02 0.007339 0.117E-04 12433.7031
306 -193.505141 0.118E-03 0.425621 0.124E-02 0.007338 0.116E-04 12457.3055
307 -193.505141 0.117E-03 0.425616 0.123E-02 0.007338 0.116E-04 12483.9005
308 -193.505140 0.117E-03 0.425623 0.123E-02 0.007338 0.116E-04 12499.8391
309 -193.505141 0.116E-03 0.425637 0.122E-02 0.007338 0.115E-04 12506.0447
310 -193.505134 0.116E-03 0.425565 0.122E-02 0.007337 0.115E-04 12534.9391
311 -193.505142 0.116E-03 0.425657 0.122E-02 0.007338 0.115E-04 12550.4606
312 -193.505139 0.116E-03 0.425628 0.122E-02 0.007338 0.115E-04 12574.3699
313 -193.505146 0.116E-03 0.425706 0.122E-02 0.007338 0.115E-04 12587.7760
314 -193.505140 0.114E-03 0.425637 0.120E-02 0.007338 0.113E-04 12601.0238
316 -193.505143 0.114E-03 0.425664 0.120E-02 0.007338 0.113E-04 12626.7683
317 -193.505141 0.114E-03 0.425639 0.119E-02 0.007338 0.112E-04 12653.1965
319 -193.505140 0.113E-03 0.425630 0.119E-02 0.007338 0.112E-04 12666.9820
320 -193.505140 0.113E-03 0.425624 0.118E-02 0.007338 0.111E-04 12688.4423
322 -193.505147 0.112E-03 0.425719 0.118E-02 0.007339 0.111E-04 12716.6588
323 -193.505135 0.112E-03 0.425589 0.118E-02 0.007338 0.111E-04 12721.6842
324 -193.505133 0.112E-03 0.425566 0.118E-02 0.007337 0.111E-04 12729.7738
325 -193.505135 0.112E-03 0.425576 0.118E-02 0.007338 0.110E-04 12750.9754
327 -193.505141 0.111E-03 0.425609 0.117E-02 0.007339 0.110E-04 12761.0551
328 -193.505137 0.111E-03 0.425562 0.117E-02 0.007338 0.110E-04 12786.9720
329 -193.505140 0.111E-03 0.425609 0.116E-02 0.007339 0.109E-04 12808.1849
330 -193.505138 0.110E-03 0.425588 0.116E-02 0.007338 0.109E-04 12816.3349
331 -193.505132 0.110E-03 0.425520 0.116E-02 0.007338 0.109E-04 12840.3478
332 -193.505122 0.110E-03 0.425414 0.116E-02 0.007337 0.109E-04 12846.9656
333 -193.505126 0.110E-03 0.425448 0.116E-02 0.007337 0.109E-04 12854.2056
334 -193.505131 0.110E-03 0.425503 0.116E-02 0.007338 0.108E-04 12858.9427
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.337788315014675E-003
-------
.. >>>>> [ RES MEM : 5.396095 GB ] [ VIRT MEM : 16.831604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19036.598566 s ] [ CPU TIME: 2422621.037067 s ] <<<<< ..
* Number of generators 2621414
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.396919 GB ] [ VIRT MEM : 16.831604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19036.654975 s ] [ CPU TIME: 2422628.257583 s ] <<<<< ..
* Number of selectors 2621414
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9216323823470228
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.45015462
# PT2 -0.05497653 0.00010974
# rPT2 -0.05457606 0.00010894
#
# E+PT2 -193.50513116 0.00010974
# E+rPT2 -193.50473069 0.00010894
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.710775295391370E-003
E = -193.450154624353
Variance = 0.425503208271399 +/- 1.155327766360775E-003
PT norm = 8.566089139750224E-002 +/- 6.323775685979466E-005
PT2 = -5.497653091172420E-002 +/- 1.097421003491000E-004
rPT2 = -5.457606331207336E-002 +/- 1.089427018643537E-004
E+PT2 = -193.505131155264 +/- 1.097421003491000E-004
E+rPT2 = -193.504730687665 +/- 1.089427018643537E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.006261296263
Vee = 219.358459420991
Vecp = 0.000000000000000E+000
T = 193.307631273876
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0604 -193.54877722
-0.0671 -193.54549690
-0.0741 -193.54719849
-0.0837 -193.54605315
-0.0959 -193.54538908
-0.1140 -193.54275644
-0.1381 -193.53980779
=========== ===================
* Number of unique alpha determinants 355142
* Number of unique beta determinants 355183
.. >>>>> [ RES MEM : 5.424873 GB ] [ VIRT MEM : 17.608967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19145.890284 s ] [ CPU TIME: 2436199.263625 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) 9.208225697278976
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4501546243 0.002711 0.135E-02
1 -193.4597732653 0.002599 0.171E-03
2 -193.4600294957 0.002716 0.166E-04
3 -193.4600709517 0.002763 0.172E-05
4 -193.4600804088 0.002771 0.497E-06
5 -193.4600835526 0.002772 0.152E-06
6 -193.4600844329 0.002775 0.368E-07
7 -193.4600846379 0.002777 0.804E-08
8 -193.4600846790 0.002778 0.168E-08
9 -193.4600846874 0.002779 0.360E-09
10 -193.4600846892 0.002780 0.893E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.881302 GB ] [ VIRT MEM : 24.663574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20265.207034 s ] [ CPU TIME: 2575990.399527 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.412506 GB ] [ VIRT MEM : 17.616684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20265.669948 s ] [ CPU TIME: 2576006.262971 s ] <<<<< ..
* Energy of state 1 -193.4600846891911
* S^2 of state 1 0.2779903660611777E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.987766 GB ] [ VIRT MEM : 17.165474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20293.359360 s ] [ CPU TIME: 2576307.806682 s ] <<<<< ..
* Number of generators 5242848
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.855633 GB ] [ VIRT MEM : 16.474072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20294.922100 s ] [ CPU TIME: 2576444.184022 s ] <<<<< ..
* Number of selectors 5242848
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.4600846891911
.. >>>>> [ RES MEM : 5.613026 GB ] [ VIRT MEM : 17.266884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20296.867879 s ] [ CPU TIME: 2576686.837575 s ] <<<<< ..
* Number of generators 5242848
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.651867 GB ] [ VIRT MEM : 17.305950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20296.940657 s ] [ CPU TIME: 2576689.770995 s ] <<<<< ..
* Number of selectors 5242848
* pt2_n_tasks_max 525
* Number of tasks 5833973
* Number of fragmented tasks 17490
* Number of threads for PT2 128
* Memory (Gb) 42.16907463580370
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.508382 0.162E-02 0.374893 0.140E-01 0.006408 0.209E-03 4022.5925
4 -193.507463 0.146E-02 0.367779 0.120E-01 0.006289 0.189E-03 4869.5096
5 -193.508733 0.175E-02 0.379927 0.159E-01 0.006426 0.205E-03 5590.0186
6 -193.508584 0.141E-02 0.378451 0.128E-01 0.006409 0.165E-03 6321.7483
7 -193.508582 0.118E-02 0.378613 0.108E-01 0.006406 0.137E-03 6691.7489
8 -193.508114 0.112E-02 0.374624 0.101E-01 0.006347 0.132E-03 7410.8533
9 -193.508411 0.105E-02 0.377181 0.942E-02 0.006384 0.125E-03 8126.7656
10 -193.508412 0.938E-03 0.376503 0.844E-02 0.006393 0.112E-03 8288.4323
11 -193.508372 0.847E-03 0.376292 0.761E-02 0.006388 0.101E-03 8429.5650
12 -193.508237 0.783E-03 0.375470 0.698E-02 0.006368 0.939E-04 8816.3543
13 -193.508423 0.747E-03 0.377431 0.675E-02 0.006384 0.879E-04 8966.5996
14 -193.508431 0.690E-03 0.377935 0.626E-02 0.006377 0.815E-04 9387.0935
15 -193.508345 0.647E-03 0.377827 0.582E-02 0.006362 0.774E-04 9765.0412
16 -193.508288 0.607E-03 0.376762 0.552E-02 0.006363 0.725E-04 9816.8057
17 -193.508302 0.570E-03 0.377198 0.520E-02 0.006360 0.681E-04 9940.3317
18 -193.508277 0.537E-03 0.376969 0.491E-02 0.006357 0.643E-04 10182.6805
19 -193.508453 0.548E-03 0.378629 0.504E-02 0.006375 0.640E-04 10749.2298
20 -193.508502 0.522E-03 0.379259 0.482E-02 0.006377 0.607E-04 11263.2293
21 -193.508432 0.501E-03 0.378736 0.461E-02 0.006368 0.585E-04 11342.7220
22 -193.508496 0.485E-03 0.379499 0.450E-02 0.006374 0.564E-04 11518.0892
23 -193.508411 0.471E-03 0.378862 0.434E-02 0.006362 0.552E-04 11697.5094
24 -193.508296 0.451E-03 0.377716 0.423E-02 0.006350 0.519E-04 12000.2671
25 -193.508225 0.439E-03 0.377041 0.411E-02 0.006342 0.504E-04 12136.3809
