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Ec/output/cyclopentadiene_opt.fci.out
Anthony Scemama 7ef7e80094 Outputs
2021-07-30 11:29:51 +02:00

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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_opt
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 19/06/2021 02:57:49
===============
Quantum Package
===============
Git Commit: Merge branch 'master' into dev
Git Date : Sat Jun 19 00:36:08 2021 +0200
Git SHA1 : 50111861f21670f8006ee5e5bece89a713b5d9b6
EZFIO Dir : cyclopentadiene_opt
Task server running : tcp://10.131.14.218:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.015263 GB ] [ VIRT MEM : 0.202171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000310 s ] [ CPU TIME: 0.046676 s ] <<<<< ..
* mo_num 100
MO map initialized: 12753775
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018845 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221083 s ] [ CPU TIME: 0.385976 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.504476 s ] [ CPU TIME: 35.741667 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.597274 s ] [ CPU TIME: 47.528262 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018993 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.715111 s ] [ CPU TIME: 49.072662 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.918317 s ] [ CPU TIME: 74.850392 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019218 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.919191 s ] [ CPU TIME: 74.964439 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.224713 s ] [ CPU TIME: 109.401104 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.232492 s ] [ CPU TIME: 110.389395 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019321 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.488178 s ] [ CPU TIME: 126.557414 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019375 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.906144 s ] [ CPU TIME: 160.164634 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019508 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.907378 s ] [ CPU TIME: 160.165374 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019554 GB ] [ VIRT MEM : 8.645393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.166202 s ] [ CPU TIME: 168.832356 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.021988 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.314799 s ] [ CPU TIME: 184.280683 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.321999 s ] [ CPU TIME: 185.197345 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022224 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.535481 s ] [ CPU TIME: 212.303313 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022236 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.834201 s ] [ CPU TIME: 250.243053 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022259 GB ] [ VIRT MEM : 8.809608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.970323 s ] [ CPU TIME: 267.530362 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 : 494.149450000000 s
wall time : 4.83415102958679 s ( x 102.220523722909 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.176239 GB ] [ VIRT MEM : 9.010166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.551491 s ] [ CPU TIME: 543.250040 s ] <<<<< ..
Read mo_coef
Buffers : 34.28730 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.960262 GB ] [ VIRT MEM : 12.222919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.904809 s ] [ CPU TIME: 568.620990 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.960262 GB ] [ VIRT MEM : 12.222919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.905768 s ] [ CPU TIME: 568.746028 s ] <<<<< ..
20.95238 % in 2.90708804130554 s 129.466529846191 MB
Molecular integrals provided:
Size of MO map 129.466529846191 MB
Number of MO integrals: 12753775
cpu time : 383.318258000000 s
wall time : 3.99924802780151 s ( x 95.8475831794608 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.463566 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.642756 s ] [ CPU TIME: 938.454229 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.463768 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.691542 s ] [ CPU TIME: 944.650671 s ] <<<<< ..
* mo_label MCSCF
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.463768 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.704157 s ] [ CPU TIME: 946.254388 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.463768 GB ] [ VIRT MEM : 9.305725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.705122 s ] [ CPU TIME: 946.377400 s ] <<<<< ..
* Dimension of the psi arrays 163840
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.468494 GB ] [ VIRT MEM : 9.310619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.710217 s ] [ CPU TIME: 947.028122 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.469414 GB ] [ VIRT MEM : 9.310619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.844031 s ] [ CPU TIME: 950.966131 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.469414 GB ] [ VIRT MEM : 9.310619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.844926 s ] [ CPU TIME: 950.966402 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.345985 GB ] [ VIRT MEM : 11.200535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.219075 s ] [ CPU TIME: 993.236940 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.345985 GB ] [ VIRT MEM : 11.200535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.219882 s ] [ CPU TIME: 993.278271 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.345985 GB ] [ VIRT MEM : 11.200535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.365198 s ] [ CPU TIME: 994.220540 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.351963 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.583986 s ] [ CPU TIME: 1021.845164 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.351963 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.584825 s ] [ CPU TIME: 1021.954088 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.698109 s ] [ CPU TIME: 1036.450260 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.699176 s ] [ CPU TIME: 1036.586114 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.699503 s ] [ CPU TIME: 1036.627607 s ] <<<<< ..
* Nuclear repulsion energy 156.8900159770432
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.352806 GB ] [ VIRT MEM : 11.256020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.700602 s ] [ CPU TIME: 1036.767686 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.362041 GB ] [ VIRT MEM : 11.263847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.223618 s ] [ CPU TIME: 1085.345535 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.263981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.885462 s ] [ CPU TIME: 1158.730446 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.887205 s ] [ CPU TIME: 1158.902833 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.888393 s ] [ CPU TIME: 1159.052948 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.889594 s ] [ CPU TIME: 1159.208267 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.890555 s ] [ CPU TIME: 1159.330791 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.891567 s ] [ CPU TIME: 1159.460019 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.892665 s ] [ CPU TIME: 1159.600104 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.893726 s ] [ CPU TIME: 1159.734909 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.894678 s ] [ CPU TIME: 1159.856237 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.362823 GB ] [ VIRT MEM : 11.268875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.895623 s ] [ CPU TIME: 1159.976911 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: csf_based ] <<<<< ..
.. >>>>> [ RES MEM : 1.410042 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.909595 s ] [ CPU TIME: 1161.670357 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.410042 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.910748 s ] [ CPU TIME: 1161.817517 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.410042 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.911800 s ] [ CPU TIME: 1161.952186 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.410236 GB ] [ VIRT MEM : 11.312862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.919907 s ] [ CPU TIME: 1162.983313 s ] <<<<< ..
* Energy of state 1 -192.8055255968646
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.680399 s ] [ CPU TIME: 1285.223111 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.681565 s ] [ CPU TIME: 1285.223568 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.683123 s ] [ CPU TIME: 1285.375518 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.410320 GB ] [ VIRT MEM : 11.313053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.684344 s ] [ CPU TIME: 1285.529801 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.410820 GB ] [ VIRT MEM : 11.328991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.685121 s ] [ CPU TIME: 1285.631547 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.411049 GB ] [ VIRT MEM : 11.336445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.686371 s ] [ CPU TIME: 1285.787615 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8055255968646
* 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 : 1.415138 GB ] [ VIRT MEM : 11.343555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.245660 s ] [ CPU TIME: 1312.158562 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.385112 s ] [ CPU TIME: 1312.296924 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.385761 s ] [ CPU TIME: 1312.297186 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.386472 s ] [ CPU TIME: 1312.297434 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.415630 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.387052 s ] [ CPU TIME: 1312.297682 s ] <<<<< ..
Overlap of perturbed states:
0.419359570482175
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4704345012578115E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.80552560
# PT2 -0.84700752 0.00000000
# rPT2 -0.59675331 0.00000000
#
# E+PT2 -193.65253311 0.00000000
# E+rPT2 -193.40227890 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.805525596865
Variance = 2.08761505420938 +/- 0.000000000000000E+000
PT norm = 0.647579779241273 +/- 0.000000000000000E+000
PT2 = -0.847007516022861 +/- 0.000000000000000E+000
rPT2 = -0.596753305954122 +/- 0.000000000000000E+000
E+PT2 = -193.652533112888 +/- 0.000000000000000E+000
E+rPT2 = -193.402278902819 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.415916 GB ] [ VIRT MEM : 11.355274 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.746115 s ] [ CPU TIME: 1312.661305 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 = -762.937757522529
Vee = 220.398965122820
Vecp = 0.000000000000000E+000
T = 192.843250825801
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.428024 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.775168 s ] [ CPU TIME: 1368.601321 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.428028 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.780062 s ] [ CPU TIME: 1369.218248 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.428028 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.784571 s ] [ CPU TIME: 1369.783972 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.428028 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.826671 s ] [ CPU TIME: 1375.108351 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.429886 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.880215 s ] [ CPU TIME: 1381.914549 s ] <<<<< ..
* Energy of state 1 -192.8790757890470
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.430103 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.945463 s ] [ CPU TIME: 1390.176677 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 : 1.430103 GB ] [ VIRT MEM : 11.390430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.946368 s ] [ CPU TIME: 1390.295387 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8790757890470
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.284471516337530
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1157913292526968
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.87907579
# PT2 -0.69401124 0.00000000
# rPT2 -0.54030878 0.00000000
#
# E+PT2 -193.57308703 0.00000000
# E+rPT2 -193.41938457 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.879075789047
Variance = 1.91859873303390 +/- 0.000000000000000E+000
PT norm = 0.533358712629249 +/- 0.000000000000000E+000
PT2 = -0.694011238179262 +/- 0.000000000000000E+000
rPT2 = -0.540308780188545 +/- 0.000000000000000E+000
E+PT2 = -193.573087027226 +/- 0.000000000000000E+000
E+rPT2 = -193.419384569236 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.133634844126
Vee = 220.362134703339
Vecp = 0.000000000000000E+000
T = 193.002408374697
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5968 -193.58312661
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.448349 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.009356 s ] [ CPU TIME: 1567.068730 s ] <<<<< ..
* Energy of state 1 -192.9351750502795
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.448357 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.373103 s ] [ CPU TIME: 1700.271417 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 : 1.448357 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.374418 s ] [ CPU TIME: 1700.360183 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9351750502795
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.233551888253636
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2060519780799976
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.93517505
# PT2 -0.60294986 0.00000000
# rPT2 -0.48879165 0.00000000
#
# E+PT2 -193.53812491 0.00000000
# E+rPT2 -193.42396670 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.935175050279
Variance = 1.76669577982622 +/- 0.000000000000000E+000
PT norm = 0.483272064425036 +/- 0.000000000000000E+000
PT2 = -0.602949864073703 +/- 0.000000000000000E+000
rPT2 = -0.488791651016246 +/- 0.000000000000000E+000
E+PT2 = -193.538124914353 +/- 0.000000000000000E+000
E+rPT2 = -193.423966701296 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.157999897860
Vee = 220.267317298649
Vecp = 0.000000000000000E+000
T = 193.065491571889
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5403 -193.46744171
-0.5968 -193.52495975
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.456619 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.921274 s ] [ CPU TIME: 1877.275592 s ] <<<<< ..
* Energy of state 1 -192.9994762590835
* S^2 of state 1 0.2136585858090189E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.456924 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.338702 s ] [ CPU TIME: 2048.404509 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 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.456924 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.339610 s ] [ CPU TIME: 2048.495434 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9994762590835
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.181336907181604
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3093168949504009
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.99947626
# PT2 -0.50424079 0.00000000
# rPT2 -0.42683911 0.00000000
#
# E+PT2 -193.50371705 0.00000000
# E+rPT2 -193.42631536 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.136585858090189E-002
E = -192.999476259083
Variance = 1.58828450139946 +/- 0.000000000000000E+000
PT norm = 0.425836714224600 +/- 0.000000000000000E+000
PT2 = -0.504240788697731 +/- 0.000000000000000E+000
rPT2 = -0.426839105451071 +/- 0.000000000000000E+000
E+PT2 = -193.503717047781 +/- 0.000000000000000E+000
E+rPT2 = -193.426315364535 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.175173407064
Vee = 220.159928900061
Vecp = 0.000000000000000E+000
T = 193.125752270876
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4888 -193.44249713
-0.5403 -193.45249007
-0.5968 -193.48761704
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.457924 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.224841 s ] [ CPU TIME: 2228.858055 s ] <<<<< ..
* Energy of state 1 -193.0326710826486
* S^2 of state 1 0.5639854574480871E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.457970 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.866884 s ] [ CPU TIME: 2399.976198 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 32
* Number of unique alpha determinants 32
.. >>>>> [ RES MEM : 1.457970 GB ] [ VIRT MEM : 11.399021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.868103 s ] [ CPU TIME: 2400.083336 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0326710826486
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.163628894104285
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3590261503683471
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.03267108
# PT2 -0.46607661 0.00000000
# rPT2 -0.40053716 0.00000000
#
# E+PT2 -193.49874770 0.00000000
# E+rPT2 -193.43320824 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 5.639854574480871E-003
E = -193.032671082649
Variance = 1.50320904523829 +/- 0.000000000000000E+000
PT norm = 0.404510684783833 +/- 0.000000000000000E+000
PT2 = -0.466076612487681 +/- 0.000000000000000E+000
rPT2 = -0.400537159956352 +/- 0.000000000000000E+000
E+PT2 = -193.498747695136 +/- 0.000000000000000E+000
E+rPT2 = -193.433208242605 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.140653332318
Vee = 220.089619179962
Vecp = 0.000000000000000E+000
T = 193.128347092663
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4268 -193.53817591
-0.4888 -193.46851606
-0.5403 -193.46584859
-0.5968 -193.48750016
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.460178 GB ] [ VIRT MEM : 11.402283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.013481 s ] [ CPU TIME: 2588.026679 s ] <<<<< ..
* Energy of state 1 -193.0656919349127
* S^2 of state 1 0.2633511383434008E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.460426 GB ] [ VIRT MEM : 11.402412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.885231 s ] [ CPU TIME: 2759.180474 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 47
* Number of unique alpha determinants 47
.. >>>>> [ RES MEM : 1.460426 GB ] [ VIRT MEM : 11.402412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.886702 s ] [ CPU TIME: 2759.301380 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0656919349127
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.141560392502791
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4098816526248358
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.06569193
# PT2 -0.42300069 0.00000000
# rPT2 -0.37054605 0.00000000
#
# E+PT2 -193.48869263 0.00000000
# E+rPT2 -193.43623799 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.633511383434008E-002
E = -193.065691934913
Variance = 1.41837921705561 +/- 0.000000000000000E+000
PT norm = 0.376245122895687 +/- 0.000000000000000E+000
PT2 = -0.423000694663771 +/- 0.000000000000000E+000
rPT2 = -0.370546050337619 +/- 0.000000000000000E+000
E+PT2 = -193.488692629576 +/- 0.000000000000000E+000
E+rPT2 = -193.436237985250 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.135920152451
Vee = 220.037042089015
Vecp = 0.000000000000000E+000
T = 193.143170151480
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4005 -193.47367105
-0.4268 -193.50160697
-0.4888 -193.47495967
-0.5403 -193.47062970
-0.5968 -193.48600313
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.472622 GB ] [ VIRT MEM : 11.407173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.303548 s ] [ CPU TIME: 2936.969104 s ] <<<<< ..
* Energy of state 1 -193.1055305498875
* S^2 of state 1 0.3653855638158782E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.472748 GB ] [ VIRT MEM : 11.407173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.599442 s ] [ CPU TIME: 3108.033112 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 72
* Number of unique alpha determinants 72
.. >>>>> [ RES MEM : 1.472748 GB ] [ VIRT MEM : 11.407173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.600386 s ] [ CPU TIME: 3108.133150 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1055305498875
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.119278693509191
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4687875780496979
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.10553055
# PT2 -0.37695968 0.00000000
# rPT2 -0.33678804 0.00000000
#
# E+PT2 -193.48249023 0.00000000
# E+rPT2 -193.44231859 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.653855638158782E-002
E = -193.105530549887
Variance = 1.32636145425620 +/- 0.000000000000000E+000
PT norm = 0.345367476044272 +/- 0.000000000000000E+000
PT2 = -0.376959678367761 +/- 0.000000000000000E+000
rPT2 = -0.336788040863985 +/- 0.000000000000000E+000
E+PT2 = -193.482490228255 +/- 0.000000000000000E+000
E+rPT2 = -193.442318590751 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.137530333439
Vee = 219.974274821022
Vecp = 0.000000000000000E+000
T = 193.167708985487
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3705 -193.50298198
-0.4005 -193.49031636
-0.4268 -193.49943728
-0.4888 -193.48245887
-0.5403 -193.47677666
-0.5968 -193.48711427
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.488281 GB ] [ VIRT MEM : 11.412819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.256413 s ] [ CPU TIME: 3360.510952 s ] <<<<< ..
* Energy of state 1 -193.1489332116867
* S^2 of state 1 0.2840066762161767E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.488407 GB ] [ VIRT MEM : 11.412819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.614232 s ] [ CPU TIME: 3531.560427 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 148
* Number of unique alpha determinants 148
.. >>>>> [ RES MEM : 1.488407 GB ] [ VIRT MEM : 11.412819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.615947 s ] [ CPU TIME: 3531.717208 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1489332116867
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.101119469229103
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5307375301190346
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.14893321
# PT2 -0.33161352 0.00000000
# rPT2 -0.30116034 0.00000000
#
# E+PT2 -193.48054673 0.00000000
# E+rPT2 -193.45009356 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.840066762161767E-002
E = -193.148933211687
Variance = 1.21006247727607 +/- 0.000000000000000E+000
PT norm = 0.317992876066592 +/- 0.000000000000000E+000
PT2 = -0.331613519204321 +/- 0.000000000000000E+000
rPT2 = -0.301160344968276 +/- 0.000000000000000E+000
E+PT2 = -193.480546730891 +/- 0.000000000000000E+000
E+rPT2 = -193.450093556655 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.126855151694
Vee = 219.901956495807
Vecp = 0.000000000000000E+000
T = 193.185949467157
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3368 -193.51581522
-0.3705 -193.51006931
-0.4005 -193.50102990
-0.4268 -193.50367996
-0.4888 -193.49058959
-0.5403 -193.48404635
-0.5968 -193.49035072
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.504501 GB ] [ VIRT MEM : 11.427048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.291962 s ] [ CPU TIME: 3854.490100 s ] <<<<< ..
* Energy of state 1 -193.1903222002781
* S^2 of state 1 0.1559474794223225E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.504501 GB ] [ VIRT MEM : 11.427048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.720395 s ] [ CPU TIME: 4025.493339 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 248
* Number of unique alpha determinants 247
.. >>>>> [ RES MEM : 1.504501 GB ] [ VIRT MEM : 11.427048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.722145 s ] [ CPU TIME: 4025.651773 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1903222002781
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
8.409105738643427E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5869060264620869
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.19032220
# PT2 -0.29148228 0.00000000
# rPT2 -0.26887251 0.00000000
#
# E+PT2 -193.48180448 0.00000000
# E+rPT2 -193.45919471 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.559474794223225E-002
E = -193.190322200278
Variance = 1.11294110295169 +/- 0.000000000000000E+000
PT norm = 0.289984581290858 +/- 0.000000000000000E+000
PT2 = -0.291482281752023 +/- 0.000000000000000E+000
rPT2 = -0.268872508232601 +/- 0.000000000000000E+000
E+PT2 = -193.481804482030 +/- 0.000000000000000E+000
E+rPT2 = -193.459194708511 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.112303302208
Vee = 219.834715097398
Vecp = 0.000000000000000E+000
T = 193.197250027488
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3012 -193.53498330
-0.3368 -193.52548947
-0.3705 -193.51873311
-0.4005 -193.51078625
-0.4268 -193.51051111
-0.4888 -193.49918418
-0.5403 -193.49210038
=========== ===================
* Number of unique alpha determinants 442
* Number of unique beta determinants 442
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.767401 s ] [ CPU TIME: 4464.219655 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.832654 s ] [ CPU TIME: 4472.512581 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.869518 s ] [ CPU TIME: 4477.194868 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.940761 s ] [ CPU TIME: 4486.244050 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.521023 GB ] [ VIRT MEM : 11.442680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.941025 s ] [ CPU TIME: 4486.278381 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) 0.4256498068571091E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.1903222003 0.015595 0.154E-01
1 -193.2373939869 0.017569 0.110E-03
2 -193.2376733546 0.017396 0.196E-05
3 -193.2376788065 0.017345 0.431E-07
4 -193.2376789197 0.017348 0.114E-08
5 -193.2376789226 0.017350 0.229E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.522991 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.953206 s ] [ CPU TIME: 4487.835177 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.522991 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123.953502 s ] [ CPU TIME: 4487.872721 s ] <<<<< ..
* Energy of state 1 -193.2376789226258
* S^2 of state 1 0.1734966924726011E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.523243 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.162851 s ] [ CPU TIME: 4659.089442 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 51
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.523262 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.170729 s ] [ CPU TIME: 4659.202025 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.2376789226258
.. >>>>> [ RES MEM : 1.523262 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.174555 s ] [ CPU TIME: 4659.693695 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 51
.. >>>>> [ RES MEM : 1.523262 GB ] [ VIRT MEM : 11.442741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.181435 s ] [ CPU TIME: 4660.570919 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) 0.3415824323892593E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.484738 0.316E-03 0.991864 0.194E-02 0.067685 0.943E-04 1.6018
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.775559584004337E-002
-------
.. >>>>> [ RES MEM : 1.545273 GB ] [ VIRT MEM : 11.474888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.220072 s ] [ CPU TIME: 4913.044397 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 51
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.545273 GB ] [ VIRT MEM : 11.474888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.227474 s ] [ CPU TIME: 4913.579457 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6495632707129131
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.23767892
# PT2 -0.24733224 0.00015782
# rPT2 -0.23163750 0.00014780
#
# E+PT2 -193.48501116 0.00015782
# E+rPT2 -193.46931642 0.00014780
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.734966924726011E-002
E = -193.237678922626
Variance = 0.992615880086049 +/- 9.112397523390661E-004
PT norm = 0.260299050785905 +/- 7.267668065828874E-005
PT2 = -0.247332236161617 +/- 1.578191661075440E-004
rPT2 = -0.231637499372720 +/- 1.478045788028689E-004
E+PT2 = -193.485011158787 +/- 1.578191661075440E-004
E+rPT2 = -193.469316421998 +/- 1.478045788028689E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.119900771311
Vee = 219.766045783513
Vecp = 0.000000000000000E+000
T = 193.226160088130
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2689 -193.53228320
-0.3012 -193.53338979
-0.3368 -193.52895934
-0.3705 -193.52394356
-0.4005 -193.51768991
-0.4268 -193.51630538
-0.4888 -193.50679807
=========== ===================
* Number of unique alpha determinants 693
* Number of unique beta determinants 693
.. >>>>> [ RES MEM : 1.552734 GB ] [ VIRT MEM : 11.474888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.227999 s ] [ CPU TIME: 5047.225530 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) 0.7366888225078583E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.2376789226 0.017350 0.145E-01
1 -193.2848988051 0.013712 0.220E-03
2 -193.2854967017 0.013717 0.672E-05
3 -193.2855146695 0.013751 0.202E-06
4 -193.2855152481 0.013757 0.652E-08
5 -193.2855152661 0.013758 0.242E-09
6 -193.2855152668 0.013758 0.780E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.545387 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.250163 s ] [ CPU TIME: 5050.063988 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.545387 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.250463 s ] [ CPU TIME: 5050.103097 s ] <<<<< ..
* Energy of state 1 -193.2855152667620
* S^2 of state 1 0.1375822226811829E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.545609 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.214381 s ] [ CPU TIME: 5221.377109 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 65
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.545609 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.223040 s ] [ CPU TIME: 5221.543195 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.2855152667620
.. >>>>> [ RES MEM : 1.545750 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.227039 s ] [ CPU TIME: 5222.058703 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 65
.. >>>>> [ RES MEM : 1.545750 GB ] [ VIRT MEM : 11.471230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.232465 s ] [ CPU TIME: 5222.750949 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) 0.5871229320764541E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.490489 0.333E-03 0.876181 0.420E-02 0.052996 0.483E-05 2.5304
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.296148421121241E-002
-------
.. >>>>> [ RES MEM : 1.605679 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.218448 s ] [ CPU TIME: 5593.239309 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 65
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.605679 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.224458 s ] [ CPU TIME: 5593.566617 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7105070139021438
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.28551527
# PT2 -0.20472858 0.00017686
# rPT2 -0.19443122 0.00016796
#
# E+PT2 -193.49024385 0.00017686
# E+rPT2 -193.47994649 0.00016796
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.375822226811829E-002
E = -193.285515266762
Variance = 0.874732729621206 +/- 1.311275547768439E-003
PT norm = 0.230133622513557 +/- 6.553337665938146E-005
PT2 = -0.204728584948363 +/- 1.768602157020072E-004
rPT2 = -0.194431219012467 +/- 1.679645631430626E-004
E+PT2 = -193.490243851710 +/- 1.768602157020072E-004
E+rPT2 = -193.479946485775 +/- 1.679645631430626E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.091689630152
Vee = 219.678937099560
Vecp = 0.000000000000000E+000
T = 193.237221286787
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2316 -193.53549668
-0.2689 -193.53406123
-0.3012 -193.53408681
-0.3368 -193.53130393
-0.3705 -193.52759746
-0.4005 -193.52275357
-0.4268 -193.52105467
=========== ===================
* Number of unique alpha determinants 1216
* Number of unique beta determinants 1216
.. >>>>> [ RES MEM : 1.607086 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.399609 s ] [ CPU TIME: 5693.754788 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) 0.1369789615273476E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.2855152668 0.013758 0.126E-01
1 -193.3271916860 0.012104 0.175E-03
2 -193.3276949432 0.011921 0.467E-05
3 -193.3277088116 0.011845 0.173E-06
4 -193.3277092755 0.011829 0.795E-08
5 -193.3277092970 0.011830 0.377E-09
6 -193.3277092980 0.011830 0.183E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.610992 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.434585 s ] [ CPU TIME: 5698.231791 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.610992 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.434847 s ] [ CPU TIME: 5698.268693 s ] <<<<< ..
* Energy of state 1 -193.3277092980302
* S^2 of state 1 0.1183014734655445E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.069264 s ] [ CPU TIME: 5869.721822 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 76
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.075577 s ] [ CPU TIME: 5869.954359 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.3277092980302
.. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.078877 s ] [ CPU TIME: 5870.380872 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 76
.. >>>>> [ RES MEM : 1.611092 GB ] [ VIRT MEM : 11.534763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.083270 s ] [ CPU TIME: 5870.940575 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) 0.1078198865056038
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.494587 0.765E-03 0.763547 0.663E-02 0.040300 0.671E-04 4.2678
28 -193.495276 0.125E-03 0.766385 0.725E-03 0.040449 0.251E-04 5.4551
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.045656424960931E-002
-------
.. >>>>> [ RES MEM : 1.720329 GB ] [ VIRT MEM : 11.640461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.040051 s ] [ CPU TIME: 6616.523553 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 76
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.720329 GB ] [ VIRT MEM : 11.640461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.044669 s ] [ CPU TIME: 6616.672321 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7632879755204968
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.32770930
# PT2 -0.16759036 0.00011720
# rPT2 -0.16107386 0.00011265
#
# E+PT2 -193.49529966 0.00011720
# E+rPT2 -193.48878316 0.00011265
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.183014734655445E-002
E = -193.327709298030
Variance = 0.766391123987444 +/- 6.678874180677608E-004
PT norm = 0.201138172035070 +/- 6.064297465842584E-005
PT2 = -0.167590358375830 +/- 1.172030410986127E-004
rPT2 = -0.161073863277222 +/- 1.126457798679381E-004
E+PT2 = -193.495299656406 +/- 1.172030410986127E-004
E+rPT2 = -193.488783161307 +/- 1.126457798679381E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.069187909502
Vee = 219.600552618466
Vecp = 0.000000000000000E+000
T = 193.250910015963
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1944 -193.53145313
-0.2316 -193.53337819
-0.2689 -193.53331236
-0.3012 -193.53351480
-0.3368 -193.53183945
-0.3705 -193.52922395
-0.4005 -193.52556788
=========== ===================
* Number of unique alpha determinants 2224
* Number of unique beta determinants 2224
.. >>>>> [ RES MEM : 1.725124 GB ] [ VIRT MEM : 11.640461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.979923 s ] [ CPU TIME: 6767.280859 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) 0.2616045251488686E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3277092980 0.011830 0.999E-02
1 -193.3621303264 0.008869 0.153E-03
2 -193.3625772082 0.008759 0.572E-05
3 -193.3625932493 0.008770 0.256E-06
4 -193.3625940105 0.008764 0.135E-07
5 -193.3625940500 0.008765 0.756E-09
6 -193.3625940520 0.008766 0.427E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.733353 GB ] [ VIRT MEM : 11.650249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.045058 s ] [ CPU TIME: 6775.618311 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.730900 GB ] [ VIRT MEM : 11.645355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170.045750 s ] [ CPU TIME: 6775.709410 s ] <<<<< ..
* Energy of state 1 -193.3625940520448
* S^2 of state 1 0.8765570355680225E-02
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.731091 GB ] [ VIRT MEM : 11.645355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.768360 s ] [ CPU TIME: 6948.378036 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 84
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.731174 GB ] [ VIRT MEM : 11.645355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.776023 s ] [ CPU TIME: 6948.872273 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -193.3625940520448
.. >>>>> [ RES MEM : 1.727020 GB ] [ VIRT MEM : 11.643600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.781005 s ] [ CPU TIME: 6949.510616 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 84
.. >>>>> [ RES MEM : 1.727020 GB ] [ VIRT MEM : 11.643600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.784675 s ] [ CPU TIME: 6949.979476 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10505
* Number of fragmented tasks 265
* Number of threads for PT2 128
* Memory (Gb) 0.2061009734869003
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.501748 0.130E-02 0.681538 0.955E-02 0.031205 0.174E-03 4.1388
12 -193.501354 0.339E-03 0.677975 0.237E-02 0.031166 0.546E-04 5.1477
20 -193.501383 0.271E-03 0.678553 0.186E-02 0.031163 0.429E-04 6.1965
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.112580083754714E-002
-------
.. >>>>> [ RES MEM : 1.971531 GB ] [ VIRT MEM : 11.890903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.565654 s ] [ CPU TIME: 7797.876210 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 84
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.971531 GB ] [ VIRT MEM : 11.890903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.570135 s ] [ CPU TIME: 7797.933564 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8048641585889056
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.36259405
# PT2 -0.13856413 0.00022232
# rPT2 -0.13438140 0.00021561
#
# E+PT2 -193.50115818 0.00022232
# E+rPT2 -193.49697546 0.00021561
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 8.765570355680225E-003
E = -193.362594052045
Variance = 0.677123444665224 +/- 1.528708275243771E-003
PT norm = 0.176425057283673 +/- 1.067518865558332E-004
PT2 = -0.138564132457136 +/- 2.223168004126800E-004
rPT2 = -0.134381403650831 +/- 2.156058942876804E-004
E+PT2 = -193.501158184502 +/- 2.223168004126800E-004
E+rPT2 = -193.496975455696 +/- 2.156058942876804E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.061856614965
Vee = 219.544420963176
Vecp = 0.000000000000000E+000
T = 193.264825622702
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1611 -193.53821901
-0.1944 -193.53475101
-0.2316 -193.53463733
-0.2689 -193.53423181
-0.3012 -193.53417667
-0.3368 -193.53287317
-0.3705 -193.53081142
=========== ===================
* Number of unique alpha determinants 4127
* Number of unique beta determinants 4127
.. >>>>> [ RES MEM : 1.973473 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.059627 s ] [ CPU TIME: 7952.610919 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) 0.5049243569374084E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3625940520 0.008766 0.763E-02
1 -193.3903907400 0.006407 0.163E-03
2 -193.3908003942 0.006397 0.846E-05
3 -193.3908231996 0.006408 0.494E-06
4 -193.3908246086 0.006397 0.300E-07
5 -193.3908246908 0.006397 0.191E-08
6 -193.3908246960 0.006397 0.112E-09
7 -193.3908246964 0.006397 0.667E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.988327 GB ] [ VIRT MEM : 11.912407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.218269 s ] [ CPU TIME: 7972.916350 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.980122 GB ] [ VIRT MEM : 11.897255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.219844 s ] [ CPU TIME: 7973.121496 s ] <<<<< ..
