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Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene5668
Slaves : irene5671,irene5674,irene5673,irene5672
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 benzene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/05/2021 17:27:57
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : benzene
Task server running : tcp://10.131.12.49:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000242 s ] [ CPU TIME: 0.023735 s ] <<<<< ..
* mo_num 114
MO map initialized: 21487290
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016537 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040326 s ] [ CPU TIME: 0.840705 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016644 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.159430 s ] [ CPU TIME: 15.970534 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016644 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.227248 s ] [ CPU TIME: 24.583002 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016644 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228546 s ] [ CPU TIME: 24.748828 s ] <<<<< ..
AO map initialized : 26357430
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.232903 s ] [ CPU TIME: 25.297628 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233789 s ] [ CPU TIME: 25.410666 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016960 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.234477 s ] [ CPU TIME: 25.496517 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.239207 s ] [ CPU TIME: 26.046942 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017128 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.266895 s ] [ CPU TIME: 29.542490 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017151 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.347083 s ] [ CPU TIME: 39.680971 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017151 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.355081 s ] [ CPU TIME: 40.697558 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017349 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.388646 s ] [ CPU TIME: 44.951332 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.556307 s ] [ CPU TIME: 61.827490 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020050 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.558843 s ] [ CPU TIME: 62.155304 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.020092 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.613202 s ] [ CPU TIME: 69.058028 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.020107 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.668474 s ] [ CPU TIME: 76.079686 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020123 GB ] [ VIRT MEM : 8.765987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.717843 s ] [ CPU TIME: 82.351010 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0805 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 162.047611236572 MB
Number of AO integrals : 13766439
cpu time : 498.560564000000 s
wall time : 4.47134304046631 s ( x 111.501300501427 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.200161 GB ] [ VIRT MEM : 8.999176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.701608 s ] [ CPU TIME: 523.362270 s ] <<<<< ..
Read mo_coef
Buffers : 51.06487 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.533264 GB ] [ VIRT MEM : 14.029991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.014230 s ] [ CPU TIME: 551.570297 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.533264 GB ] [ VIRT MEM : 14.029991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.015159 s ] [ CPU TIME: 551.693632 s ] <<<<< ..
8.333333 % in 3.46195197105408 s 187.874195098877 MB
Molecular integrals provided:
Size of MO map 187.873260498047 MB
Number of MO integrals: 11322548
cpu time : 434.987553000000 s
wall time : 4.20422601699829 s ( x 103.464359727874 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.644390 GB ] [ VIRT MEM : 9.552834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.962268 s ] [ CPU TIME: 965.671272 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.644390 GB ] [ VIRT MEM : 9.552834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.965591 s ] [ CPU TIME: 966.097489 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.644390 GB ] [ VIRT MEM : 9.552834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.967637 s ] [ CPU TIME: 966.358258 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.644390 GB ] [ VIRT MEM : 9.552834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.968337 s ] [ CPU TIME: 966.446449 s ] <<<<< ..
* Dimension of the psi arrays 5242880
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.800568 GB ] [ VIRT MEM : 9.724712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.066169 s ] [ CPU TIME: 978.963177 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.839825 GB ] [ VIRT MEM : 9.767685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.120352 s ] [ CPU TIME: 982.244054 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.839825 GB ] [ VIRT MEM : 9.767685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.121013 s ] [ CPU TIME: 982.244367 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.171333 GB ] [ VIRT MEM : 11.900505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.392730 s ] [ CPU TIME: 1015.972458 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.171333 GB ] [ VIRT MEM : 11.900505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.393607 s ] [ CPU TIME: 1016.075546 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.171333 GB ] [ VIRT MEM : 11.900505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.613540 s ] [ CPU TIME: 1025.983554 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 2.177116 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.637346 s ] [ CPU TIME: 1028.986876 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.177284 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.695430 s ] [ CPU TIME: 1036.416210 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.177284 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.696282 s ] [ CPU TIME: 1036.523190 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.180340 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.816785 s ] [ CPU TIME: 1051.884069 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.180340 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.818038 s ] [ CPU TIME: 1052.043725 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.180340 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.818307 s ] [ CPU TIME: 1052.077501 s ] <<<<< ..