26 -193.508204 0.422E-03 0.376914 0.395E-02 0.006339 0.485E-04 12249.2250
27 -193.508169 0.407E-03 0.376490 0.382E-02 0.006336 0.468E-04 12733.0665
28 -193.508186 0.394E-03 0.376609 0.370E-02 0.006338 0.452E-04 13069.8606
29 -193.508330 0.407E-03 0.378091 0.387E-02 0.006352 0.458E-04 13474.8775
30 -193.508356 0.391E-03 0.378224 0.370E-02 0.006356 0.442E-04 13883.6996
31 -193.508425 0.384E-03 0.378766 0.362E-02 0.006364 0.436E-04 14010.6722
32 -193.508463 0.376E-03 0.379246 0.354E-02 0.006366 0.426E-04 14277.4994
33 -193.508423 0.367E-03 0.378782 0.347E-02 0.006363 0.414E-04 14406.9178
34 -193.508421 0.356E-03 0.378752 0.336E-02 0.006362 0.402E-04 14772.3012
35 -193.508431 0.346E-03 0.378905 0.326E-02 0.006361 0.391E-04 14933.2111
36 -193.508328 0.357E-03 0.377937 0.337E-02 0.006350 0.403E-04 15124.8084
37 -193.508329 0.348E-03 0.378172 0.328E-02 0.006348 0.392E-04 15229.1407
38 -193.508331 0.338E-03 0.378194 0.320E-02 0.006349 0.382E-04 15323.5719
39 -193.508319 0.334E-03 0.377928 0.319E-02 0.006350 0.375E-04 15460.8224
40 -193.508320 0.326E-03 0.377956 0.311E-02 0.006350 0.365E-04 15639.1627
41 -193.508471 0.352E-03 0.379369 0.335E-02 0.006368 0.398E-04 15926.7740
42 -193.508535 0.349E-03 0.380043 0.334E-02 0.006374 0.393E-04 16203.6483
43 -193.508498 0.342E-03 0.379804 0.326E-02 0.006369 0.387E-04 16489.9312
44 -193.508469 0.335E-03 0.379417 0.321E-02 0.006367 0.378E-04 16593.2120
45 -193.508533 0.334E-03 0.379940 0.318E-02 0.006376 0.380E-04 16720.3914
46 -193.508540 0.320E-03 0.379946 0.306E-02 0.006377 0.362E-04 16792.0756
47 -193.508541 0.310E-03 0.379935 0.300E-02 0.006378 0.347E-04 17019.4958
48 -193.508625 0.315E-03 0.380883 0.308E-02 0.006386 0.348E-04 17166.3310
49 -193.508698 0.317E-03 0.381572 0.310E-02 0.006394 0.350E-04 17338.0694
50 -193.508794 0.321E-03 0.382659 0.316E-02 0.006402 0.351E-04 17497.1730
51 -193.508813 0.315E-03 0.382942 0.311E-02 0.006402 0.344E-04 17649.8890
52 -193.508834 0.310E-03 0.383110 0.306E-02 0.006405 0.338E-04 17803.0171
53 -193.508822 0.304E-03 0.382991 0.300E-02 0.006404 0.332E-04 17885.9424
54 -193.508798 0.292E-03 0.382631 0.291E-02 0.006403 0.316E-04 18028.0666
55 -193.508827 0.288E-03 0.382952 0.287E-02 0.006406 0.311E-04 18153.9606
56 -193.508853 0.284E-03 0.383176 0.283E-02 0.006409 0.308E-04 18232.7354
57 -193.508821 0.281E-03 0.382843 0.280E-02 0.006406 0.304E-04 18275.1214
58 -193.508950 0.305E-03 0.384047 0.300E-02 0.006420 0.330E-04 18405.1290
59 -193.508990 0.306E-03 0.384549 0.303E-02 0.006423 0.331E-04 18454.3294
60 -193.508955 0.303E-03 0.384192 0.300E-02 0.006420 0.327E-04 18517.9283
61 -193.508964 0.298E-03 0.384246 0.295E-02 0.006421 0.322E-04 18617.2418
62 -193.508994 0.295E-03 0.384602 0.292E-02 0.006423 0.318E-04 18687.8562
63 -193.508971 0.291E-03 0.384375 0.288E-02 0.006421 0.313E-04 18800.8564
64 -193.508971 0.286E-03 0.384485 0.284E-02 0.006419 0.309E-04 18816.9164
65 -193.508952 0.283E-03 0.384389 0.280E-02 0.006416 0.306E-04 18871.0704
67 -193.508947 0.274E-03 0.384394 0.271E-02 0.006415 0.297E-04 18947.6808
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69 -193.508929 0.265E-03 0.384028 0.264E-02 0.006415 0.286E-04 19130.7334
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486 -193.509507 0.106E-03 0.389609 0.111E-02 0.006476 0.106E-04 37417.6282
487 -193.509518 0.107E-03 0.389732 0.111E-02 0.006477 0.107E-04 37468.5768
488 -193.509518 0.107E-03 0.389742 0.111E-02 0.006477 0.106E-04 37480.3621
489 -193.509524 0.106E-03 0.389812 0.111E-02 0.006478 0.106E-04 37532.1810
490 -193.509532 0.107E-03 0.389877 0.111E-02 0.006479 0.107E-04 37575.4564
491 -193.509529 0.106E-03 0.389854 0.111E-02 0.006478 0.106E-04 37603.6620
492 -193.509529 0.106E-03 0.389853 0.110E-02 0.006478 0.106E-04 37638.5815
493 -193.509535 0.106E-03 0.389907 0.110E-02 0.006479 0.106E-04 37678.1445
494 -193.509533 0.106E-03 0.389885 0.110E-02 0.006479 0.106E-04 37712.7680
495 -193.509531 0.106E-03 0.389867 0.110E-02 0.006479 0.106E-04 37740.0592
496 -193.509535 0.106E-03 0.389914 0.110E-02 0.006479 0.106E-04 37775.3216
497 -193.509543 0.106E-03 0.390004 0.110E-02 0.006480 0.106E-04 37829.0020
498 -193.509541 0.105E-03 0.389986 0.110E-02 0.006480 0.105E-04 37835.0007
499 -193.509535 0.105E-03 0.389943 0.109E-02 0.006478 0.105E-04 37838.2415
500 -193.509531 0.105E-03 0.389899 0.109E-02 0.006478 0.105E-04 37843.4515
501 -193.509536 0.105E-03 0.389933 0.109E-02 0.006479 0.105E-04 37854.5014
502 -193.509543 0.105E-03 0.389993 0.108E-02 0.006480 0.105E-04 37856.7636
503 -193.509540 0.104E-03 0.389967 0.108E-02 0.006479 0.105E-04 37866.8683
504 -193.509543 0.104E-03 0.389998 0.108E-02 0.006480 0.104E-04 37892.0023
505 -193.509543 0.104E-03 0.389992 0.108E-02 0.006480 0.104E-04 37906.9650
506 -193.509546 0.104E-03 0.390040 0.108E-02 0.006480 0.104E-04 37914.4091
507 -193.509546 0.104E-03 0.390031 0.108E-02 0.006480 0.104E-04 37957.3263
509 -193.509542 0.103E-03 0.389996 0.107E-02 0.006479 0.103E-04 37962.4715
510 -193.509546 0.103E-03 0.390057 0.107E-02 0.006480 0.103E-04 37983.9406
511 -193.509548 0.103E-03 0.390063 0.107E-02 0.006480 0.103E-04 38012.6629
512 -193.509549 0.103E-03 0.390081 0.107E-02 0.006480 0.103E-04 38021.1897
513 -193.509544 0.103E-03 0.390039 0.107E-02 0.006479 0.103E-04 38043.7244
514 -193.509552 0.103E-03 0.390111 0.107E-02 0.006480 0.103E-04 38067.0189
515 -193.509550 0.103E-03 0.390090 0.107E-02 0.006480 0.103E-04 38073.0520
516 -193.509550 0.102E-03 0.390096 0.106E-02 0.006480 0.103E-04 38094.1286
518 -193.509543 0.102E-03 0.390034 0.106E-02 0.006479 0.102E-04 38123.3926
519 -193.509541 0.102E-03 0.390014 0.106E-02 0.006479 0.102E-04 38150.3338
520 -193.509540 0.102E-03 0.389998 0.106E-02 0.006479 0.102E-04 38180.3329
521 -193.509535 0.102E-03 0.389952 0.106E-02 0.006478 0.102E-04 38198.0117
522 -193.509537 0.102E-03 0.389972 0.105E-02 0.006479 0.102E-04 38210.5710
523 -193.509534 0.101E-03 0.389942 0.105E-02 0.006478 0.102E-04 38223.6024
524 -193.509538 0.101E-03 0.389976 0.105E-02 0.006479 0.101E-04 38226.4682
525 -193.509529 0.102E-03 0.389882 0.105E-02 0.006478 0.102E-04 38262.4903
526 -193.509523 0.102E-03 0.389815 0.105E-02 0.006477 0.102E-04 38287.8056
527 -193.509520 0.101E-03 0.389785 0.105E-02 0.006477 0.102E-04 38302.9505
528 -193.509514 0.101E-03 0.389717 0.105E-02 0.006476 0.101E-04 38327.0682
530 -193.509506 0.101E-03 0.389646 0.105E-02 0.006476 0.101E-04 38361.6824
531 -193.509513 0.101E-03 0.389720 0.105E-02 0.006476 0.101E-04 38411.4679
532 -193.509528 0.102E-03 0.389896 0.106E-02 0.006478 0.102E-04 38443.9157
533 -193.509525 0.102E-03 0.389871 0.106E-02 0.006477 0.102E-04 38455.5045
534 -193.509528 0.102E-03 0.389906 0.106E-02 0.006478 0.102E-04 38507.2134
535 -193.509525 0.102E-03 0.389882 0.106E-02 0.006477 0.101E-04 38536.1792
536 -193.509522 0.102E-03 0.389857 0.106E-02 0.006477 0.101E-04 38544.8918
537 -193.509513 0.992E-04 0.389751 0.103E-02 0.006476 0.991E-05 38552.1266
538 -193.509512 0.990E-04 0.389740 0.103E-02 0.006476 0.989E-05 38560.8976
539 -193.509515 0.989E-04 0.389778 0.103E-02 0.006476 0.987E-05 38618.8834
541 -193.509520 0.986E-04 0.389846 0.103E-02 0.006477 0.984E-05 38642.5494
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.476548098488961E-003
-------
.. >>>>> [ RES MEM : 7.861362 GB ] [ VIRT MEM : 19.711559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58972.951128 s ] [ CPU TIME: 7506200.118719 s ] <<<<< ..
* Number of generators 5242848
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.862495 GB ] [ VIRT MEM : 19.711559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58973.060458 s ] [ CPU TIME: 7506200.440551 s ] <<<<< ..