* Energy of state 1 -193.3908246963503
* S^2 of state 1 0.6397439543717029E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.980984 GB ] [ VIRT MEM : 11.897255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.058387 s ] [ CPU TIME: 8145.580547 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 90
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.971207 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.069626 s ] [ CPU TIME: 8146.578490 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -193.3908246963503
.. >>>>> [ RES MEM : 1.972610 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.075877 s ] [ CPU TIME: 8147.378139 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 90
.. >>>>> [ RES MEM : 1.972610 GB ] [ VIRT MEM : 11.886997 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.079005 s ] [ CPU TIME: 8147.779472 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21062
* Number of fragmented tasks 291
* Number of threads for PT2 128
* Memory (Gb) 0.4025965318083763
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.504978 0.333E-03 0.592061 0.316E-02 0.023977 0.307E-04 5.7435
13 -193.506529 0.330E-03 0.600838 0.176E-02 0.024275 0.733E-04 6.8349
18 -193.506626 0.229E-03 0.601817 0.134E-02 0.024280 0.483E-04 7.9642
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.427551300099426E-002
-------
.. >>>>> [ RES MEM : 2.414886 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.923577 s ] [ CPU TIME: 9228.924511 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 90
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.414886 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.926637 s ] [ CPU TIME: 9228.933476 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8375076601887077
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.39082470
# PT2 -0.11576052 0.00021548
# rPT2 -0.11301698 0.00021037
#
# E+PT2 -193.50658522 0.00021548
# E+rPT2 -193.50384168 0.00021037
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 6.397439543717029E-003
E = -193.390824696350
Variance = 0.601401656599349 +/- 1.268126611048191E-003
PT norm = 0.155806010798667 +/- 1.392273456203748E-004
PT2 = -0.115760524480155 +/- 2.154794295013256E-004
rPT2 = -0.113016979329118 +/- 2.103725284518409E-004
E+PT2 = -193.506585220830 +/- 2.154794295013256E-004
E+rPT2 = -193.503841675679 +/- 2.103725284518409E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.038908449828
Vee = 219.477717317165
Vecp = 0.000000000000000E+000
T = 193.280350459270
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1344 -193.54016371
-0.1611 -193.53916223
-0.1944 -193.53663033
-0.2316 -193.53594460
-0.2689 -193.53533167
-0.3012 -193.53508992
-0.3368 -193.53396533
=========== ===================
* Number of unique alpha determinants 7811
* Number of unique beta determinants 7811
.. >>>>> [ RES MEM : 2.417889 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.754695 s ] [ CPU TIME: 9388.604904 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) 0.9851603209972382E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3908246963 0.006397 0.563E-02
1 -193.4129809496 0.004854 0.166E-03
2 -193.4133400870 0.004785 0.881E-05
3 -193.4133651018 0.004785 0.709E-06
4 -193.4133672127 0.004775 0.523E-07
5 -193.4133673620 0.004774 0.455E-08
6 -193.4133673744 0.004773 0.361E-09
7 -193.4133673754 0.004774 0.231E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.446877 GB ] [ VIRT MEM : 12.380413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.133608 s ] [ CPU TIME: 9437.106864 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.430408 GB ] [ VIRT MEM : 12.350132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.136298 s ] [ CPU TIME: 9437.452668 s ] <<<<< ..
* Energy of state 1 -193.4133673753843
* S^2 of state 1 0.4773606390797789E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.410725 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.016342 s ] [ CPU TIME: 9612.220722 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 96
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.410816 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.031707 s ] [ CPU TIME: 9613.822253 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -193.4133673753843
.. >>>>> [ RES MEM : 2.411736 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.043398 s ] [ CPU TIME: 9615.315852 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 96
.. >>>>> [ RES MEM : 2.411736 GB ] [ VIRT MEM : 12.330109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220.046014 s ] [ CPU TIME: 9615.653930 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 46149
* Number of fragmented tasks 4214
* Number of threads for PT2 128
* Memory (Gb) 0.7955874696373939
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.511025 0.368E-03 0.531958 0.347E-02 0.019351 0.187E-04 5.4716
7 -193.511824 0.609E-03 0.538142 0.443E-02 0.019466 0.929E-04 6.8879
9 -193.511837 0.471E-03 0.538369 0.336E-02 0.019460 0.741E-04 8.2106
12 -193.511883 0.381E-03 0.538218 0.276E-02 0.019476 0.565E-04 9.2523
17 -193.511964 0.313E-03 0.539365 0.247E-02 0.019465 0.430E-04 10.3856
20 -193.511811 0.272E-03 0.538130 0.216E-02 0.019447 0.374E-04 11.6828
25 -193.511572 0.243E-03 0.536509 0.193E-02 0.019413 0.346E-04 12.8008
29 -193.511494 0.241E-03 0.535711 0.189E-02 0.019408 0.337E-04 14.2445
32 -193.511391 0.233E-03 0.535237 0.174E-02 0.019387 0.340E-04 15.3793
36 -193.511360 0.225E-03 0.535282 0.168E-02 0.019376 0.316E-04 16.5091
41 -193.511481 0.216E-03 0.536027 0.164E-02 0.019395 0.294E-04 17.7161
46 -193.511505 0.209E-03 0.536198 0.156E-02 0.019399 0.291E-04 18.8293
51 -193.511573 0.196E-03 0.536940 0.143E-02 0.019403 0.281E-04 19.9688
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.939572256186695E-002
-------
.. >>>>> [ RES MEM : 2.988514 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.630517 s ] [ CPU TIME: 12236.399659 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 96
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.988514 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.634023 s ] [ CPU TIME: 12236.567844 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8626959441470217
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41336738
# PT2 -0.09816529 0.00018557
# rPT2 -0.09629753 0.00018204
#
# E+PT2 -193.51153266 0.00018557
# E+rPT2 -193.50966490 0.00018204
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.773606390797789E-003
E = -193.413367375384
Variance = 0.536690439121210 +/- 1.351173586670000E-003
PT norm = 0.139268526817321 +/- 9.603205265053830E-005
PT2 = -9.816528960348622E-002 +/- 1.855719388593039E-004
rPT2 = -9.629752943909237E-002 +/- 1.820411198047200E-004
E+PT2 = -193.511532664988 +/- 1.855719388593039E-004
E+rPT2 = -193.509664904823 +/- 1.820411198047200E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.049118168110
Vee = 219.440700458484
Vecp = 0.000000000000000E+000
T = 193.305034357199
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1130 -193.54320444
-0.1344 -193.54160546
-0.1611 -193.54037134
-0.1944 -193.53819482
-0.2316 -193.53725128
-0.2689 -193.53649992
-0.3012 -193.53612189
=========== ===================
* Number of unique alpha determinants 14077
* Number of unique beta determinants 14077
.. >>>>> [ RES MEM : 2.995445 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 245.666976 s ] [ CPU TIME: 12400.555706 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) 0.1887788996100426
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4133673754 0.004774 0.421E-02
1 -193.4313896100 0.004188 0.207E-03
2 -193.4316960109 0.004220 0.883E-05
3 -193.4317222709 0.004255 0.875E-06
4 -193.4317250355 0.004256 0.782E-07
5 -193.4317252812 0.004260 0.722E-08
6 -193.4317253028 0.004261 0.636E-09
7 -193.4317253046 0.004262 0.482E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.069168 GB ] [ VIRT MEM : 13.001446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 246.655668 s ] [ CPU TIME: 12526.636571 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.036232 GB ] [ VIRT MEM : 12.941868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 246.660268 s ] [ CPU TIME: 12527.228273 s ] <<<<< ..
* Energy of state 1 -193.4317253046183
* S^2 of state 1 0.4261830931844718E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.001339 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.429534 s ] [ CPU TIME: 12704.567044 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.001545 GB ] [ VIRT MEM : 12.902313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.457978 s ] [ CPU TIME: 12707.910883 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -193.4317253046183
.. >>>>> [ RES MEM : 3.012154 GB ] [ VIRT MEM : 12.912102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.484130 s ] [ CPU TIME: 12711.259288 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.012154 GB ] [ VIRT MEM : 12.912102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.486266 s ] [ CPU TIME: 12711.533425 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 94044
* Number of fragmented tasks 5036
* Number of threads for PT2 128
* Memory (Gb) 1.581569106876850
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.515654 0.408E-03 0.477311 0.330E-02 0.015823 0.709E-04 8.9406
4 -193.516017 0.486E-03 0.479615 0.362E-02 0.015889 0.812E-04 10.7897
5 -193.515789 0.442E-03 0.479171 0.283E-02 0.015825 0.917E-04 11.9881
6 -193.516223 0.570E-03 0.483599 0.505E-02 0.015855 0.820E-04 13.2533
7 -193.516485 0.556E-03 0.485033 0.443E-02 0.015906 0.872E-04 14.5435
8 -193.516290 0.519E-03 0.483386 0.418E-02 0.015879 0.800E-04 15.8296
9 -193.515856 0.647E-03 0.480374 0.469E-02 0.015818 0.983E-04 17.1652
12 -193.515886 0.531E-03 0.480857 0.380E-02 0.015823 0.817E-04 18.7846
14 -193.515850 0.511E-03 0.480783 0.374E-02 0.015813 0.763E-04 20.1941
18 -193.515761 0.435E-03 0.480372 0.314E-02 0.015792 0.650E-04 21.9357
20 -193.515660 0.387E-03 0.479712 0.282E-02 0.015774 0.582E-04 23.7447
23 -193.515484 0.352E-03 0.478421 0.262E-02 0.015752 0.521E-04 24.9997
25 -193.515603 0.333E-03 0.479540 0.253E-02 0.015763 0.485E-04 26.2832
28 -193.515608 0.320E-03 0.479671 0.243E-02 0.015761 0.457E-04 27.9926
30 -193.515702 0.305E-03 0.480332 0.232E-02 0.015774 0.436E-04 29.7308
32 -193.515720 0.287E-03 0.480350 0.218E-02 0.015779 0.405E-04 30.7777
34 -193.515677 0.265E-03 0.480025 0.203E-02 0.015773 0.374E-04 31.8833
37 -193.515765 0.252E-03 0.480498 0.189E-02 0.015789 0.371E-04 32.9101
40 -193.515761 0.238E-03 0.480388 0.180E-02 0.015790 0.343E-04 34.0190
42 -193.515837 0.233E-03 0.480880 0.175E-02 0.015803 0.335E-04 35.0360
44 -193.515851 0.221E-03 0.480978 0.166E-02 0.015806 0.321E-04 36.0824
47 -193.515789 0.210E-03 0.480537 0.157E-02 0.015797 0.307E-04 37.1197
50 -193.515928 0.207E-03 0.481625 0.155E-02 0.015815 0.301E-04 38.2883
54 -193.515894 0.193E-03 0.481342 0.145E-02 0.015810 0.278E-04 39.9639
61 -193.515951 0.177E-03 0.481672 0.135E-02 0.015821 0.247E-04 41.1651
67 -193.515987 0.162E-03 0.481807 0.124E-02 0.015829 0.229E-04 42.4296
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.582765530523850E-002
-------
.. >>>>> [ RES MEM : 4.283550 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.940167 s ] [ CPU TIME: 18241.142142 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.283550 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.943937 s ] [ CPU TIME: 18241.259037 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8825768664899437
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43172530
# PT2 -0.08425425 0.00016061
# rPT2 -0.08294148 0.00015810
#
# E+PT2 -193.51597955 0.00016061
# E+rPT2 -193.51466678 0.00015810
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.261830931844718E-003
E = -193.431725304618
Variance = 0.481757115340886 +/- 1.220075183486329E-003
PT norm = 0.125808009702238 +/- 9.051206647608137E-005
PT2 = -8.425424683639914E-002 +/- 1.606061308748263E-004
rPT2 = -8.294147771659377E-002 +/- 1.581037196969863E-004
E+PT2 = -193.515979551455 +/- 1.606061308748263E-004
E+rPT2 = -193.514666782335 +/- 1.581037196969863E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.058078123808
Vee = 219.406614600349
Vecp = 0.000000000000000E+000
T = 193.329722241798
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0963 -193.54572859
-0.1130 -193.54440832
-0.1344 -193.54288525
-0.1611 -193.54156644
-0.1944 -193.53958155
-0.2316 -193.53850339
-0.2689 -193.53766000
=========== ===================
* Number of unique alpha determinants 24930
* Number of unique beta determinants 24930
.. >>>>> [ RES MEM : 4.293720 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.431462 s ] [ CPU TIME: 18453.935994 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) 0.3604916743934155
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4317253046 0.004262 0.329E-02
1 -193.4466188852 0.003788 0.230E-03
2 -193.4468797447 0.003830 0.201E-04
3 -193.4469175019 0.003871 0.115E-05
4 -193.4469210251 0.003883 0.111E-06
5 -193.4469213738 0.003889 0.123E-07
6 -193.4469214113 0.003893 0.156E-08
7 -193.4469214158 0.003895 0.165E-09
8 -193.4469214163 0.003895 0.157E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.447224 GB ] [ VIRT MEM : 14.418247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.276714 s ] [ CPU TIME: 18910.254084 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.373997 GB ] [ VIRT MEM : 14.300076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.287576 s ] [ CPU TIME: 18911.646211 s ] <<<<< ..
* Energy of state 1 -193.4469214163361
* S^2 of state 1 0.3895191897950161E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.290924 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 509.820771 s ] [ CPU TIME: 19095.013060 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.293163 GB ] [ VIRT MEM : 14.221458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 509.919727 s ] [ CPU TIME: 19107.161705 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -193.4469214163361
.. >>>>> [ RES MEM : 4.314949 GB ] [ VIRT MEM : 14.241974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 509.982978 s ] [ CPU TIME: 19115.256115 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.314949 GB ] [ VIRT MEM : 14.241974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 509.985581 s ] [ CPU TIME: 19115.588771 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 185465
* Number of fragmented tasks 5722
* Number of threads for PT2 128
* Memory (Gb) 3.153532142937183
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.519091 0.567E-03 0.429128 0.623E-02 0.012958 0.391E-04 30.8526
4 -193.519227 0.391E-03 0.429175 0.409E-02 0.013001 0.523E-04 36.4031
5 -193.519728 0.594E-03 0.433859 0.550E-02 0.013045 0.621E-04 40.1234
6 -193.519483 0.530E-03 0.431591 0.495E-02 0.013023 0.530E-04 44.3018
7 -193.519116 0.605E-03 0.428878 0.520E-02 0.012973 0.702E-04 47.8466
8 -193.519306 0.552E-03 0.429547 0.446E-02 0.013014 0.727E-04 52.0395
9 -193.519209 0.492E-03 0.428722 0.394E-02 0.013005 0.642E-04 55.8061
10 -193.519176 0.427E-03 0.428902 0.344E-02 0.012993 0.555E-04 57.1096
11 -193.519466 0.501E-03 0.430562 0.361E-02 0.013044 0.756E-04 58.3056
12 -193.519500 0.462E-03 0.430868 0.324E-02 0.013045 0.702E-04 60.3149
13 -193.519303 0.465E-03 0.429825 0.319E-02 0.013007 0.721E-04 62.3525
14 -193.519172 0.456E-03 0.428687 0.327E-02 0.012992 0.688E-04 64.7582
15 -193.519298 0.440E-03 0.429459 0.306E-02 0.013014 0.669E-04 66.3730
17 -193.519177 0.395E-03 0.428501 0.277E-02 0.012998 0.597E-04 67.5681
18 -193.519131 0.375E-03 0.428156 0.255E-02 0.012993 0.593E-04 69.9462
19 -193.519379 0.435E-03 0.429661 0.285E-02 0.013035 0.702E-04 72.3614
20 -193.519280 0.424E-03 0.428859 0.287E-02 0.013023 0.661E-04 75.0226
21 -193.519281 0.403E-03 0.428944 0.273E-02 0.013023 0.628E-04 76.2329
23 -193.519388 0.418E-03 0.429354 0.286E-02 0.013046 0.646E-04 78.7219
25 -193.519406 0.384E-03 0.429615 0.267E-02 0.013046 0.584E-04 81.8758
27 -193.519252 0.383E-03 0.428338 0.270E-02 0.013029 0.570E-04 84.2729
28 -193.519278 0.373E-03 0.428582 0.266E-02 0.013032 0.549E-04 86.5128
29 -193.519342 0.365E-03 0.429156 0.262E-02 0.013039 0.531E-04 88.4153
30 -193.519377 0.354E-03 0.429358 0.253E-02 0.013046 0.517E-04 90.7415
32 -193.519344 0.340E-03 0.429192 0.241E-02 0.013039 0.506E-04 93.9341
33 -193.519415 0.342E-03 0.429788 0.243E-02 0.013047 0.509E-04 95.0864
34 -193.519354 0.337E-03 0.429274 0.241E-02 0.013041 0.498E-04 96.4883
35 -193.519349 0.327E-03 0.429326 0.234E-02 0.013038 0.484E-04 97.7902
37 -193.519324 0.307E-03 0.429509 0.222E-02 0.013026 0.451E-04 99.2190
39 -193.519280 0.295E-03 0.429309 0.211E-02 0.013017 0.438E-04 100.8354
40 -193.519381 0.307E-03 0.430096 0.223E-02 0.013030 0.447E-04 102.1514
41 -193.519402 0.301E-03 0.430319 0.218E-02 0.013032 0.436E-04 103.3549
42 -193.519483 0.304E-03 0.430886 0.220E-02 0.013045 0.445E-04 105.4829
43 -193.519485 0.295E-03 0.430608 0.211E-02 0.013052 0.435E-04 106.9701
45 -193.519421 0.285E-03 0.430206 0.204E-02 0.013041 0.422E-04 108.1973
46 -193.519330 0.292E-03 0.429623 0.208E-02 0.013026 0.433E-04 109.2450
47 -193.519251 0.297E-03 0.429026 0.212E-02 0.013016 0.437E-04 110.2571
49 -193.519190 0.294E-03 0.428577 0.210E-02 0.013007 0.435E-04 112.2737
51 -193.519130 0.283E-03 0.428172 0.202E-02 0.012997 0.420E-04 114.9889
54 -193.519126 0.272E-03 0.427960 0.192E-02 0.013001 0.408E-04 116.1463
56 -193.519130 0.263E-03 0.427901 0.186E-02 0.013003 0.395E-04 117.2450
58 -193.519142 0.254E-03 0.427949 0.179E-02 0.013006 0.381E-04 118.5397
61 -193.519233 0.259E-03 0.428627 0.187E-02 0.013018 0.383E-04 119.9051
63 -193.519212 0.252E-03 0.428550 0.181E-02 0.013014 0.373E-04 121.6618
67 -193.519247 0.251E-03 0.428831 0.180E-02 0.013018 0.371E-04 123.2988
69 -193.519212 0.248E-03 0.428635 0.178E-02 0.013012 0.366E-04 124.3553
71 -193.519211 0.240E-03 0.428597 0.173E-02 0.013012 0.353E-04 125.7560
73 -193.519227 0.234E-03 0.428709 0.168E-02 0.013015 0.344E-04 126.9575
75 -193.519261 0.230E-03 0.429023 0.166E-02 0.013018 0.337E-04 128.1243
77 -193.519265 0.224E-03 0.429017 0.161E-02 0.013020 0.328E-04 129.7237
80 -193.519231 0.220E-03 0.428721 0.159E-02 0.013016 0.323E-04 131.6117
83 -193.519158 0.214E-03 0.428188 0.154E-02 0.013006 0.314E-04 132.8485
85 -193.519121 0.210E-03 0.427895 0.152E-02 0.013001 0.308E-04 134.6347
87 -193.519095 0.206E-03 0.427701 0.149E-02 0.012997 0.302E-04 136.3030
89 -193.519070 0.203E-03 0.427521 0.146E-02 0.012994 0.297E-04 137.4116
92 -193.518998 0.202E-03 0.426957 0.144E-02 0.012985 0.297E-04 139.1995
96 -193.519013 0.205E-03 0.427052 0.148E-02 0.012987 0.300E-04 141.3682
101 -193.519071 0.199E-03 0.427611 0.144E-02 0.012992 0.288E-04 142.7593
104 -193.519136 0.200E-03 0.428051 0.144E-02 0.013002 0.290E-04 144.6179
107 -193.519155 0.196E-03 0.428226 0.142E-02 0.013004 0.284E-04 145.9327
110 -193.519118 0.192E-03 0.428006 0.140E-02 0.012998 0.278E-04 147.0629
112 -193.519126 0.188E-03 0.428055 0.137E-02 0.012999 0.271E-04 148.1353
114 -193.519135 0.185E-03 0.428112 0.135E-02 0.013001 0.267E-04 149.4253
118 -193.519131 0.181E-03 0.428080 0.132E-02 0.013000 0.260E-04 151.4679
122 -193.519079 0.182E-03 0.427740 0.133E-02 0.012993 0.261E-04 153.3479
124 -193.519074 0.180E-03 0.427694 0.131E-02 0.012992 0.259E-04 155.1444
126 -193.519077 0.178E-03 0.427664 0.130E-02 0.012993 0.256E-04 156.6361
128 -193.519100 0.175E-03 0.427776 0.127E-02 0.012998 0.251E-04 158.0924
134 -193.519056 0.168E-03 0.427509 0.122E-02 0.012990 0.243E-04 159.7406
136 -193.519087 0.165E-03 0.427722 0.120E-02 0.012995 0.236E-04 160.9402
138 -193.519099 0.164E-03 0.427826 0.120E-02 0.012996 0.235E-04 163.0597
143 -193.519112 0.159E-03 0.427903 0.117E-02 0.012999 0.229E-04 164.3795
146 -193.519130 0.157E-03 0.428068 0.115E-02 0.013001 0.225E-04 165.6844
148 -193.519119 0.155E-03 0.427951 0.114E-02 0.013000 0.222E-04 167.3254
152 -193.519127 0.151E-03 0.427981 0.111E-02 0.013002 0.215E-04 168.9886
154 -193.519112 0.151E-03 0.427845 0.111E-02 0.013000 0.215E-04 170.2650
157 -193.519090 0.145E-03 0.427701 0.107E-02 0.012997 0.207E-04 171.7753
160 -193.519082 0.143E-03 0.427681 0.105E-02 0.012995 0.204E-04 173.1344
163 -193.519072 0.141E-03 0.427539 0.104E-02 0.012995 0.202E-04 174.1444
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.299524391906243E-002
-------
.. >>>>> [ RES MEM : 4.580883 GB ] [ VIRT MEM : 14.473785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 685.137601 s ] [ CPU TIME: 41432.440235 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.580883 GB ] [ VIRT MEM : 14.473785 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 685.140830 s ] [ CPU TIME: 41432.443349 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8996588445269064
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.44692142
# PT2 -0.07215039 0.00014129
# rPT2 -0.07122480 0.00013948
#
# E+PT2 -193.51907180 0.00014129
# E+rPT2 -193.51814622 0.00013948
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.895191897950161E-003
E = -193.446921416336
Variance = 0.427538803699925 +/- 1.042609153221127E-003
PT norm = 0.113996683807304 +/- 8.842760845405777E-005
PT2 = -7.215038844332057E-002 +/- 1.412938571441602E-004
rPT2 = -7.122480473273114E-002 +/- 1.394812640951052E-004
E+PT2 = -193.519071804779 +/- 1.412938571441602E-004
E+rPT2 = -193.518146221069 +/- 1.394812640951052E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.058875596402
Vee = 219.373863714550
Vecp = 0.000000000000000E+000
T = 193.348074488472
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0829 -193.53929748
-0.0963 -193.54247080
-0.1130 -193.54302646
-0.1344 -193.54248473
-0.1611 -193.54163864
-0.1944 -193.54008157
-0.2316 -193.53910491
=========== ===================
* Number of unique alpha determinants 43674
* Number of unique beta determinants 43671
.. >>>>> [ RES MEM : 4.677200 GB ] [ VIRT MEM : 14.559509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 738.136972 s ] [ CPU TIME: 41712.187787 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) 0.6883698813617229
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4469214163 0.003895 0.263E-02
1 -193.4595272094 0.003478 0.215E-03
2 -193.4597592548 0.003498 0.129E-04
3 -193.4597893131 0.003530 0.110E-05
4 -193.4597927163 0.003539 0.136E-06
5 -193.4597931338 0.003543 0.173E-07
6 -193.4597931879 0.003546 0.243E-08
7 -193.4597931953 0.003548 0.321E-09
8 -193.4597931963 0.003549 0.380E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.975559 GB ] [ VIRT MEM : 14.951611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1171.381970 s ] [ CPU TIME: 42455.425967 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.672791 GB ] [ VIRT MEM : 14.559509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1171.415270 s ] [ CPU TIME: 42459.687583 s ] <<<<< ..
* Energy of state 1 -193.4597931962691
* S^2 of state 1 0.3548729604372421E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.660263 GB ] [ VIRT MEM : 14.555599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1180.019899 s ] [ CPU TIME: 42643.303458 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.666813 GB ] [ VIRT MEM : 14.549381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1180.248336 s ] [ CPU TIME: 42670.685332 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -193.4597931962691
.. >>>>> [ RES MEM : 4.708397 GB ] [ VIRT MEM : 14.589428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1180.366275 s ] [ CPU TIME: 42685.783127 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.709690 GB ] [ VIRT MEM : 14.589428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1180.382815 s ] [ CPU TIME: 42687.900411 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 363044
* Number of fragmented tasks 6405
* Number of threads for PT2 128
* Memory (Gb) 6.297458215057850
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.522528 0.119E-02 0.383067 0.122E-01 0.010910 0.113E-03 68.1469
4 -193.522189 0.862E-03 0.380748 0.849E-02 0.010859 0.909E-04 78.5513
5 -193.522324 0.669E-03 0.382123 0.661E-02 0.010870 0.691E-04 86.6515
6 -193.522835 0.789E-03 0.386429 0.716E-02 0.010924 0.837E-04 96.5385
7 -193.522933 0.661E-03 0.386957 0.592E-02 0.010938 0.726E-04 101.5921
8 -193.523247 0.658E-03 0.389592 0.571E-02 0.010974 0.744E-04 110.5527
9 -193.523304 0.583E-03 0.389830 0.494E-02 0.010981 0.685E-04 118.9794
10 -193.523087 0.574E-03 0.388696 0.473E-02 0.010938 0.740E-04 120.4811
11 -193.522955 0.540E-03 0.387775 0.437E-02 0.010918 0.710E-04 122.7436
12 -193.522752 0.539E-03 0.386170 0.430E-02 0.010894 0.719E-04 126.7585
13 -193.522699 0.494E-03 0.385604 0.394E-02 0.010892 0.662E-04 129.5143
14 -193.522710 0.464E-03 0.385216 0.373E-02 0.010904 0.610E-04 134.4672
15 -193.522680 0.423E-03 0.385526 0.332E-02 0.010887 0.591E-04 138.4555
17 -193.522977 0.470E-03 0.387530 0.361E-02 0.010934 0.659E-04 141.6104
18 -193.522875 0.455E-03 0.386767 0.349E-02 0.010922 0.634E-04 143.4734
19 -193.522847 0.424E-03 0.386876 0.325E-02 0.010910 0.595E-04 149.1631
20 -193.522840 0.402E-03 0.386782 0.308E-02 0.010912 0.565E-04 153.6406
22 -193.522643 0.391E-03 0.385025 0.301E-02 0.010892 0.548E-04 156.4513
23 -193.522582 0.378E-03 0.384656 0.289E-02 0.010880 0.535E-04 158.2131
24 -193.522595 0.366E-03 0.384938 0.277E-02 0.010878 0.521E-04 160.7763
25 -193.522549 0.354E-03 0.384423 0.271E-02 0.010877 0.500E-04 162.1575
26 -193.522622 0.348E-03 0.384988 0.266E-02 0.010887 0.492E-04 163.6983
27 -193.522540 0.352E-03 0.384360 0.273E-02 0.010876 0.485E-04 169.7571
28 -193.522506 0.341E-03 0.383976 0.266E-02 0.010874 0.468E-04 173.0525
29 -193.522491 0.338E-03 0.384259 0.259E-02 0.010863 0.482E-04 176.8402
30 -193.522438 0.330E-03 0.383813 0.254E-02 0.010856 0.471E-04 180.2971
31 -193.522516 0.329E-03 0.384394 0.253E-02 0.010867 0.468E-04 181.7960
32 -193.522505 0.320E-03 0.384352 0.244E-02 0.010865 0.462E-04 184.4192
33 -193.522558 0.314E-03 0.384724 0.241E-02 0.010874 0.452E-04 186.1675
34 -193.522592 0.303E-03 0.385079 0.235E-02 0.010877 0.429E-04 190.1900
36 -193.522535 0.292E-03 0.384670 0.225E-02 0.010870 0.416E-04 192.8234
37 -193.522434 0.302E-03 0.383896 0.232E-02 0.010856 0.428E-04 193.9259
38 -193.522441 0.294E-03 0.384087 0.227E-02 0.010854 0.417E-04 194.9407
39 -193.522410 0.288E-03 0.384289 0.221E-02 0.010841 0.413E-04 195.9906
40 -193.522439 0.282E-03 0.384482 0.216E-02 0.010845 0.405E-04 197.7302
41 -193.522466 0.272E-03 0.384641 0.212E-02 0.010849 0.384E-04 201.1305
42 -193.522495 0.267E-03 0.384879 0.208E-02 0.010852 0.376E-04 204.0493
43 -193.522486 0.261E-03 0.384809 0.203E-02 0.010851 0.367E-04 206.0670
45 -193.522563 0.259E-03 0.385237 0.206E-02 0.010865 0.356E-04 208.6703
47 -193.522553 0.262E-03 0.385030 0.209E-02 0.010866 0.355E-04 211.5652
49 -193.522524 0.258E-03 0.384737 0.205E-02 0.010865 0.351E-04 213.1825
50 -193.522498 0.252E-03 0.384402 0.200E-02 0.010865 0.345E-04 215.6148
51 -193.522471 0.249E-03 0.384223 0.197E-02 0.010861 0.340E-04 216.7510
52 -193.522471 0.244E-03 0.384195 0.193E-02 0.010862 0.333E-04 217.9485
54 -193.522458 0.244E-03 0.384012 0.192E-02 0.010862 0.334E-04 220.6173
56 -193.522458 0.235E-03 0.384025 0.185E-02 0.010863 0.323E-04 222.3071
58 -193.522486 0.228E-03 0.384207 0.179E-02 0.010867 0.316E-04 224.2243
60 -193.522392 0.230E-03 0.383562 0.180E-02 0.010853 0.319E-04 225.3476
61 -193.522389 0.227E-03 0.383597 0.177E-02 0.010851 0.314E-04 226.6456
63 -193.522379 0.228E-03 0.383383 0.176E-02 0.010852 0.318E-04 229.9221
67 -193.522502 0.224E-03 0.384362 0.173E-02 0.010868 0.314E-04 231.4070
68 -193.522511 0.221E-03 0.384404 0.171E-02 0.010870 0.310E-04 232.9356
69 -193.522504 0.218E-03 0.384373 0.168E-02 0.010869 0.305E-04 234.0485
71 -193.522426 0.219E-03 0.383795 0.169E-02 0.010858 0.308E-04 236.4599
74 -193.522406 0.215E-03 0.383786 0.168E-02 0.010851 0.299E-04 239.3068
75 -193.522423 0.213E-03 0.383896 0.166E-02 0.010854 0.296E-04 240.6741
77 -193.522439 0.208E-03 0.384063 0.162E-02 0.010856 0.289E-04 243.1472
78 -193.522407 0.206E-03 0.383866 0.159E-02 0.010850 0.290E-04 244.4220
79 -193.522380 0.205E-03 0.383658 0.158E-02 0.010847 0.289E-04 245.5092
80 -193.522346 0.206E-03 0.383371 0.159E-02 0.010843 0.288E-04 246.8660
82 -193.522390 0.203E-03 0.383777 0.157E-02 0.010847 0.283E-04 248.2843
84 -193.522387 0.198E-03 0.383785 0.154E-02 0.010847 0.276E-04 250.0996
85 -193.522380 0.196E-03 0.383844 0.152E-02 0.010843 0.272E-04 251.1345
86 -193.522399 0.195E-03 0.383968 0.151E-02 0.010846 0.271E-04 253.1840
87 -193.522422 0.194E-03 0.384115 0.150E-02 0.010850 0.270E-04 254.5093
90 -193.522448 0.191E-03 0.384297 0.147E-02 0.010853 0.266E-04 256.1709
91 -193.522473 0.190E-03 0.384491 0.147E-02 0.010857 0.265E-04 257.3752
92 -193.522478 0.187E-03 0.384541 0.144E-02 0.010857 0.261E-04 258.7575
93 -193.522486 0.185E-03 0.384624 0.143E-02 0.010858 0.258E-04 259.9497
96 -193.522444 0.182E-03 0.384301 0.140E-02 0.010852 0.254E-04 261.4853
97 -193.522442 0.183E-03 0.384296 0.140E-02 0.010851 0.255E-04 262.7638
98 -193.522432 0.181E-03 0.384228 0.139E-02 0.010850 0.253E-04 264.3533
101 -193.522490 0.181E-03 0.384602 0.138E-02 0.010859 0.254E-04 265.7329
104 -193.522484 0.182E-03 0.384615 0.138E-02 0.010857 0.255E-04 268.6785
105 -193.522509 0.183E-03 0.384764 0.138E-02 0.010861 0.258E-04 270.0798
108 -193.522502 0.180E-03 0.384688 0.136E-02 0.010861 0.256E-04 271.2855
110 -193.522523 0.182E-03 0.384826 0.137E-02 0.010864 0.259E-04 272.8144
112 -193.522507 0.180E-03 0.384753 0.135E-02 0.010861 0.256E-04 274.3350
113 -193.522525 0.178E-03 0.384954 0.134E-02 0.010862 0.254E-04 275.8393
114 -193.522540 0.177E-03 0.385064 0.133E-02 0.010864 0.253E-04 277.3351
115 -193.522551 0.176E-03 0.385161 0.133E-02 0.010865 0.251E-04 278.9643
120 -193.522595 0.171E-03 0.385384 0.128E-02 0.010873 0.245E-04 282.0915
123 -193.522600 0.167E-03 0.385396 0.125E-02 0.010874 0.239E-04 284.8534
124 -193.522614 0.166E-03 0.385508 0.124E-02 0.010876 0.237E-04 288.4946
127 -193.522629 0.163E-03 0.385630 0.122E-02 0.010878 0.233E-04 290.1014
128 -193.522628 0.162E-03 0.385602 0.121E-02 0.010878 0.231E-04 291.5608
131 -193.522662 0.161E-03 0.385820 0.120E-02 0.010884 0.231E-04 293.4998
135 -193.522664 0.155E-03 0.385860 0.117E-02 0.010884 0.220E-04 294.5380
136 -193.522669 0.153E-03 0.385886 0.116E-02 0.010884 0.218E-04 295.6248
137 -193.522680 0.153E-03 0.385976 0.115E-02 0.010886 0.217E-04 296.9207
138 -193.522681 0.152E-03 0.385979 0.114E-02 0.010886 0.216E-04 298.4519
141 -193.522683 0.147E-03 0.385985 0.111E-02 0.010887 0.209E-04 299.4981
142 -193.522705 0.147E-03 0.386106 0.110E-02 0.010890 0.211E-04 302.4397
146 -193.522737 0.147E-03 0.386312 0.110E-02 0.010896 0.211E-04 303.7251
147 -193.522725 0.146E-03 0.386258 0.109E-02 0.010893 0.211E-04 305.1527
149 -193.522699 0.143E-03 0.385990 0.106E-02 0.010892 0.209E-04 306.6036
151 -193.522683 0.142E-03 0.385876 0.105E-02 0.010889 0.207E-04 308.0485
152 -193.522690 0.141E-03 0.385910 0.105E-02 0.010890 0.206E-04 309.0777
153 -193.522679 0.141E-03 0.385806 0.105E-02 0.010889 0.205E-04 310.2383
154 -193.522673 0.140E-03 0.385754 0.104E-02 0.010889 0.204E-04 311.2628
155 -193.522683 0.139E-03 0.385807 0.104E-02 0.010891 0.203E-04 312.5401
157 -193.522674 0.141E-03 0.385720 0.105E-02 0.010889 0.203E-04 315.2143
160 -193.522662 0.139E-03 0.385694 0.103E-02 0.010887 0.200E-04 316.4761
162 -193.522659 0.138E-03 0.385672 0.103E-02 0.010887 0.200E-04 317.7207
163 -193.522662 0.138E-03 0.385707 0.103E-02 0.010887 0.198E-04 318.9966
165 -193.522624 0.136E-03 0.385411 0.102E-02 0.010882 0.196E-04 320.1412
168 -193.522636 0.134E-03 0.385503 0.101E-02 0.010883 0.193E-04 321.5815
169 -193.522624 0.134E-03 0.385426 0.100E-02 0.010882 0.192E-04 322.8574
171 -193.522630 0.133E-03 0.385473 0.993E-03 0.010883 0.191E-04 324.9222
172 -193.522639 0.132E-03 0.385524 0.990E-03 0.010884 0.190E-04 326.3410
174 -193.522645 0.131E-03 0.385585 0.985E-03 0.010885 0.189E-04 327.9782
177 -193.522654 0.130E-03 0.385604 0.976E-03 0.010887 0.188E-04 329.6969
181 -193.522621 0.129E-03 0.385333 0.966E-03 0.010883 0.185E-04 331.7259
184 -193.522610 0.128E-03 0.385273 0.962E-03 0.010881 0.183E-04 333.2781
186 -193.522633 0.128E-03 0.385456 0.963E-03 0.010884 0.182E-04 334.7140
189 -193.522616 0.126E-03 0.385306 0.954E-03 0.010881 0.180E-04 335.9549
191 -193.522604 0.125E-03 0.385193 0.948E-03 0.010880 0.178E-04 337.8658
192 -193.522597 0.125E-03 0.385136 0.945E-03 0.010879 0.177E-04 339.5546
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.088002941015952E-002
-------
.. >>>>> [ RES MEM : 7.355011 GB ] [ VIRT MEM : 17.772587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1521.912715 s ] [ CPU TIME: 86170.194188 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.355011 GB ] [ VIRT MEM : 17.772587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1521.919121 s ] [ CPU TIME: 86170.200472 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9129359722018828
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.45979320
# PT2 -0.06280508 0.00012426
# rPT2 -0.06212911 0.00012293
#
# E+PT2 -193.52259827 0.00012426
# E+rPT2 -193.52192231 0.00012293
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.548729604372421E-003
E = -193.459793196269
Variance = 0.385123588769918 +/- 9.402589062661057E-004
PT norm = 0.104307379461664 +/- 8.468526020832631E-005
PT2 = -6.280507621973272E-002 +/- 1.242627198568526E-004
rPT2 = -6.212910967919605E-002 +/- 1.229252890962333E-004
E+PT2 = -193.522598272489 +/- 1.242627198568526E-004
E+rPT2 = -193.521922305948 +/- 1.229252890962333E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.056963571596
Vee = 219.342713446097
Vecp = 0.000000000000000E+000
T = 193.364440952186
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0712 -193.54771525
-0.0829 -193.54320469
-0.0963 -193.54359182
-0.1130 -193.54358164
-0.1344 -193.54300870
-0.1611 -193.54220754
-0.1944 -193.54081494
=========== ===================
* Number of unique alpha determinants 75368
* Number of unique beta determinants 75378
.. >>>>> [ RES MEM : 4.250439 GB ] [ VIRT MEM : 14.080269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1653.782082 s ] [ CPU TIME: 86592.368980 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) 1.313766460865736
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4597931963 0.003549 0.216E-02
1 -193.4707717684 0.003311 0.200E-03
2 -193.4709891327 0.003344 0.105E-04
3 -193.4710168222 0.003379 0.117E-05
4 -193.4710205429 0.003388 0.181E-06
5 -193.4710211205 0.003391 0.271E-07
6 -193.4710212082 0.003395 0.436E-08
7 -193.4710212223 0.003397 0.656E-09
8 -193.4710212245 0.003397 0.912E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.847420 GB ] [ VIRT MEM : 14.854931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2808.701334 s ] [ CPU TIME: 88300.068441 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.241917 GB ] [ VIRT MEM : 14.072205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2808.757165 s ] [ CPU TIME: 88307.216042 s ] <<<<< ..
* Energy of state 1 -193.4710212244688
* S^2 of state 1 0.3397410998525572E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.229565 GB ] [ VIRT MEM : 14.072205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2814.831518 s ] [ CPU TIME: 88438.319566 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.193565 GB ] [ VIRT MEM : 14.020885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2815.294900 s ] [ CPU TIME: 88495.858694 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -193.4710212244688
.. >>>>> [ RES MEM : 4.272194 GB ] [ VIRT MEM : 14.099995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2815.497551 s ] [ CPU TIME: 88521.797997 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.272194 GB ] [ VIRT MEM : 14.099995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2815.507828 s ] [ CPU TIME: 88523.113426 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 725306
* Number of fragmented tasks 7084
* Number of threads for PT2 128
* Memory (Gb) 12.58537667691708
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.526684 0.397E-02 0.348214 0.250E-01 0.009382 0.646E-03 143.5487
4 -193.526918 0.268E-02 0.351849 0.176E-01 0.009382 0.426E-03 165.1800
5 -193.526969 0.203E-02 0.353337 0.134E-01 0.009365 0.324E-03 182.0107
6 -193.526245 0.181E-02 0.348405 0.120E-01 0.009250 0.288E-03 201.4565
7 -193.525887 0.156E-02 0.346406 0.103E-01 0.009186 0.250E-03 213.0723
8 -193.526083 0.136E-02 0.348192 0.905E-02 0.009208 0.216E-03 231.4378
9 -193.525725 0.125E-02 0.345227 0.848E-02 0.009164 0.196E-03 246.7257
10 -193.525697 0.111E-02 0.345065 0.767E-02 0.009160 0.170E-03 249.9526
11 -193.525806 0.101E-02 0.345871 0.688E-02 0.009174 0.156E-03 254.4703
12 -193.525817 0.920E-03 0.346140 0.635E-02 0.009171 0.141E-03 261.0017
13 -193.525865 0.842E-03 0.347178 0.589E-02 0.009165 0.130E-03 265.7643
14 -193.526007 0.787E-03 0.348527 0.557E-02 0.009182 0.120E-03 276.7367
15 -193.525780 0.767E-03 0.346699 0.549E-02 0.009153 0.116E-03 281.1776
16 -193.525555 0.747E-03 0.344768 0.541E-02 0.009126 0.112E-03 282.5046
17 -193.525465 0.707E-03 0.344164 0.512E-02 0.009113 0.106E-03 288.3664
18 -193.525429 0.663E-03 0.343751 0.483E-02 0.009110 0.986E-04 290.5786
19 -193.525554 0.639E-03 0.344684 0.466E-02 0.009128 0.949E-04 302.1149
20 -193.525545 0.597E-03 0.344462 0.431E-02 0.009131 0.897E-04 313.5155
21 -193.525561 0.568E-03 0.344509 0.410E-02 0.009135 0.854E-04 316.0292
22 -193.525696 0.556E-03 0.345264 0.398E-02 0.009159 0.849E-04 321.1057
23 -193.525813 0.544E-03 0.346278 0.394E-02 0.009172 0.823E-04 322.4676
24 -193.525750 0.524E-03 0.345926 0.378E-02 0.009161 0.796E-04 328.9697
25 -193.525929 0.530E-03 0.347187 0.379E-02 0.009187 0.809E-04 331.8666
26 -193.526006 0.515E-03 0.347693 0.367E-02 0.009199 0.787E-04 333.8182
27 -193.526097 0.504E-03 0.348153 0.356E-02 0.009217 0.778E-04 344.8926
28 -193.526034 0.494E-03 0.347522 0.353E-02 0.009211 0.748E-04 353.7742
29 -193.526001 0.473E-03 0.347354 0.340E-02 0.009204 0.715E-04 360.3953
30 -193.526050 0.459E-03 0.347648 0.330E-02 0.009214 0.697E-04 368.4030
31 -193.525985 0.452E-03 0.347162 0.329E-02 0.009204 0.670E-04 371.2500
32 -193.525898 0.448E-03 0.346424 0.324E-02 0.009194 0.665E-04 376.9557
33 -193.525894 0.436E-03 0.346670 0.316E-02 0.009187 0.644E-04 381.4604
34 -193.525943 0.424E-03 0.347236 0.311E-02 0.009191 0.622E-04 386.5009
35 -193.525977 0.413E-03 0.347603 0.304E-02 0.009193 0.604E-04 389.2354
36 -193.526052 0.408E-03 0.348322 0.304E-02 0.009201 0.592E-04 392.6239
37 -193.526075 0.400E-03 0.348448 0.298E-02 0.009205 0.578E-04 395.6990
38 -193.526034 0.391E-03 0.348078 0.292E-02 0.009201 0.564E-04 397.3653
39 -193.525987 0.384E-03 0.347799 0.286E-02 0.009193 0.555E-04 401.2037
40 -193.525938 0.381E-03 0.347453 0.285E-02 0.009186 0.549E-04 404.4287
41 -193.525908 0.373E-03 0.347192 0.279E-02 0.009182 0.537E-04 410.1263
42 -193.525857 0.372E-03 0.346723 0.276E-02 0.009177 0.540E-04 414.7145
43 -193.525886 0.364E-03 0.346944 0.271E-02 0.009180 0.528E-04 419.5920
44 -193.525862 0.356E-03 0.346606 0.262E-02 0.009181 0.520E-04 420.6405
45 -193.525871 0.348E-03 0.346607 0.256E-02 0.009183 0.509E-04 423.4476
46 -193.525795 0.349E-03 0.345987 0.258E-02 0.009174 0.507E-04 424.7462
47 -193.525823 0.337E-03 0.346155 0.253E-02 0.009179 0.484E-04 428.5235
48 -193.525791 0.331E-03 0.345719 0.249E-02 0.009178 0.471E-04 430.8739
49 -193.525751 0.326E-03 0.345436 0.246E-02 0.009172 0.465E-04 433.7507
50 -193.525777 0.321E-03 0.345656 0.245E-02 0.009176 0.451E-04 436.4761
51 -193.525812 0.317E-03 0.345919 0.241E-02 0.009180 0.445E-04 438.8427
52 -193.525793 0.311E-03 0.345683 0.238E-02 0.009180 0.436E-04 441.4008
53 -193.525833 0.310E-03 0.345975 0.238E-02 0.009185 0.429E-04 442.8138
54 -193.525835 0.304E-03 0.345911 0.234E-02 0.009187 0.421E-04 445.6994
55 -193.525873 0.301E-03 0.346233 0.232E-02 0.009191 0.416E-04 448.2146
56 -193.525866 0.298E-03 0.346089 0.229E-02 0.009192 0.413E-04 449.2414
58 -193.525880 0.295E-03 0.346216 0.226E-02 0.009193 0.409E-04 452.8765
60 -193.525820 0.288E-03 0.345742 0.221E-02 0.009186 0.399E-04 455.0128
61 -193.525892 0.293E-03 0.346261 0.224E-02 0.009196 0.407E-04 456.4595
62 -193.525879 0.286E-03 0.346265 0.218E-02 0.009192 0.401E-04 458.4368
63 -193.525876 0.282E-03 0.346251 0.214E-02 0.009192 0.395E-04 462.1584
65 -193.525887 0.275E-03 0.346314 0.208E-02 0.009194 0.386E-04 463.7673
67 -193.525901 0.275E-03 0.346359 0.209E-02 0.009197 0.385E-04 466.0312
68 -193.525927 0.269E-03 0.346540 0.204E-02 0.009201 0.378E-04 467.9949
69 -193.525876 0.270E-03 0.346113 0.205E-02 0.009195 0.378E-04 470.9802
71 -193.525907 0.265E-03 0.346364 0.201E-02 0.009199 0.371E-04 474.4233
73 -193.525936 0.268E-03 0.346573 0.201E-02 0.009203 0.381E-04 476.5126
74 -193.525904 0.266E-03 0.346315 0.200E-02 0.009199 0.378E-04 480.1554
76 -193.525951 0.265E-03 0.346659 0.198E-02 0.009206 0.377E-04 482.5155
77 -193.525944 0.261E-03 0.346639 0.196E-02 0.009205 0.372E-04 486.1107
78 -193.525991 0.262E-03 0.347034 0.197E-02 0.009210 0.371E-04 487.9044
80 -193.526008 0.258E-03 0.347205 0.195E-02 0.009212 0.364E-04 491.6585
81 -193.526020 0.255E-03 0.347260 0.192E-02 0.009215 0.363E-04 493.3310
82 -193.526008 0.252E-03 0.347225 0.190E-02 0.009212 0.360E-04 495.1306
84 -193.525963 0.248E-03 0.346894 0.187E-02 0.009205 0.354E-04 498.0404
85 -193.525922 0.249E-03 0.346584 0.187E-02 0.009200 0.354E-04 499.8954
86 -193.525902 0.247E-03 0.346418 0.186E-02 0.009197 0.351E-04 502.5977
87 -193.525912 0.244E-03 0.346441 0.183E-02 0.009200 0.348E-04 505.4167
89 -193.525884 0.245E-03 0.346312 0.184E-02 0.009194 0.347E-04 507.3631
91 -193.525826 0.243E-03 0.345894 0.183E-02 0.009186 0.345E-04 511.5646
92 -193.525803 0.241E-03 0.345670 0.182E-02 0.009184 0.340E-04 513.5313
93 -193.525807 0.238E-03 0.345698 0.180E-02 0.009184 0.337E-04 515.1735
95 -193.525801 0.234E-03 0.345622 0.176E-02 0.009183 0.330E-04 516.6754
96 -193.525810 0.231E-03 0.345721 0.175E-02 0.009184 0.327E-04 519.1561
97 -193.525822 0.228E-03 0.345771 0.172E-02 0.009186 0.322E-04 521.9171
100 -193.525799 0.228E-03 0.345595 0.172E-02 0.009184 0.323E-04 523.9753
101 -193.525794 0.226E-03 0.345552 0.170E-02 0.009183 0.320E-04 526.3947
103 -193.525778 0.222E-03 0.345450 0.167E-02 0.009180 0.314E-04 528.4177
104 -193.525794 0.219E-03 0.345626 0.164E-02 0.009181 0.309E-04 531.7810
105 -193.525798 0.216E-03 0.345637 0.163E-02 0.009182 0.307E-04 534.3652
107 -193.525816 0.213E-03 0.345726 0.160E-02 0.009185 0.302E-04 535.8832
109 -193.525789 0.209E-03 0.345496 0.157E-02 0.009182 0.297E-04 537.1672
110 -193.525794 0.207E-03 0.345568 0.155E-02 0.009182 0.295E-04 538.7663
111 -193.525836 0.210E-03 0.345875 0.157E-02 0.009188 0.298E-04 541.2584
112 -193.525813 0.209E-03 0.345700 0.157E-02 0.009184 0.297E-04 542.3874
113 -193.525821 0.207E-03 0.345775 0.155E-02 0.009185 0.294E-04 544.6235
114 -193.525884 0.215E-03 0.346235 0.161E-02 0.009194 0.304E-04 546.3390
115 -193.525858 0.214E-03 0.346031 0.161E-02 0.009191 0.304E-04 547.9080
118 -193.525859 0.209E-03 0.346055 0.156E-02 0.009190 0.297E-04 549.8524
120 -193.525862 0.206E-03 0.346082 0.154E-02 0.009190 0.292E-04 555.7763
123 -193.525823 0.202E-03 0.345819 0.151E-02 0.009185 0.288E-04 558.9432
124 -193.525787 0.204E-03 0.345554 0.152E-02 0.009180 0.290E-04 561.4970
125 -193.525746 0.206E-03 0.345342 0.154E-02 0.009172 0.293E-04 563.9965
126 -193.525759 0.205E-03 0.345394 0.153E-02 0.009175 0.292E-04 567.1076
128 -193.525722 0.204E-03 0.345161 0.153E-02 0.009169 0.291E-04 569.8946
131 -193.525746 0.200E-03 0.345306 0.150E-02 0.009173 0.285E-04 573.4337
132 -193.525761 0.199E-03 0.345493 0.148E-02 0.009173 0.285E-04 575.0666
135 -193.525731 0.197E-03 0.345220 0.148E-02 0.009170 0.282E-04 576.7503
136 -193.525717 0.197E-03 0.345125 0.147E-02 0.009168 0.281E-04 578.7116
137 -193.525684 0.198E-03 0.344887 0.148E-02 0.009163 0.283E-04 581.2278
138 -193.525694 0.197E-03 0.344966 0.147E-02 0.009165 0.281E-04 582.6606
139 -193.525719 0.197E-03 0.345187 0.147E-02 0.009167 0.280E-04 584.2311
141 -193.525735 0.196E-03 0.345333 0.147E-02 0.009169 0.279E-04 585.5023
142 -193.525730 0.195E-03 0.345287 0.146E-02 0.009169 0.277E-04 588.5812
143 -193.525724 0.193E-03 0.345283 0.145E-02 0.009167 0.276E-04 590.3784
144 -193.525734 0.192E-03 0.345356 0.144E-02 0.009168 0.274E-04 591.7442
146 -193.525703 0.192E-03 0.345102 0.143E-02 0.009164 0.273E-04 593.9903
147 -193.525667 0.194E-03 0.344854 0.145E-02 0.009159 0.276E-04 596.4005
148 -193.525669 0.193E-03 0.344861 0.144E-02 0.009159 0.274E-04 598.1722
149 -193.525666 0.191E-03 0.344822 0.143E-02 0.009159 0.272E-04 599.7002
151 -193.525698 0.193E-03 0.345010 0.144E-02 0.009165 0.276E-04 601.6163
152 -193.525699 0.192E-03 0.345013 0.143E-02 0.009165 0.274E-04 604.6373
153 -193.525717 0.191E-03 0.345164 0.143E-02 0.009167 0.274E-04 606.7014
154 -193.525745 0.190E-03 0.345358 0.142E-02 0.009171 0.273E-04 608.8902
155 -193.525767 0.190E-03 0.345493 0.142E-02 0.009175 0.273E-04 611.7695
157 -193.525750 0.189E-03 0.345396 0.140E-02 0.009172 0.271E-04 613.5341
158 -193.525759 0.188E-03 0.345441 0.139E-02 0.009173 0.270E-04 615.3177
159 -193.525771 0.187E-03 0.345510 0.139E-02 0.009175 0.269E-04 616.7612
160 -193.525768 0.186E-03 0.345484 0.138E-02 0.009175 0.267E-04 618.0417
162 -193.525789 0.184E-03 0.345613 0.136E-02 0.009179 0.265E-04 620.8521
163 -193.525799 0.183E-03 0.345662 0.136E-02 0.009180 0.264E-04 622.9222
165 -193.525789 0.182E-03 0.345590 0.135E-02 0.009179 0.262E-04 625.2205
167 -193.525808 0.181E-03 0.345750 0.134E-02 0.009181 0.261E-04 626.3983
168 -193.525819 0.181E-03 0.345833 0.134E-02 0.009183 0.260E-04 628.2049
169 -193.525789 0.182E-03 0.345621 0.135E-02 0.009178 0.262E-04 630.3552
170 -193.525801 0.181E-03 0.345732 0.134E-02 0.009180 0.261E-04 633.4562
171 -193.525813 0.181E-03 0.345804 0.134E-02 0.009182 0.260E-04 634.5131
172 -193.525785 0.178E-03 0.345580 0.132E-02 0.009178 0.256E-04 636.8778
174 -193.525805 0.181E-03 0.345807 0.137E-02 0.009180 0.258E-04 639.1464
175 -193.525803 0.180E-03 0.345767 0.136E-02 0.009180 0.256E-04 640.4281
176 -193.525797 0.179E-03 0.345722 0.135E-02 0.009179 0.255E-04 641.6688
177 -193.525781 0.179E-03 0.345575 0.135E-02 0.009177 0.254E-04 642.9518
179 -193.525806 0.179E-03 0.345786 0.135E-02 0.009181 0.254E-04 644.5226
181 -193.525825 0.177E-03 0.345946 0.134E-02 0.009183 0.251E-04 646.9938
182 -193.525832 0.176E-03 0.346017 0.133E-02 0.009183 0.249E-04 649.1349
185 -193.525811 0.174E-03 0.345904 0.132E-02 0.009180 0.247E-04 650.6300
186 -193.525795 0.174E-03 0.345775 0.132E-02 0.009178 0.246E-04 651.7653
188 -193.525764 0.173E-03 0.345526 0.131E-02 0.009174 0.244E-04 653.9251
189 -193.525746 0.173E-03 0.345373 0.131E-02 0.009172 0.244E-04 655.0461
190 -193.525745 0.172E-03 0.345379 0.130E-02 0.009171 0.242E-04 656.6231
191 -193.525765 0.172E-03 0.345525 0.130E-02 0.009174 0.242E-04 658.7061
193 -193.525773 0.170E-03 0.345587 0.129E-02 0.009175 0.240E-04 660.9303
194 -193.525784 0.170E-03 0.345662 0.129E-02 0.009177 0.240E-04 662.6320
196 -193.525776 0.168E-03 0.345575 0.127E-02 0.009176 0.238E-04 663.9818
197 -193.525776 0.167E-03 0.345545 0.126E-02 0.009177 0.237E-04 665.6175
198 -193.525764 0.167E-03 0.345458 0.126E-02 0.009175 0.236E-04 667.1433
201 -193.525752 0.165E-03 0.345365 0.125E-02 0.009174 0.234E-04 669.1940
203 -193.525729 0.165E-03 0.345179 0.125E-02 0.009171 0.233E-04 670.9456
206 -193.525717 0.163E-03 0.345083 0.123E-02 0.009169 0.231E-04 672.5700
207 -193.525703 0.163E-03 0.344979 0.123E-02 0.009167 0.231E-04 674.0553
210 -193.525707 0.161E-03 0.345009 0.122E-02 0.009168 0.228E-04 675.2757
213 -193.525718 0.159E-03 0.345103 0.120E-02 0.009169 0.225E-04 677.2483
215 -193.525729 0.158E-03 0.345175 0.119E-02 0.009171 0.224E-04 679.7855
216 -193.525723 0.158E-03 0.345129 0.119E-02 0.009170 0.223E-04 681.6071
218 -193.525726 0.156E-03 0.345202 0.118E-02 0.009169 0.221E-04 684.0608
220 -193.525746 0.156E-03 0.345326 0.117E-02 0.009173 0.220E-04 687.6097
224 -193.525763 0.155E-03 0.345430 0.117E-02 0.009175 0.220E-04 689.0234
226 -193.525772 0.155E-03 0.345476 0.117E-02 0.009177 0.220E-04 690.7073
227 -193.525771 0.154E-03 0.345479 0.116E-02 0.009177 0.219E-04 692.2005
228 -193.525758 0.154E-03 0.345382 0.116E-02 0.009175 0.218E-04 693.8770
229 -193.525759 0.153E-03 0.345389 0.115E-02 0.009175 0.217E-04 695.6860
231 -193.525778 0.153E-03 0.345518 0.115E-02 0.009178 0.217E-04 697.4587
232 -193.525772 0.153E-03 0.345470 0.115E-02 0.009177 0.216E-04 699.3154
234 -193.525767 0.152E-03 0.345430 0.114E-02 0.009176 0.215E-04 700.8578
237 -193.525778 0.152E-03 0.345518 0.114E-02 0.009178 0.214E-04 703.0747
239 -193.525764 0.151E-03 0.345424 0.114E-02 0.009176 0.213E-04 704.2878
242 -193.525758 0.149E-03 0.345424 0.113E-02 0.009174 0.211E-04 705.9671
244 -193.525800 0.150E-03 0.345741 0.113E-02 0.009180 0.211E-04 708.0893
247 -193.525791 0.148E-03 0.345636 0.112E-02 0.009180 0.209E-04 709.6545
248 -193.525806 0.148E-03 0.345737 0.112E-02 0.009182 0.209E-04 711.4485
251 -193.525799 0.147E-03 0.345688 0.111E-02 0.009181 0.207E-04 713.5706
253 -193.525798 0.146E-03 0.345673 0.110E-02 0.009181 0.206E-04 715.2963
255 -193.525785 0.145E-03 0.345582 0.109E-02 0.009179 0.205E-04 717.3971
257 -193.525772 0.144E-03 0.345512 0.109E-02 0.009177 0.205E-04 719.6680
258 -193.525773 0.144E-03 0.345530 0.108E-02 0.009177 0.204E-04 720.9082
259 -193.525778 0.141E-03 0.345579 0.106E-02 0.009178 0.199E-04 721.9678
260 -193.525778 0.140E-03 0.345578 0.106E-02 0.009177 0.198E-04 723.2348
263 -193.525770 0.139E-03 0.345504 0.105E-02 0.009177 0.196E-04 727.2049
266 -193.525743 0.138E-03 0.345316 0.104E-02 0.009172 0.195E-04 728.6820
267 -193.525734 0.138E-03 0.345243 0.104E-02 0.009172 0.195E-04 730.0599
269 -193.525739 0.137E-03 0.345280 0.104E-02 0.009172 0.194E-04 731.1331
270 -193.525732 0.137E-03 0.345228 0.103E-02 0.009171 0.193E-04 732.4999
271 -193.525725 0.137E-03 0.345179 0.103E-02 0.009170 0.193E-04 733.5082
272 -193.525721 0.136E-03 0.345156 0.103E-02 0.009169 0.193E-04 735.4968
275 -193.525720 0.135E-03 0.345127 0.102E-02 0.009170 0.191E-04 736.8481
277 -193.525708 0.133E-03 0.345048 0.100E-02 0.009168 0.188E-04 739.1306
280 -193.525729 0.133E-03 0.345230 0.100E-02 0.009170 0.188E-04 740.6246
282 -193.525737 0.132E-03 0.345263 0.100E-02 0.009172 0.187E-04 741.7350
284 -193.525736 0.132E-03 0.345247 0.993E-03 0.009172 0.186E-04 743.5928
287 -193.525721 0.131E-03 0.345130 0.987E-03 0.009170 0.185E-04 744.9499
288 -193.525716 0.130E-03 0.345093 0.985E-03 0.009169 0.184E-04 746.2393
290 -193.525704 0.130E-03 0.345009 0.980E-03 0.009168 0.183E-04 747.6135
292 -193.525699 0.128E-03 0.344945 0.971E-03 0.009167 0.181E-04 749.0437
293 -193.525697 0.128E-03 0.344939 0.968E-03 0.009167 0.180E-04 750.5731
294 -193.525693 0.128E-03 0.344912 0.965E-03 0.009166 0.180E-04 752.1224
297 -193.525701 0.127E-03 0.344979 0.961E-03 0.009167 0.179E-04 753.9220
299 -193.525693 0.126E-03 0.344915 0.956E-03 0.009166 0.178E-04 756.5877
302 -193.525696 0.125E-03 0.344948 0.947E-03 0.009167 0.176E-04 758.0100
305 -193.525693 0.124E-03 0.344930 0.945E-03 0.009166 0.175E-04 759.2048
306 -193.525697 0.124E-03 0.344954 0.942E-03 0.009167 0.174E-04 760.3333
307 -193.525691 0.124E-03 0.344911 0.940E-03 0.009166 0.174E-04 762.0037
308 -193.525687 0.123E-03 0.344880 0.938E-03 0.009166 0.174E-04 763.4840
310 -193.525660 0.123E-03 0.344678 0.938E-03 0.009162 0.173E-04 764.5969
311 -193.525671 0.123E-03 0.344766 0.939E-03 0.009163 0.173E-04 766.1329
312 -193.525675 0.123E-03 0.344791 0.936E-03 0.009164 0.172E-04 767.7229
316 -193.525671 0.122E-03 0.344776 0.927E-03 0.009163 0.170E-04 769.6897
317 -193.525674 0.121E-03 0.344799 0.924E-03 0.009163 0.170E-04 771.5273
320 -193.525657 0.121E-03 0.344692 0.921E-03 0.009161 0.170E-04 773.2599
322 -193.525650 0.120E-03 0.344638 0.916E-03 0.009160 0.169E-04 774.9886
325 -193.525651 0.119E-03 0.344637 0.908E-03 0.009160 0.167E-04 777.0223
328 -193.525640 0.118E-03 0.344564 0.901E-03 0.009158 0.166E-04 778.7817
329 -193.525641 0.118E-03 0.344569 0.898E-03 0.009159 0.165E-04 780.0857
331 -193.525638 0.117E-03 0.344534 0.893E-03 0.009158 0.164E-04 782.1715
337 -193.525605 0.117E-03 0.344296 0.888E-03 0.009154 0.164E-04 783.4793
338 -193.525607 0.116E-03 0.344304 0.885E-03 0.009154 0.163E-04 784.6116
342 -193.525598 0.115E-03 0.344246 0.879E-03 0.009152 0.162E-04 787.2167
346 -193.525596 0.115E-03 0.344219 0.872E-03 0.009152 0.161E-04 789.0704
348 -193.525596 0.114E-03 0.344207 0.869E-03 0.009153 0.160E-04 790.4417
350 -193.525622 0.113E-03 0.344349 0.859E-03 0.009158 0.158E-04 793.8115
355 -193.525640 0.112E-03 0.344488 0.853E-03 0.009160 0.157E-04 794.9200
357 -193.525649 0.112E-03 0.344534 0.852E-03 0.009162 0.157E-04 796.6749
359 -193.525646 0.111E-03 0.344511 0.847E-03 0.009161 0.156E-04 798.0211
361 -193.525638 0.111E-03 0.344447 0.844E-03 0.009160 0.156E-04 799.4243
363 -193.525635 0.110E-03 0.344442 0.840E-03 0.009159 0.155E-04 800.4728
365 -193.525640 0.110E-03 0.344491 0.836E-03 0.009160 0.154E-04 801.5424
367 -193.525650 0.110E-03 0.344564 0.837E-03 0.009161 0.155E-04 802.7168
369 -193.525648 0.110E-03 0.344555 0.833E-03 0.009161 0.154E-04 804.2508
370 -193.525650 0.109E-03 0.344552 0.831E-03 0.009161 0.154E-04 806.0236
372 -193.525666 0.110E-03 0.344686 0.832E-03 0.009163 0.154E-04 807.1377
374 -193.525663 0.109E-03 0.344676 0.828E-03 0.009163 0.153E-04 808.3744
375 -193.525663 0.109E-03 0.344683 0.825E-03 0.009163 0.153E-04 809.5606
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.161488215892476E-003
-------
.. >>>>> [ RES MEM : 3.730965 GB ] [ VIRT MEM : 13.569817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3630.238888 s ] [ CPU TIME: 191742.026407 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.730965 GB ] [ VIRT MEM : 13.569817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3630.251114 s ] [ CPU TIME: 191742.038509 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9244720757534484
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.47102122
# PT2 -0.05463769 0.00010822
# rPT2 -0.05414167 0.00010724
#
# E+PT2 -193.52565891 0.00010822
# E+rPT2 -193.52516290 0.00010724
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.397410998525572E-003
E = -193.471021224469
Variance = 0.344681042165271 +/- 8.231789384562986E-004
PT norm = 9.571566337800974E-002 +/- 7.918408773021034E-005
PT2 = -5.463769049058289E-002 +/- 1.082209210648144E-004
rPT2 = -5.414167219874536E-002 +/- 1.072384572028599E-004
E+PT2 = -193.525658914959 +/- 1.082209210648144E-004
E+rPT2 = -193.525162896668 +/- 1.072384572028599E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.056172563389
Vee = 219.314771816613
Vecp = 0.000000000000000E+000
T = 193.380363545265
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0621 -193.54712877
-0.0712 -193.54742061
-0.0829 -193.54476969
-0.0963 -193.54449348
-0.1130 -193.54421205
-0.1344 -193.54359612
-0.1611 -193.54280782
=========== ===================
* Number of unique alpha determinants 127916
* Number of unique beta determinants 127931
.. >>>>> [ RES MEM : 4.125126 GB ] [ VIRT MEM : 13.986053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3974.601034 s ] [ CPU TIME: 192456.045680 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) 2.507582440972328
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4710212245 0.003397 0.185E-02
1 -193.4809247852 0.003124 0.891E-04
2 -193.4810895337 0.003117 0.576E-05
3 -193.4811085125 0.003130 0.101E-05
4 -193.4811116338 0.003128 0.156E-06
5 -193.4811121224 0.003127 0.293E-07
6 -193.4811122107 0.003129 0.516E-08
7 -193.4811122271 0.003130 0.870E-09
8 -193.4811122299 0.003131 0.129E-09
9 -193.4811122303 0.003131 0.181E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.378662 GB ] [ VIRT MEM : 15.520927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7445.338315 s ] [ CPU TIME: 196960.966259 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.109097 GB ] [ VIRT MEM : 13.956951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7445.446985 s ] [ CPU TIME: 196974.876501 s ] <<<<< ..