* Number of selectors 5242848
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9299202893129521
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.46008469
# PT2 -0.04943576 0.00009862
# rPT2 -0.04911765 0.00009798
#
# E+PT2 -193.50952045 0.00009862
# E+rPT2 -193.50920234 0.00009798
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.779903660611777E-003
E = -193.460084689191
Variance = 0.389846391870764 +/- 1.029191197015944E-003
PT norm = 8.047700353820936E-002 +/- 6.113566541381360E-005
PT2 = -4.943575913192626E-002 +/- 9.861814151079932E-005
rPT2 = -4.911764633296624E-002 +/- 9.798354635993866E-005
E+PT2 = -193.509520448323 +/- 9.861814151079932E-005
E+rPT2 = -193.509202335524 +/- 9.798354635993866E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.016399545495
Vee = 219.337487709837
Vecp = 0.000000000000000E+000
T = 193.328811169424
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0546 -193.54944053
-0.0604 -193.54911836
-0.0671 -193.54702561
-0.0741 -193.54765354
-0.0837 -193.54668664
-0.0959 -193.54598843
-0.1140 -193.54367924
=========== ===================
* Number of unique alpha determinants 586318
* Number of unique beta determinants 586295
.. >>>>> [ RES MEM : 7.503555 GB ] [ VIRT MEM : 20.643070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59419.954345 s ] [ CPU TIME: 7557289.470446 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) 17.76518806442618
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4600846892 0.002780 0.126E-02
1 -193.4693671020 0.002661 0.118E-03
2 -193.4695961198 0.002773 0.130E-04
3 -193.4696272109 0.002807 0.150E-05
4 -193.4696341638 0.002809 0.311E-06
5 -193.4696361115 0.002806 0.876E-07
6 -193.4696366290 0.002805 0.223E-07
7 -193.4696367605 0.002803 0.522E-08
8 -193.4696367895 0.002803 0.113E-08
9 -193.4696367956 0.002802 0.226E-09
10 -193.4696367967 0.002802 0.454E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.373974 GB ] [ VIRT MEM : 34.650890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64011.869780 s ] [ CPU TIME: 8084692.541160 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.358292 GB ] [ VIRT MEM : 20.471184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64012.910284 s ] [ CPU TIME: 8084701.857582 s ] <<<<< ..
* Energy of state 1 -193.4696367967426
* S^2 of state 1 0.2802096190947494E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.349655 GB ] [ VIRT MEM : 20.471184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64074.109856 s ] [ CPU TIME: 8085265.320487 s ] <<<<< ..
* Number of generators 10485729
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.907997 GB ] [ VIRT MEM : 18.816620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64077.490700 s ] [ CPU TIME: 8085472.834214 s ] <<<<< ..
* Number of selectors 10485729
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4696367967426
.. >>>>> [ RES MEM : 8.495750 GB ] [ VIRT MEM : 20.506081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64081.482581 s ] [ CPU TIME: 8085876.907470 s ] <<<<< ..
* Number of generators 10485729
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.495750 GB ] [ VIRT MEM : 20.506081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64081.658413 s ] [ CPU TIME: 8085877.083169 s ] <<<<< ..
* Number of selectors 10485729
* pt2_n_tasks_max 638
* Number of tasks 11205014
* Number of fragmented tasks 18502
* Number of threads for PT2 128
* Memory (Gb) 42.74824824865907
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.516339 0.304E-02 0.380644 0.291E-01 0.005929 0.323E-03 8335.9103
4 -193.514956 0.254E-02 0.365317 0.258E-01 0.005810 0.253E-03 9998.0658
5 -193.515443 0.199E-02 0.370083 0.201E-01 0.005868 0.201E-03 11535.6515
6 -193.514792 0.174E-02 0.364531 0.172E-01 0.005791 0.180E-03 12977.0293
7 -193.514422 0.151E-02 0.360859 0.149E-01 0.005748 0.157E-03 14134.9420
8 -193.513896 0.141E-02 0.355066 0.142E-01 0.005705 0.142E-03 15601.2242
9 -193.513597 0.128E-02 0.352203 0.128E-01 0.005675 0.130E-03 16888.1376
10 -193.513491 0.114E-02 0.351638 0.114E-01 0.005660 0.117E-03 17164.6654
11 -193.513714 0.106E-02 0.354490 0.107E-01 0.005672 0.106E-03 17545.5177
12 -193.513537 0.981E-03 0.352862 0.991E-02 0.005651 0.991E-04 18256.2985
13 -193.513783 0.935E-03 0.355166 0.940E-02 0.005676 0.944E-04 18554.0858
14 -193.513934 0.878E-03 0.357426 0.899E-02 0.005686 0.879E-04 19533.6534
15 -193.513562 0.894E-03 0.353829 0.908E-02 0.005645 0.910E-04 20286.4240
16 -193.513456 0.843E-03 0.352591 0.858E-02 0.005638 0.853E-04 20380.2135
17 -193.513414 0.789E-03 0.351961 0.806E-02 0.005638 0.796E-04 20679.6521
18 -193.513523 0.751E-03 0.352766 0.763E-02 0.005652 0.764E-04 21360.3382
19 -193.513692 0.730E-03 0.354901 0.753E-02 0.005664 0.731E-04 22410.5947
20 -193.513480 0.717E-03 0.352673 0.741E-02 0.005643 0.717E-04 23388.1596
21 -193.513290 0.708E-03 0.350668 0.733E-02 0.005626 0.704E-04 23583.2614
22 -193.513273 0.676E-03 0.350387 0.700E-02 0.005625 0.674E-04 23915.1564
23 -193.513156 0.656E-03 0.349168 0.680E-02 0.005613 0.654E-04 24223.7520
24 -193.512996 0.648E-03 0.347570 0.670E-02 0.005596 0.649E-04 24572.6423
25 -193.513084 0.628E-03 0.348262 0.645E-02 0.005608 0.633E-04 24849.7900
26 -193.513074 0.603E-03 0.348040 0.620E-02 0.005607 0.608E-04 25062.1037
27 -193.513111 0.581E-03 0.348328 0.597E-02 0.005612 0.587E-04 25969.3137
28 -193.513247 0.581E-03 0.349694 0.596E-02 0.005626 0.589E-04 26676.1293
29 -193.513192 0.564E-03 0.349099 0.578E-02 0.005620 0.571E-04 27360.7125
30 -193.513252 0.553E-03 0.349666 0.565E-02 0.005627 0.564E-04 28054.0271
31 -193.513263 0.535E-03 0.349778 0.546E-02 0.005629 0.545E-04 28284.9487
32 -193.513335 0.523E-03 0.350411 0.532E-02 0.005636 0.534E-04 29019.8120
33 -193.513426 0.515E-03 0.351166 0.520E-02 0.005648 0.529E-04 29402.8543
34 -193.513491 0.503E-03 0.351921 0.510E-02 0.005653 0.516E-04 30086.7794
35 -193.513405 0.494E-03 0.350812 0.505E-02 0.005648 0.502E-04 30351.5117
36 -193.513380 0.481E-03 0.350565 0.491E-02 0.005645 0.489E-04 30663.5569
37 -193.513369 0.468E-03 0.350336 0.479E-02 0.005645 0.477E-04 30881.8377
38 -193.513357 0.456E-03 0.350306 0.466E-02 0.005643 0.465E-04 31094.3885
39 -193.513292 0.449E-03 0.349803 0.456E-02 0.005634 0.461E-04 31384.9587
40 -193.513287 0.435E-03 0.349828 0.444E-02 0.005632 0.444E-04 31655.1496
41 -193.513288 0.424E-03 0.349975 0.433E-02 0.005631 0.433E-04 32200.5295
42 -193.513282 0.414E-03 0.349918 0.422E-02 0.005631 0.423E-04 32856.8259
43 -193.513298 0.402E-03 0.349998 0.412E-02 0.005633 0.408E-04 33410.9325
44 -193.513298 0.393E-03 0.349932 0.402E-02 0.005634 0.399E-04 33574.0974
45 -193.513388 0.394E-03 0.350976 0.407E-02 0.005641 0.397E-04 33875.6509
46 -193.513330 0.392E-03 0.350339 0.405E-02 0.005636 0.394E-04 34025.1402
47 -193.513251 0.392E-03 0.349526 0.405E-02 0.005628 0.394E-04 34535.6567
48 -193.513471 0.443E-03 0.351694 0.452E-02 0.005650 0.448E-04 34771.6764
49 -193.513455 0.428E-03 0.351532 0.439E-02 0.005648 0.431E-04 35007.8581
50 -193.513443 0.420E-03 0.351363 0.430E-02 0.005648 0.422E-04 35290.6882
51 -193.513464 0.412E-03 0.351586 0.422E-02 0.005650 0.414E-04 35523.4045
52 -193.513408 0.406E-03 0.350991 0.416E-02 0.005645 0.408E-04 35755.3058
53 -193.513372 0.400E-03 0.350714 0.409E-02 0.005640 0.403E-04 35952.7835
54 -193.513374 0.392E-03 0.350686 0.402E-02 0.005641 0.396E-04 36273.0395
55 -193.513353 0.388E-03 0.350494 0.396E-02 0.005639 0.392E-04 36508.2801
56 -193.513308 0.383E-03 0.349977 0.393E-02 0.005634 0.387E-04 36663.2021
57 -193.513248 0.381E-03 0.349413 0.390E-02 0.005628 0.386E-04 36748.8854
58 -193.513237 0.375E-03 0.349357 0.383E-02 0.005626 0.379E-04 37007.0104
59 -193.513217 0.369E-03 0.349190 0.377E-02 0.005624 0.374E-04 37105.9479
60 -193.513249 0.364E-03 0.349492 0.372E-02 0.005628 0.369E-04 37300.4909
61 -193.513226 0.359E-03 0.349289 0.366E-02 0.005625 0.364E-04 37526.1296
62 -193.513202 0.354E-03 0.348999 0.361E-02 0.005623 0.359E-04 37716.8636
63 -193.513178 0.349E-03 0.348663 0.357E-02 0.005622 0.353E-04 38000.3971
64 -193.513148 0.345E-03 0.348305 0.353E-02 0.005619 0.348E-04 38081.7760
65 -193.513092 0.340E-03 0.347745 0.348E-02 0.005613 0.344E-04 38246.1912
66 -193.513101 0.335E-03 0.347833 0.343E-02 0.005614 0.339E-04 38251.0205
67 -193.513170 0.337E-03 0.348589 0.346E-02 0.005620 0.340E-04 38409.6086
68 -193.513153 0.332E-03 0.348408 0.341E-02 0.005619 0.335E-04 38573.3347
69 -193.513097 0.332E-03 0.347892 0.340E-02 0.005612 0.336E-04 38770.8291
70 -193.513088 0.327E-03 0.347731 0.336E-02 0.005612 0.331E-04 38844.3967
71 -193.513064 0.324E-03 0.347495 0.332E-02 0.005610 0.328E-04 39062.9829
72 -193.513079 0.319E-03 0.347662 0.328E-02 0.005611 0.323E-04 39105.5444
73 -193.513061 0.316E-03 0.347461 0.324E-02 0.005609 0.319E-04 39223.8267
74 -193.513084 0.311E-03 0.347687 0.319E-02 0.005612 0.314E-04 39456.6472
75 -193.513068 0.307E-03 0.347515 0.315E-02 0.005611 0.310E-04 39577.4887
76 -193.513091 0.304E-03 0.347764 0.312E-02 0.005612 0.307E-04 39712.2024
77 -193.513124 0.302E-03 0.348206 0.311E-02 0.005615 0.303E-04 39916.7971
78 -193.513130 0.298E-03 0.348249 0.307E-02 0.005615 0.299E-04 40112.6289
79 -193.513135 0.294E-03 0.348337 0.303E-02 0.005615 0.296E-04 40159.1299
80 -193.513125 0.290E-03 0.348209 0.300E-02 0.005615 0.292E-04 40383.5255
81 -193.513091 0.289E-03 0.347897 0.298E-02 0.005611 0.291E-04 40496.8724
82 -193.513125 0.287E-03 0.348273 0.297E-02 0.005614 0.289E-04 40655.4296
83 -193.513123 0.284E-03 0.348278 0.293E-02 0.005614 0.286E-04 40710.0386
84 -193.513140 0.282E-03 0.348408 0.291E-02 0.005616 0.285E-04 40909.2906
85 -193.513147 0.279E-03 0.348505 0.287E-02 0.005616 0.282E-04 41046.9036
86 -193.513169 0.277E-03 0.348757 0.285E-02 0.005618 0.279E-04 41232.6367
87 -193.513169 0.273E-03 0.348703 0.282E-02 0.005619 0.276E-04 41436.4888
89 -193.513179 0.272E-03 0.348895 0.281E-02 0.005619 0.275E-04 41577.7653
90 -193.513163 0.270E-03 0.348820 0.278E-02 0.005616 0.273E-04 41655.1552
91 -193.513166 0.267E-03 0.348844 0.274E-02 0.005616 0.270E-04 41878.3023
92 -193.513137 0.265E-03 0.348617 0.272E-02 0.005612 0.270E-04 42025.1647
93 -193.513141 0.262E-03 0.348621 0.269E-02 0.005613 0.267E-04 42193.1687
94 -193.513108 0.261E-03 0.348338 0.268E-02 0.005609 0.265E-04 42258.6061
95 -193.513067 0.262E-03 0.347871 0.270E-02 0.005605 0.265E-04 42349.6043
96 -193.513096 0.261E-03 0.348149 0.268E-02 0.005608 0.264E-04 42527.9155
97 -193.513096 0.258E-03 0.348156 0.265E-02 0.005608 0.261E-04 42729.9468
98 -193.513051 0.259E-03 0.347703 0.267E-02 0.005604 0.263E-04 42827.2177
99 -193.513028 0.258E-03 0.347465 0.265E-02 0.005601 0.261E-04 42843.2575
100 -193.513029 0.255E-03 0.347451 0.262E-02 0.005602 0.258E-04 42988.5514
101 -193.513037 0.253E-03 0.347574 0.260E-02 0.005602 0.256E-04 43070.9949
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715 -193.513504 0.975E-04 0.352240 0.102E-02 0.005651 0.966E-05 86923.1793
717 -193.513504 0.972E-04 0.352223 0.101E-02 0.005651 0.964E-05 86952.5283
718 -193.513502 0.971E-04 0.352205 0.101E-02 0.005651 0.963E-05 87032.6893
719 -193.513508 0.972E-04 0.352261 0.101E-02 0.005651 0.964E-05 87125.8376
720 -193.513506 0.971E-04 0.352235 0.101E-02 0.005651 0.963E-05 87183.3492
721 -193.513505 0.969E-04 0.352226 0.101E-02 0.005651 0.961E-05 87198.6788
722 -193.513502 0.968E-04 0.352197 0.101E-02 0.005651 0.960E-05 87241.2374
723 -193.513502 0.967E-04 0.352194 0.101E-02 0.005651 0.959E-05 87244.5284
724 -193.513504 0.966E-04 0.352221 0.101E-02 0.005651 0.958E-05 87263.1083
725 -193.513502 0.965E-04 0.352202 0.101E-02 0.005651 0.956E-05 87299.8816
726 -193.513499 0.964E-04 0.352168 0.100E-02 0.005650 0.955E-05 87358.9780
727 -193.513508 0.966E-04 0.352263 0.101E-02 0.005651 0.958E-05 87361.7688
728 -193.513514 0.967E-04 0.352333 0.101E-02 0.005652 0.958E-05 87382.1708
729 -193.513511 0.966E-04 0.352302 0.101E-02 0.005651 0.957E-05 87385.7407
730 -193.513506 0.965E-04 0.352247 0.101E-02 0.005651 0.956E-05 87393.9166
731 -193.513503 0.965E-04 0.352218 0.101E-02 0.005651 0.955E-05 87429.3368
734 -193.513503 0.962E-04 0.352215 0.100E-02 0.005651 0.953E-05 87498.8803
735 -193.513502 0.961E-04 0.352204 0.100E-02 0.005651 0.952E-05 87574.1896
736 -193.513504 0.960E-04 0.352219 0.100E-02 0.005651 0.951E-05 87591.2107
737 -193.513508 0.960E-04 0.352269 0.100E-02 0.005651 0.950E-05 87611.0461
738 -193.513508 0.958E-04 0.352268 0.100E-02 0.005651 0.949E-05 87628.4761
739 -193.513511 0.957E-04 0.352294 0.999E-03 0.005651 0.948E-05 87685.9230
740 -193.513526 0.958E-04 0.352443 0.100E-02 0.005653 0.947E-05 87731.8763
744 -193.513527 0.953E-04 0.352452 0.996E-03 0.005653 0.943E-05 87737.0304
746 -193.513530 0.951E-04 0.352482 0.993E-03 0.005654 0.941E-05 87747.9651
747 -193.513541 0.956E-04 0.352584 0.997E-03 0.005655 0.946E-05 87753.2439
748 -193.513540 0.955E-04 0.352570 0.996E-03 0.005655 0.945E-05 87755.1730
751 -193.513540 0.953E-04 0.352572 0.994E-03 0.005654 0.943E-05 87756.4588
752 -193.513536 0.952E-04 0.352531 0.994E-03 0.005654 0.942E-05 87768.2064
755 -193.513528 0.950E-04 0.352449 0.991E-03 0.005653 0.940E-05 87773.9167
760 -193.513527 0.944E-04 0.352444 0.986E-03 0.005653 0.935E-05 87780.8452
761 -193.513526 0.943E-04 0.352443 0.984E-03 0.005653 0.933E-05 87789.1827
762 -193.513524 0.942E-04 0.352418 0.983E-03 0.005653 0.933E-05 87803.5552
765 -193.513526 0.940E-04 0.352446 0.981E-03 0.005653 0.930E-05 87807.4753
768 -193.513524 0.937E-04 0.352435 0.978E-03 0.005653 0.927E-05 87811.7668
769 -193.513527 0.936E-04 0.352472 0.977E-03 0.005653 0.926E-05 87815.4218
770 -193.513525 0.935E-04 0.352448 0.976E-03 0.005653 0.925E-05 87835.2865
772 -193.513525 0.935E-04 0.352460 0.977E-03 0.005653 0.925E-05 87844.9114
775 -193.513525 0.935E-04 0.352462 0.977E-03 0.005653 0.924E-05 87852.9483
778 -193.513528 0.932E-04 0.352486 0.973E-03 0.005653 0.921E-05 87854.5249
779 -193.513527 0.931E-04 0.352476 0.972E-03 0.005653 0.920E-05 87858.8901
780 -193.513524 0.930E-04 0.352432 0.972E-03 0.005653 0.920E-05 87863.0471
781 -193.513519 0.930E-04 0.352380 0.972E-03 0.005652 0.919E-05 87865.2772
782 -193.513516 0.929E-04 0.352346 0.971E-03 0.005652 0.919E-05 87869.1981
785 -193.513518 0.927E-04 0.352364 0.968E-03 0.005652 0.916E-05 87874.5093
786 -193.513514 0.926E-04 0.352328 0.967E-03 0.005652 0.915E-05 87879.0515
787 -193.513518 0.925E-04 0.352360 0.967E-03 0.005652 0.915E-05 87881.7071
789 -193.513516 0.924E-04 0.352341 0.965E-03 0.005652 0.914E-05 87894.9243
792 -193.513514 0.921E-04 0.352319 0.962E-03 0.005652 0.910E-05 87898.9871
793 -193.513516 0.920E-04 0.352340 0.961E-03 0.005652 0.909E-05 87906.3032
796 -193.513516 0.916E-04 0.352343 0.958E-03 0.005652 0.904E-05 87914.2504
799 -193.513521 0.914E-04 0.352400 0.956E-03 0.005652 0.902E-05 87932.2691
800 -193.513520 0.913E-04 0.352403 0.955E-03 0.005652 0.901E-05 87934.1929
801 -193.513519 0.912E-04 0.352388 0.954E-03 0.005652 0.900E-05 87935.4641
802 -193.513519 0.911E-04 0.352400 0.952E-03 0.005652 0.899E-05 87941.8969
804 -193.513514 0.909E-04 0.352336 0.951E-03 0.005652 0.897E-05 87946.8662
805 -193.513519 0.910E-04 0.352385 0.951E-03 0.005652 0.898E-05 87959.9108
808 -193.513515 0.907E-04 0.352341 0.948E-03 0.005652 0.895E-05 87972.5904
811 -193.513511 0.904E-04 0.352295 0.946E-03 0.005651 0.893E-05 87982.3376
817 -193.513508 0.899E-04 0.352275 0.940E-03 0.005651 0.888E-05 87989.9782
819 -193.513505 0.898E-04 0.352236 0.939E-03 0.005651 0.887E-05 87991.0436
820 -193.513502 0.898E-04 0.352205 0.939E-03 0.005651 0.886E-05 87992.5041
821 -193.513503 0.897E-04 0.352212 0.938E-03 0.005651 0.885E-05 88002.7998