* Energy of state 1 -193.4811122303496
* S^2 of state 1 0.3130714186052500E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.087357 GB ] [ VIRT MEM : 13.951668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7454.948937 s ] [ CPU TIME: 197159.112083 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.026745 GB ] [ VIRT MEM : 13.874020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7455.700463 s ] [ CPU TIME: 197230.911283 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -193.4811122303496
.. >>>>> [ RES MEM : 4.175632 GB ] [ VIRT MEM : 14.023540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7456.177718 s ] [ CPU TIME: 197284.386030 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.175632 GB ] [ VIRT MEM : 14.023540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7456.196143 s ] [ CPU TIME: 197284.404336 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 1430401
* Number of fragmented tasks 7697
* Number of threads for PT2 128
* Memory (Gb) 25.16121353156865
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.529338 0.349E-03 0.313895 0.409E-03 0.007824 0.118E-03 386.5979
4 -193.529705 0.462E-03 0.317143 0.341E-02 0.007867 0.930E-04 451.1241
5 -193.529137 0.704E-03 0.313549 0.463E-02 0.007778 0.119E-03 499.5127
6 -193.528605 0.797E-03 0.310104 0.521E-02 0.007689 0.134E-03 553.3306
7 -193.528547 0.670E-03 0.309557 0.441E-02 0.007681 0.112E-03 588.5995
8 -193.528255 0.658E-03 0.306919 0.473E-02 0.007647 0.104E-03 646.4575
9 -193.528304 0.583E-03 0.306805 0.425E-02 0.007664 0.894E-04 694.1583
10 -193.528459 0.543E-03 0.307640 0.391E-02 0.007691 0.839E-04 705.5660
11 -193.528076 0.627E-03 0.305339 0.424E-02 0.007629 0.989E-04 714.2409
12 -193.528076 0.577E-03 0.304765 0.397E-02 0.007638 0.916E-04 737.8981
13 -193.527928 0.553E-03 0.303746 0.381E-02 0.007617 0.872E-04 749.0684
14 -193.528163 0.561E-03 0.305578 0.397E-02 0.007646 0.850E-04 778.1572
15 -193.528243 0.517E-03 0.306003 0.368E-02 0.007659 0.778E-04 801.2571
16 -193.528126 0.492E-03 0.305080 0.355E-02 0.007644 0.736E-04 806.1402
17 -193.528307 0.497E-03 0.306314 0.356E-02 0.007671 0.743E-04 816.1799
18 -193.528306 0.468E-03 0.305918 0.337E-02 0.007680 0.705E-04 827.6094
19 -193.528389 0.458E-03 0.306659 0.334E-02 0.007688 0.678E-04 861.0794
20 -193.528385 0.434E-03 0.306731 0.316E-02 0.007685 0.644E-04 895.0315
21 -193.528439 0.419E-03 0.307226 0.301E-02 0.007690 0.633E-04 899.9504
22 -193.528259 0.431E-03 0.305750 0.317E-02 0.007670 0.634E-04 910.6699
23 -193.528412 0.440E-03 0.307364 0.344E-02 0.007682 0.618E-04 918.5524
24 -193.528443 0.422E-03 0.307607 0.330E-02 0.007687 0.593E-04 935.1599
25 -193.528231 0.453E-03 0.306205 0.349E-02 0.007654 0.634E-04 943.5831
26 -193.528198 0.436E-03 0.306030 0.335E-02 0.007648 0.612E-04 949.7301
27 -193.528224 0.420E-03 0.306268 0.323E-02 0.007650 0.589E-04 981.2894
28 -193.528308 0.414E-03 0.306930 0.320E-02 0.007661 0.571E-04 1008.3442
29 -193.528263 0.401E-03 0.306485 0.312E-02 0.007656 0.551E-04 1023.6369
30 -193.528115 0.417E-03 0.305168 0.331E-02 0.007640 0.556E-04 1047.8473
31 -193.527985 0.424E-03 0.304296 0.332E-02 0.007620 0.576E-04 1056.2451
32 -193.528125 0.435E-03 0.305381 0.338E-02 0.007639 0.596E-04 1070.7088
33 -193.528063 0.427E-03 0.304836 0.333E-02 0.007631 0.584E-04 1078.2286
34 -193.528167 0.425E-03 0.305755 0.336E-02 0.007644 0.571E-04 1095.8473
35 -193.528165 0.412E-03 0.305816 0.326E-02 0.007641 0.555E-04 1105.0623
36 -193.528133 0.402E-03 0.305561 0.318E-02 0.007637 0.541E-04 1114.5547
37 -193.528308 0.432E-03 0.307083 0.345E-02 0.007658 0.574E-04 1120.3438
38 -193.528414 0.434E-03 0.307839 0.346E-02 0.007673 0.577E-04 1126.7697
39 -193.528440 0.424E-03 0.307958 0.337E-02 0.007677 0.564E-04 1134.8005
40 -193.528371 0.419E-03 0.307398 0.333E-02 0.007667 0.557E-04 1143.6977
41 -193.528391 0.410E-03 0.307289 0.325E-02 0.007676 0.553E-04 1158.0378
42 -193.528294 0.412E-03 0.306524 0.326E-02 0.007663 0.555E-04 1167.8776
43 -193.528399 0.416E-03 0.307138 0.325E-02 0.007681 0.572E-04 1178.8347
44 -193.528331 0.412E-03 0.306552 0.323E-02 0.007673 0.565E-04 1183.1645
45 -193.528326 0.405E-03 0.306368 0.318E-02 0.007677 0.552E-04 1189.1436
46 -193.528244 0.404E-03 0.305786 0.317E-02 0.007665 0.554E-04 1190.6453
47 -193.528252 0.396E-03 0.305883 0.310E-02 0.007666 0.542E-04 1199.7349
48 -193.528214 0.387E-03 0.305388 0.304E-02 0.007665 0.529E-04 1205.5973
49 -193.528287 0.386E-03 0.305745 0.300E-02 0.007679 0.537E-04 1213.8541
50 -193.528252 0.382E-03 0.305410 0.298E-02 0.007675 0.527E-04 1220.3549
51 -193.528248 0.374E-03 0.305304 0.292E-02 0.007676 0.517E-04 1227.8969
52 -193.528235 0.368E-03 0.305256 0.288E-02 0.007672 0.508E-04 1234.1635
53 -193.528260 0.362E-03 0.305410 0.282E-02 0.007677 0.500E-04 1235.6546
54 -193.528414 0.388E-03 0.306720 0.307E-02 0.007696 0.524E-04 1243.7770
55 -193.528343 0.389E-03 0.306278 0.306E-02 0.007684 0.528E-04 1249.2246
56 -193.528389 0.385E-03 0.306660 0.303E-02 0.007690 0.522E-04 1250.9965
58 -193.528405 0.372E-03 0.306807 0.294E-02 0.007692 0.504E-04 1259.1268
59 -193.528424 0.366E-03 0.306919 0.289E-02 0.007695 0.497E-04 1260.3164
60 -193.528422 0.360E-03 0.306769 0.285E-02 0.007698 0.489E-04 1264.0849
61 -193.528452 0.354E-03 0.306990 0.278E-02 0.007702 0.483E-04 1269.4391
62 -193.528552 0.362E-03 0.307650 0.281E-02 0.007717 0.500E-04 1274.2977
63 -193.528564 0.357E-03 0.307830 0.277E-02 0.007717 0.492E-04 1283.5114
65 -193.528623 0.353E-03 0.308180 0.271E-02 0.007727 0.495E-04 1285.4637
67 -193.528599 0.345E-03 0.307975 0.266E-02 0.007724 0.483E-04 1291.2871
68 -193.528570 0.341E-03 0.307703 0.263E-02 0.007721 0.477E-04 1295.5374
69 -193.528625 0.341E-03 0.308091 0.262E-02 0.007729 0.478E-04 1302.8177
70 -193.528659 0.338E-03 0.308354 0.260E-02 0.007734 0.473E-04 1304.8371
71 -193.528699 0.333E-03 0.308679 0.256E-02 0.007739 0.467E-04 1311.2548
72 -193.528710 0.328E-03 0.308794 0.252E-02 0.007740 0.461E-04 1312.3439
73 -193.528656 0.328E-03 0.308354 0.253E-02 0.007733 0.460E-04 1316.8548
74 -193.528618 0.326E-03 0.308074 0.251E-02 0.007728 0.456E-04 1325.6330
75 -193.528615 0.322E-03 0.307987 0.248E-02 0.007729 0.450E-04 1329.1179
76 -193.528564 0.321E-03 0.307587 0.248E-02 0.007722 0.449E-04 1331.7780
77 -193.528508 0.318E-03 0.307256 0.245E-02 0.007712 0.443E-04 1342.2777
78 -193.528533 0.315E-03 0.307493 0.243E-02 0.007715 0.438E-04 1347.1358
80 -193.528450 0.312E-03 0.306777 0.242E-02 0.007705 0.433E-04 1355.5357
81 -193.528440 0.309E-03 0.306650 0.239E-02 0.007704 0.428E-04 1357.0401
82 -193.528439 0.305E-03 0.306680 0.236E-02 0.007704 0.423E-04 1363.0486
84 -193.528518 0.304E-03 0.307183 0.235E-02 0.007716 0.424E-04 1369.2196
85 -193.528538 0.301E-03 0.307332 0.232E-02 0.007719 0.420E-04 1374.1883
86 -193.528539 0.298E-03 0.307361 0.230E-02 0.007719 0.415E-04 1380.0611
87 -193.528480 0.300E-03 0.306929 0.231E-02 0.007710 0.419E-04 1387.0633
89 -193.528465 0.293E-03 0.306888 0.225E-02 0.007706 0.408E-04 1391.5449
90 -193.528495 0.291E-03 0.307035 0.223E-02 0.007712 0.407E-04 1393.5843
91 -193.528508 0.288E-03 0.307048 0.221E-02 0.007715 0.404E-04 1401.8353
92 -193.528508 0.286E-03 0.307014 0.220E-02 0.007715 0.401E-04 1405.6361
93 -193.528546 0.286E-03 0.307251 0.219E-02 0.007721 0.401E-04 1411.0677
95 -193.528553 0.280E-03 0.307304 0.215E-02 0.007722 0.393E-04 1413.6391
96 -193.528558 0.277E-03 0.307260 0.212E-02 0.007724 0.389E-04 1419.4507
97 -193.528587 0.275E-03 0.307508 0.210E-02 0.007728 0.388E-04 1425.5266
98 -193.528622 0.275E-03 0.307742 0.209E-02 0.007733 0.388E-04 1428.2395
100 -193.528591 0.270E-03 0.307526 0.206E-02 0.007729 0.382E-04 1430.9482
101 -193.528552 0.270E-03 0.307218 0.206E-02 0.007724 0.381E-04 1432.9986
103 -193.528591 0.266E-03 0.307593 0.204E-02 0.007728 0.375E-04 1440.9490
104 -193.528569 0.265E-03 0.307382 0.203E-02 0.007725 0.372E-04 1447.9658
105 -193.528557 0.263E-03 0.307274 0.201E-02 0.007724 0.369E-04 1458.4617
109 -193.528506 0.258E-03 0.306907 0.197E-02 0.007717 0.361E-04 1462.2081
110 -193.528485 0.256E-03 0.306724 0.196E-02 0.007715 0.359E-04 1464.1706
111 -193.528462 0.255E-03 0.306618 0.195E-02 0.007710 0.358E-04 1469.8868
112 -193.528425 0.255E-03 0.306336 0.195E-02 0.007705 0.359E-04 1471.4216
113 -193.528395 0.255E-03 0.306124 0.194E-02 0.007701 0.358E-04 1476.3542
114 -193.528391 0.252E-03 0.306078 0.191E-02 0.007700 0.354E-04 1481.0493
115 -193.528422 0.251E-03 0.306391 0.192E-02 0.007704 0.353E-04 1484.8031
118 -193.528343 0.250E-03 0.305842 0.191E-02 0.007692 0.352E-04 1488.4220
119 -193.528336 0.248E-03 0.305782 0.189E-02 0.007691 0.349E-04 1491.1370
120 -193.528315 0.247E-03 0.305630 0.188E-02 0.007688 0.347E-04 1498.9189
122 -193.528327 0.245E-03 0.305734 0.187E-02 0.007690 0.344E-04 1502.5828
123 -193.528345 0.244E-03 0.305804 0.186E-02 0.007693 0.343E-04 1510.0389
124 -193.528366 0.242E-03 0.305941 0.185E-02 0.007697 0.341E-04 1516.9941
125 -193.528358 0.241E-03 0.305872 0.183E-02 0.007696 0.339E-04 1523.4313
126 -193.528340 0.239E-03 0.305699 0.183E-02 0.007694 0.337E-04 1529.1278
127 -193.528346 0.238E-03 0.305755 0.181E-02 0.007694 0.334E-04 1530.6928
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414 -193.528099 0.108E-03 0.304196 0.842E-03 0.007654 0.150E-04 2153.6092
415 -193.528099 0.108E-03 0.304200 0.839E-03 0.007654 0.150E-04 2155.8201
418 -193.528099 0.107E-03 0.304208 0.834E-03 0.007654 0.149E-04 2159.6571
421 -193.528105 0.108E-03 0.304261 0.833E-03 0.007655 0.149E-04 2163.4897
422 -193.528100 0.107E-03 0.304215 0.833E-03 0.007654 0.149E-04 2166.0132
423 -193.528099 0.107E-03 0.304209 0.831E-03 0.007654 0.149E-04 2167.9232
425 -193.528111 0.107E-03 0.304293 0.829E-03 0.007655 0.149E-04 2169.3168
427 -193.528118 0.107E-03 0.304340 0.826E-03 0.007657 0.148E-04 2171.9929
428 -193.528111 0.107E-03 0.304285 0.826E-03 0.007656 0.148E-04 2173.6850
430 -193.528114 0.106E-03 0.304315 0.824E-03 0.007656 0.148E-04 2176.1938
432 -193.528108 0.106E-03 0.304268 0.821E-03 0.007655 0.147E-04 2178.3346
433 -193.528114 0.106E-03 0.304309 0.820E-03 0.007656 0.147E-04 2180.1866
436 -193.528108 0.105E-03 0.304250 0.816E-03 0.007656 0.146E-04 2181.4852
437 -193.528106 0.105E-03 0.304230 0.814E-03 0.007655 0.146E-04 2182.8799
439 -193.528089 0.103E-03 0.304124 0.798E-03 0.007652 0.142E-04 2186.4073
441 -193.528082 0.102E-03 0.304081 0.796E-03 0.007651 0.142E-04 2188.7981
442 -193.528082 0.102E-03 0.304081 0.795E-03 0.007651 0.141E-04 2191.3561
445 -193.528089 0.102E-03 0.304130 0.791E-03 0.007652 0.141E-04 2193.1121
446 -193.528097 0.102E-03 0.304195 0.792E-03 0.007653 0.141E-04 2194.2095
448 -193.528099 0.102E-03 0.304223 0.789E-03 0.007654 0.140E-04 2195.4167
450 -193.528106 0.102E-03 0.304266 0.789E-03 0.007655 0.141E-04 2199.3654
454 -193.528098 0.101E-03 0.304229 0.785E-03 0.007653 0.140E-04 2204.6985
457 -193.528093 0.101E-03 0.304190 0.782E-03 0.007652 0.139E-04 2207.1564
459 -193.528097 0.101E-03 0.304238 0.783E-03 0.007653 0.139E-04 2208.7159
462 -193.528103 0.100E-03 0.304296 0.780E-03 0.007653 0.139E-04 2211.2343
463 -193.528107 0.100E-03 0.304334 0.779E-03 0.007654 0.139E-04 2213.1712
467 -193.528100 0.100E-03 0.304268 0.778E-03 0.007653 0.138E-04 2214.7033
469 -193.528087 0.995E-04 0.304214 0.774E-03 0.007650 0.137E-04 2216.1390
472 -193.528077 0.991E-04 0.304131 0.772E-03 0.007649 0.137E-04 2217.3759
473 -193.528089 0.997E-04 0.304236 0.778E-03 0.007651 0.137E-04 2219.4582
474 -193.528094 0.996E-04 0.304272 0.777E-03 0.007651 0.137E-04 2221.0934
475 -193.528093 0.994E-04 0.304271 0.775E-03 0.007651 0.137E-04 2222.5358
477 -193.528099 0.991E-04 0.304310 0.773E-03 0.007652 0.136E-04 2224.3449
480 -193.528095 0.985E-04 0.304281 0.768E-03 0.007651 0.136E-04 2226.3926
481 -193.528096 0.983E-04 0.304296 0.767E-03 0.007652 0.135E-04 2228.9604
482 -193.528097 0.981E-04 0.304298 0.765E-03 0.007652 0.135E-04 2232.0307
485 -193.528106 0.979E-04 0.304362 0.763E-03 0.007653 0.135E-04 2233.3205
487 -193.528117 0.979E-04 0.304446 0.763E-03 0.007654 0.135E-04 2236.0429
489 -193.528119 0.977E-04 0.304455 0.761E-03 0.007655 0.134E-04 2238.6725
490 -193.528116 0.975E-04 0.304427 0.760E-03 0.007654 0.134E-04 2239.9960
492 -193.528105 0.974E-04 0.304342 0.759E-03 0.007653 0.134E-04 2241.8529
493 -193.528107 0.973E-04 0.304361 0.758E-03 0.007653 0.134E-04 2243.6821
495 -193.528106 0.970E-04 0.304348 0.756E-03 0.007653 0.133E-04 2245.4349
496 -193.528108 0.968E-04 0.304376 0.755E-03 0.007653 0.133E-04 2246.5592
497 -193.528111 0.967E-04 0.304401 0.754E-03 0.007654 0.133E-04 2248.9119
502 -193.528133 0.947E-04 0.304563 0.737E-03 0.007657 0.131E-04 2250.8212
504 -193.528133 0.943E-04 0.304575 0.734E-03 0.007657 0.130E-04 2251.9917
507 -193.528123 0.942E-04 0.304503 0.733E-03 0.007655 0.130E-04 2254.6666
511 -193.528140 0.941E-04 0.304617 0.731E-03 0.007658 0.130E-04 2257.7037
515 -193.528142 0.937E-04 0.304632 0.728E-03 0.007658 0.129E-04 2259.8214
516 -193.528135 0.938E-04 0.304578 0.729E-03 0.007657 0.130E-04 2262.2466
518 -193.528133 0.934E-04 0.304569 0.726E-03 0.007657 0.129E-04 2263.4075
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.656307497154497E-003
-------
.. >>>>> [ RES MEM : 3.741749 GB ] [ VIRT MEM : 13.699593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9727.331916 s ] [ CPU TIME: 485913.000559 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.741760 GB ] [ VIRT MEM : 13.699593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9727.355942 s ] [ CPU TIME: 485913.024413 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9351454122538979
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.48111223
# PT2 -0.04701702 0.00009335
# rPT2 -0.04665978 0.00009265
#
# E+PT2 -193.52812925 0.00009335
# E+rPT2 -193.52777201 0.00009265
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.130714186052500E-003
E = -193.481112230350
Variance = 0.304533088804947 +/- 7.254702247736871E-004
PT norm = 8.750032855455171E-002 +/- 7.366626084036464E-005
PT2 = -4.701701887268778E-002 +/- 9.335495985035913E-005
rPT2 = -4.665977727015870E-002 +/- 9.264563637004054E-005
E+PT2 = -193.528129249222 +/- 9.335495985035913E-005
E+rPT2 = -193.527772007620 +/- 9.264563637004054E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.055399642688
Vee = 219.289285158799
Vecp = 0.000000000000000E+000
T = 193.394986276496
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0541 -193.54404336
-0.0621 -193.54550654
-0.0712 -193.54630447
-0.0829 -193.54494257
-0.0963 -193.54469312
-0.1130 -193.54442635
-0.1344 -193.54388608
=========== ===================
* Number of unique alpha determinants 215461
* Number of unique beta determinants 215461
.. >>>>> [ RES MEM : 4.292835 GB ] [ VIRT MEM : 14.220207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10704.703411 s ] [ CPU TIME: 487318.761392 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) 4.802959136664867
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4811122304 0.003131 0.160E-02
1 -193.4900554708 0.002821 0.122E-03
2 -193.4902230608 0.002820 0.665E-05
3 -193.4902443081 0.002838 0.110E-05
4 -193.4902481685 0.002835 0.218E-06
5 -193.4902489106 0.002832 0.449E-07
6 -193.4902490598 0.002832 0.925E-08
7 -193.4902490900 0.002833 0.167E-08
8 -193.4902490956 0.002833 0.278E-09
9 -193.4902490965 0.002833 0.476E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.259930 GB ] [ VIRT MEM : 17.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20485.912605 s ] [ CPU TIME: 499151.646536 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.720943 GB ] [ VIRT MEM : 14.639511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20486.121116 s ] [ CPU TIME: 499169.462234 s ] <<<<< ..
* Energy of state 1 -193.4902490965143
* S^2 of state 1 0.2833257676706018E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.705696 GB ] [ VIRT MEM : 14.639511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20505.925691 s ] [ CPU TIME: 499445.257240 s ] <<<<< ..
* Number of generators 2621430
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.270622 GB ] [ VIRT MEM : 14.194466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20507.545996 s ] [ CPU TIME: 499537.412988 s ] <<<<< ..
* Number of selectors 2621430
* pt2_n_tasks_max 263
* PT2 Energy denominator -193.4902490965143
.. >>>>> [ RES MEM : 4.661812 GB ] [ VIRT MEM : 14.586079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20508.557845 s ] [ CPU TIME: 499632.130848 s ] <<<<< ..
* Number of generators 2621430
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.661812 GB ] [ VIRT MEM : 14.586079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20508.605366 s ] [ CPU TIME: 499632.178243 s ] <<<<< ..