823 -193.513500 0.895E-04 0.352191 0.935E-03 0.005650 0.883E-05 88009.1816
826 -193.513502 0.892E-04 0.352211 0.932E-03 0.005650 0.880E-05 88024.5099
832 -193.513501 0.886E-04 0.352202 0.926E-03 0.005650 0.875E-05 88030.0046
833 -193.513497 0.886E-04 0.352156 0.927E-03 0.005650 0.874E-05 88032.1827
835 -193.513501 0.887E-04 0.352203 0.928E-03 0.005650 0.875E-05 88045.3638
837 -193.513501 0.885E-04 0.352201 0.926E-03 0.005650 0.873E-05 88049.4275
840 -193.513498 0.882E-04 0.352174 0.923E-03 0.005650 0.870E-05 88068.6995
846 -193.513493 0.878E-04 0.352105 0.918E-03 0.005650 0.866E-05 88074.9174
851 -193.513512 0.879E-04 0.352286 0.919E-03 0.005652 0.868E-05 88077.9213
852 -193.513514 0.878E-04 0.352311 0.918E-03 0.005652 0.867E-05 88083.4068
856 -193.513509 0.877E-04 0.352260 0.916E-03 0.005651 0.866E-05 88095.0777
857 -193.513511 0.876E-04 0.352276 0.915E-03 0.005652 0.866E-05 88115.9940
870 -193.513508 0.865E-04 0.352247 0.904E-03 0.005651 0.855E-05 88121.0981
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.651397338889832E-003
-------
.. >>>>> [ RES MEM : 14.026703 GB ] [ VIRT MEM : 26.623573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152244.255451 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485729
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.026703 GB ] [ VIRT MEM : 26.623573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152244.501094 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485729
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9381148386642891
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.46963680
# PT2 -0.04387202 0.00008625
# rPT2 -0.04362548 0.00008576
#
# E+PT2 -193.51350882 0.00008625
# E+rPT2 -193.51326228 0.00008576
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 2.802096190947494E-003
E = -193.469636796743
Variance = 0.352257966691913 +/- 9.008863349433581E-004
PT norm = 7.517577627726788E-002 +/- 5.669902210896342E-005
PT2 = -4.387202471193780E-002 +/- 8.624870506615374E-005
rPT2 = -4.362547979153612E-002 +/- 8.576401852011665E-005
E+PT2 = -193.513508821455 +/- 8.624870506615374E-005
E+rPT2 = -193.513262276534 +/- 8.576401852011665E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.028713279944
Vee = 219.318947591971
Vecp = 0.000000000000000E+000
T = 193.350112914187
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0491 -193.54551128
-0.0546 -193.54732183
-0.0604 -193.54792909
-0.0671 -193.54697815
-0.0741 -193.54742688
-0.0837 -193.54677343
-0.0959 -193.54620614
=========== ===================
* Number of unique alpha determinants 976663
* Number of unique beta determinants 976746
.. >>>>> [ RES MEM : 12.948303 GB ] [ VIRT MEM : 27.515862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152474.628708 s ] [ CPU TIME: ************** 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) 34.50201888009906
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4696367967 0.002802 0.119E-02
1 -193.4785428743 0.002629 0.142E-03
2 -193.4787766825 0.002741 0.140E-04
3 -193.4788106124 0.002778 0.118E-05
4 -193.4788171172 0.002777 0.313E-06
5 -193.4788191525 0.002768 0.105E-06
6 -193.4788198147 0.002762 0.323E-07
7 -193.4788200124 0.002760 0.906E-08
8 -193.4788200628 0.002758 0.223E-08
9 -193.4788200743 0.002757 0.520E-09
10 -193.4788200769 0.002756 0.123E-09
11 -193.4788200776 0.002756 0.341E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.685863 GB ] [ VIRT MEM : 55.585270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154831.164702 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 12.717056 GB ] [ VIRT MEM : 27.225876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154833.329493 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.4788200775876
* S^2 of state 1 0.2755864434443380E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.708752 GB ] [ VIRT MEM : 27.225876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154971.435231 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971460
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.001869 GB ] [ VIRT MEM : 24.558903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154978.315609 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971460
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4788200775876
.. >>>>> [ RES MEM : 15.186451 GB ] [ VIRT MEM : 27.918114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154989.411596 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971460
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.186451 GB ] [ VIRT MEM : 27.918114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154989.850918 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971460
* pt2_n_tasks_max 638
* Number of tasks 21724307
* Number of fragmented tasks 19645
* Number of threads for PT2 128
* Memory (Gb) 43.89160662218929
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.515543 0.178E-02 0.295980 0.186E-01 0.004710 0.178E-03 1350.6286
4 -193.517605 0.256E-02 0.316770 0.260E-01 0.004919 0.259E-03 1625.0893
5 -193.518091 0.200E-02 0.321121 0.202E-01 0.004972 0.204E-03 1845.7860
6 -193.518149 0.161E-02 0.322350 0.163E-01 0.004968 0.164E-03 2080.7633
7 -193.518352 0.137E-02 0.324935 0.139E-01 0.004985 0.138E-03 2257.3374
8 -193.518008 0.123E-02 0.320651 0.128E-01 0.004959 0.122E-03 2495.6817
9 -193.517804 0.109E-02 0.318796 0.113E-01 0.004937 0.108E-03 2726.9738
10 -193.518009 0.996E-03 0.320868 0.103E-01 0.004958 0.991E-04 2767.8508
11 -193.517894 0.906E-03 0.320266 0.933E-02 0.004940 0.913E-04 2841.7245
12 -193.517471 0.925E-03 0.315958 0.952E-02 0.004896 0.933E-04 2980.0322
13 -193.517481 0.849E-03 0.316074 0.875E-02 0.004897 0.857E-04 3015.6641
14 -193.517116 0.869E-03 0.312659 0.880E-02 0.004857 0.892E-04 3176.9878
15 -193.517023 0.813E-03 0.311403 0.828E-02 0.004852 0.830E-04 3340.5403
16 -193.516786 0.793E-03 0.308806 0.814E-02 0.004831 0.799E-04 3348.7659
17 -193.516686 0.751E-03 0.307769 0.771E-02 0.004822 0.756E-04 3391.5991
18 -193.517233 0.898E-03 0.313630 0.939E-02 0.004873 0.879E-04 3507.3646
19 -193.517186 0.847E-03 0.313088 0.887E-02 0.004868 0.827E-04 3676.6919
20 -193.517207 0.803E-03 0.313425 0.841E-02 0.004870 0.784E-04 3864.9130
21 -193.517306 0.770E-03 0.314256 0.804E-02 0.004881 0.753E-04 3880.5279
22 -193.517075 0.780E-03 0.311776 0.813E-02 0.004860 0.760E-04 3944.9984
23 -193.517138 0.747E-03 0.312650 0.782E-02 0.004864 0.727E-04 3994.7840
24 -193.517092 0.717E-03 0.312515 0.748E-02 0.004857 0.700E-04 4032.5161
25 -193.517157 0.686E-03 0.313079 0.716E-02 0.004865 0.672E-04 4087.2269
26 -193.517167 0.659E-03 0.313349 0.688E-02 0.004864 0.646E-04 4113.3727
27 -193.517120 0.636E-03 0.312951 0.663E-02 0.004859 0.623E-04 4272.7677
28 -193.517156 0.612E-03 0.313463 0.641E-02 0.004861 0.597E-04 4405.1239
29 -193.517202 0.592E-03 0.313848 0.619E-02 0.004866 0.578E-04 4513.3320
30 -193.517253 0.575E-03 0.314525 0.602E-02 0.004869 0.560E-04 4650.8467
31 -193.517169 0.561E-03 0.313652 0.589E-02 0.004861 0.544E-04 4684.1220
32 -193.517283 0.555E-03 0.314815 0.582E-02 0.004872 0.538E-04 4797.7952
33 -193.517374 0.546E-03 0.315451 0.567E-02 0.004884 0.536E-04 4849.1810
34 -193.517447 0.535E-03 0.316153 0.556E-02 0.004891 0.525E-04 4984.6205
35 -193.517413 0.521E-03 0.315732 0.542E-02 0.004888 0.510E-04 5005.4644
36 -193.517595 0.538E-03 0.317689 0.562E-02 0.004905 0.524E-04 5061.2542
37 -193.517568 0.524E-03 0.317427 0.547E-02 0.004901 0.511E-04 5098.7793
38 -193.517617 0.514E-03 0.318151 0.541E-02 0.004904 0.498E-04 5150.8854
39 -193.517622 0.501E-03 0.318114 0.526E-02 0.004905 0.485E-04 5193.9247
40 -193.517617 0.488E-03 0.318086 0.513E-02 0.004905 0.473E-04 5212.2234
41 -193.517628 0.476E-03 0.317968 0.500E-02 0.004908 0.463E-04 5326.3231
42 -193.517721 0.471E-03 0.319022 0.499E-02 0.004917 0.454E-04 5394.2224
43 -193.517717 0.460E-03 0.318911 0.487E-02 0.004917 0.443E-04 5516.0824
44 -193.517738 0.450E-03 0.319084 0.476E-02 0.004920 0.434E-04 5538.4625
45 -193.517691 0.443E-03 0.318587 0.468E-02 0.004916 0.429E-04 5587.4190
46 -193.517757 0.439E-03 0.319354 0.464E-02 0.004921 0.423E-04 5600.9731
47 -193.517776 0.429E-03 0.319603 0.455E-02 0.004923 0.412E-04 5696.6006
48 -193.517748 0.421E-03 0.319322 0.447E-02 0.004920 0.405E-04 5725.6680
49 -193.517780 0.413E-03 0.319529 0.438E-02 0.004924 0.399E-04 5771.8481
50 -193.517894 0.418E-03 0.320589 0.439E-02 0.004936 0.407E-04 5807.1024
51 -193.517873 0.410E-03 0.320287 0.431E-02 0.004934 0.399E-04 5872.6592
52 -193.517826 0.405E-03 0.319894 0.425E-02 0.004929 0.395E-04 5917.4007
53 -193.517823 0.397E-03 0.319829 0.417E-02 0.004929 0.388E-04 5941.6183
54 -193.517778 0.393E-03 0.319357 0.412E-02 0.004924 0.383E-04 5992.0801
55 -193.517655 0.405E-03 0.318035 0.426E-02 0.004913 0.392E-04 6034.8733
56 -193.517669 0.398E-03 0.318257 0.418E-02 0.004913 0.385E-04 6043.8076
57 -193.517649 0.391E-03 0.318086 0.411E-02 0.004911 0.379E-04 6058.2977
58 -193.517799 0.413E-03 0.319678 0.435E-02 0.004925 0.398E-04 6105.0296
59 -193.517889 0.416E-03 0.320445 0.434E-02 0.004936 0.406E-04 6116.9830
60 -193.517874 0.409E-03 0.320265 0.427E-02 0.004934 0.399E-04 6166.5046
61 -193.517863 0.402E-03 0.320140 0.420E-02 0.004933 0.392E-04 6205.4114
62 -193.517771 0.406E-03 0.319174 0.425E-02 0.004924 0.396E-04 6238.2654
63 -193.517700 0.406E-03 0.318521 0.423E-02 0.004916 0.398E-04 6291.7350
64 -193.517730 0.400E-03 0.318735 0.417E-02 0.004920 0.394E-04 6295.3015
65 -193.517686 0.397E-03 0.318296 0.413E-02 0.004916 0.390E-04 6328.6327
66 -193.517677 0.391E-03 0.318216 0.406E-02 0.004915 0.384E-04 6336.9407
67 -193.517627 0.388E-03 0.317759 0.403E-02 0.004909 0.383E-04 6376.1254
68 -193.517696 0.388E-03 0.318456 0.403E-02 0.004916 0.384E-04 6417.5997
69 -193.517672 0.383E-03 0.318181 0.398E-02 0.004915 0.378E-04 6462.8622
70 -193.517633 0.380E-03 0.317798 0.394E-02 0.004910 0.375E-04 6486.6556
71 -193.517593 0.377E-03 0.317368 0.392E-02 0.004907 0.371E-04 6546.7389
73 -193.517570 0.367E-03 0.317202 0.381E-02 0.004904 0.362E-04 6569.1991
74 -193.517548 0.363E-03 0.316946 0.377E-02 0.004902 0.357E-04 6621.5412
76 -193.517591 0.354E-03 0.317484 0.369E-02 0.004905 0.348E-04 6653.1781
77 -193.517616 0.351E-03 0.317742 0.365E-02 0.004908 0.345E-04 6679.7188
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1055 -193.517473 0.845E-04 0.317011 0.892E-03 0.004887 0.828E-05 17006.6109
1060 -193.517473 0.842E-04 0.317009 0.888E-03 0.004887 0.824E-05 17021.9396
1062 -193.517469 0.841E-04 0.316964 0.887E-03 0.004887 0.823E-05 17024.0433
1064 -193.517468 0.840E-04 0.316949 0.886E-03 0.004887 0.822E-05 17031.1025
1067 -193.517459 0.839E-04 0.316865 0.885E-03 0.004886 0.821E-05 17045.0881
1072 -193.517452 0.836E-04 0.316786 0.882E-03 0.004885 0.819E-05 17075.3775
1076 -193.517453 0.834E-04 0.316792 0.879E-03 0.004885 0.816E-05 17094.3583
1077 -193.517449 0.834E-04 0.316756 0.879E-03 0.004885 0.816E-05 17104.4951
1078 -193.517453 0.833E-04 0.316798 0.879E-03 0.004885 0.816E-05 17110.7579
1079 -193.517450 0.833E-04 0.316774 0.879E-03 0.004885 0.816E-05 17118.4177
1080 -193.517452 0.833E-04 0.316794 0.878E-03 0.004885 0.815E-05 17127.4742
1082 -193.517451 0.831E-04 0.316777 0.877E-03 0.004885 0.814E-05 17130.1301
1089 -193.517454 0.829E-04 0.316801 0.874E-03 0.004885 0.812E-05 17135.9676
1090 -193.517455 0.828E-04 0.316809 0.874E-03 0.004885 0.811E-05 17162.2521
1095 -193.517453 0.827E-04 0.316782 0.872E-03 0.004885 0.810E-05 17179.0334
1096 -193.517451 0.826E-04 0.316755 0.871E-03 0.004885 0.809E-05 17191.1100
1097 -193.517454 0.826E-04 0.316788 0.871E-03 0.004885 0.809E-05 17198.4803
1100 -193.517466 0.828E-04 0.316911 0.873E-03 0.004887 0.812E-05 17203.5807
1103 -193.517470 0.827E-04 0.316962 0.871E-03 0.004887 0.810E-05 17217.8002
1110 -193.517473 0.818E-04 0.316999 0.862E-03 0.004887 0.801E-05 17249.9977
1116 -193.517482 0.818E-04 0.317104 0.862E-03 0.004888 0.801E-05 17267.2485
1118 -193.517480 0.816E-04 0.317086 0.861E-03 0.004888 0.800E-05 17277.8047
1119 -193.517478 0.816E-04 0.317072 0.860E-03 0.004888 0.799E-05 17293.6416
1123 -193.517477 0.814E-04 0.317058 0.858E-03 0.004887 0.797E-05 17304.4909
1127 -193.517468 0.814E-04 0.316965 0.859E-03 0.004886 0.797E-05 17305.7435
1128 -193.517468 0.813E-04 0.316965 0.858E-03 0.004887 0.797E-05 17336.5060
1131 -193.517470 0.811E-04 0.316983 0.856E-03 0.004887 0.795E-05 17354.7276
1134 -193.517466 0.811E-04 0.316930 0.856E-03 0.004886 0.795E-05 17360.4083
1136 -193.517460 0.811E-04 0.316870 0.855E-03 0.004886 0.794E-05 17364.3929
1138 -193.517457 0.810E-04 0.316838 0.854E-03 0.004885 0.794E-05 17367.9481
1141 -193.517454 0.808E-04 0.316816 0.852E-03 0.004885 0.792E-05 17379.9949
1142 -193.517452 0.808E-04 0.316793 0.852E-03 0.004885 0.791E-05 17389.6818
1149 -193.517453 0.806E-04 0.316804 0.850E-03 0.004885 0.790E-05 17424.7589
1152 -193.517453 0.805E-04 0.316799 0.849E-03 0.004885 0.788E-05 17441.3534
1153 -193.517460 0.807E-04 0.316860 0.851E-03 0.004886 0.792E-05 17442.9568
1155 -193.517458 0.806E-04 0.316844 0.849E-03 0.004886 0.791E-05 17455.0520
1159 -193.517456 0.804E-04 0.316818 0.847E-03 0.004885 0.788E-05 17466.3288
1162 -193.517449 0.803E-04 0.316751 0.846E-03 0.004885 0.787E-05 17489.1644
1167 -193.517447 0.800E-04 0.316722 0.843E-03 0.004885 0.785E-05 17513.2508
1171 -193.517455 0.799E-04 0.316808 0.841E-03 0.004885 0.783E-05 17529.7065
1175 -193.517446 0.797E-04 0.316717 0.840E-03 0.004885 0.782E-05 17535.3067
1176 -193.517450 0.798E-04 0.316770 0.841E-03 0.004885 0.782E-05 17539.3494
1178 -193.517449 0.797E-04 0.316757 0.840E-03 0.004885 0.781E-05 17550.9031
1179 -193.517449 0.796E-04 0.316769 0.839E-03 0.004885 0.780E-05 17563.8022
1185 -193.517452 0.793E-04 0.316796 0.836E-03 0.004885 0.777E-05 17573.8865
1190 -193.517462 0.793E-04 0.316903 0.836E-03 0.004886 0.777E-05 17600.0244
1192 -193.517456 0.793E-04 0.316829 0.836E-03 0.004885 0.777E-05 17612.8994
1193 -193.517459 0.793E-04 0.316870 0.836E-03 0.004886 0.777E-05 17622.1350
1194 -193.517458 0.792E-04 0.316855 0.836E-03 0.004885 0.776E-05 17634.9484
1197 -193.517460 0.791E-04 0.316879 0.834E-03 0.004886 0.775E-05 17638.4078
1201 -193.517461 0.791E-04 0.316898 0.834E-03 0.004886 0.774E-05 17653.0499
1203 -193.517463 0.790E-04 0.316911 0.833E-03 0.004886 0.773E-05 17661.1151
1207 -193.517465 0.787E-04 0.316946 0.830E-03 0.004886 0.771E-05 17662.9166
1209 -193.517470 0.787E-04 0.316994 0.830E-03 0.004886 0.770E-05 17685.3747
1215 -193.517480 0.786E-04 0.317105 0.828E-03 0.004887 0.770E-05 17702.5546
1216 -193.517476 0.786E-04 0.317062 0.829E-03 0.004887 0.770E-05 17707.9082
1217 -193.517474 0.786E-04 0.317034 0.828E-03 0.004887 0.770E-05 17721.4733
1219 -193.517472 0.785E-04 0.317011 0.827E-03 0.004887 0.769E-05 17735.0091
1225 -193.517468 0.781E-04 0.316968 0.824E-03 0.004886 0.765E-05 17737.6307
1226 -193.517468 0.781E-04 0.316968 0.823E-03 0.004886 0.765E-05 17757.7822
1231 -193.517472 0.780E-04 0.317006 0.822E-03 0.004887 0.764E-05 17772.0982
1235 -193.517469 0.778E-04 0.316985 0.821E-03 0.004886 0.762E-05 17789.0873
1236 -193.517471 0.778E-04 0.317003 0.820E-03 0.004887 0.762E-05 17799.2542
1239 -193.517469 0.776E-04 0.316991 0.819E-03 0.004886 0.760E-05 17808.3288
1242 -193.517467 0.776E-04 0.316965 0.818E-03 0.004886 0.760E-05 17831.7751
1246 -193.517468 0.774E-04 0.316978 0.816E-03 0.004886 0.758E-05 17845.6804
1251 -193.517466 0.771E-04 0.316961 0.813E-03 0.004886 0.755E-05 17858.8048
1252 -193.517469 0.771E-04 0.316983 0.813E-03 0.004886 0.755E-05 17902.2456
1267 -193.517455 0.766E-04 0.316830 0.808E-03 0.004885 0.750E-05 17906.9488