* Number of selectors 2621430
* pt2_n_tasks_max 263
* Number of tasks 2833801
* Number of fragmented tasks 8263
* Number of threads for PT2 128
* Memory (Gb) 41.86586033590138
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.530861 0.193E-02 0.265515 0.177E-01 0.006505 0.199E-03 1926.1020
4 -193.531292 0.140E-02 0.271493 0.138E-01 0.006518 0.135E-03 2270.9243
5 -193.531096 0.108E-02 0.270107 0.105E-01 0.006491 0.106E-03 2570.2628
6 -193.531066 0.867E-03 0.269872 0.848E-02 0.006487 0.856E-04 2856.6105
7 -193.531472 0.845E-03 0.273174 0.792E-02 0.006534 0.880E-04 3051.7567
8 -193.530992 0.881E-03 0.269723 0.777E-02 0.006464 0.103E-03 3345.4217
9 -193.530660 0.847E-03 0.267350 0.725E-02 0.006417 0.103E-03 3597.0526
10 -193.530407 0.798E-03 0.265247 0.678E-02 0.006387 0.976E-04 3639.9068
11 -193.530248 0.734E-03 0.264441 0.617E-02 0.006355 0.929E-04 3687.6547
12 -193.530344 0.670E-03 0.265188 0.563E-02 0.006370 0.853E-04 3828.0221
13 -193.530094 0.661E-03 0.263659 0.539E-02 0.006329 0.874E-04 3879.7499
14 -193.530296 0.645E-03 0.265653 0.536E-02 0.006346 0.834E-04 4008.7702
15 -193.530288 0.601E-03 0.265306 0.503E-02 0.006350 0.773E-04 4143.1739
16 -193.530003 0.629E-03 0.263125 0.516E-02 0.006312 0.816E-04 4157.4937
17 -193.529939 0.594E-03 0.262401 0.490E-02 0.006308 0.767E-04 4195.7640
18 -193.530025 0.568E-03 0.263001 0.465E-02 0.006320 0.745E-04 4261.0453
19 -193.530118 0.545E-03 0.263695 0.445E-02 0.006333 0.716E-04 4442.7958
20 -193.530001 0.530E-03 0.262762 0.433E-02 0.006319 0.694E-04 4588.7065
21 -193.530016 0.503E-03 0.263007 0.414E-02 0.006319 0.652E-04 4613.3504
22 -193.529978 0.481E-03 0.262882 0.395E-02 0.006311 0.626E-04 4664.7765
23 -193.529993 0.460E-03 0.263140 0.378E-02 0.006311 0.598E-04 4703.3774
24 -193.530271 0.526E-03 0.265281 0.421E-02 0.006348 0.701E-04 4762.9270
25 -193.530288 0.505E-03 0.265422 0.404E-02 0.006350 0.672E-04 4811.6862
26 -193.530456 0.514E-03 0.266495 0.403E-02 0.006377 0.699E-04 4839.9539
27 -193.530319 0.513E-03 0.265420 0.403E-02 0.006359 0.695E-04 4998.7778
28 -193.530278 0.496E-03 0.265058 0.390E-02 0.006353 0.671E-04 5101.0338
29 -193.530237 0.483E-03 0.264812 0.378E-02 0.006346 0.656E-04 5175.0972
30 -193.530181 0.467E-03 0.264501 0.366E-02 0.006336 0.635E-04 5291.4878
31 -193.530232 0.454E-03 0.265007 0.358E-02 0.006341 0.611E-04 5328.5442
32 -193.530288 0.443E-03 0.265391 0.348E-02 0.006349 0.601E-04 5406.3558
33 -193.530199 0.437E-03 0.264867 0.341E-02 0.006333 0.600E-04 5447.6738
34 -193.530147 0.427E-03 0.264382 0.334E-02 0.006328 0.585E-04 5529.8569
35 -193.530261 0.430E-03 0.265321 0.338E-02 0.006342 0.583E-04 5571.6769
36 -193.530333 0.424E-03 0.265992 0.335E-02 0.006349 0.571E-04 5620.1458
37 -193.530361 0.413E-03 0.266229 0.327E-02 0.006353 0.557E-04 5648.5842
38 -193.530289 0.409E-03 0.265683 0.323E-02 0.006343 0.551E-04 5677.2273
39 -193.530289 0.398E-03 0.265805 0.315E-02 0.006341 0.537E-04 5717.8264
40 -193.530300 0.388E-03 0.265855 0.307E-02 0.006343 0.524E-04 5758.7428
41 -193.530341 0.382E-03 0.266158 0.302E-02 0.006350 0.516E-04 5817.9534
42 -193.530336 0.373E-03 0.266233 0.295E-02 0.006347 0.504E-04 5861.4467
43 -193.530302 0.366E-03 0.265949 0.289E-02 0.006343 0.494E-04 5910.3192
44 -193.530282 0.358E-03 0.265911 0.283E-02 0.006339 0.484E-04 5920.7089
45 -193.530167 0.370E-03 0.264932 0.291E-02 0.006326 0.501E-04 5952.7452
46 -193.530308 0.389E-03 0.266098 0.308E-02 0.006344 0.524E-04 5957.8962
47 -193.530274 0.382E-03 0.265916 0.302E-02 0.006337 0.517E-04 6003.8337
48 -193.530260 0.375E-03 0.265718 0.296E-02 0.006338 0.507E-04 6023.9187
49 -193.530230 0.369E-03 0.265610 0.291E-02 0.006331 0.501E-04 6055.3905
50 -193.530312 0.368E-03 0.266217 0.290E-02 0.006343 0.500E-04 6085.6282
51 -193.530323 0.361E-03 0.266342 0.285E-02 0.006344 0.490E-04 6112.9921
52 -193.530318 0.354E-03 0.266396 0.279E-02 0.006342 0.481E-04 6140.7328
53 -193.530318 0.348E-03 0.266475 0.273E-02 0.006341 0.474E-04 6156.2641
54 -193.530231 0.352E-03 0.265795 0.277E-02 0.006330 0.478E-04 6191.3795
55 -193.530187 0.348E-03 0.265507 0.273E-02 0.006323 0.475E-04 6219.0677
56 -193.530115 0.349E-03 0.264907 0.275E-02 0.006314 0.472E-04 6226.7133
57 -193.530167 0.346E-03 0.265271 0.272E-02 0.006322 0.471E-04 6229.4711
58 -193.530173 0.340E-03 0.265266 0.267E-02 0.006324 0.463E-04 6264.1372
59 -193.530247 0.344E-03 0.265811 0.270E-02 0.006335 0.468E-04 6266.9019
60 -193.530255 0.338E-03 0.265810 0.265E-02 0.006336 0.461E-04 6279.9188
61 -193.530222 0.334E-03 0.265569 0.262E-02 0.006332 0.455E-04 6305.8350
62 -193.530225 0.329E-03 0.265647 0.258E-02 0.006331 0.448E-04 6322.3548
63 -193.530222 0.323E-03 0.265636 0.253E-02 0.006331 0.441E-04 6361.5631
64 -193.530158 0.325E-03 0.265122 0.254E-02 0.006323 0.442E-04 6364.5565
65 -193.530256 0.335E-03 0.265803 0.260E-02 0.006338 0.460E-04 6376.8065
67 -193.530277 0.325E-03 0.265870 0.252E-02 0.006342 0.448E-04 6395.2088
68 -193.530338 0.327E-03 0.266384 0.254E-02 0.006349 0.447E-04 6418.1456
69 -193.530284 0.327E-03 0.265974 0.254E-02 0.006342 0.447E-04 6448.1856
70 -193.530250 0.324E-03 0.265785 0.251E-02 0.006336 0.444E-04 6451.3889
71 -193.530311 0.325E-03 0.266298 0.253E-02 0.006343 0.444E-04 6488.5685
72 -193.530262 0.324E-03 0.265907 0.252E-02 0.006337 0.442E-04 6492.1948
73 -193.530290 0.321E-03 0.266124 0.250E-02 0.006341 0.438E-04 6508.6136
74 -193.530330 0.318E-03 0.266479 0.247E-02 0.006345 0.434E-04 6548.2808
75 -193.530343 0.314E-03 0.266623 0.245E-02 0.006346 0.428E-04 6563.1845
76 -193.530329 0.310E-03 0.266614 0.241E-02 0.006343 0.423E-04 6576.3466
77 -193.530365 0.308E-03 0.266858 0.239E-02 0.006348 0.421E-04 6616.0037
78 -193.530366 0.304E-03 0.266807 0.236E-02 0.006350 0.416E-04 6639.4962
79 -193.530315 0.304E-03 0.266379 0.237E-02 0.006344 0.416E-04 6645.8258
80 -193.530392 0.310E-03 0.267049 0.244E-02 0.006352 0.420E-04 6683.0809
81 -193.530343 0.310E-03 0.266610 0.245E-02 0.006347 0.419E-04 6692.9668
82 -193.530355 0.307E-03 0.266717 0.242E-02 0.006348 0.414E-04 6719.3341
83 -193.530409 0.307E-03 0.267095 0.241E-02 0.006356 0.413E-04 6722.6275
84 -193.530395 0.303E-03 0.266981 0.239E-02 0.006354 0.409E-04 6749.0993
85 -193.530425 0.301E-03 0.267253 0.237E-02 0.006358 0.405E-04 6772.7278
86 -193.530439 0.298E-03 0.267402 0.235E-02 0.006359 0.400E-04 6802.5837
87 -193.530465 0.296E-03 0.267623 0.233E-02 0.006362 0.397E-04 6832.3648
89 -193.530417 0.292E-03 0.267208 0.231E-02 0.006356 0.392E-04 6857.4725
90 -193.530446 0.289E-03 0.267479 0.229E-02 0.006359 0.386E-04 6860.2812
91 -193.530454 0.286E-03 0.267558 0.226E-02 0.006360 0.382E-04 6896.8990
92 -193.530438 0.283E-03 0.267428 0.224E-02 0.006358 0.378E-04 6916.7098
93 -193.530400 0.282E-03 0.267133 0.223E-02 0.006352 0.378E-04 6937.9188
94 -193.530400 0.279E-03 0.267131 0.221E-02 0.006352 0.374E-04 6944.3642
95 -193.530414 0.277E-03 0.267265 0.219E-02 0.006354 0.370E-04 6953.9760
96 -193.530412 0.274E-03 0.267224 0.217E-02 0.006354 0.367E-04 6977.0005
97 -193.530415 0.271E-03 0.267276 0.215E-02 0.006354 0.363E-04 7006.5594
98 -193.530411 0.268E-03 0.267292 0.212E-02 0.006353 0.359E-04 7014.5505
99 -193.530404 0.266E-03 0.267208 0.210E-02 0.006353 0.356E-04 7016.4959
100 -193.530372 0.269E-03 0.266997 0.213E-02 0.006348 0.360E-04 7036.4254
101 -193.530428 0.272E-03 0.267386 0.214E-02 0.006356 0.366E-04 7046.8902
103 -193.530492 0.271E-03 0.267898 0.214E-02 0.006364 0.364E-04 7081.2620
104 -193.530549 0.274E-03 0.268407 0.218E-02 0.006371 0.367E-04 7115.2882
105 -193.530516 0.274E-03 0.268145 0.217E-02 0.006367 0.366E-04 7144.2448
106 -193.530492 0.271E-03 0.267901 0.216E-02 0.006365 0.363E-04 7146.3179
107 -193.530474 0.270E-03 0.267778 0.214E-02 0.006362 0.361E-04 7157.1751
108 -193.530489 0.267E-03 0.267867 0.212E-02 0.006364 0.359E-04 7160.0469
109 -193.530461 0.266E-03 0.267644 0.211E-02 0.006361 0.357E-04 7174.7100
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565 -193.530624 0.943E-04 0.268596 0.747E-03 0.006389 0.127E-04 11333.6649
566 -193.530624 0.941E-04 0.268609 0.745E-03 0.006389 0.127E-04 11334.6778
567 -193.530628 0.940E-04 0.268641 0.745E-03 0.006389 0.127E-04 11344.3145
568 -193.530624 0.940E-04 0.268614 0.744E-03 0.006389 0.127E-04 11356.7346
569 -193.530630 0.939E-04 0.268648 0.743E-03 0.006390 0.127E-04 11358.5673
570 -193.530638 0.942E-04 0.268735 0.747E-03 0.006390 0.127E-04 11369.6420
572 -193.530635 0.939E-04 0.268717 0.745E-03 0.006390 0.127E-04 11374.4921
573 -193.530631 0.938E-04 0.268685 0.744E-03 0.006389 0.127E-04 11384.3305
575 -193.530621 0.938E-04 0.268612 0.744E-03 0.006388 0.127E-04 11387.4775
576 -193.530630 0.940E-04 0.268671 0.745E-03 0.006389 0.127E-04 11399.0069
577 -193.530629 0.939E-04 0.268663 0.744E-03 0.006389 0.127E-04 11412.3035
579 -193.530631 0.936E-04 0.268673 0.741E-03 0.006390 0.127E-04 11416.7483
581 -193.530631 0.933E-04 0.268677 0.739E-03 0.006390 0.126E-04 11418.2311
582 -193.530634 0.932E-04 0.268686 0.738E-03 0.006390 0.126E-04 11427.4757
583 -193.530634 0.930E-04 0.268687 0.736E-03 0.006390 0.126E-04 11434.3264
584 -193.530639 0.930E-04 0.268732 0.737E-03 0.006391 0.126E-04 11443.5165
585 -193.530649 0.933E-04 0.268824 0.741E-03 0.006392 0.126E-04 11454.3262
587 -193.530655 0.931E-04 0.268875 0.740E-03 0.006393 0.126E-04 11458.9095
588 -193.530658 0.930E-04 0.268899 0.739E-03 0.006393 0.125E-04 11460.5075
589 -193.530653 0.930E-04 0.268864 0.738E-03 0.006392 0.125E-04 11468.8402
591 -193.530664 0.933E-04 0.268947 0.741E-03 0.006394 0.126E-04 11475.1085
592 -193.530674 0.936E-04 0.269024 0.744E-03 0.006395 0.126E-04 11482.5841
593 -193.530675 0.935E-04 0.269042 0.743E-03 0.006395 0.126E-04 11489.0767
594 -193.530666 0.938E-04 0.268955 0.744E-03 0.006394 0.127E-04 11498.2106
597 -193.530669 0.935E-04 0.268967 0.741E-03 0.006395 0.126E-04 11502.9609
599 -193.530666 0.933E-04 0.268943 0.739E-03 0.006394 0.126E-04 11512.9693
601 -193.530659 0.932E-04 0.268883 0.739E-03 0.006394 0.126E-04 11518.9477
602 -193.530665 0.932E-04 0.268928 0.739E-03 0.006394 0.126E-04 11526.8151
604 -193.530668 0.930E-04 0.268960 0.737E-03 0.006395 0.125E-04 11531.0998
606 -193.530664 0.927E-04 0.268934 0.735E-03 0.006394 0.125E-04 11541.6228
607 -193.530658 0.927E-04 0.268890 0.735E-03 0.006393 0.125E-04 11546.0390
608 -193.530656 0.926E-04 0.268875 0.734E-03 0.006393 0.125E-04 11556.2884
609 -193.530652 0.925E-04 0.268842 0.734E-03 0.006392 0.125E-04 11560.2986
610 -193.530649 0.925E-04 0.268818 0.733E-03 0.006392 0.125E-04 11562.6650
611 -193.530658 0.927E-04 0.268897 0.736E-03 0.006393 0.125E-04 11571.2499
612 -193.530668 0.931E-04 0.268985 0.740E-03 0.006394 0.125E-04 11579.2199
614 -193.530664 0.929E-04 0.268948 0.739E-03 0.006394 0.125E-04 11585.4483
616 -193.530667 0.929E-04 0.268963 0.738E-03 0.006394 0.125E-04 11592.1246
617 -193.530660 0.931E-04 0.268905 0.739E-03 0.006394 0.125E-04 11594.9312
618 -193.530655 0.930E-04 0.268869 0.739E-03 0.006393 0.125E-04 11602.4577
619 -193.530657 0.929E-04 0.268878 0.738E-03 0.006393 0.125E-04 11606.1561
620 -193.530659 0.927E-04 0.268900 0.737E-03 0.006393 0.125E-04 11607.3919
621 -193.530655 0.927E-04 0.268870 0.736E-03 0.006393 0.125E-04 11612.8977
622 -193.530656 0.925E-04 0.268872 0.735E-03 0.006393 0.124E-04 11616.3782
623 -193.530656 0.924E-04 0.268876 0.734E-03 0.006393 0.124E-04 11620.1876
624 -193.530649 0.925E-04 0.268821 0.735E-03 0.006392 0.124E-04 11627.5517
625 -193.530647 0.924E-04 0.268805 0.734E-03 0.006392 0.124E-04 11631.9842
626 -193.530649 0.923E-04 0.268834 0.733E-03 0.006392 0.124E-04 11636.8156
627 -193.530654 0.922E-04 0.268862 0.733E-03 0.006393 0.124E-04 11643.4384
628 -193.530653 0.921E-04 0.268850 0.732E-03 0.006393 0.124E-04 11645.4192
629 -193.530652 0.920E-04 0.268851 0.730E-03 0.006392 0.124E-04 11647.1856
630 -193.530655 0.919E-04 0.268880 0.730E-03 0.006393 0.124E-04 11653.6300
632 -193.530658 0.919E-04 0.268896 0.730E-03 0.006393 0.124E-04 11656.9184
633 -193.530660 0.918E-04 0.268923 0.730E-03 0.006393 0.123E-04 11661.7007
634 -193.530669 0.921E-04 0.268999 0.732E-03 0.006395 0.124E-04 11667.6312
636 -193.530658 0.922E-04 0.268912 0.733E-03 0.006393 0.124E-04 11669.0143
637 -193.530661 0.921E-04 0.268935 0.732E-03 0.006393 0.124E-04 11674.2218
638 -193.530663 0.920E-04 0.268949 0.731E-03 0.006394 0.124E-04 11683.5377
639 -193.530652 0.916E-04 0.268880 0.728E-03 0.006392 0.123E-04 11690.9017
640 -193.530647 0.916E-04 0.268847 0.728E-03 0.006391 0.123E-04 11696.1182
642 -193.530649 0.913E-04 0.268860 0.726E-03 0.006391 0.123E-04 11700.3661
643 -193.530645 0.913E-04 0.268833 0.725E-03 0.006391 0.123E-04 11704.6128
644 -193.530644 0.911E-04 0.268819 0.724E-03 0.006391 0.123E-04 11711.9111
645 -193.530646 0.910E-04 0.268835 0.723E-03 0.006391 0.122E-04 11716.9454
647 -193.530644 0.908E-04 0.268822 0.721E-03 0.006391 0.122E-04 11720.4199
648 -193.530645 0.906E-04 0.268836 0.720E-03 0.006391 0.122E-04 11726.9544
651 -193.530651 0.904E-04 0.268873 0.718E-03 0.006392 0.122E-04 11730.8683
652 -193.530648 0.903E-04 0.268844 0.718E-03 0.006391 0.121E-04 11735.2818
654 -193.530658 0.903E-04 0.268920 0.718E-03 0.006393 0.122E-04 11740.9554
656 -193.530654 0.902E-04 0.268894 0.716E-03 0.006392 0.121E-04 11744.9241
657 -193.530654 0.900E-04 0.268890 0.715E-03 0.006392 0.121E-04 11757.1734
661 -193.530667 0.900E-04 0.268991 0.714E-03 0.006394 0.121E-04 11766.8537
662 -193.530668 0.899E-04 0.268985 0.713E-03 0.006394 0.121E-04 11771.0908
663 -193.530668 0.897E-04 0.268993 0.712E-03 0.006394 0.121E-04 11775.4100
664 -193.530667 0.896E-04 0.268986 0.711E-03 0.006394 0.121E-04 11779.3893
665 -193.530669 0.895E-04 0.268992 0.710E-03 0.006395 0.121E-04 11784.3831
666 -193.530676 0.896E-04 0.269045 0.711E-03 0.006396 0.121E-04 11787.1139
667 -193.530675 0.895E-04 0.269036 0.710E-03 0.006396 0.121E-04 11788.9685
668 -193.530679 0.894E-04 0.269054 0.709E-03 0.006396 0.121E-04 11791.7494
669 -193.530675 0.894E-04 0.269025 0.709E-03 0.006396 0.121E-04 11799.2028
670 -193.530673 0.893E-04 0.269010 0.708E-03 0.006395 0.120E-04 11802.2635
671 -193.530672 0.891E-04 0.269006 0.707E-03 0.006395 0.120E-04 11803.4810
672 -193.530669 0.891E-04 0.268979 0.706E-03 0.006395 0.120E-04 11813.8141
675 -193.530658 0.890E-04 0.268899 0.705E-03 0.006393 0.120E-04 11816.7349
676 -193.530662 0.890E-04 0.268930 0.705E-03 0.006394 0.120E-04 11818.4751
677 -193.530662 0.888E-04 0.268930 0.704E-03 0.006394 0.120E-04 11821.6292
678 -193.530666 0.888E-04 0.268960 0.703E-03 0.006394 0.120E-04 11828.8040
680 -193.530668 0.885E-04 0.268979 0.702E-03 0.006394 0.119E-04 11831.4585
681 -193.530667 0.884E-04 0.268967 0.701E-03 0.006394 0.119E-04 11838.0966
682 -193.530666 0.883E-04 0.268965 0.700E-03 0.006394 0.119E-04 11846.7373
683 -193.530671 0.883E-04 0.268999 0.699E-03 0.006395 0.119E-04 11851.0442
684 -193.530673 0.882E-04 0.269016 0.699E-03 0.006395 0.119E-04 11859.3550
685 -193.530671 0.881E-04 0.268995 0.698E-03 0.006395 0.119E-04 11864.9051
686 -193.530667 0.880E-04 0.268973 0.697E-03 0.006394 0.119E-04 11870.0109
687 -193.530670 0.879E-04 0.268987 0.696E-03 0.006395 0.119E-04 11872.1525
689 -193.530672 0.878E-04 0.269003 0.695E-03 0.006395 0.118E-04 11874.6945
690 -193.530668 0.877E-04 0.268980 0.695E-03 0.006395 0.118E-04 11878.5066
691 -193.530666 0.876E-04 0.268968 0.694E-03 0.006394 0.118E-04 11883.9019
693 -193.530671 0.875E-04 0.269010 0.693E-03 0.006395 0.118E-04 11886.1056
694 -193.530668 0.875E-04 0.268984 0.693E-03 0.006394 0.118E-04 11888.6982
695 -193.530664 0.874E-04 0.268950 0.692E-03 0.006394 0.118E-04 11893.8235
696 -193.530665 0.873E-04 0.268954 0.692E-03 0.006394 0.118E-04 11899.2473
698 -193.530667 0.871E-04 0.268973 0.690E-03 0.006394 0.117E-04 11900.6228
699 -193.530669 0.870E-04 0.268981 0.689E-03 0.006395 0.117E-04 11901.7360
700 -193.530664 0.870E-04 0.268939 0.690E-03 0.006394 0.117E-04 11906.1648
701 -193.530657 0.871E-04 0.268890 0.690E-03 0.006393 0.118E-04 11914.3388
703 -193.530671 0.863E-04 0.268990 0.684E-03 0.006395 0.116E-04 11916.3928
704 -193.530674 0.863E-04 0.269006 0.684E-03 0.006395 0.116E-04 11918.8181
705 -193.530671 0.862E-04 0.268984 0.683E-03 0.006395 0.116E-04 11921.3165
706 -193.530672 0.860E-04 0.268983 0.682E-03 0.006395 0.116E-04 11927.8331
707 -193.530673 0.859E-04 0.268985 0.681E-03 0.006396 0.116E-04 11930.3527
708 -193.530667 0.860E-04 0.268939 0.682E-03 0.006395 0.116E-04 11933.7524
709 -193.530673 0.861E-04 0.268977 0.682E-03 0.006396 0.116E-04 11942.4776
710 -193.530671 0.860E-04 0.268966 0.681E-03 0.006395 0.116E-04 11947.4299
711 -193.530675 0.860E-04 0.268992 0.680E-03 0.006396 0.116E-04 11952.1490
712 -193.530679 0.859E-04 0.269021 0.680E-03 0.006397 0.116E-04 11958.0826
713 -193.530674 0.860E-04 0.268980 0.680E-03 0.006396 0.116E-04 11961.4728
714 -193.530669 0.860E-04 0.268945 0.680E-03 0.006395 0.116E-04 11965.8422
716 -193.530668 0.858E-04 0.268932 0.679E-03 0.006395 0.116E-04 11972.2647
718 -193.530670 0.856E-04 0.268958 0.677E-03 0.006395 0.115E-04 11980.7861
719 -193.530672 0.855E-04 0.268979 0.676E-03 0.006395 0.115E-04 11987.7385
720 -193.530670 0.854E-04 0.268963 0.676E-03 0.006395 0.115E-04 11991.5227
722 -193.530672 0.852E-04 0.268980 0.674E-03 0.006395 0.115E-04 12001.5695
725 -193.530667 0.849E-04 0.268957 0.671E-03 0.006395 0.115E-04 12005.2895
726 -193.530666 0.847E-04 0.268938 0.671E-03 0.006394 0.114E-04 12010.8216
727 -193.530663 0.847E-04 0.268918 0.670E-03 0.006394 0.114E-04 12016.5836
731 -193.530659 0.843E-04 0.268863 0.667E-03 0.006394 0.114E-04 12018.2232
733 -193.530655 0.841E-04 0.268830 0.666E-03 0.006393 0.114E-04 12020.5207
734 -193.530652 0.841E-04 0.268810 0.665E-03 0.006393 0.113E-04 12033.9312
738 -193.530651 0.839E-04 0.268790 0.664E-03 0.006393 0.113E-04 12037.5063
739 -193.530652 0.838E-04 0.268786 0.663E-03 0.006393 0.113E-04 12042.7131
740 -193.530654 0.837E-04 0.268808 0.663E-03 0.006394 0.113E-04 12048.4488
741 -193.530651 0.836E-04 0.268783 0.662E-03 0.006393 0.113E-04 12051.3446
742 -193.530648 0.836E-04 0.268757 0.662E-03 0.006393 0.113E-04 12053.2325
743 -193.530646 0.835E-04 0.268740 0.661E-03 0.006393 0.113E-04 12056.4263
744 -193.530648 0.834E-04 0.268752 0.660E-03 0.006393 0.112E-04 12062.9497
745 -193.530648 0.832E-04 0.268761 0.660E-03 0.006393 0.112E-04 12064.8783
746 -193.530649 0.831E-04 0.268767 0.659E-03 0.006393 0.112E-04 12076.0959
747 -193.530655 0.832E-04 0.268810 0.659E-03 0.006394 0.112E-04 12081.7465
748 -193.530650 0.832E-04 0.268776 0.659E-03 0.006393 0.112E-04 12085.9574
749 -193.530655 0.832E-04 0.268804 0.659E-03 0.006394 0.112E-04 12089.7475
752 -193.530652 0.830E-04 0.268789 0.657E-03 0.006393 0.112E-04 12093.6426
753 -193.530651 0.829E-04 0.268785 0.656E-03 0.006393 0.112E-04 12094.8447
754 -193.530651 0.827E-04 0.268780 0.655E-03 0.006393 0.112E-04 12096.4693
755 -193.530652 0.827E-04 0.268798 0.654E-03 0.006393 0.112E-04 12104.7824
758 -193.530668 0.830E-04 0.268933 0.658E-03 0.006395 0.112E-04 12107.7045
759 -193.530666 0.829E-04 0.268916 0.657E-03 0.006395 0.112E-04 12111.3205
760 -193.530668 0.828E-04 0.268935 0.656E-03 0.006395 0.112E-04 12119.1183
762 -193.530664 0.827E-04 0.268897 0.655E-03 0.006395 0.111E-04 12120.5318
763 -193.530665 0.826E-04 0.268904 0.655E-03 0.006395 0.111E-04 12123.0264
764 -193.530661 0.826E-04 0.268877 0.654E-03 0.006394 0.111E-04 12126.0027
765 -193.530659 0.825E-04 0.268860 0.654E-03 0.006394 0.111E-04 12132.8659
767 -193.530694 0.817E-04 0.269091 0.648E-03 0.006399 0.110E-04 12134.2947
768 -193.530695 0.816E-04 0.269095 0.647E-03 0.006399 0.110E-04 12139.9678
769 -193.530697 0.815E-04 0.269111 0.647E-03 0.006400 0.110E-04 12146.8074
770 -193.530695 0.814E-04 0.269095 0.646E-03 0.006400 0.110E-04 12149.7877
772 -193.530689 0.813E-04 0.269054 0.645E-03 0.006399 0.109E-04 12161.1659
775 -193.530697 0.813E-04 0.269107 0.644E-03 0.006400 0.110E-04 12169.2776
776 -193.530697 0.812E-04 0.269106 0.643E-03 0.006400 0.109E-04 12174.3260
779 -193.530697 0.810E-04 0.269099 0.642E-03 0.006400 0.109E-04 12176.1197
780 -193.530695 0.809E-04 0.269084 0.641E-03 0.006400 0.109E-04 12179.5295
781 -193.530696 0.808E-04 0.269096 0.640E-03 0.006400 0.109E-04 12182.5359
782 -193.530694 0.807E-04 0.269074 0.640E-03 0.006400 0.109E-04 12188.7147
785 -193.530696 0.805E-04 0.269106 0.638E-03 0.006400 0.108E-04 12190.7920
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.399596994520815E-003
-------
.. >>>>> [ RES MEM : 5.573326 GB ] [ VIRT MEM : 15.578091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32710.162895 s ] [ CPU TIME: 2055592.839623 s ] <<<<< ..
* Number of generators 2621430
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.612198 GB ] [ VIRT MEM : 15.618137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32710.224644 s ] [ CPU TIME: 2055592.900429 s ] <<<<< ..
* Number of selectors 2621430
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9443450057262627
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.49024910
# PT2 -0.04044672 0.00008046
# rPT2 -0.04018952 0.00007995
#
# E+PT2 -193.53069581 0.00008046
# E+rPT2 -193.53043862 0.00007995
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.833257676706018E-003
E = -193.490249096514
Variance = 0.269106327704837 +/- 6.377474129812688E-004
PT norm = 7.999748117610213E-002 +/- 6.778397930614992E-005
PT2 = -4.044671609878382E-002 +/- 8.046087035819654E-005
rPT2 = -4.018951937140335E-002 +/- 7.994922752203228E-005
E+PT2 = -193.530695812613 +/- 8.046087035819654E-005
E+rPT2 = -193.530438615886 +/- 7.994922752203228E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.055489379914
Vee = 219.266441112067
Vecp = 0.000000000000000E+000
T = 193.408783194290
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0467 -193.54700205
-0.0541 -193.54552636
-0.0621 -193.54582597
-0.0712 -193.54624536
-0.0829 -193.54529969
-0.0963 -193.54502072
-0.1130 -193.54473457
=========== ===================
* Number of unique alpha determinants 361268
* Number of unique beta determinants 361259
.. >>>>> [ RES MEM : 6.771557 GB ] [ VIRT MEM : 16.805557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35759.685180 s ] [ CPU TIME: 2059399.770896 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) 9.240165460854769
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4902490965 0.002833 0.140E-02
1 -193.4983564898 0.002507 0.103E-03
2 -193.4985119999 0.002511 0.535E-05
3 -193.4985305796 0.002527 0.981E-06
4 -193.4985340574 0.002525 0.212E-06
5 -193.4985347563 0.002521 0.439E-07
6 -193.4985349056 0.002521 0.935E-08
7 -193.4985349376 0.002522 0.193E-08
8 -193.4985349442 0.002522 0.364E-09
9 -193.4985349455 0.002522 0.654E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.542210 GB ] [ VIRT MEM : 22.689472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66085.906996 s ] [ CPU TIME: 2093202.018508 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.307938 GB ] [ VIRT MEM : 16.281254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66086.338947 s ] [ CPU TIME: 2093215.819990 s ] <<<<< ..
* Energy of state 1 -193.4985349454577
* S^2 of state 1 0.2522393419496539E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 6.290817 GB ] [ VIRT MEM : 16.281254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66164.425541 s ] [ CPU TIME: 2093510.651312 s ] <<<<< ..
* Number of generators 5242874
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.417236 GB ] [ VIRT MEM : 16.415928 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66167.138135 s ] [ CPU TIME: 2093636.859244 s ] <<<<< ..
* Number of selectors 5242874
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.4985349454577
.. >>>>> [ RES MEM : 7.120564 GB ] [ VIRT MEM : 17.120529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66169.630208 s ] [ CPU TIME: 2093855.987814 s ] <<<<< ..
* Number of generators 5242874
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.120564 GB ] [ VIRT MEM : 17.120529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66169.697059 s ] [ CPU TIME: 2093856.054544 s ] <<<<< ..