1269 -193.517452 0.765E-04 0.316804 0.806E-03 0.004885 0.749E-05 17908.1308
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.885014253585857E-003
-------
.. >>>>> [ RES MEM : 19.591316 GB ] [ VIRT MEM : 33.394459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172973.206227 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971460
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.591316 GB ] [ VIRT MEM : 33.394459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 172973.700161 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971460
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9457691460737029
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.47882008
# PT2 -0.03863462 0.00007640
# rPT2 -0.03844681 0.00007603
#
# E+PT2 -193.51745470 0.00007640
# E+rPT2 -193.51726688 0.00007603
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 2.755864434443380E-003
E = -193.478820077588
Variance = 0.316828324504429 +/- 8.054564929118871E-004
PT norm = 6.989287698747175E-002 +/- 5.354396306686002E-005
PT2 = -3.863461974692667E-002 +/- 7.639963815152186E-005
rPT2 = -3.844680654893028E-002 +/- 7.602823911974686E-005
E+PT2 = -193.517454697335 +/- 7.639963815152186E-005
E+rPT2 = -193.517266884137 +/- 7.602823911974686E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.039920298941
Vee = 219.301111899047
Vecp = 0.000000000000000E+000
T = 193.369972345263
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0436 -193.54699735
-0.0491 -193.54628573
-0.0546 -193.54703363
-0.0604 -193.54750305
-0.0671 -193.54696901
-0.0741 -193.54729557
-0.0837 -193.54683062
=========== ===================
* Number of unique alpha determinants 1657052
* Number of unique beta determinants 1656979
.. >>>>> [ RES MEM : 24.155888 GB ] [ VIRT MEM : 41.195267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174054.309598 s ] [ CPU TIME: ************** 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) 67.44790019467473
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4788200776 0.002756 0.111E-02
1 -193.4873401980 0.002525 0.118E-03
2 -193.4875651073 0.002635 0.133E-04
3 -193.4875949585 0.002665 0.111E-05
4 -193.4876006636 0.002663 0.238E-06
5 -193.4876021530 0.002655 0.726E-07
6 -193.4876025842 0.002649 0.222E-07
7 -193.4876027164 0.002645 0.710E-08
8 -193.4876027576 0.002642 0.219E-08
9 -193.4876027703 0.002641 0.665E-09
10 -193.4876027742 0.002639 0.204E-09
11 -193.4876027755 0.002639 0.688E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 69.793720 GB ] [ VIRT MEM : 97.563221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183209.879834 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.856163 GB ] [ VIRT MEM : 40.844452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183214.039653 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.4876027755040
* S^2 of state 1 0.2638622110067382E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.847538 GB ] [ VIRT MEM : 40.844452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183475.261829 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942951
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.121181 GB ] [ VIRT MEM : 35.535309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183490.507469 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942951
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4876027755040
.. >>>>> [ RES MEM : 28.465637 GB ] [ VIRT MEM : 42.269691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183514.997997 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942951
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.465637 GB ] [ VIRT MEM : 42.269691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183515.973263 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942951
* pt2_n_tasks_max 638
* Number of tasks 42731099
* Number of fragmented tasks 20886
* Number of threads for PT2 128
* Memory (Gb) 46.17832437071949
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.522863 0.723E-03 0.299650 0.122E-01 0.004333 0.473E-04 2671.7143
4 -193.522998 0.506E-03 0.301961 0.860E-02 0.004337 0.317E-04 3229.2022
5 -193.523578 0.732E-03 0.309167 0.101E-01 0.004379 0.513E-04 3657.1766
6 -193.523569 0.592E-03 0.307874 0.825E-02 0.004390 0.435E-04 4137.3622
7 -193.523775 0.540E-03 0.311775 0.802E-02 0.004394 0.367E-04 4484.9106
8 -193.523204 0.754E-03 0.305285 0.968E-02 0.004344 0.599E-04 4960.6539
9 -193.522523 0.969E-03 0.298127 0.113E-01 0.004277 0.872E-04 5435.7368
10 -193.522390 0.875E-03 0.296319 0.102E-01 0.004266 0.786E-04 5539.3799
11 -193.522548 0.805E-03 0.297417 0.930E-02 0.004287 0.740E-04 5584.7717
12 -193.522400 0.750E-03 0.295448 0.871E-02 0.004276 0.684E-04 5882.8440
13 -193.522921 0.870E-03 0.300738 0.965E-02 0.004330 0.832E-04 5999.3879
14 -193.522511 0.906E-03 0.296619 0.986E-02 0.004288 0.878E-04 6318.5927
15 -193.522407 0.849E-03 0.295201 0.928E-02 0.004282 0.819E-04 6597.3276
16 -193.522217 0.818E-03 0.293078 0.894E-02 0.004264 0.789E-04 6638.4768
17 -193.522188 0.768E-03 0.292223 0.844E-02 0.004266 0.740E-04 6719.6083
18 -193.522059 0.735E-03 0.290984 0.805E-02 0.004251 0.713E-04 6920.0149
19 -193.522064 0.695E-03 0.291376 0.762E-02 0.004249 0.675E-04 7275.7518
20 -193.522188 0.671E-03 0.292564 0.732E-02 0.004262 0.653E-04 7634.8346
21 -193.522174 0.638E-03 0.292247 0.697E-02 0.004262 0.621E-04 7669.6752
22 -193.522132 0.610E-03 0.291807 0.666E-02 0.004258 0.594E-04 7805.2677
23 -193.522084 0.585E-03 0.291170 0.639E-02 0.004255 0.568E-04 7861.6221
24 -193.521886 0.594E-03 0.289046 0.648E-02 0.004236 0.576E-04 8044.2508
25 -193.521716 0.592E-03 0.287275 0.645E-02 0.004220 0.574E-04 8155.1207
26 -193.521688 0.569E-03 0.286906 0.620E-02 0.004218 0.551E-04 8228.4666
27 -193.521520 0.573E-03 0.285153 0.622E-02 0.004202 0.556E-04 8541.0401
28 -193.521497 0.553E-03 0.284745 0.602E-02 0.004202 0.536E-04 8804.8440
29 -193.521471 0.535E-03 0.284434 0.582E-02 0.004200 0.517E-04 9049.1121
30 -193.521520 0.518E-03 0.285277 0.568E-02 0.004201 0.498E-04 9358.3414
31 -193.521426 0.510E-03 0.284054 0.563E-02 0.004194 0.486E-04 9440.6964
32 -193.521322 0.504E-03 0.283244 0.551E-02 0.004182 0.487E-04 9636.7284
33 -193.521292 0.490E-03 0.282777 0.536E-02 0.004181 0.472E-04 9727.1322
34 -193.521256 0.477E-03 0.282483 0.521E-02 0.004177 0.461E-04 10011.1373
35 -193.521237 0.463E-03 0.282266 0.506E-02 0.004174 0.448E-04 10093.3462
36 -193.521275 0.451E-03 0.282554 0.492E-02 0.004179 0.439E-04 10183.1807
37 -193.521247 0.440E-03 0.282345 0.478E-02 0.004175 0.428E-04 10327.6044
38 -193.521128 0.444E-03 0.281178 0.480E-02 0.004162 0.435E-04 10346.1546
39 -193.521125 0.432E-03 0.280994 0.467E-02 0.004164 0.424E-04 10437.3683
40 -193.521211 0.430E-03 0.282262 0.473E-02 0.004169 0.416E-04 10506.8879
41 -193.521185 0.420E-03 0.282032 0.462E-02 0.004166 0.407E-04 10719.0028
42 -193.521127 0.414E-03 0.281487 0.454E-02 0.004159 0.402E-04 10884.8128
43 -193.521178 0.407E-03 0.282104 0.447E-02 0.004164 0.395E-04 11128.1284
44 -193.521186 0.398E-03 0.282226 0.437E-02 0.004164 0.386E-04 11153.2629
45 -193.521262 0.396E-03 0.282967 0.434E-02 0.004172 0.386E-04 11261.8006
46 -193.521273 0.388E-03 0.283026 0.424E-02 0.004174 0.379E-04 11277.8899
47 -193.521225 0.383E-03 0.282570 0.417E-02 0.004168 0.375E-04 11486.8888
48 -193.521309 0.380E-03 0.283374 0.413E-02 0.004176 0.373E-04 11557.9396
49 -193.521307 0.372E-03 0.283362 0.405E-02 0.004176 0.365E-04 11622.1648
50 -193.521316 0.365E-03 0.283493 0.397E-02 0.004176 0.358E-04 11739.9297
51 -193.521268 0.360E-03 0.282910 0.393E-02 0.004172 0.350E-04 11818.0788
52 -193.521226 0.355E-03 0.282480 0.388E-02 0.004168 0.345E-04 11942.7503
53 -193.521226 0.348E-03 0.282568 0.380E-02 0.004167 0.339E-04 11959.2209
54 -193.521163 0.348E-03 0.281885 0.380E-02 0.004161 0.339E-04 12070.0415