* Number of selectors 5242874
* pt2_n_tasks_max 525
* Number of tasks 5618317
* Number of fragmented tasks 8944
* Number of threads for PT2 128
* Memory (Gb) 42.16907553367317
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.533071 0.568E-03 0.234110 0.410E-02 0.005346 0.118E-03 4353.0834
4 -193.532868 0.431E-03 0.233878 0.265E-02 0.005292 0.996E-04 5153.3022
5 -193.532837 0.329E-03 0.234181 0.204E-02 0.005281 0.764E-04 5783.7685
6 -193.532838 0.265E-03 0.233949 0.166E-02 0.005287 0.618E-04 6493.6806
7 -193.532853 0.222E-03 0.234774 0.164E-02 0.005276 0.529E-04 7037.3339
8 -193.533206 0.413E-03 0.238071 0.370E-02 0.005314 0.598E-04 7685.9333
9 -193.532754 0.594E-03 0.234461 0.496E-02 0.005254 0.812E-04 8178.8174
10 -193.532457 0.611E-03 0.231789 0.517E-02 0.005222 0.802E-04 8258.0714
11 -193.532872 0.695E-03 0.235014 0.576E-02 0.005275 0.896E-04 8372.9641
12 -193.533255 0.739E-03 0.237433 0.579E-02 0.005339 0.103E-03 8661.2247
13 -193.533242 0.679E-03 0.237074 0.533E-02 0.005342 0.947E-04 8779.0559
14 -193.533503 0.685E-03 0.239443 0.550E-02 0.005369 0.925E-04 9155.7435
15 -193.533522 0.637E-03 0.239776 0.512E-02 0.005370 0.860E-04 9454.4494
16 -193.533339 0.618E-03 0.238301 0.500E-02 0.005346 0.827E-04 9489.0149
17 -193.533267 0.585E-03 0.237669 0.473E-02 0.005337 0.781E-04 9576.2071
18 -193.533546 0.619E-03 0.239736 0.493E-02 0.005375 0.829E-04 9761.0652
19 -193.533694 0.605E-03 0.240892 0.485E-02 0.005395 0.799E-04 10210.3691
20 -193.533555 0.591E-03 0.239890 0.471E-02 0.005375 0.784E-04 10561.6538
21 -193.533739 0.590E-03 0.241506 0.473E-02 0.005397 0.783E-04 10617.4636
22 -193.533566 0.587E-03 0.240168 0.472E-02 0.005375 0.770E-04 10738.6304
23 -193.533679 0.572E-03 0.240911 0.457E-02 0.005391 0.754E-04 10828.8044
24 -193.533693 0.548E-03 0.241272 0.438E-02 0.005388 0.722E-04 10980.7872
25 -193.533664 0.529E-03 0.241312 0.424E-02 0.005380 0.699E-04 11091.6953
26 -193.533676 0.508E-03 0.241615 0.408E-02 0.005378 0.672E-04 11172.2902
27 -193.533702 0.489E-03 0.241657 0.393E-02 0.005384 0.649E-04 11540.7834
28 -193.533651 0.474E-03 0.241034 0.382E-02 0.005382 0.628E-04 11823.1708
29 -193.533602 0.459E-03 0.240882 0.370E-02 0.005372 0.611E-04 12012.5526
30 -193.533609 0.444E-03 0.240843 0.358E-02 0.005375 0.591E-04 12294.4916
31 -193.533607 0.428E-03 0.241109 0.345E-02 0.005369 0.570E-04 12385.9648
32 -193.533634 0.415E-03 0.241045 0.334E-02 0.005378 0.558E-04 12606.6994
33 -193.533512 0.420E-03 0.239857 0.342E-02 0.005366 0.556E-04 12706.8193
34 -193.533380 0.428E-03 0.238728 0.351E-02 0.005350 0.563E-04 12929.9929
35 -193.533326 0.419E-03 0.238395 0.344E-02 0.005342 0.549E-04 13036.2441
36 -193.533448 0.425E-03 0.239259 0.345E-02 0.005359 0.562E-04 13140.2741
37 -193.533315 0.435E-03 0.238150 0.352E-02 0.005343 0.575E-04 13218.7948
38 -193.533221 0.434E-03 0.237421 0.350E-02 0.005330 0.575E-04 13292.8282
39 -193.533138 0.430E-03 0.236717 0.348E-02 0.005320 0.569E-04 13374.0275
40 -193.533132 0.420E-03 0.236585 0.340E-02 0.005320 0.556E-04 13477.3062
41 -193.533139 0.409E-03 0.236635 0.332E-02 0.005321 0.542E-04 13634.5523
42 -193.533103 0.401E-03 0.236363 0.325E-02 0.005316 0.531E-04 13768.3331
43 -193.533132 0.393E-03 0.236650 0.318E-02 0.005319 0.519E-04 13911.3879
44 -193.533163 0.384E-03 0.236851 0.312E-02 0.005324 0.507E-04 13971.8160
45 -193.533145 0.376E-03 0.236787 0.305E-02 0.005320 0.497E-04 14035.2664
46 -193.533082 0.373E-03 0.236335 0.301E-02 0.005312 0.494E-04 14057.2986
47 -193.533210 0.386E-03 0.237600 0.318E-02 0.005324 0.503E-04 14171.2065
48 -193.533310 0.388E-03 0.238305 0.317E-02 0.005339 0.510E-04 14218.6754
49 -193.533308 0.380E-03 0.238216 0.311E-02 0.005341 0.500E-04 14279.2807
50 -193.533304 0.373E-03 0.238128 0.305E-02 0.005341 0.490E-04 14373.0562
51 -193.533315 0.364E-03 0.238256 0.299E-02 0.005342 0.477E-04 14440.0726
52 -193.533288 0.358E-03 0.238083 0.294E-02 0.005338 0.469E-04 14497.6361
53 -193.533278 0.351E-03 0.238001 0.288E-02 0.005337 0.460E-04 14526.6655
54 -193.533356 0.352E-03 0.238632 0.289E-02 0.005347 0.459E-04 14600.6911
55 -193.533383 0.346E-03 0.238882 0.284E-02 0.005349 0.451E-04 14663.8203
56 -193.533353 0.341E-03 0.238567 0.281E-02 0.005347 0.443E-04 14688.6074
57 -193.533395 0.338E-03 0.238974 0.279E-02 0.005351 0.437E-04 14691.4110
58 -193.533319 0.341E-03 0.238315 0.282E-02 0.005342 0.439E-04 14773.2030
59 -193.533323 0.334E-03 0.238381 0.277E-02 0.005342 0.431E-04 14787.2026
60 -193.533341 0.329E-03 0.238406 0.272E-02 0.005346 0.426E-04 14822.8795
61 -193.533316 0.325E-03 0.238144 0.269E-02 0.005344 0.419E-04 14890.9004
62 -193.533347 0.321E-03 0.238282 0.265E-02 0.005350 0.417E-04 14927.3918
63 -193.533343 0.316E-03 0.238243 0.261E-02 0.005349 0.410E-04 15021.4756
64 -193.533320 0.312E-03 0.238084 0.257E-02 0.005346 0.405E-04 15028.0678
65 -193.533284 0.309E-03 0.237826 0.254E-02 0.005341 0.402E-04 15063.0691
67 -193.533218 0.310E-03 0.237215 0.255E-02 0.005334 0.403E-04 15110.4231
68 -193.533195 0.306E-03 0.237044 0.252E-02 0.005331 0.398E-04 15149.0979
69 -193.533193 0.302E-03 0.237022 0.248E-02 0.005331 0.392E-04 15219.0127
70 -193.533150 0.300E-03 0.236617 0.248E-02 0.005327 0.389E-04 15232.3896
71 -193.533172 0.297E-03 0.236799 0.245E-02 0.005329 0.384E-04 15321.4473
72 -193.533109 0.298E-03 0.236322 0.247E-02 0.005321 0.385E-04 15330.6520
73 -193.533058 0.299E-03 0.235903 0.247E-02 0.005314 0.385E-04 15360.4982
74 -193.533041 0.295E-03 0.235829 0.244E-02 0.005312 0.380E-04 15455.2039
75 -193.533000 0.294E-03 0.235487 0.243E-02 0.005306 0.379E-04 15482.8063
76 -193.533007 0.290E-03 0.235553 0.240E-02 0.005307 0.374E-04 15526.6118
77 -193.533018 0.287E-03 0.235638 0.237E-02 0.005309 0.369E-04 15613.8857
78 -193.533024 0.284E-03 0.235681 0.235E-02 0.005310 0.365E-04 15677.1156
79 -193.533064 0.283E-03 0.236070 0.235E-02 0.005314 0.362E-04 15684.3236
80 -193.533040 0.280E-03 0.235872 0.233E-02 0.005311 0.359E-04 15771.6865
81 -193.533061 0.278E-03 0.236052 0.231E-02 0.005313 0.355E-04 15804.8561
82 -193.533099 0.280E-03 0.236448 0.233E-02 0.005316 0.357E-04 15867.0668
83 -193.533130 0.278E-03 0.236729 0.232E-02 0.005320 0.354E-04 15874.5528
84 -193.533108 0.276E-03 0.236561 0.230E-02 0.005316 0.351E-04 15941.3492
85 -193.533125 0.273E-03 0.236638 0.227E-02 0.005320 0.349E-04 15988.1862
86 -193.533207 0.282E-03 0.237291 0.234E-02 0.005330 0.361E-04 16049.1404
87 -193.533204 0.277E-03 0.237308 0.230E-02 0.005329 0.355E-04 16131.5978
89 -193.533202 0.272E-03 0.237413 0.226E-02 0.005327 0.348E-04 16184.1233
90 -193.533222 0.269E-03 0.237536 0.223E-02 0.005330 0.346E-04 16191.9859
91 -193.533291 0.275E-03 0.238068 0.227E-02 0.005339 0.353E-04 16279.8954
92 -193.533269 0.273E-03 0.237899 0.225E-02 0.005336 0.351E-04 16331.5348
93 -193.533241 0.271E-03 0.237723 0.224E-02 0.005332 0.350E-04 16385.4362
94 -193.533281 0.271E-03 0.237954 0.222E-02 0.005338 0.353E-04 16400.4015
95 -193.533265 0.269E-03 0.237804 0.220E-02 0.005337 0.349E-04 16423.1252
96 -193.533257 0.266E-03 0.237635 0.219E-02 0.005338 0.346E-04 16482.9776
97 -193.533197 0.270E-03 0.237150 0.222E-02 0.005330 0.351E-04 16554.3850
98 -193.533220 0.270E-03 0.237356 0.222E-02 0.005333 0.350E-04 16578.9105
99 -193.533193 0.268E-03 0.237146 0.220E-02 0.005329 0.348E-04 16581.6127
100 -193.533279 0.279E-03 0.237821 0.228E-02 0.005340 0.362E-04 16621.8821
101 -193.533282 0.276E-03 0.237812 0.226E-02 0.005341 0.359E-04 16645.5952
102 -193.533300 0.274E-03 0.237931 0.224E-02 0.005344 0.357E-04 16646.8911
103 -193.533295 0.271E-03 0.237872 0.222E-02 0.005344 0.353E-04 16725.3005
104 -193.533256 0.272E-03 0.237587 0.222E-02 0.005338 0.354E-04 16809.1854
105 -193.533257 0.269E-03 0.237551 0.220E-02 0.005339 0.351E-04 16882.3516
106 -193.533273 0.269E-03 0.237628 0.219E-02 0.005342 0.351E-04 16885.8540
107 -193.533292 0.267E-03 0.237821 0.218E-02 0.005344 0.348E-04 16922.0448
108 -193.533262 0.266E-03 0.237605 0.217E-02 0.005340 0.347E-04 16930.3406
109 -193.533284 0.264E-03 0.237864 0.217E-02 0.005341 0.344E-04 16967.2922
110 -193.533286 0.262E-03 0.237882 0.215E-02 0.005341 0.341E-04 17008.0375
111 -193.533306 0.260E-03 0.238155 0.214E-02 0.005342 0.338E-04 17075.0241
112 -193.533325 0.259E-03 0.238296 0.213E-02 0.005344 0.336E-04 17099.1198
113 -193.533312 0.257E-03 0.238191 0.211E-02 0.005343 0.333E-04 17163.5925
114 -193.533333 0.255E-03 0.238386 0.210E-02 0.005345 0.331E-04 17226.3253
115 -193.533304 0.255E-03 0.238157 0.210E-02 0.005341 0.330E-04 17266.5061
116 -193.533335 0.254E-03 0.238459 0.210E-02 0.005344 0.329E-04 17269.4560
117 -193.533332 0.252E-03 0.238404 0.208E-02 0.005344 0.326E-04 17276.5867
118 -193.533359 0.252E-03 0.238642 0.207E-02 0.005347 0.325E-04 17315.5477
119 -193.533373 0.250E-03 0.238731 0.206E-02 0.005349 0.323E-04 17328.1212
120 -193.533372 0.248E-03 0.238686 0.204E-02 0.005350 0.320E-04 17411.4862
121 -193.533366 0.246E-03 0.238688 0.203E-02 0.005348 0.318E-04 17413.3720
122 -193.533366 0.244E-03 0.238692 0.201E-02 0.005348 0.315E-04 17459.7703
123 -193.533358 0.242E-03 0.238666 0.199E-02 0.005346 0.313E-04 17539.0600
124 -193.533331 0.241E-03 0.238483 0.198E-02 0.005342 0.313E-04 17621.0361
125 -193.533318 0.240E-03 0.238357 0.197E-02 0.005341 0.311E-04 17684.3708
126 -193.533292 0.238E-03 0.238095 0.196E-02 0.005339 0.309E-04 17763.1292
127 -193.533276 0.237E-03 0.237957 0.195E-02 0.005337 0.308E-04 17778.8771
128 -193.533303 0.237E-03 0.238209 0.195E-02 0.005339 0.306E-04 17846.4871
129 -193.533273 0.237E-03 0.237963 0.195E-02 0.005336 0.306E-04 17859.5921
130 -193.533300 0.236E-03 0.238155 0.194E-02 0.005340 0.306E-04 17871.4729
131 -193.533293 0.235E-03 0.238046 0.193E-02 0.005340 0.304E-04 17920.6851
132 -193.533314 0.234E-03 0.238170 0.192E-02 0.005344 0.304E-04 17934.0805
133 -193.533287 0.234E-03 0.237949 0.192E-02 0.005340 0.304E-04 17945.0131
134 -193.533251 0.235E-03 0.237666 0.192E-02 0.005336 0.305E-04 17994.4989
135 -193.533236 0.234E-03 0.237531 0.191E-02 0.005334 0.303E-04 18025.1486
136 -193.533245 0.232E-03 0.237590 0.190E-02 0.005335 0.301E-04 18078.8734
137 -193.533220 0.232E-03 0.237413 0.190E-02 0.005331 0.302E-04 18149.1197
138 -193.533225 0.230E-03 0.237449 0.188E-02 0.005332 0.299E-04 18198.2411
139 -193.533216 0.229E-03 0.237346 0.187E-02 0.005331 0.297E-04 18217.7874
140 -193.533219 0.227E-03 0.237327 0.186E-02 0.005332 0.296E-04 18222.7359
141 -193.533212 0.226E-03 0.237292 0.185E-02 0.005331 0.294E-04 18260.5040
142 -193.533211 0.224E-03 0.237265 0.184E-02 0.005331 0.292E-04 18309.5681
143 -193.533206 0.223E-03 0.237243 0.182E-02 0.005330 0.290E-04 18379.4140
144 -193.533206 0.221E-03 0.237226 0.181E-02 0.005331 0.288E-04 18407.2967
145 -193.533213 0.220E-03 0.237278 0.180E-02 0.005331 0.286E-04 18428.3148
146 -193.533179 0.221E-03 0.237006 0.181E-02 0.005327 0.288E-04 18455.0671
147 -193.533165 0.220E-03 0.236953 0.180E-02 0.005324 0.287E-04 18517.0966
148 -193.533156 0.219E-03 0.236926 0.178E-02 0.005322 0.286E-04 18547.5380
149 -193.533164 0.217E-03 0.237045 0.177E-02 0.005322 0.284E-04 18599.5850
150 -193.533142 0.217E-03 0.236879 0.177E-02 0.005319 0.284E-04 18620.4009
151 -193.533128 0.216E-03 0.236727 0.176E-02 0.005318 0.282E-04 18668.5453
152 -193.533115 0.215E-03 0.236649 0.175E-02 0.005316 0.281E-04 18739.3063
153 -193.533096 0.214E-03 0.236521 0.175E-02 0.005313 0.281E-04 18791.5098
154 -193.533098 0.213E-03 0.236519 0.174E-02 0.005314 0.279E-04 18848.6236
155 -193.533089 0.212E-03 0.236428 0.173E-02 0.005313 0.277E-04 18914.5592
156 -193.533058 0.214E-03 0.236161 0.175E-02 0.005309 0.280E-04 18955.2571
157 -193.533075 0.213E-03 0.236297 0.174E-02 0.005312 0.279E-04 19003.1582
158 -193.533082 0.212E-03 0.236319 0.173E-02 0.005313 0.278E-04 19026.6756
159 -193.533119 0.214E-03 0.236618 0.174E-02 0.005318 0.280E-04 19074.3494
160 -193.533127 0.213E-03 0.236665 0.173E-02 0.005319 0.279E-04 19125.1372
161 -193.533130 0.212E-03 0.236653 0.172E-02 0.005320 0.277E-04 19132.2894
162 -193.533094 0.213E-03 0.236352 0.174E-02 0.005316 0.279E-04 19152.0051
163 -193.533089 0.212E-03 0.236288 0.173E-02 0.005316 0.278E-04 19222.7620
165 -193.533092 0.211E-03 0.236349 0.172E-02 0.005315 0.276E-04 19273.6528
166 -193.533082 0.210E-03 0.236282 0.171E-02 0.005314 0.275E-04 19280.6453
167 -193.533098 0.209E-03 0.236376 0.170E-02 0.005316 0.274E-04 19321.2701
168 -193.533110 0.208E-03 0.236469 0.169E-02 0.005318 0.273E-04 19348.0933
169 -193.533122 0.206E-03 0.236537 0.168E-02 0.005320 0.271E-04 19397.7237
170 -193.533106 0.206E-03 0.236431 0.167E-02 0.005317 0.270E-04 19464.3853
171 -193.533086 0.205E-03 0.236265 0.167E-02 0.005315 0.270E-04 19500.9871
172 -193.533083 0.204E-03 0.236230 0.166E-02 0.005315 0.268E-04 19566.7471
173 -193.533073 0.203E-03 0.236119 0.165E-02 0.005314 0.267E-04 19573.1297
174 -193.533079 0.202E-03 0.236161 0.164E-02 0.005315 0.265E-04 19623.5825
175 -193.533055 0.203E-03 0.235952 0.165E-02 0.005312 0.266E-04 19683.2549
176 -193.533042 0.202E-03 0.235832 0.164E-02 0.005311 0.264E-04 19711.4429
177 -193.533035 0.201E-03 0.235736 0.164E-02 0.005310 0.263E-04 19757.4062
178 -193.533046 0.200E-03 0.235818 0.163E-02 0.005312 0.262E-04 19761.8079
179 -193.533060 0.199E-03 0.235903 0.162E-02 0.005314 0.261E-04 19778.8143
180 -193.533048 0.197E-03 0.235805 0.160E-02 0.005313 0.258E-04 19787.5207
181 -193.533055 0.196E-03 0.235867 0.159E-02 0.005313 0.257E-04 19850.1016
182 -193.533071 0.195E-03 0.235964 0.159E-02 0.005316 0.257E-04 19910.0727
183 -193.533093 0.195E-03 0.236111 0.159E-02 0.005319 0.257E-04 19919.2269
184 -193.533104 0.195E-03 0.236176 0.158E-02 0.005321 0.257E-04 19923.5843
185 -193.533112 0.194E-03 0.236235 0.157E-02 0.005322 0.255E-04 19930.6425
186 -193.533104 0.193E-03 0.236163 0.156E-02 0.005321 0.254E-04 19969.7028
187 -193.533066 0.193E-03 0.235839 0.156E-02 0.005317 0.254E-04 19981.3974
188 -193.533062 0.192E-03 0.235823 0.155E-02 0.005316 0.253E-04 20021.7426
189 -193.533056 0.191E-03 0.235801 0.155E-02 0.005314 0.252E-04 20047.1159
190 -193.533042 0.190E-03 0.235709 0.154E-02 0.005313 0.252E-04 20102.5403
191 -193.533062 0.190E-03 0.235852 0.154E-02 0.005315 0.252E-04 20147.1588
192 -193.533083 0.191E-03 0.236041 0.154E-02 0.005317 0.251E-04 20185.7566
193 -193.533078 0.190E-03 0.236028 0.154E-02 0.005316 0.250E-04 20228.7260
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1122 -193.533180 0.734E-04 0.236940 0.590E-03 0.005327 0.975E-05 30781.3176
1123 -193.533184 0.734E-04 0.236968 0.590E-03 0.005328 0.976E-05 30793.2171
1125 -193.533185 0.733E-04 0.236974 0.589E-03 0.005328 0.974E-05 30794.2247
1126 -193.533185 0.733E-04 0.236976 0.588E-03 0.005328 0.973E-05 30802.4640
1127 -193.533182 0.733E-04 0.236944 0.589E-03 0.005328 0.974E-05 30809.6603
1128 -193.533181 0.732E-04 0.236939 0.588E-03 0.005328 0.973E-05 30816.9812
1130 -193.533181 0.731E-04 0.236931 0.587E-03 0.005328 0.971E-05 30824.5899
1131 -193.533180 0.730E-04 0.236919 0.587E-03 0.005328 0.970E-05 30829.8703
1132 -193.533179 0.730E-04 0.236906 0.586E-03 0.005328 0.970E-05 30840.8830
1134 -193.533180 0.729E-04 0.236914 0.585E-03 0.005328 0.968E-05 30845.9746
1136 -193.533186 0.728E-04 0.236965 0.585E-03 0.005329 0.968E-05 30852.8105
1137 -193.533189 0.728E-04 0.236990 0.585E-03 0.005329 0.967E-05 30853.9318
1138 -193.533188 0.728E-04 0.236979 0.585E-03 0.005329 0.967E-05 30865.1412
1140 -193.533188 0.727E-04 0.236984 0.584E-03 0.005329 0.965E-05 30870.5909
1141 -193.533186 0.726E-04 0.236971 0.584E-03 0.005329 0.964E-05 30878.7332
1142 -193.533190 0.726E-04 0.237001 0.584E-03 0.005329 0.964E-05 30889.1497
1144 -193.533196 0.727E-04 0.237051 0.584E-03 0.005330 0.965E-05 30895.4234
1145 -193.533194 0.726E-04 0.237041 0.584E-03 0.005330 0.964E-05 30898.5640
1146 -193.533197 0.726E-04 0.237064 0.584E-03 0.005330 0.964E-05 30900.0702
1147 -193.533197 0.726E-04 0.237064 0.584E-03 0.005330 0.963E-05 30913.6776
1149 -193.533198 0.724E-04 0.237073 0.583E-03 0.005330 0.961E-05 30923.0955
1151 -193.533200 0.724E-04 0.237095 0.582E-03 0.005330 0.960E-05 30937.3463
1153 -193.533202 0.723E-04 0.237112 0.581E-03 0.005330 0.960E-05 30942.1181
1154 -193.533199 0.723E-04 0.237087 0.581E-03 0.005330 0.959E-05 30947.1472
1155 -193.533203 0.723E-04 0.237118 0.582E-03 0.005330 0.959E-05 30961.8487
1158 -193.533205 0.722E-04 0.237138 0.581E-03 0.005331 0.958E-05 30963.3658
1159 -193.533208 0.722E-04 0.237155 0.580E-03 0.005331 0.959E-05 30974.4745
1161 -193.533212 0.721E-04 0.237173 0.580E-03 0.005332 0.958E-05 30985.0211
1163 -193.533205 0.722E-04 0.237122 0.580E-03 0.005331 0.959E-05 30990.5392
1164 -193.533204 0.721E-04 0.237111 0.579E-03 0.005331 0.958E-05 30996.4360
1165 -193.533203 0.721E-04 0.237100 0.579E-03 0.005331 0.957E-05 31009.9710
1167 -193.533204 0.720E-04 0.237107 0.578E-03 0.005331 0.956E-05 31014.8356
1168 -193.533201 0.719E-04 0.237083 0.578E-03 0.005331 0.956E-05 31019.1304
1169 -193.533201 0.719E-04 0.237077 0.578E-03 0.005331 0.955E-05 31026.6981
1170 -193.533200 0.718E-04 0.237070 0.577E-03 0.005331 0.954E-05 31033.0703
1171 -193.533201 0.718E-04 0.237073 0.577E-03 0.005331 0.953E-05 31036.7402
1172 -193.533198 0.718E-04 0.237047 0.577E-03 0.005330 0.953E-05 31039.3889
1173 -193.533198 0.717E-04 0.237055 0.576E-03 0.005330 0.952E-05 31043.0015
1174 -193.533199 0.716E-04 0.237058 0.576E-03 0.005330 0.952E-05 31047.8502
1175 -193.533196 0.716E-04 0.237036 0.576E-03 0.005330 0.951E-05 31056.1107
1176 -193.533195 0.716E-04 0.237022 0.576E-03 0.005330 0.951E-05 31058.9936
1177 -193.533200 0.717E-04 0.237067 0.577E-03 0.005331 0.952E-05 31060.7914
1178 -193.533198 0.717E-04 0.237057 0.577E-03 0.005330 0.951E-05 31066.2974
1179 -193.533202 0.717E-04 0.237091 0.577E-03 0.005331 0.952E-05 31080.2838
1182 -193.533206 0.717E-04 0.237122 0.577E-03 0.005331 0.951E-05 31083.1291
1183 -193.533207 0.716E-04 0.237134 0.576E-03 0.005331 0.951E-05 31087.2501
1184 -193.533203 0.717E-04 0.237104 0.577E-03 0.005331 0.951E-05 31091.4777
1185 -193.533202 0.716E-04 0.237096 0.576E-03 0.005331 0.950E-05 31105.4876
1188 -193.533198 0.715E-04 0.237071 0.575E-03 0.005330 0.949E-05 31115.1401
1189 -193.533195 0.715E-04 0.237047 0.575E-03 0.005330 0.949E-05 31119.6934
1190 -193.533196 0.714E-04 0.237050 0.575E-03 0.005330 0.948E-05 31129.9910
1192 -193.533197 0.714E-04 0.237071 0.574E-03 0.005330 0.947E-05 31137.7574
1193 -193.533201 0.714E-04 0.237106 0.575E-03 0.005330 0.947E-05 31144.4548
1194 -193.533201 0.714E-04 0.237106 0.574E-03 0.005330 0.946E-05 31155.0402
1196 -193.533201 0.713E-04 0.237117 0.574E-03 0.005330 0.945E-05 31157.5000
1197 -193.533201 0.712E-04 0.237115 0.574E-03 0.005330 0.944E-05 31160.4961
1198 -193.533202 0.712E-04 0.237123 0.573E-03 0.005330 0.944E-05 31164.8097
1199 -193.533201 0.711E-04 0.237117 0.573E-03 0.005330 0.943E-05 31171.4915
1200 -193.533202 0.710E-04 0.237125 0.572E-03 0.005330 0.942E-05 31178.3153
1201 -193.533202 0.710E-04 0.237132 0.572E-03 0.005330 0.941E-05 31180.2716
1202 -193.533201 0.709E-04 0.237124 0.571E-03 0.005330 0.941E-05 31185.1346
1203 -193.533199 0.709E-04 0.237110 0.571E-03 0.005330 0.941E-05 31194.6150
1204 -193.533205 0.711E-04 0.237163 0.573E-03 0.005330 0.942E-05 31200.4791
1206 -193.533206 0.710E-04 0.237172 0.572E-03 0.005331 0.941E-05 31206.9165
1207 -193.533207 0.709E-04 0.237184 0.572E-03 0.005331 0.940E-05 31213.1659
1208 -193.533203 0.711E-04 0.237145 0.573E-03 0.005330 0.941E-05 31224.4724
1211 -193.533201 0.709E-04 0.237127 0.572E-03 0.005330 0.939E-05 31229.6946
1213 -193.533197 0.708E-04 0.237102 0.571E-03 0.005329 0.938E-05 31232.6100
1214 -193.533199 0.708E-04 0.237117 0.571E-03 0.005329 0.938E-05 31239.7926
1215 -193.533198 0.707E-04 0.237112 0.570E-03 0.005329 0.937E-05 31247.5295
1216 -193.533196 0.707E-04 0.237095 0.570E-03 0.005329 0.937E-05 31252.2368
1217 -193.533196 0.706E-04 0.237100 0.570E-03 0.005329 0.936E-05 31256.8050
1218 -193.533197 0.706E-04 0.237114 0.569E-03 0.005329 0.935E-05 31260.8536
1219 -193.533196 0.706E-04 0.237104 0.569E-03 0.005329 0.935E-05 31272.2281
1222 -193.533193 0.705E-04 0.237079 0.568E-03 0.005329 0.933E-05 31283.8351
1225 -193.533190 0.703E-04 0.237060 0.567E-03 0.005328 0.932E-05 31297.8684
1228 -193.533194 0.702E-04 0.237089 0.566E-03 0.005329 0.931E-05 31305.1083
1229 -193.533194 0.702E-04 0.237093 0.566E-03 0.005329 0.930E-05 31310.8452
1230 -193.533193 0.702E-04 0.237077 0.566E-03 0.005329 0.930E-05 31321.6023
1232 -193.533192 0.701E-04 0.237071 0.565E-03 0.005329 0.929E-05 31324.1841
1233 -193.533193 0.700E-04 0.237073 0.565E-03 0.005329 0.928E-05 31331.5231
1235 -193.533191 0.699E-04 0.237069 0.564E-03 0.005328 0.927E-05 31346.2660
1238 -193.533190 0.687E-04 0.237051 0.555E-03 0.005328 0.909E-05 31354.4059
1239 -193.533189 0.687E-04 0.237040 0.555E-03 0.005328 0.909E-05 31363.6488
1240 -193.533190 0.686E-04 0.237046 0.554E-03 0.005329 0.908E-05 31366.5780
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.328744503732843E-003
-------
.. >>>>> [ RES MEM : 6.815071 GB ] [ VIRT MEM : 17.038303 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97558.250414 s ] [ CPU TIME: 6093324.559411 s ] <<<<< ..
* Number of generators 5242874
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.893185 GB ] [ VIRT MEM : 17.117413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97558.373154 s ] [ CPU TIME: 6093324.681389 s ] <<<<< ..
* Number of selectors 5242874
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9524307541474798
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.49853495
# PT2 -0.03465656 0.00006858
# rPT2 -0.03447286 0.00006822
#
# E+PT2 -193.53319151 0.00006858
# E+rPT2 -193.53300781 0.00006822
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.522393419496539E-003
E = -193.498534945458
Variance = 0.237054482120522 +/- 5.539502977373624E-004
PT norm = 7.299825000459149E-002 +/- 6.216747409819883E-005
PT2 = -3.465655979591879E-002 +/- 6.857975724561819E-005
rPT2 = -3.447286271818134E-002 +/- 6.821625027688995E-005
E+PT2 = -193.533191505254 +/- 6.857975724561819E-005
E+rPT2 = -193.533007808176 +/- 6.821625027688995E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.052918077354
Vee = 219.243331380164
Vecp = 0.000000000000000E+000
T = 193.421035774690
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0402 -193.54850068
-0.0467 -193.54776502
-0.0541 -193.54658821
-0.0621 -193.54645181
-0.0712 -193.54657823
-0.0829 -193.54579233
-0.0963 -193.54546454
=========== ===================
* Number of unique alpha determinants 609243
* Number of unique beta determinants 609332
.. >>>>> [ RES MEM : 9.076340 GB ] [ VIRT MEM : 19.318489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109133.708033 s ] [ CPU TIME: 6106178.746085 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) 17.88598703220487
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4985349455 0.002522 0.122E-02
1 -193.5058193357 0.002187 0.110E-03
2 -193.5059733628 0.002201 0.496E-05
3 -193.5059914799 0.002221 0.882E-06
4 -193.5059950446 0.002221 0.209E-06
5 -193.5059958215 0.002218 0.454E-07
6 -193.5059959862 0.002218 0.101E-07
7 -193.5059960225 0.002219 0.232E-08
8 -193.5059960305 0.002219 0.496E-09
9 -193.5059960322 0.002219 0.101E-09
10 -193.5059960325 0.002219 0.202E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.435940 GB ] [ VIRT MEM : 31.389442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170833.395271 s ] [ CPU TIME: 6173445.059381 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.498508 GB ] [ VIRT MEM : 18.574974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170834.522828 s ] [ CPU TIME: 6173449.349401 s ] <<<<< ..
* Energy of state 1 -193.5059960325414
* S^2 of state 1 0.2219367291427368E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 8.484409 GB ] [ VIRT MEM : 18.574974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170902.101603 s ] [ CPU TIME: 6173960.312308 s ] <<<<< ..
* Number of generators 10485740
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.162399 GB ] [ VIRT MEM : 18.510647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170907.724940 s ] [ CPU TIME: 6174135.733044 s ] <<<<< ..
* Number of selectors 10485740
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5059960325414
.. >>>>> [ RES MEM : 9.643024 GB ] [ VIRT MEM : 19.996113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170914.596650 s ] [ CPU TIME: 6174738.145866 s ] <<<<< ..
* Number of generators 10485740
* Number of comb teeth 100
.. >>>>> [ RES MEM : 9.721100 GB ] [ VIRT MEM : 20.074730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170914.761713 s ] [ CPU TIME: 6174738.310811 s ] <<<<< ..
* Number of selectors 10485740
* pt2_n_tasks_max 638
* Number of tasks 10915612
* Number of fragmented tasks 9125
* Number of threads for PT2 128
* Memory (Gb) 42.74824862852692
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.533634 0.226E-02 0.193524 0.160E-01 0.004139 0.320E-03 741.3566
4 -193.534578 0.184E-02 0.201347 0.138E-01 0.004261 0.252E-03 884.4542
5 -193.534301 0.142E-02 0.198548 0.108E-01 0.004235 0.192E-03 998.7985
6 -193.534892 0.130E-02 0.203922 0.104E-01 0.004301 0.169E-03 1115.2353
7 -193.534522 0.115E-02 0.200712 0.934E-02 0.004257 0.149E-03 1201.3113
8 -193.534441 0.997E-03 0.199415 0.816E-02 0.004261 0.128E-03 1314.0887
9 -193.534423 0.877E-03 0.199993 0.719E-02 0.004250 0.113E-03 1414.2143
10 -193.534555 0.794E-03 0.201163 0.652E-02 0.004266 0.102E-03 1423.1991
11 -193.534878 0.786E-03 0.203735 0.641E-02 0.004307 0.101E-03 1448.4159
12 -193.534942 0.718E-03 0.203586 0.585E-02 0.004326 0.939E-04 1513.4013
13 -193.535527 0.891E-03 0.208150 0.711E-02 0.004402 0.116E-03 1528.9249
14 -193.535708 0.844E-03 0.208991 0.663E-02 0.004434 0.112E-03 1592.0587
15 -193.535453 0.828E-03 0.206933 0.652E-02 0.004404 0.109E-03 1633.4703
16 -193.535614 0.792E-03 0.208760 0.639E-02 0.004417 0.103E-03 1640.3290
17 -193.535806 0.769E-03 0.210428 0.623E-02 0.004438 0.986E-04 1657.0700
18 -193.535598 0.754E-03 0.208520 0.618E-02 0.004415 0.958E-04 1699.8111
19 -193.535431 0.733E-03 0.207302 0.597E-02 0.004392 0.934E-04 1758.9724
20 -193.535317 0.705E-03 0.206220 0.577E-02 0.004380 0.895E-04 1829.5444
21 -193.535276 0.672E-03 0.206063 0.549E-02 0.004372 0.855E-04 1830.5739
22 -193.535353 0.645E-03 0.207182 0.536E-02 0.004373 0.814E-04 1859.0857
23 -193.535179 0.641E-03 0.205706 0.533E-02 0.004352 0.807E-04 1874.9847
24 -193.535129 0.615E-03 0.205116 0.513E-02 0.004348 0.774E-04 1901.6655
25 -193.535029 0.600E-03 0.204338 0.498E-02 0.004334 0.758E-04 1927.2469
26 -193.534921 0.586E-03 0.203859 0.481E-02 0.004314 0.757E-04 1935.1807
27 -193.534873 0.566E-03 0.203299 0.466E-02 0.004310 0.729E-04 1999.2964
28 -193.534835 0.546E-03 0.202778 0.452E-02 0.004309 0.700E-04 2055.8246
29 -193.534900 0.531E-03 0.203468 0.442E-02 0.004316 0.678E-04 2085.6091
30 -193.535070 0.540E-03 0.204952 0.451E-02 0.004336 0.690E-04 2141.9082
31 -193.535128 0.525E-03 0.205397 0.438E-02 0.004344 0.669E-04 2157.5266
32 -193.535196 0.512E-03 0.205996 0.428E-02 0.004352 0.652E-04 2204.9280
33 -193.535127 0.501E-03 0.205353 0.420E-02 0.004344 0.637E-04 2223.2957
34 -193.535147 0.487E-03 0.205468 0.408E-02 0.004347 0.618E-04 2269.0847
35 -193.535181 0.474E-03 0.205480 0.396E-02 0.004356 0.607E-04 2277.5250
36 -193.535097 0.468E-03 0.204734 0.393E-02 0.004347 0.598E-04 2295.5498
37 -193.535013 0.463E-03 0.203850 0.392E-02 0.004340 0.585E-04 2318.1585
38 -193.535002 0.451E-03 0.203770 0.382E-02 0.004338 0.570E-04 2329.5643
39 -193.535026 0.440E-03 0.204004 0.373E-02 0.004342 0.556E-04 2341.0021
40 -193.535031 0.428E-03 0.203945 0.363E-02 0.004344 0.540E-04 2364.8117
41 -193.535010 0.418E-03 0.203685 0.355E-02 0.004343 0.527E-04 2389.3421
42 -193.535012 0.408E-03 0.203695 0.346E-02 0.004344 0.514E-04 2412.9436
43 -193.535097 0.407E-03 0.204539 0.349E-02 0.004352 0.509E-04 2434.4401
44 -193.535170 0.404E-03 0.204917 0.342E-02 0.004365 0.513E-04 2441.0121
45 -193.535234 0.399E-03 0.205440 0.338E-02 0.004373 0.506E-04 2460.5282
46 -193.535121 0.406E-03 0.204539 0.343E-02 0.004359 0.517E-04 2461.7800
47 -193.535074 0.400E-03 0.204225 0.337E-02 0.004352 0.510E-04 2483.4801
48 -193.535311 0.454E-03 0.206232 0.384E-02 0.004382 0.576E-04 2494.0545
49 -193.535396 0.453E-03 0.206832 0.381E-02 0.004394 0.577E-04 2506.6339
50 -193.535452 0.447E-03 0.207174 0.375E-02 0.004403 0.573E-04 2525.7287
51 -193.535545 0.448E-03 0.207917 0.375E-02 0.004415 0.574E-04 2535.9036
52 -193.535499 0.441E-03 0.207463 0.370E-02 0.004410 0.563E-04 2543.9032
53 -193.535449 0.435E-03 0.207047 0.365E-02 0.004404 0.555E-04 2562.0767
54 -193.535492 0.429E-03 0.207373 0.360E-02 0.004410 0.548E-04 2575.4357
55 -193.535456 0.423E-03 0.207062 0.355E-02 0.004406 0.539E-04 2585.2117
56 -193.535458 0.415E-03 0.207055 0.348E-02 0.004406 0.529E-04 2591.9712
58 -193.535384 0.407E-03 0.206580 0.340E-02 0.004394 0.522E-04 2611.8105
59 -193.535363 0.400E-03 0.206386 0.335E-02 0.004392 0.513E-04 2612.8771
61 -193.535281 0.395E-03 0.205809 0.330E-02 0.004380 0.505E-04 2629.1556
62 -193.535296 0.389E-03 0.205856 0.324E-02 0.004384 0.499E-04 2637.2271
63 -193.535269 0.383E-03 0.205693 0.319E-02 0.004380 0.492E-04 2656.0661
65 -193.535254 0.372E-03 0.205736 0.310E-02 0.004374 0.480E-04 2662.4095
67 -193.535185 0.368E-03 0.205284 0.303E-02 0.004364 0.479E-04 2675.1949
68 -193.535121 0.368E-03 0.204798 0.303E-02 0.004355 0.480E-04 2685.1871
69 -193.535181 0.367E-03 0.205248 0.302E-02 0.004363 0.480E-04 2690.8700
71 -193.535140 0.358E-03 0.204857 0.295E-02 0.004359 0.467E-04 2713.8696
72 -193.535142 0.353E-03 0.204900 0.291E-02 0.004358 0.461E-04 2722.2923
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74 -193.535181 0.346E-03 0.205157 0.286E-02 0.004364 0.451E-04 2739.9327
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1273 -193.535335 0.724E-04 0.206184 0.587E-03 0.004389 0.952E-05 6043.4418
1282 -193.535336 0.721E-04 0.206195 0.585E-03 0.004389 0.947E-05 6052.2715
1288 -193.535334 0.719E-04 0.206166 0.583E-03 0.004389 0.944E-05 6059.1644
1295 -193.535335 0.717E-04 0.206186 0.581E-03 0.004389 0.941E-05 6068.8219
1302 -193.535335 0.714E-04 0.206182 0.579E-03 0.004389 0.938E-05 6070.1514
1304 -193.535334 0.713E-04 0.206178 0.579E-03 0.004389 0.936E-05 6079.5356
1318 -193.535340 0.709E-04 0.206221 0.575E-03 0.004389 0.932E-05 6086.1257
1327 -193.535339 0.706E-04 0.206215 0.572E-03 0.004389 0.927E-05 6091.3082
1337 -193.535336 0.702E-04 0.206200 0.570E-03 0.004389 0.923E-05 6103.7412
1346 -193.535333 0.699E-04 0.206180 0.568E-03 0.004388 0.918E-05 6105.1869
1354 -193.535331 0.696E-04 0.206158 0.565E-03 0.004388 0.914E-05 6119.5458
1369 -193.535334 0.691E-04 0.206183 0.561E-03 0.004388 0.907E-05 6125.9289
1370 -193.535335 0.691E-04 0.206195 0.561E-03 0.004389 0.907E-05 6137.9427
1383 -193.535329 0.687E-04 0.206144 0.558E-03 0.004388 0.902E-05 6145.2777
1398 -193.535347 0.685E-04 0.206300 0.557E-03 0.004390 0.898E-05 6149.8438
1399 -193.535348 0.684E-04 0.206311 0.556E-03 0.004390 0.898E-05 6159.8345
1411 -193.535342 0.682E-04 0.206265 0.554E-03 0.004389 0.894E-05 6161.1075
1413 -193.535342 0.681E-04 0.206258 0.554E-03 0.004389 0.893E-05 6166.0332
1416 -193.535344 0.680E-04 0.206276 0.553E-03 0.004390 0.892E-05 6170.8885
1429 -193.535346 0.676E-04 0.206292 0.550E-03 0.004390 0.887E-05 6174.6740
1440 -193.535357 0.672E-04 0.206374 0.546E-03 0.004391 0.880E-05 6180.3379
1446 -193.535355 0.670E-04 0.206355 0.545E-03 0.004391 0.878E-05 6187.0516
1465 -193.535348 0.665E-04 0.206310 0.541E-03 0.004390 0.872E-05 6197.7759
1503 -193.535339 0.659E-04 0.206233 0.536E-03 0.004389 0.863E-05 6206.4947
1506 -193.535334 0.658E-04 0.206194 0.535E-03 0.004388 0.862E-05 6211.0604
1534 -193.535336 0.654E-04 0.206211 0.532E-03 0.004389 0.856E-05 6216.0854
1535 -193.535336 0.653E-04 0.206208 0.532E-03 0.004389 0.855E-05 6218.0173
1561 -193.535327 0.648E-04 0.206130 0.527E-03 0.004388 0.847E-05 6224.1827
1582 -193.535322 0.642E-04 0.206080 0.522E-03 0.004387 0.839E-05 6234.1364
1606 -193.535335 0.624E-04 0.206193 0.510E-03 0.004389 0.815E-05 6240.2755
1612 -193.535332 0.623E-04 0.206176 0.509E-03 0.004388 0.813E-05 6247.1769
1635 -193.535332 0.620E-04 0.206168 0.506E-03 0.004388 0.810E-05 6252.0667
1648 -193.535333 0.618E-04 0.206182 0.505E-03 0.004388 0.806E-05 6255.5636
1652 -193.535329 0.617E-04 0.206149 0.504E-03 0.004388 0.804E-05 6263.5939
1688 -193.535318 0.609E-04 0.206060 0.498E-03 0.004386 0.793E-05 6277.8543
1715 -193.535318 0.604E-04 0.206060 0.494E-03 0.004386 0.789E-05 6282.4098
1731 -193.535320 0.601E-04 0.206091 0.491E-03 0.004387 0.785E-05 6283.5290
1751 -193.535322 0.596E-04 0.206107 0.487E-03 0.004387 0.778E-05 6292.3156
1766 -193.535322 0.592E-04 0.206110 0.484E-03 0.004387 0.773E-05 6300.1964
1789 -193.535317 0.587E-04 0.206070 0.479E-03 0.004386 0.766E-05 6308.1933
1791 -193.535317 0.586E-04 0.206069 0.479E-03 0.004386 0.766E-05 6310.6839
1792 -193.535316 0.586E-04 0.206060 0.479E-03 0.004386 0.765E-05 6330.7976
1896 -193.535328 0.557E-04 0.206161 0.457E-03 0.004388 0.725E-05 6333.2651
1901 -193.535324 0.556E-04 0.206130 0.456E-03 0.004387 0.724E-05 6334.3845
1909 -193.535318 0.555E-04 0.206090 0.455E-03 0.004386 0.722E-05 6335.4738
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.385166947283629E-003
-------
.. >>>>> [ RES MEM : 8.805683 GB ] [ VIRT MEM : 19.691418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177292.968351 s ] [ CPU TIME: 6981671.785773 s ] <<<<< ..