55 -193.521162 0.342E-03 0.281849 0.373E-02 0.004162 0.332E-04 12147.4917
56 -193.521185 0.336E-03 0.281947 0.366E-02 0.004165 0.329E-04 12192.9698
57 -193.521122 0.336E-03 0.281299 0.366E-02 0.004159 0.328E-04 12213.3252
58 -193.521083 0.333E-03 0.280838 0.362E-02 0.004156 0.324E-04 12317.4584
60 -193.520993 0.328E-03 0.279823 0.357E-02 0.004148 0.318E-04 12388.9385
61 -193.520985 0.322E-03 0.279618 0.352E-02 0.004148 0.313E-04 12454.7334
62 -193.521090 0.334E-03 0.280822 0.367E-02 0.004157 0.321E-04 12560.6195
63 -193.521169 0.337E-03 0.281811 0.374E-02 0.004163 0.320E-04 12652.5978
64 -193.521170 0.332E-03 0.281891 0.368E-02 0.004163 0.315E-04 12700.5689
65 -193.521117 0.331E-03 0.281322 0.367E-02 0.004157 0.315E-04 12724.0179
66 -193.521148 0.328E-03 0.281890 0.366E-02 0.004158 0.310E-04 12751.4385
67 -193.521163 0.323E-03 0.281922 0.360E-02 0.004161 0.306E-04 12821.9610
68 -193.521152 0.319E-03 0.281734 0.355E-02 0.004161 0.302E-04 12942.6631
69 -193.521193 0.317E-03 0.282226 0.353E-02 0.004164 0.299E-04 12960.3234
70 -193.521131 0.318E-03 0.281552 0.355E-02 0.004158 0.300E-04 13035.8117
71 -193.521183 0.317E-03 0.282056 0.354E-02 0.004164 0.299E-04 13165.2556
73 -193.521269 0.314E-03 0.282925 0.350E-02 0.004173 0.297E-04 13195.1322
74 -193.521215 0.315E-03 0.282362 0.349E-02 0.004168 0.297E-04 13268.6382
75 -193.521185 0.312E-03 0.282056 0.346E-02 0.004165 0.295E-04 13284.2345
76 -193.521144 0.311E-03 0.281624 0.344E-02 0.004161 0.294E-04 13364.7941
77 -193.521081 0.313E-03 0.280959 0.346E-02 0.004155 0.296E-04 13440.9806
78 -193.521106 0.310E-03 0.281233 0.343E-02 0.004157 0.293E-04 13510.8458
79 -193.521127 0.307E-03 0.281465 0.339E-02 0.004159 0.290E-04 13517.7354
80 -193.521175 0.307E-03 0.282032 0.340E-02 0.004163 0.289E-04 13593.1087
81 -193.521164 0.303E-03 0.281874 0.336E-02 0.004162 0.285E-04 13631.8063
82 -193.521176 0.300E-03 0.281958 0.332E-02 0.004164 0.282E-04 13718.8396
84 -193.521094 0.298E-03 0.281184 0.329E-02 0.004155 0.283E-04 13787.2709
85 -193.521114 0.296E-03 0.281433 0.326E-02 0.004156 0.280E-04 13805.0741
86 -193.521205 0.306E-03 0.282438 0.338E-02 0.004164 0.288E-04 13909.9096
87 -193.521184 0.303E-03 0.282305 0.334E-02 0.004161 0.286E-04 13980.5733
89 -193.521221 0.301E-03 0.282706 0.330E-02 0.004164 0.285E-04 14025.8435
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1666 -193.521154 0.700E-04 0.281584 0.740E-03 0.004160 0.683E-05 39005.7864
1676 -193.521161 0.698E-04 0.281660 0.738E-03 0.004161 0.681E-05 39043.4269
1683 -193.521154 0.697E-04 0.281599 0.737E-03 0.004160 0.680E-05 39063.3223
1684 -193.521156 0.696E-04 0.281620 0.737E-03 0.004160 0.680E-05 39073.7782
1685 -193.521155 0.696E-04 0.281604 0.737E-03 0.004160 0.679E-05 39078.9063
1690 -193.521149 0.695E-04 0.281540 0.736E-03 0.004159 0.678E-05 39119.1242
1691 -193.521148 0.695E-04 0.281531 0.735E-03 0.004159 0.678E-05 39133.3660
1693 -193.521149 0.695E-04 0.281550 0.735E-03 0.004159 0.678E-05 39150.8079
1695 -193.521148 0.694E-04 0.281534 0.735E-03 0.004159 0.678E-05 39166.5264
1697 -193.521146 0.694E-04 0.281519 0.735E-03 0.004159 0.677E-05 39172.7603
1700 -193.521148 0.694E-04 0.281551 0.735E-03 0.004159 0.677E-05 39207.3633
1702 -193.521145 0.693E-04 0.281524 0.734E-03 0.004159 0.676E-05 39213.0037
1706 -193.521143 0.689E-04 0.281493 0.729E-03 0.004159 0.672E-05 39228.0080
1709 -193.521141 0.688E-04 0.281473 0.728E-03 0.004158 0.671E-05 39249.7741
1715 -193.521137 0.686E-04 0.281428 0.726E-03 0.004158 0.669E-05 39287.0752
1718 -193.521135 0.685E-04 0.281414 0.726E-03 0.004158 0.668E-05 39304.7051
1720 -193.521137 0.685E-04 0.281435 0.725E-03 0.004158 0.668E-05 39317.1824
1723 -193.521134 0.684E-04 0.281398 0.724E-03 0.004158 0.667E-05 39342.9794
1727 -193.521134 0.683E-04 0.281401 0.724E-03 0.004158 0.666E-05 39378.7012
1730 -193.521134 0.683E-04 0.281393 0.723E-03 0.004158 0.666E-05 39396.2275
1733 -193.521130 0.682E-04 0.281354 0.722E-03 0.004157 0.665E-05 39414.2208
1734 -193.521133 0.682E-04 0.281385 0.722E-03 0.004158 0.666E-05 39418.3719
1741 -193.521136 0.682E-04 0.281419 0.722E-03 0.004158 0.666E-05 39455.4190
1745 -193.521139 0.681E-04 0.281456 0.721E-03 0.004158 0.665E-05 39492.9614
1751 -193.521140 0.680E-04 0.281472 0.720E-03 0.004158 0.664E-05 39507.5862
1753 -193.521139 0.680E-04 0.281461 0.720E-03 0.004158 0.663E-05 39512.8526
1760 -193.521138 0.678E-04 0.281463 0.718E-03 0.004158 0.661E-05 39562.6417
1764 -193.521142 0.677E-04 0.281502 0.716E-03 0.004158 0.660E-05 39567.4168
1766 -193.521144 0.676E-04 0.281517 0.716E-03 0.004159 0.660E-05 39582.0309
1767 -193.521145 0.676E-04 0.281531 0.715E-03 0.004159 0.659E-05 39588.1285
1770 -193.521147 0.676E-04 0.281552 0.715E-03 0.004159 0.659E-05 39624.2217
1772 -193.521150 0.676E-04 0.281588 0.716E-03 0.004159 0.659E-05 39643.9867
1773 -193.521148 0.676E-04 0.281569 0.716E-03 0.004159 0.659E-05 39660.1644
1775 -193.521149 0.675E-04 0.281584 0.715E-03 0.004159 0.658E-05 39661.2031
1779 -193.521147 0.674E-04 0.281559 0.714E-03 0.004159 0.657E-05 39676.8050
1781 -193.521146 0.673E-04 0.281550 0.713E-03 0.004159 0.657E-05 39682.3231
1786 -193.521151 0.673E-04 0.281605 0.712E-03 0.004159 0.656E-05 39720.7401
1787 -193.521148 0.673E-04 0.281573 0.713E-03 0.004159 0.656E-05 39735.2454
1789 -193.521152 0.673E-04 0.281612 0.713E-03 0.004159 0.656E-05 39737.7503
1792 -193.521154 0.672E-04 0.281634 0.712E-03 0.004159 0.656E-05 39753.2649
1793 -193.521154 0.672E-04 0.281632 0.712E-03 0.004159 0.655E-05 39758.3848
1798 -193.521157 0.671E-04 0.281662 0.710E-03 0.004160 0.654E-05 39802.8524
1799 -193.521158 0.670E-04 0.281668 0.710E-03 0.004160 0.654E-05 39893.4039
1826 -193.521152 0.664E-04 0.281616 0.703E-03 0.004159 0.648E-05 39902.7696
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.159137009707714E-003
-------
.. >>>>> [ RES MEM : 27.957474 GB ] [ VIRT MEM : 43.782513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223713.120496 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942951
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.957474 GB ] [ VIRT MEM : 43.782513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223714.075741 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942951
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9531217540716834
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.48760278
# PT2 -0.03354874 0.00006630
# rPT2 -0.03340979 0.00006602
#
# E+PT2 -193.52115152 0.00006630
# E+rPT2 -193.52101256 0.00006602
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 2.638622110067382E-003
E = -193.487602775504
Variance = 0.281604072104084 +/- 7.019505437146352E-004
PT norm = 6.449137159114941E-002 +/- 5.015003242217761E-005
PT2 = -3.354874316907255E-002 +/- 6.629794095205780E-005
rPT2 = -3.340978728628371E-002 +/- 6.602334083170013E-005
E+PT2 = -193.521151518673 +/- 6.629794095205780E-005
E+rPT2 = -193.521012562790 +/- 6.602334083170013E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.049409696955
Vee = 219.283641693648
Vecp = 0.000000000000000E+000
T = 193.388149250760
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0384 -193.54585708
-0.0436 -193.54638727
-0.0491 -193.54621073
-0.0546 -193.54670169
-0.0604 -193.54710007
-0.0671 -193.54681148
-0.0741 -193.54708636
=========== ===================
* Number of unique alpha determinants 2862414
* Number of unique beta determinants 2862385
.. >>>>> [ RES MEM : 46.046925 GB ] [ VIRT MEM : 67.245857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228382.320862 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 132.5247658155859
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4876027755 0.002639 0.103E-02
1 -193.4956118511 0.002329 0.117E-03
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