* Number of generators 10485740
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.809177 GB ] [ VIRT MEM : 19.695324 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177293.213974 s ] [ CPU TIME: 6981672.030370 s ] <<<<< ..
* Number of selectors 10485740
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9598478364651345
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.50599603
# PT2 -0.02931304 0.00005499
# rPT2 -0.02918505 0.00005475
#
# E+PT2 -193.53530907 0.00005499
# E+rPT2 -193.53518109 0.00005475
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 2.219367291427368E-003
E = -193.505996032541
Variance = 0.206017279608638 +/- 4.511525901605759E-004
PT norm = 6.622059307559568E-002 +/- 5.401987758095434E-005
PT2 = -2.931303515370626E-002 +/- 5.498818210130304E-005
rPT2 = -2.918505382033862E-002 +/- 5.474810253165473E-005
E+PT2 = -193.535309067695 +/- 5.498818210130304E-005
E+rPT2 = -193.535181086362 +/- 5.474810253165473E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.049185981775
Vee = 219.221193577445
Vecp = 0.000000000000000E+000
T = 193.431980394746
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0345 -193.54717608
-0.0402 -193.54780244
-0.0467 -193.54764500
-0.0541 -193.54692136
-0.0621 -193.54673793
-0.0712 -193.54676437
-0.0829 -193.54612209
=========== ===================
* Number of unique alpha determinants 1036269
* Number of unique beta determinants 1036075
.. >>>>> [ RES MEM : 12.666489 GB ] [ VIRT MEM : 23.242580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177698.799334 s ] [ CPU TIME: 6985555.280978 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) 34.81445118039846
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.5059960325 0.002219 0.105E-02
1 -193.5124531711 0.001892 0.724E-04
2 -193.5125826072 0.001907 0.439E-05
3 -193.5125986511 0.001922 0.949E-06
4 -193.5126024008 0.001923 0.249E-06
5 -193.5126033045 0.001920 0.581E-07
6 -193.5126035220 0.001920 0.136E-07
7 -193.5126035745 0.001921 0.332E-08
8 -193.5126035863 0.001921 0.770E-09
9 -193.5126035890 0.001921 0.166E-09
10 -193.5126035896 0.001921 0.344E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.560501 GB ] [ VIRT MEM : 48.869549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181441.152472 s ] [ CPU TIME: 6999873.368180 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.529263 GB ] [ VIRT MEM : 23.085838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181443.423127 s ] [ CPU TIME: 6999875.625558 s ] <<<<< ..
* Energy of state 1 -193.5126035896181
* S^2 of state 1 0.1921407534418516E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.521225 GB ] [ VIRT MEM : 23.085838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181580.064400 s ] [ CPU TIME: 7000871.165621 s ] <<<<< ..
* Number of generators 20971461
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.004932 GB ] [ VIRT MEM : 23.761166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181591.971785 s ] [ CPU TIME: 7001127.510954 s ] <<<<< ..
* Number of selectors 20971461
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5126035896181
.. >>>>> [ RES MEM : 16.696156 GB ] [ VIRT MEM : 27.438766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181606.245036 s ] [ CPU TIME: 7002279.486224 s ] <<<<< ..
* Number of generators 20971461
* Number of comb teeth 100
.. >>>>> [ RES MEM : 16.696156 GB ] [ VIRT MEM : 27.438766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181606.661890 s ] [ CPU TIME: 7002279.902972 s ] <<<<< ..
* Number of selectors 20971461
* pt2_n_tasks_max 638
* Number of tasks 21418881
* Number of fragmented tasks 9754
* Number of threads for PT2 128
* Memory (Gb) 43.89160665672272
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.537301 0.818E-03 0.181504 0.643E-02 0.003560 0.131E-03 1505.6145
4 -193.536919 0.691E-03 0.177815 0.592E-02 0.003525 0.954E-04 1796.7111
5 -193.537089 0.551E-03 0.178398 0.451E-02 0.003558 0.796E-04 2038.6304
6 -193.537288 0.490E-03 0.179332 0.376E-02 0.003590 0.726E-04 2283.8745
7 -193.536677 0.760E-03 0.174407 0.604E-02 0.003508 0.105E-03 2417.3295
8 -193.536554 0.667E-03 0.173401 0.530E-02 0.003491 0.920E-04 2639.2910
9 -193.537262 0.937E-03 0.178420 0.696E-02 0.003593 0.133E-03 2863.9955
10 -193.537664 0.931E-03 0.181889 0.717E-02 0.003638 0.127E-03 2875.4857
11 -193.537753 0.845E-03 0.183042 0.657E-02 0.003642 0.115E-03 2916.1321
12 -193.537555 0.794E-03 0.181671 0.614E-02 0.003612 0.108E-03 3010.6812
13 -193.537895 0.807E-03 0.183770 0.602E-02 0.003668 0.114E-03 3057.5160
14 -193.537608 0.801E-03 0.181454 0.605E-02 0.003630 0.112E-03 3196.0110
15 -193.537266 0.821E-03 0.178918 0.617E-02 0.003581 0.116E-03 3294.5726
16 -193.537237 0.767E-03 0.178471 0.577E-02 0.003582 0.108E-03 3309.9577
17 -193.537436 0.747E-03 0.179897 0.561E-02 0.003609 0.105E-03 3340.8335
18 -193.537483 0.706E-03 0.180540 0.532E-02 0.003611 0.989E-04 3406.0597
19 -193.537500 0.667E-03 0.180642 0.503E-02 0.003613 0.936E-04 3538.1887
20 -193.537331 0.656E-03 0.179188 0.499E-02 0.003593 0.911E-04 3690.0137
21 -193.537294 0.624E-03 0.178794 0.476E-02 0.003589 0.866E-04 3719.9171
22 -193.537161 0.610E-03 0.177933 0.462E-02 0.003568 0.853E-04 3743.9794
23 -193.537109 0.585E-03 0.177399 0.444E-02 0.003563 0.815E-04 3779.3251
24 -193.536936 0.586E-03 0.176053 0.446E-02 0.003540 0.815E-04 3849.0722
25 -193.536907 0.563E-03 0.175848 0.429E-02 0.003536 0.783E-04 3879.1587
26 -193.537012 0.551E-03 0.176940 0.426E-02 0.003546 0.759E-04 3914.2451
27 -193.536926 0.537E-03 0.176045 0.420E-02 0.003538 0.734E-04 4033.3435
28 -193.536899 0.518E-03 0.175764 0.405E-02 0.003535 0.708E-04 4121.3178
29 -193.536934 0.501E-03 0.176436 0.397E-02 0.003533 0.683E-04 4185.9004
30 -193.536942 0.484E-03 0.176387 0.383E-02 0.003536 0.661E-04 4302.6976
31 -193.536996 0.470E-03 0.176837 0.373E-02 0.003543 0.637E-04 4322.7948
32 -193.536934 0.459E-03 0.176479 0.362E-02 0.003532 0.627E-04 4426.4483
33 -193.536896 0.446E-03 0.176264 0.352E-02 0.003526 0.610E-04 4443.7091
34 -193.536983 0.441E-03 0.177305 0.357E-02 0.003532 0.593E-04 4506.4682
35 -193.536963 0.428E-03 0.176948 0.348E-02 0.003533 0.575E-04 4556.4359
36 -193.536971 0.417E-03 0.176877 0.339E-02 0.003536 0.561E-04 4593.4267
37 -193.536960 0.405E-03 0.176778 0.330E-02 0.003535 0.546E-04 4637.2569
38 -193.536855 0.409E-03 0.175926 0.332E-02 0.003522 0.550E-04 4639.5748
39 -193.536723 0.420E-03 0.174971 0.337E-02 0.003503 0.569E-04 4680.7005
40 -193.536692 0.411E-03 0.174709 0.330E-02 0.003499 0.556E-04 4717.0586
41 -193.536700 0.400E-03 0.174928 0.322E-02 0.003497 0.541E-04 4782.6667
42 -193.536793 0.402E-03 0.175772 0.326E-02 0.003507 0.537E-04 4816.2426
43 -193.536793 0.392E-03 0.175704 0.318E-02 0.003508 0.525E-04 4869.4898
44 -193.536744 0.386E-03 0.175209 0.315E-02 0.003503 0.515E-04 4902.7232
45 -193.536705 0.379E-03 0.174815 0.310E-02 0.003499 0.502E-04 4946.9417
47 -193.536887 0.388E-03 0.176328 0.319E-02 0.003522 0.510E-04 4978.6342
48 -193.536970 0.389E-03 0.176994 0.319E-02 0.003533 0.511E-04 5011.2200
49 -193.536925 0.384E-03 0.176611 0.315E-02 0.003527 0.504E-04 5038.3924
50 -193.536960 0.377E-03 0.176970 0.310E-02 0.003531 0.494E-04 5071.6566
51 -193.536986 0.371E-03 0.177128 0.304E-02 0.003535 0.486E-04 5101.6710
52 -193.537052 0.370E-03 0.177681 0.304E-02 0.003543 0.483E-04 5118.6027
53 -193.537009 0.365E-03 0.177236 0.301E-02 0.003539 0.474E-04 5130.7463
54 -193.536953 0.363E-03 0.176811 0.299E-02 0.003531 0.472E-04 5161.1519
55 -193.536974 0.356E-03 0.177017 0.294E-02 0.003534 0.464E-04 5192.4138
57 -193.537083 0.354E-03 0.177931 0.292E-02 0.003547 0.459E-04 5201.0799
58 -193.537133 0.352E-03 0.178279 0.290E-02 0.003554 0.457E-04 5221.3751
60 -193.537161 0.340E-03 0.178449 0.280E-02 0.003559 0.442E-04 5251.3698
62 -193.537230 0.333E-03 0.178989 0.274E-02 0.003568 0.433E-04 5296.5253
63 -193.537271 0.330E-03 0.179292 0.271E-02 0.003573 0.429E-04 5313.7949
64 -193.537195 0.334E-03 0.178631 0.275E-02 0.003564 0.433E-04 5333.1547
65 -193.537217 0.329E-03 0.178758 0.271E-02 0.003568 0.428E-04 5342.2546
68 -193.537230 0.323E-03 0.178848 0.266E-02 0.003570 0.418E-04 5376.0353
69 -193.537280 0.322E-03 0.179176 0.264E-02 0.003577 0.418E-04 5404.5346
71 -193.537291 0.318E-03 0.179143 0.260E-02 0.003580 0.416E-04 5431.2885
73 -193.537325 0.310E-03 0.179312 0.253E-02 0.003586 0.406E-04 5469.0295
74 -193.537324 0.306E-03 0.179279 0.249E-02 0.003586 0.400E-04 5493.9649
76 -193.537245 0.303E-03 0.178726 0.246E-02 0.003575 0.398E-04 5520.3016
77 -193.537223 0.300E-03 0.178528 0.243E-02 0.003572 0.393E-04 5568.2922
78 -193.537250 0.297E-03 0.178800 0.242E-02 0.003574 0.389E-04 5583.4141
80 -193.537338 0.298E-03 0.179609 0.246E-02 0.003585 0.388E-04 5610.5971
81 -193.537364 0.296E-03 0.179795 0.243E-02 0.003588 0.385E-04 5614.3089
82 -193.537352 0.292E-03 0.179708 0.240E-02 0.003587 0.381E-04 5659.9482
84 -193.537338 0.286E-03 0.179535 0.235E-02 0.003586 0.372E-04 5674.2224
85 -193.537320 0.283E-03 0.179428 0.233E-02 0.003583 0.368E-04 5699.1823
86 -193.537341 0.282E-03 0.179612 0.232E-02 0.003586 0.366E-04 5730.9488
87 -193.537342 0.278E-03 0.179590 0.229E-02 0.003587 0.362E-04 5762.0188
89 -193.537311 0.273E-03 0.179281 0.226E-02 0.003584 0.355E-04 5783.1653
90 -193.537296 0.271E-03 0.179117 0.224E-02 0.003583 0.351E-04 5790.4340
91 -193.537322 0.269E-03 0.179292 0.222E-02 0.003587 0.349E-04 5821.1366
92 -193.537323 0.266E-03 0.179311 0.220E-02 0.003587 0.346E-04 5842.2822
93 -193.537321 0.263E-03 0.179293 0.217E-02 0.003586 0.343E-04 5852.2635
95 -193.537278 0.261E-03 0.178967 0.214E-02 0.003581 0.339E-04 5873.3094
96 -193.537264 0.258E-03 0.178935 0.212E-02 0.003578 0.337E-04 5880.1603
97 -193.537248 0.256E-03 0.178749 0.211E-02 0.003577 0.333E-04 5935.8383
100 -193.537241 0.255E-03 0.178776 0.210E-02 0.003575 0.331E-04 5943.4270
101 -193.537218 0.253E-03 0.178588 0.209E-02 0.003571 0.329E-04 5963.2163
102 -193.537248 0.253E-03 0.178822 0.208E-02 0.003575 0.328E-04 5968.6095
104 -193.537333 0.257E-03 0.179473 0.212E-02 0.003587 0.333E-04 6024.5864
105 -193.537313 0.255E-03 0.179307 0.210E-02 0.003584 0.331E-04 6052.8674
106 -193.537333 0.253E-03 0.179500 0.209E-02 0.003586 0.327E-04 6059.8137
110 -193.537326 0.247E-03 0.179312 0.203E-02 0.003587 0.322E-04 6100.1551
111 -193.537330 0.245E-03 0.179269 0.201E-02 0.003589 0.319E-04 6125.9776
113 -193.537371 0.244E-03 0.179608 0.201E-02 0.003594 0.318E-04 6151.9357
114 -193.537363 0.242E-03 0.179582 0.199E-02 0.003593 0.316E-04 6178.2063
115 -193.537363 0.240E-03 0.179616 0.197E-02 0.003592 0.313E-04 6196.3433
117 -193.537432 0.243E-03 0.180161 0.200E-02 0.003601 0.316E-04 6206.3872
118 -193.537402 0.243E-03 0.179888 0.200E-02 0.003598 0.315E-04 6215.1006
120 -193.537401 0.241E-03 0.179807 0.198E-02 0.003599 0.313E-04 6242.9555
122 -193.537374 0.239E-03 0.179542 0.197E-02 0.003596 0.309E-04 6284.1831
123 -193.537346 0.239E-03 0.179329 0.197E-02 0.003592 0.309E-04 6305.0280
124 -193.537315 0.239E-03 0.179053 0.197E-02 0.003589 0.309E-04 6333.8645
125 -193.537286 0.238E-03 0.178821 0.197E-02 0.003585 0.309E-04 6358.4610
126 -193.537295 0.237E-03 0.178841 0.195E-02 0.003587 0.307E-04 6386.3079
127 -193.537276 0.236E-03 0.178673 0.194E-02 0.003584 0.305E-04 6393.6255
128 -193.537286 0.234E-03 0.178809 0.193E-02 0.003585 0.303E-04 6420.2687
129 -193.537288 0.232E-03 0.178869 0.192E-02 0.003584 0.301E-04 6421.5899
131 -193.537302 0.230E-03 0.179014 0.190E-02 0.003586 0.297E-04 6446.6273
132 -193.537280 0.229E-03 0.178816 0.190E-02 0.003583 0.296E-04 6455.9506
133 -193.537280 0.227E-03 0.178809 0.188E-02 0.003583 0.293E-04 6459.5835
134 -193.537252 0.227E-03 0.178568 0.188E-02 0.003580 0.293E-04 6482.7276
136 -193.537225 0.226E-03 0.178332 0.188E-02 0.003576 0.291E-04 6511.0452
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1318 -193.537224 0.696E-04 0.178247 0.580E-03 0.003578 0.896E-05 12016.1324
1323 -193.537221 0.694E-04 0.178228 0.578E-03 0.003578 0.894E-05 12022.2137
1333 -193.537226 0.691E-04 0.178264 0.576E-03 0.003578 0.890E-05 12043.9325
1335 -193.537225 0.690E-04 0.178267 0.575E-03 0.003578 0.889E-05 12045.5678
1337 -193.537225 0.689E-04 0.178266 0.574E-03 0.003578 0.888E-05 12046.7588
1349 -193.537216 0.686E-04 0.178189 0.570E-03 0.003577 0.883E-05 12066.0206
1356 -193.537222 0.684E-04 0.178245 0.569E-03 0.003577 0.880E-05 12082.5999
1365 -193.537224 0.681E-04 0.178268 0.567E-03 0.003578 0.876E-05 12095.7776
1369 -193.537215 0.681E-04 0.178187 0.567E-03 0.003577 0.877E-05 12109.3163
1371 -193.537216 0.681E-04 0.178191 0.567E-03 0.003577 0.876E-05 12119.4036
1384 -193.537230 0.675E-04 0.178314 0.563E-03 0.003579 0.866E-05 12133.5617
1386 -193.537229 0.674E-04 0.178300 0.563E-03 0.003578 0.865E-05 12135.0369
1398 -193.537227 0.670E-04 0.178278 0.559E-03 0.003578 0.860E-05 12151.1992
1408 -193.537229 0.668E-04 0.178275 0.557E-03 0.003579 0.858E-05 12172.9477
1414 -193.537223 0.667E-04 0.178220 0.556E-03 0.003578 0.857E-05 12183.3887
1416 -193.537221 0.666E-04 0.178201 0.556E-03 0.003578 0.856E-05 12184.7222
1420 -193.537219 0.665E-04 0.178187 0.555E-03 0.003577 0.854E-05 12189.9730
1421 -193.537218 0.665E-04 0.178188 0.554E-03 0.003577 0.854E-05 12206.9062
1429 -193.537221 0.663E-04 0.178211 0.553E-03 0.003578 0.852E-05 12208.5450
1437 -193.537217 0.662E-04 0.178188 0.552E-03 0.003577 0.849E-05 12218.7660
1438 -193.537216 0.661E-04 0.178176 0.552E-03 0.003577 0.849E-05 12220.5530
1448 -193.537208 0.659E-04 0.178111 0.550E-03 0.003576 0.846E-05 12253.8775
1463 -193.537201 0.657E-04 0.178060 0.548E-03 0.003575 0.844E-05 12260.4194
1469 -193.537204 0.655E-04 0.178074 0.546E-03 0.003576 0.841E-05 12268.6475
1470 -193.537202 0.655E-04 0.178057 0.546E-03 0.003575 0.841E-05 12271.8960
1473 -193.537201 0.654E-04 0.178055 0.545E-03 0.003575 0.840E-05 12284.7959
1485 -193.537191 0.651E-04 0.177968 0.543E-03 0.003574 0.836E-05 12294.9903
1493 -193.537186 0.650E-04 0.177929 0.542E-03 0.003573 0.835E-05 12312.0285
1514 -193.537192 0.646E-04 0.177983 0.538E-03 0.003574 0.830E-05 12314.0090
1516 -193.537193 0.645E-04 0.177989 0.537E-03 0.003574 0.829E-05 12340.0897
1521 -193.537195 0.643E-04 0.178003 0.536E-03 0.003574 0.827E-05 12346.8771
1526 -193.537195 0.642E-04 0.178007 0.534E-03 0.003574 0.825E-05 12354.5587
1528 -193.537195 0.641E-04 0.178001 0.534E-03 0.003574 0.824E-05 12357.9705
1536 -193.537197 0.639E-04 0.178022 0.533E-03 0.003574 0.822E-05 12371.4124
1546 -193.537199 0.634E-04 0.178047 0.529E-03 0.003575 0.813E-05 12378.7119
1548 -193.537201 0.633E-04 0.178057 0.528E-03 0.003575 0.812E-05 12382.9338
1563 -193.537194 0.631E-04 0.177990 0.527E-03 0.003574 0.810E-05 12385.6352
1569 -193.537194 0.629E-04 0.177986 0.525E-03 0.003574 0.807E-05 12389.1678
1573 -193.537192 0.628E-04 0.177965 0.524E-03 0.003574 0.806E-05 12391.2184
1607 -193.537197 0.622E-04 0.177986 0.519E-03 0.003575 0.798E-05 12392.2886
1608 -193.537197 0.622E-04 0.177989 0.519E-03 0.003575 0.798E-05 12394.0221
1611 -193.537196 0.620E-04 0.177985 0.518E-03 0.003575 0.796E-05 12396.2007
1612 -193.537196 0.620E-04 0.177990 0.517E-03 0.003575 0.796E-05 12398.6281
1613 -193.537198 0.620E-04 0.178009 0.518E-03 0.003575 0.795E-05 12403.0973
1615 -193.537202 0.620E-04 0.178038 0.517E-03 0.003575 0.795E-05 12421.5724
1625 -193.537208 0.619E-04 0.178091 0.516E-03 0.003576 0.794E-05 12425.4586
1636 -193.537212 0.617E-04 0.178134 0.515E-03 0.003577 0.791E-05 12440.4760
1643 -193.537214 0.615E-04 0.178146 0.514E-03 0.003577 0.789E-05 12445.5784
1663 -193.537217 0.613E-04 0.178164 0.512E-03 0.003577 0.786E-05 12450.9716
1664 -193.537218 0.612E-04 0.178174 0.511E-03 0.003578 0.786E-05 12455.0461
1674 -193.537219 0.610E-04 0.178190 0.509E-03 0.003578 0.782E-05 12464.8444
1685 -193.537221 0.607E-04 0.178195 0.506E-03 0.003578 0.778E-05 12474.2940
1690 -193.537224 0.606E-04 0.178217 0.506E-03 0.003578 0.777E-05 12478.9858
1693 -193.537225 0.605E-04 0.178221 0.505E-03 0.003578 0.776E-05 12485.2870
1738 -193.537257 0.591E-04 0.178489 0.496E-03 0.003582 0.754E-05 12503.4544
1744 -193.537255 0.590E-04 0.178477 0.495E-03 0.003582 0.753E-05 12508.1432
1767 -193.537247 0.585E-04 0.178410 0.491E-03 0.003581 0.747E-05 12523.5466
1773 -193.537243 0.584E-04 0.178375 0.490E-03 0.003581 0.746E-05 12526.2775
1784 -193.537241 0.583E-04 0.178356 0.489E-03 0.003581 0.744E-05 12541.7996
1790 -193.537245 0.583E-04 0.178383 0.489E-03 0.003581 0.744E-05 12551.7772
1807 -193.537242 0.580E-04 0.178365 0.486E-03 0.003581 0.740E-05 12555.5926
1821 -193.537243 0.577E-04 0.178361 0.484E-03 0.003581 0.737E-05 12565.9519
1838 -193.537245 0.575E-04 0.178377 0.481E-03 0.003581 0.734E-05 12570.8441
1865 -193.537239 0.570E-04 0.178300 0.477E-03 0.003581 0.728E-05 12594.8813
1872 -193.537239 0.569E-04 0.178295 0.477E-03 0.003581 0.726E-05 12596.2326
1895 -193.537236 0.566E-04 0.178285 0.474E-03 0.003580 0.723E-05 12606.0304
1899 -193.537235 0.565E-04 0.178277 0.474E-03 0.003580 0.722E-05 12611.4028
1924 -193.537250 0.563E-04 0.178418 0.472E-03 0.003582 0.718E-05 12630.5709
1928 -193.537253 0.563E-04 0.178449 0.472E-03 0.003582 0.717E-05 12632.0635
1940 -193.537251 0.561E-04 0.178420 0.471E-03 0.003582 0.715E-05 12639.8524
1946 -193.537258 0.558E-04 0.178476 0.469E-03 0.003583 0.710E-05 12643.4829
1960 -193.537264 0.555E-04 0.178532 0.467E-03 0.003584 0.707E-05 12654.4738
1963 -193.537264 0.555E-04 0.178528 0.466E-03 0.003583 0.706E-05 12662.8875
1971 -193.537263 0.553E-04 0.178523 0.464E-03 0.003583 0.703E-05 12664.5793
2009 -193.537259 0.547E-04 0.178487 0.460E-03 0.003583 0.696E-05 12677.0636
2012 -193.537264 0.547E-04 0.178522 0.460E-03 0.003583 0.696E-05 12682.6824
2028 -193.537267 0.546E-04 0.178557 0.458E-03 0.003584 0.695E-05 12698.2484
2036 -193.537266 0.544E-04 0.178555 0.457E-03 0.003584 0.692E-05 12699.5371
2065 -193.537260 0.539E-04 0.178502 0.453E-03 0.003583 0.687E-05 12717.1075
2079 -193.537262 0.538E-04 0.178516 0.452E-03 0.003583 0.685E-05 12721.9550
2085 -193.537263 0.538E-04 0.178538 0.452E-03 0.003583 0.684E-05 12728.3993
2102 -193.537267 0.535E-04 0.178573 0.450E-03 0.003584 0.680E-05 12737.8679
2117 -193.537272 0.534E-04 0.178610 0.448E-03 0.003584 0.679E-05 12749.7323
2119 -193.537271 0.534E-04 0.178598 0.448E-03 0.003584 0.679E-05 12750.9565
2138 -193.537265 0.530E-04 0.178544 0.445E-03 0.003583 0.675E-05 12766.5721
2147 -193.537267 0.529E-04 0.178563 0.444E-03 0.003584 0.674E-05 12769.4834
2173 -193.537261 0.527E-04 0.178509 0.442E-03 0.003583 0.670E-05 12789.6350
2202 -193.537260 0.523E-04 0.178497 0.439E-03 0.003583 0.666E-05 12803.0904
2224 -193.537258 0.521E-04 0.178477 0.437E-03 0.003583 0.663E-05 12814.3501
2238 -193.537262 0.508E-04 0.178529 0.427E-03 0.003583 0.646E-05 12828.8972
2257 -193.537249 0.506E-04 0.178430 0.426E-03 0.003581 0.643E-05 12839.9883
2259 -193.537247 0.506E-04 0.178410 0.426E-03 0.003581 0.643E-05 12843.2344
2283 -193.537247 0.505E-04 0.178419 0.425E-03 0.003581 0.641E-05 12857.6112
2288 -193.537249 0.504E-04 0.178425 0.424E-03 0.003581 0.640E-05 12864.0800
2320 -193.537252 0.501E-04 0.178453 0.422E-03 0.003582 0.636E-05 12875.8889
2322 -193.537254 0.501E-04 0.178464 0.422E-03 0.003582 0.637E-05 12877.1654
2343 -193.537260 0.498E-04 0.178509 0.419E-03 0.003583 0.632E-05 12886.4028
2345 -193.537259 0.498E-04 0.178501 0.419E-03 0.003582 0.632E-05 12892.5274
2363 -193.537260 0.495E-04 0.178510 0.417E-03 0.003583 0.629E-05 12897.5987
2386 -193.537256 0.493E-04 0.178471 0.415E-03 0.003582 0.626E-05 12913.6009
2387 -193.537254 0.493E-04 0.178460 0.415E-03 0.003582 0.626E-05 12954.1755
2498 -193.537245 0.483E-04 0.178391 0.406E-03 0.003581 0.614E-05 12959.8930
2505 -193.537244 0.481E-04 0.178379 0.405E-03 0.003581 0.612E-05 12961.1129
2510 -193.537244 0.481E-04 0.178379 0.404E-03 0.003581 0.611E-05 12962.7727
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.580024200395949E-003
-------
.. >>>>> [ RES MEM : 15.126247 GB ] [ VIRT MEM : 26.735271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194653.313396 s ] [ CPU TIME: 8652493.554907 s ] <<<<< ..
* Number of generators 20971461
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.126259 GB ] [ VIRT MEM : 26.735271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194653.798098 s ] [ CPU TIME: 8652494.038637 s ] <<<<< ..
* Number of selectors 20971461
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9663205647930896
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.51260359
# PT2 -0.02463447 0.00004794
# rPT2 -0.02454660 0.00004777
#
# E+PT2 -193.53723806 0.00004794
# E+rPT2 -193.53715019 0.00004777
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 1.921407534418516E-003
E = -193.512603589618
Variance = 0.178325148855403 +/- 4.032260939775806E-004
PT norm = 5.983330343877019E-002 +/- 5.094345373214189E-005
PT2 = -2.463447365533334E-002 +/- 4.794283839610918E-005
rPT2 = -2.454659624673269E-002 +/- 4.777181414537193E-005
E+PT2 = -193.537238063273 +/- 4.794283839610918E-005
E+rPT2 = -193.537150185865 +/- 4.777181414537193E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.043680016418
Vee = 219.199993146687
Vecp = 0.000000000000000E+000
T = 193.441067303069
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0292 -193.54757061
-0.0345 -193.54737840
-0.0402 -193.54766565
-0.0467 -193.54760666
-0.0541 -193.54711471
-0.0621 -193.54693655
-0.0712 -193.54691658
=========== ===================
* Number of unique alpha determinants 1773303
* Number of unique beta determinants 1774029
.. >>>>> [ RES MEM : 22.110203 GB ] [ VIRT MEM : 33.256618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195789.137443 s ] [ CPU TIME: 8660613.617900 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) 68.06190475076437
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.5126035896 0.001921 0.886E-03
1 -193.5182013308 0.001599 0.686E-04
2 -193.5183226438 0.001616 0.404E-05
3 -193.5183376895 0.001630 0.864E-06
4 -193.5183413623 0.001631 0.242E-06
5 -193.5183423162 0.001629 0.589E-07
6 -193.5183425460 0.001630 0.150E-07
7 -193.5183426044 0.001630 0.369E-08
8 -193.5183426183 0.001631 0.918E-09
9 -193.5183426217 0.001631 0.230E-09
10 -193.5183426226 0.001631 0.603E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.899876 GB ] [ VIRT MEM : 84.568539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205737.589763 s ] [ CPU TIME: 8690608.159512 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.837444 GB ] [ VIRT MEM : 33.003578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205741.993356 s ] [ CPU TIME: 8690612.538233 s ] <<<<< ..
* Energy of state 1 -193.5183426225647
* S^2 of state 1 0.1630924402198510E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 21.805313 GB ] [ VIRT MEM : 32.943626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206235.269401 s ] [ CPU TIME: 8692870.371353 s ] <<<<< ..
* Number of generators 41942841
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.775791 GB ] [ VIRT MEM : 33.677879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206260.284048 s ] [ CPU TIME: 8693240.787893 s ] <<<<< ..
* Number of selectors 41942841
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5183426225647
.. >>>>> [ RES MEM : 29.073051 GB ] [ VIRT MEM : 39.916229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206287.686146 s ] [ CPU TIME: 8695212.853668 s ] <<<<< ..
* Number of generators 41942841
* Number of comb teeth 100
.. >>>>> [ RES MEM : 29.073051 GB ] [ VIRT MEM : 39.916229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206288.606062 s ] [ CPU TIME: 8695213.773386 s ] <<<<< ..
* Number of selectors 41942841
* pt2_n_tasks_max 638
* Number of tasks 42411422
* Number of fragmented tasks 10508
* Number of threads for PT2 128
* Memory (Gb) 46.17832057204097
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.537852 0.123E-02 0.144143 0.113E-01 0.002788 0.139E-03 2958.6606
4 -193.538286 0.950E-03 0.147346 0.831E-02 0.002844 0.112E-03 3508.9960
5 -193.538233 0.720E-03 0.146396 0.637E-02 0.002842 0.847E-04 4034.0582
6 -193.538478 0.634E-03 0.147820 0.534E-02 0.002882 0.804E-04 4508.8068
7 -193.539238 0.953E-03 0.154304 0.810E-02 0.002972 0.115E-03 4825.6087
8 -193.539218 0.821E-03 0.154860 0.700E-02 0.002961 0.999E-04 5282.3536
9 -193.539290 0.724E-03 0.155292 0.616E-02 0.002972 0.883E-04 5737.9375
10 -193.539145 0.661E-03 0.154137 0.561E-02 0.002953 0.808E-04 5781.3119
11 -193.539056 0.603E-03 0.153124 0.516E-02 0.002946 0.733E-04 5857.9223
12 -193.539072 0.548E-03 0.153642 0.472E-02 0.002942 0.670E-04 6068.5862
13 -193.539032 0.505E-03 0.152917 0.439E-02 0.002944 0.615E-04 6124.6304
14 -193.539027 0.466E-03 0.153015 0.406E-02 0.002940 0.569E-04 6473.7306
15 -193.539151 0.451E-03 0.154036 0.391E-02 0.002958 0.558E-04 6683.3382
16 -193.539053 0.435E-03 0.153196 0.376E-02 0.002944 0.543E-04 6720.6991
17 -193.538965 0.418E-03 0.152188 0.367E-02 0.002938 0.513E-04 6757.2337
18 -193.538918 0.397E-03 0.151880 0.348E-02 0.002930 0.490E-04 6925.1955
19 -193.539058 0.401E-03 0.152800 0.342E-02 0.002950 0.507E-04 7180.4738
20 -193.538968 0.390E-03 0.152241 0.328E-02 0.002936 0.504E-04 7455.3784
21 -193.538963 0.371E-03 0.152464 0.312E-02 0.002931 0.482E-04 7461.1216
22 -193.538993 0.355E-03 0.153021 0.303E-02 0.002931 0.459E-04 7570.4416
23 -193.539015 0.340E-03 0.152999 0.289E-02 0.002937 0.443E-04 7676.6122
24 -193.538821 0.379E-03 0.151393 0.321E-02 0.002913 0.487E-04 7734.0925
25 -193.538736 0.374E-03 0.150779 0.314E-02 0.002900 0.484E-04 7795.7924
26 -193.538756 0.360E-03 0.150815 0.301E-02 0.002905 0.469E-04 7843.3569
27 -193.538695 0.352E-03 0.150273 0.295E-02 0.002897 0.458E-04 8080.0733
28 -193.538739 0.342E-03 0.150396 0.284E-02 0.002907 0.450E-04 8250.6796
29 -193.538725 0.329E-03 0.150426 0.274E-02 0.002902 0.436E-04 8377.0806
30 -193.538837 0.338E-03 0.151246 0.277E-02 0.002917 0.449E-04 8569.8398
31 -193.538920 0.337E-03 0.152200 0.284E-02 0.002925 0.441E-04 8623.1693
32 -193.539066 0.358E-03 0.153489 0.305E-02 0.002943 0.463E-04 8821.3276
33 -193.539210 0.376E-03 0.154931 0.330E-02 0.002958 0.473E-04 8854.8200
34 -193.539244 0.367E-03 0.155037 0.320E-02 0.002964 0.465E-04 9069.2916
35 -193.539227 0.356E-03 0.154725 0.312E-02 0.002965 0.451E-04 9081.6555
36 -193.539263 0.348E-03 0.154849 0.303E-02 0.002972 0.444E-04 9171.3695
37 -193.539198 0.344E-03 0.154407 0.298E-02 0.002963 0.443E-04 9217.0719
38 -193.539200 0.335E-03 0.154323 0.290E-02 0.002964 0.431E-04 9301.5398
39 -193.539210 0.327E-03 0.154603 0.284E-02 0.002962 0.420E-04 9347.0355
40 -193.539166 0.321E-03 0.154452 0.277E-02 0.002953 0.419E-04 9418.1666
41 -193.539129 0.315E-03 0.154150 0.272E-02 0.002948 0.412E-04 9574.7903
42 -193.539100 0.309E-03 0.153766 0.268E-02 0.002947 0.402E-04 9667.4800
43 -193.539102 0.302E-03 0.153866 0.262E-02 0.002945 0.392E-04 9718.4710
44 -193.539097 0.295E-03 0.153835 0.256E-02 0.002944 0.384E-04 9752.6457
45 -193.539119 0.290E-03 0.154091 0.252E-02 0.002946 0.377E-04 9878.6538
47 -193.539229 0.289E-03 0.155174 0.253E-02 0.002957 0.371E-04 9984.8387
48 -193.539169 0.289E-03 0.154629 0.254E-02 0.002950 0.369E-04 9993.9908
49 -193.539209 0.286E-03 0.155018 0.252E-02 0.002954 0.363E-04 10054.4099
50 -193.539249 0.283E-03 0.155357 0.249E-02 0.002959 0.359E-04 10105.4740
51 -193.539217 0.279E-03 0.155056 0.246E-02 0.002955 0.354E-04 10167.9186
52 -193.539232 0.275E-03 0.155191 0.242E-02 0.002957 0.347E-04 10234.7332
54 -193.539221 0.272E-03 0.155243 0.240E-02 0.002954 0.343E-04 10278.9444
55 -193.539174 0.271E-03 0.154784 0.240E-02 0.002949 0.340E-04 10345.5578
56 -193.539172 0.266E-03 0.154748 0.236E-02 0.002949 0.334E-04 10403.4321
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1109 -193.538871 0.766E-04 0.153107 0.651E-03 0.002898 0.967E-05 23458.3059
1114 -193.538872 0.764E-04 0.153109 0.649E-03 0.002898 0.964E-05 23475.7128
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1121 -193.538878 0.761E-04 0.153170 0.647E-03 0.002899 0.960E-05 23520.2527
1126 -193.538885 0.760E-04 0.153232 0.646E-03 0.002900 0.959E-05 23535.3257
1127 -193.538887 0.759E-04 0.153243 0.645E-03 0.002900 0.958E-05 23552.2551
1132 -193.538881 0.757E-04 0.153198 0.643E-03 0.002899 0.956E-05 23567.3300
1138 -193.538881 0.755E-04 0.153179 0.641E-03 0.002899 0.953E-05 23600.9225
1147 -193.538901 0.757E-04 0.153354 0.643E-03 0.002902 0.955E-05 23629.9751
1150 -193.538901 0.756E-04 0.153351 0.643E-03 0.002902 0.955E-05 23644.2384
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1156 -193.538901 0.753E-04 0.153357 0.640E-03 0.002902 0.950E-05 23688.0365
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1169 -193.538908 0.748E-04 0.153425 0.636E-03 0.002902 0.944E-05 23723.0572
1172 -193.538912 0.748E-04 0.153457 0.635E-03 0.002903 0.943E-05 23741.9842
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1180 -193.538915 0.746E-04 0.153472 0.634E-03 0.002903 0.940E-05 23773.8906
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1201 -193.538898 0.738E-04 0.153329 0.627E-03 0.002901 0.930E-05 23864.3756
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1211 -193.538905 0.736E-04 0.153381 0.626E-03 0.002902 0.928E-05 23910.2601
1215 -193.538909 0.736E-04 0.153418 0.625E-03 0.002903 0.927E-05 23924.4839
1220 -193.538901 0.734E-04 0.153343 0.624E-03 0.002902 0.925E-05 23944.1709
1228 -193.538908 0.733E-04 0.153406 0.623E-03 0.002903 0.924E-05 23976.7409
1231 -193.538911 0.732E-04 0.153421 0.622E-03 0.002903 0.923E-05 23991.6694
1235 -193.538908 0.731E-04 0.153403 0.621E-03 0.002903 0.922E-05 24011.5467
1239 -193.538900 0.730E-04 0.153335 0.620E-03 0.002902 0.920E-05 24029.1535
1240 -193.538905 0.731E-04 0.153375 0.621E-03 0.002902 0.922E-05 24053.5740
1250 -193.538905 0.729E-04 0.153366 0.618E-03 0.002903 0.919E-05 24066.2153
1254 -193.538900 0.727E-04 0.153317 0.617E-03 0.002902 0.917E-05 24082.8475
1257 -193.538898 0.725E-04 0.153297 0.616E-03 0.002902 0.915E-05 24113.6831
1262 -193.538893 0.724E-04 0.153262 0.614E-03 0.002901 0.913E-05 24116.0657
1270 -193.538897 0.721E-04 0.153305 0.612E-03 0.002901 0.909E-05 24150.1314
1273 -193.538901 0.720E-04 0.153343 0.612E-03 0.002902 0.908E-05 24161.3242
1277 -193.538907 0.719E-04 0.153397 0.611E-03 0.002903 0.906E-05 24182.5944
1281 -193.538909 0.717E-04 0.153420 0.609E-03 0.002903 0.904E-05 24195.2975
1284 -193.538914 0.717E-04 0.153464 0.609E-03 0.002903 0.903E-05 24209.1298
1288 -193.538915 0.715E-04 0.153472 0.607E-03 0.002903 0.901E-05 24225.2087
1292 -193.538918 0.713E-04 0.153507 0.606E-03 0.002904 0.899E-05 24234.1275
1297 -193.538918 0.711E-04 0.153503 0.604E-03 0.002904 0.897E-05 24253.9236
1304 -193.538923 0.708E-04 0.153537 0.602E-03 0.002904 0.893E-05 24291.1104
1316 -193.538919 0.705E-04 0.153525 0.599E-03 0.002904 0.888E-05 24324.1135
1319 -193.538912 0.705E-04 0.153454 0.599E-03 0.002903 0.888E-05 24332.8789
1325 -193.538908 0.702E-04 0.153425 0.597E-03 0.002902 0.884E-05 24351.7143
1329 -193.538905 0.701E-04 0.153400 0.596E-03 0.002902 0.883E-05 24367.9809
1331 -193.538903 0.700E-04 0.153382 0.595E-03 0.002902 0.882E-05 24379.7712
1337 -193.538906 0.697E-04 0.153403 0.593E-03 0.002902 0.879E-05 24396.9425
1339 -193.538906 0.697E-04 0.153398 0.592E-03 0.002902 0.878E-05 24406.4749
1344 -193.538914 0.695E-04 0.153483 0.591E-03 0.002903 0.874E-05 24424.0818
1354 -193.538921 0.694E-04 0.153539 0.590E-03 0.002904 0.872E-05 24463.2791
1365 -193.538911 0.690E-04 0.153469 0.587E-03 0.002902 0.868E-05 24493.0177
1368 -193.538916 0.689E-04 0.153511 0.587E-03 0.002903 0.867E-05 24500.5420
1371 -193.538912 0.689E-04 0.153482 0.586E-03 0.002902 0.866E-05 24536.9837
1377 -193.538910 0.687E-04 0.153477 0.585E-03 0.002902 0.864E-05 24546.0353
1378 -193.538910 0.686E-04 0.153471 0.584E-03 0.002902 0.863E-05 24549.0736
1383 -193.538908 0.685E-04 0.153464 0.583E-03 0.002902 0.861E-05 24564.5030
1386 -193.538907 0.683E-04 0.153457 0.582E-03 0.002902 0.860E-05 24575.5681
1390 -193.538908 0.682E-04 0.153478 0.580E-03 0.002902 0.858E-05 24595.9186
1400 -193.538906 0.679E-04 0.153475 0.578E-03 0.002901 0.854E-05 24634.5671
1409 -193.538904 0.675E-04 0.153453 0.575E-03 0.002901 0.849E-05 24663.9003
1412 -193.538902 0.674E-04 0.153440 0.574E-03 0.002901 0.848E-05 24673.7280
1423 -193.538888 0.671E-04 0.153324 0.571E-03 0.002899 0.844E-05 24703.0039
1426 -193.538893 0.670E-04 0.153369 0.571E-03 0.002899 0.843E-05 24717.8827
1427 -193.538893 0.670E-04 0.153370 0.570E-03 0.002899 0.842E-05 24742.6061
1433 -193.538894 0.669E-04 0.153379 0.569E-03 0.002900 0.842E-05 24746.8910
1440 -193.538904 0.668E-04 0.153454 0.568E-03 0.002901 0.841E-05 24768.4685
1451 -193.538906 0.665E-04 0.153471 0.566E-03 0.002901 0.837E-05 24800.5117
1452 -193.538904 0.665E-04 0.153451 0.566E-03 0.002901 0.837E-05 24805.5723
1461 -193.538905 0.661E-04 0.153479 0.563E-03 0.002901 0.832E-05 24835.0932
1463 -193.538904 0.660E-04 0.153465 0.562E-03 0.002901 0.831E-05 24853.2414
1472 -193.538896 0.658E-04 0.153400 0.560E-03 0.002900 0.829E-05 24872.5037
1476 -193.538906 0.659E-04 0.153471 0.561E-03 0.002901 0.830E-05 24886.7674
1483 -193.538909 0.658E-04 0.153496 0.560E-03 0.002901 0.829E-05 24904.4610
1485 -193.538909 0.658E-04 0.153502 0.560E-03 0.002901 0.828E-05 24910.8090
1486 -193.538908 0.658E-04 0.153488 0.560E-03 0.002901 0.828E-05 24916.6889
1493 -193.538907 0.655E-04 0.153483 0.557E-03 0.002901 0.825E-05 24941.8468
1502 -193.538915 0.653E-04 0.153541 0.556E-03 0.002903 0.820E-05 24969.5016
1504 -193.538915 0.653E-04 0.153544 0.556E-03 0.002902 0.820E-05 24976.6320
1514 -193.538921 0.651E-04 0.153605 0.555E-03 0.002903 0.817E-05 25008.9205
1520 -193.538922 0.649E-04 0.153613 0.554E-03 0.002903 0.815E-05 25032.3540
1526 -193.538922 0.647E-04 0.153609 0.552E-03 0.002903 0.812E-05 25042.1870
1530 -193.538916 0.646E-04 0.153565 0.551E-03 0.002902 0.811E-05 25055.7316
1535 -193.538919 0.645E-04 0.153590 0.550E-03 0.002903 0.809E-05 25084.5471
1539 -193.538914 0.644E-04 0.153551 0.549E-03 0.002902 0.808E-05 25092.3026
1548 -193.538908 0.642E-04 0.153505 0.547E-03 0.002901 0.806E-05 25111.6246
1557 -193.538907 0.640E-04 0.153506 0.545E-03 0.002901 0.803E-05 25145.8674
1571 -193.538920 0.636E-04 0.153612 0.543E-03 0.002903 0.800E-05 25181.3753
1578 -193.538922 0.634E-04 0.153625 0.541E-03 0.002903 0.797E-05 25200.4999
1580 -193.538922 0.633E-04 0.153624 0.540E-03 0.002903 0.796E-05 25203.6443
1582 -193.538921 0.633E-04 0.153619 0.540E-03 0.002903 0.795E-05 25214.9157
1586 -193.538923 0.632E-04 0.153633 0.539E-03 0.002903 0.793E-05 25224.1379
1595 -193.538928 0.630E-04 0.153671 0.537E-03 0.002904 0.792E-05 25251.3329
1597 -193.538927 0.629E-04 0.153663 0.536E-03 0.002904 0.791E-05 25256.8677
1599 -193.538926 0.629E-04 0.153651 0.536E-03 0.002904 0.790E-05 25264.5542
1606 -193.538923 0.628E-04 0.153634 0.536E-03 0.002903 0.788E-05 25297.5253
1616 -193.538916 0.626E-04 0.153580 0.534E-03 0.002902 0.787E-05 25319.8978
1629 -193.538920 0.623E-04 0.153607 0.532E-03 0.002903 0.783E-05 25354.8011
1635 -193.538923 0.622E-04 0.153630 0.531E-03 0.002903 0.782E-05 25371.9364
1636 -193.538924 0.622E-04 0.153640 0.531E-03 0.002903 0.781E-05 25375.6545
1640 -193.538925 0.621E-04 0.153642 0.530E-03 0.002903 0.780E-05 25387.2838
1643 -193.538925 0.620E-04 0.153633 0.529E-03 0.002903 0.779E-05 25414.8198
1652 -193.538924 0.619E-04 0.153633 0.528E-03 0.002903 0.778E-05 25424.1969
1657 -193.538927 0.618E-04 0.153656 0.527E-03 0.002904 0.777E-05 25445.0821
1669 -193.538932 0.616E-04 0.153697 0.525E-03 0.002904 0.774E-05 25463.0683
1674 -193.538940 0.615E-04 0.153758 0.524E-03 0.002905 0.774E-05 25477.6574
1677 -193.538941 0.615E-04 0.153771 0.524E-03 0.002905 0.773E-05 25487.2903
1689 -193.538933 0.612E-04 0.153711 0.522E-03 0.002904 0.769E-05 25523.6740
1694 -193.538926 0.612E-04 0.153646 0.522E-03 0.002904 0.769E-05 25534.8092
1697 -193.538939 0.610E-04 0.153748 0.520E-03 0.002905 0.766E-05 25557.7628
1726 -193.538936 0.605E-04 0.153749 0.516E-03 0.002905 0.760E-05 25605.4249
1763 -193.538933 0.599E-04 0.153746 0.511E-03 0.002904 0.752E-05 25620.8379
1772 -193.538929 0.599E-04 0.153717 0.511E-03 0.002903 0.752E-05 25633.4204
1781 -193.538926 0.598E-04 0.153692 0.510E-03 0.002903 0.750E-05 25666.1619
1810 -193.538929 0.594E-04 0.153703 0.507E-03 0.002903 0.745E-05 25688.7323
1819 -193.538924 0.592E-04 0.153668 0.505E-03 0.002903 0.743E-05 25704.3726
1833 -193.538923 0.590E-04 0.153648 0.504E-03 0.002903 0.741E-05 25725.1462
1855 -193.538931 0.586E-04 0.153702 0.500E-03 0.002904 0.735E-05 25752.9261
1865 -193.538922 0.584E-04 0.153632 0.498E-03 0.002903 0.733E-05 25767.7684
1871 -193.538923 0.582E-04 0.153635 0.497E-03 0.002903 0.731E-05 25787.2823
1893 -193.538917 0.579E-04 0.153593 0.495E-03 0.002902 0.727E-05 25796.1699
1920 -193.538907 0.573E-04 0.153522 0.490E-03 0.002901 0.717E-05 25827.2694
1937 -193.538907 0.570E-04 0.153520 0.488E-03 0.002901 0.714E-05 25852.8573
1950 -193.538908 0.568E-04 0.153533 0.486E-03 0.002901 0.711E-05 25868.3210
1960 -193.538910 0.567E-04 0.153553 0.486E-03 0.002901 0.710E-05 25891.5663
1990 -193.538918 0.564E-04 0.153604 0.482E-03 0.002902 0.706E-05 25912.7212
2002 -193.538917 0.562E-04 0.153597 0.480E-03 0.002902 0.703E-05 25933.5527
2003 -193.538915 0.562E-04 0.153582 0.480E-03 0.002902 0.703E-05 25954.9637
2019 -193.538912 0.559E-04 0.153546 0.478E-03 0.002902 0.700E-05 25956.3733
2027 -193.538910 0.558E-04 0.153530 0.478E-03 0.002901 0.699E-05 25965.2519
2052 -193.538904 0.556E-04 0.153482 0.476E-03 0.002901 0.696E-05 26015.6678
2071 -193.538893 0.554E-04 0.153385 0.474E-03 0.002900 0.694E-05 26023.3499
2083 -193.538893 0.553E-04 0.153387 0.473E-03 0.002899 0.692E-05 26048.4716
2095 -193.538889 0.551E-04 0.153355 0.472E-03 0.002899 0.690E-05 26053.0601
2101 -193.538892 0.551E-04 0.153378 0.471E-03 0.002899 0.689E-05 26056.5335
2119 -193.538891 0.547E-04 0.153377 0.468E-03 0.002899 0.686E-05 26096.7180
2135 -193.538884 0.545E-04 0.153328 0.465E-03 0.002898 0.683E-05 26111.4422
2150 -193.538882 0.543E-04 0.153301 0.464E-03 0.002898 0.680E-05 26132.6678
2153 -193.538883 0.542E-04 0.153305 0.463E-03 0.002898 0.679E-05 26144.8434
2202 -193.538885 0.533E-04 0.153300 0.455E-03 0.002899 0.669E-05 26178.1568
2208 -193.538886 0.532E-04 0.153303 0.454E-03 0.002899 0.667E-05 26182.8638
2231 -193.538895 0.529E-04 0.153368 0.451E-03 0.002900 0.664E-05 26219.6499
2269 -193.538896 0.524E-04 0.153366 0.447E-03 0.002900 0.657E-05 26286.5350
2298 -193.538893 0.520E-04 0.153342 0.444E-03 0.002900 0.653E-05 26296.4280
2306 -193.538893 0.519E-04 0.153340 0.443E-03 0.002900 0.652E-05 26306.2452
2308 -193.538891 0.519E-04 0.153319 0.443E-03 0.002900 0.652E-05 26326.5753
2336 -193.538898 0.516E-04 0.153375 0.440E-03 0.002901 0.648E-05 26349.9599
2340 -193.538901 0.516E-04 0.153405 0.440E-03 0.002901 0.647E-05 26361.5883
2372 -193.538909 0.512E-04 0.153474 0.437E-03 0.002902 0.643E-05 26401.9775
2373 -193.538910 0.512E-04 0.153478 0.437E-03 0.002902 0.643E-05 26408.2634
2419 -193.538917 0.507E-04 0.153526 0.432E-03 0.002903 0.637E-05 26441.7396
2423 -193.538919 0.506E-04 0.153551 0.431E-03 0.002904 0.636E-05 26454.4687
2426 -193.538918 0.506E-04 0.153542 0.431E-03 0.002903 0.636E-05 26460.7432
2443 -193.538920 0.504E-04 0.153548 0.430E-03 0.002904 0.633E-05 26471.4464
2459 -193.538936 0.500E-04 0.153672 0.426E-03 0.002906 0.627E-05 26503.8009
2478 -193.538930 0.498E-04 0.153614 0.425E-03 0.002905 0.625E-05 26529.5254
2489 -193.538938 0.497E-04 0.153684 0.425E-03 0.002906 0.624E-05 26548.9579
2510 -193.538947 0.495E-04 0.153768 0.423E-03 0.002907 0.621E-05 26552.5521
2523 -193.538948 0.494E-04 0.153785 0.422E-03 0.002907 0.619E-05 26572.4736
2529 -193.538951 0.493E-04 0.153812 0.422E-03 0.002908 0.618E-05 26576.7623
2557 -193.538957 0.490E-04 0.153868 0.419E-03 0.002908 0.615E-05 26607.4632
2568 -193.538959 0.489E-04 0.153883 0.418E-03 0.002908 0.614E-05 26629.6458
2573 -193.538958 0.489E-04 0.153877 0.418E-03 0.002909 0.614E-05 26637.1327
2582 -193.538957 0.488E-04 0.153862 0.417E-03 0.002909 0.612E-05 26648.7762
2611 -193.538960 0.485E-04 0.153878 0.414E-03 0.002909 0.608E-05 26669.9372
2632 -193.538961 0.483E-04 0.153886 0.413E-03 0.002909 0.605E-05 26694.0677
2649 -193.538965 0.481E-04 0.153928 0.412E-03 0.002910 0.603E-05 26736.7633
2673 -193.538963 0.479E-04 0.153904 0.410E-03 0.002909 0.600E-05 26751.1402
2700 -193.538957 0.477E-04 0.153854 0.408E-03 0.002908 0.597E-05 26770.6083
2714 -193.538956 0.475E-04 0.153855 0.407E-03 0.002908 0.596E-05 26794.3845
2720 -193.538957 0.475E-04 0.153855 0.406E-03 0.002908 0.595E-05 26800.9291
2726 -193.538954 0.475E-04 0.153827 0.406E-03 0.002908 0.595E-05 26819.1598
2754 -193.538944 0.472E-04 0.153745 0.403E-03 0.002907 0.591E-05 26839.3398
2775 -193.538942 0.470E-04 0.153737 0.402E-03 0.002907 0.589E-05 26871.1797
2799 -193.538952 0.467E-04 0.153824 0.400E-03 0.002908 0.586E-05 26895.5836
2811 -193.538950 0.467E-04 0.153815 0.399E-03 0.002907 0.585E-05 26905.4752
2825 -193.538952 0.465E-04 0.153822 0.398E-03 0.002908 0.583E-05 26939.8474
2862 -193.538948 0.456E-04 0.153792 0.392E-03 0.002907 0.570E-05 26964.2082
2867 -193.538949 0.456E-04 0.153798 0.391E-03 0.002907 0.570E-05 26967.3948
2881 -193.538947 0.454E-04 0.153786 0.390E-03 0.002907 0.568E-05 26982.4239
2882 -193.538949 0.454E-04 0.153800 0.390E-03 0.002907 0.568E-05 26986.6590
2899 -193.538953 0.453E-04 0.153828 0.389E-03 0.002908 0.566E-05 27001.7810
2928 -193.538954 0.451E-04 0.153831 0.386E-03 0.002908 0.564E-05 27055.2018
2948 -193.538954 0.450E-04 0.153827 0.385E-03 0.002908 0.563E-05 27069.3091
2956 -193.538951 0.450E-04 0.153803 0.385E-03 0.002908 0.562E-05 27071.7217
2982 -193.538951 0.447E-04 0.153806 0.383E-03 0.002908 0.559E-05 27101.6279
3009 -193.538949 0.444E-04 0.153796 0.381E-03 0.002907 0.556E-05 27150.1510
3012 -193.538953 0.444E-04 0.153826 0.381E-03 0.002908 0.556E-05 27156.0174
3029 -193.538955 0.443E-04 0.153845 0.379E-03 0.002908 0.554E-05 27158.1159
3043 -193.538959 0.441E-04 0.153877 0.378E-03 0.002909 0.552E-05 27177.0043
3089 -193.538961 0.439E-04 0.153894 0.376E-03 0.002909 0.549E-05 27219.8165
3096 -193.538960 0.439E-04 0.153888 0.376E-03 0.002909 0.549E-05 27229.8199
3102 -193.538961 0.438E-04 0.153897 0.375E-03 0.002909 0.548E-05 27238.9567
3128 -193.538960 0.436E-04 0.153872 0.373E-03 0.002909 0.545E-05 27274.4670
3168 -193.538958 0.434E-04 0.153840 0.372E-03 0.002909 0.543E-05 27317.7111
3175 -193.538955 0.433E-04 0.153816 0.371E-03 0.002909 0.542E-05 27320.3360
3178 -193.538956 0.433E-04 0.153816 0.371E-03 0.002909 0.542E-05 27330.8460
3196 -193.538955 0.432E-04 0.153813 0.370E-03 0.002909 0.540E-05 27348.4099
3234 -193.538955 0.430E-04 0.153806 0.368E-03 0.002909 0.538E-05 27386.2379
3243 -193.538954 0.429E-04 0.153793 0.368E-03 0.002909 0.536E-05 27399.7713
3251 -193.538958 0.429E-04 0.153826 0.367E-03 0.002909 0.536E-05 27408.2998
3276 -193.538960 0.427E-04 0.153852 0.366E-03 0.002909 0.534E-05 27430.0735
3283 -193.538961 0.426E-04 0.153852 0.365E-03 0.002910 0.533E-05 27443.0734
3318 -193.538955 0.418E-04 0.153812 0.359E-03 0.002909 0.521E-05 27484.9622
3322 -193.538956 0.418E-04 0.153817 0.359E-03 0.002909 0.521E-05 27490.7190
3334 -193.538955 0.417E-04 0.153811 0.359E-03 0.002909 0.520E-05 27503.9932
3350 -193.538953 0.416E-04 0.153792 0.357E-03 0.002908 0.518E-05 27525.9773
3384 -193.538954 0.413E-04 0.153793 0.355E-03 0.002909 0.515E-05 27551.3135
3397 -193.538954 0.412E-04 0.153800 0.354E-03 0.002909 0.513E-05 27586.2428
3398 -193.538955 0.412E-04 0.153802 0.354E-03 0.002909 0.513E-05 27666.9391
3540 -193.538952 0.403E-04 0.153791 0.347E-03 0.002908 0.503E-05 27673.5675
3545 -193.538952 0.403E-04 0.153793 0.347E-03 0.002908 0.502E-05 27674.9719
3552 -193.538952 0.403E-04 0.153793 0.347E-03 0.002908 0.502E-05 27677.8821
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.907735843573779E-003
-------
.. >>>>> [ RES MEM : 26.330437 GB ] [ VIRT MEM : 39.606216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234140.817106 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942841
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.330448 GB ] [ VIRT MEM : 39.606216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234141.742330 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942841
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9718778192713236
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.51834262
# PT2 -0.02060491 0.00004026
# rPT2 -0.02054517 0.00004015
#
# E+PT2 -193.53894753 0.00004026
# E+rPT2 -193.53888779 0.00004015
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 1.630924402198510E-003
E = -193.518342622565
Variance = 0.153751881422706 +/- 3.462920924950455E-004
PT norm = 5.392342574033830E-002 +/- 4.652248230549836E-005
PT2 = -2.060490531445108E-002 +/- 4.026238597599479E-005
rPT2 = -2.054516540060359E-002 +/- 4.014565302173979E-005
E+PT2 = -193.538947527879 +/- 4.026238597599479E-005
E+rPT2 = -193.538887787965 +/- 4.014565302173979E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -763.037091747274
Vee = 219.180243809511
Vecp = 0.000000000000000E+000
T = 193.448489338155
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0245 -193.54780943
-0.0292 -193.54769221
-0.0345 -193.54753231
-0.0402 -193.54767181
-0.0467 -193.54762919
-0.0541 -193.54726400
-0.0621 -193.54709893
=========== ===================
* Number of unique alpha determinants 3058283
* Number of unique beta determinants 3057448
.. >>>>> [ RES MEM : 40.945827 GB ] [ VIRT MEM : 52.543041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238031.602523 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) 133.5528692752123
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.5183426224 0.001631 0.736E-03
1 -193.5231317604 0.001335 0.415E-04
2 -193.5232299232 0.001348 0.320E-05
3 -193.5232427165 0.001358 0.806E-06
4 -193.5232463049 0.001359 0.241E-06
====== ================ =========== ===========
.. >>>>> [ RES MEM : 105.989773 GB ] [ VIRT MEM : 155.146263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255514.907604 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 40.364838 GB ] [ VIRT MEM : 52.018803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255519.101937 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.5232463049192
* S^2 of state 1 0.1358702753037431E-02
* Saved determinants 83886080
Wall time: 71:09:00
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