* Nuclear repulsion energy 203.8798184649945
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.180340 GB ] [ VIRT MEM : 11.960613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.819045 s ] [ CPU TIME: 1052.173100 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.473263 GB ] [ VIRT MEM : 12.282898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.925796 s ] [ CPU TIME: 1065.819594 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.283031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.148524 s ] [ CPU TIME: 1094.103204 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.149602 s ] [ CPU TIME: 1094.238493 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.150332 s ] [ CPU TIME: 1094.332425 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.151158 s ] [ CPU TIME: 1094.439888 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.151882 s ] [ CPU TIME: 1094.530774 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.152600 s ] [ CPU TIME: 1094.622650 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.153407 s ] [ CPU TIME: 1094.725935 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.154175 s ] [ CPU TIME: 1094.824499 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.155023 s ] [ CPU TIME: 1094.931231 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.473629 GB ] [ VIRT MEM : 12.454910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.155796 s ] [ CPU TIME: 1095.029762 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.515614 GB ] [ VIRT MEM : 12.513618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.168208 s ] [ CPU TIME: 1096.479451 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.515614 GB ] [ VIRT MEM : 12.513618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.168647 s ] [ CPU TIME: 1096.535858 s ] <<<<< ..
* Energy of state 1 -230.7222449404216
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.515747 GB ] [ VIRT MEM : 12.513809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.293944 s ] [ CPU TIME: 1112.491158 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.515747 GB ] [ VIRT MEM : 12.513809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.294699 s ] [ CPU TIME: 1112.591027 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.515747 GB ] [ VIRT MEM : 12.513809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.295482 s ] [ CPU TIME: 1112.690638 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.515747 GB ] [ VIRT MEM : 12.513809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.296149 s ] [ CPU TIME: 1112.777124 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.516659 GB ] [ VIRT MEM : 13.072426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.296928 s ] [ CPU TIME: 1112.871043 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.516884 GB ] [ VIRT MEM : 13.330345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.297973 s ] [ CPU TIME: 1113.004641 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7222449404216
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 108
Starting slaves
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.520161 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.047448 s ] [ CPU TIME: 1160.967854 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.520336 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.238497 s ] [ CPU TIME: 1161.158168 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.520336 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.307914 s ] [ CPU TIME: 1161.158557 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.520336 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.308678 s ] [ CPU TIME: 1161.158877 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.520336 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.309378 s ] [ CPU TIME: 1161.159106 s ] <<<<< ..
Overlap of perturbed states:
0.503241046449736
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.6669031038318339E-12
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.72224494
# PT2 -0.96096449 0.00000000
# rPT2 -0.63926174 0.00000000
#
# E+PT2 -231.68320943 0.00000000
# E+rPT2 -231.36150668 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.722244940422
Variance = 2.42132305719074 +/- 0.000000000000000E+000
PT norm = 0.709394845237641 +/- 0.000000000000000E+000
PT2 = -0.960964493505775 +/- 0.000000000000000E+000
rPT2 = -0.639261744332569 +/- 0.000000000000000E+000
E+PT2 = -231.683209433927 +/- 0.000000000000000E+000
E+rPT2 = -231.361506684754 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.519295 GB ] [ VIRT MEM : 13.545197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.793859 s ] [ CPU TIME: 1161.652050 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 = 203.879818464995
Ven = -944.698731593574
Vee = 279.548304597379
Vecp = 0.000000000000000E+000
T = 230.548363590779
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.534649 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.821609 s ] [ CPU TIME: 1240.269827 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.534653 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.984444 s ] [ CPU TIME: 1260.941825 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.534653 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.346706 s ] [ CPU TIME: 1294.566789 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.534653 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.746748 s ] [ CPU TIME: 1351.216382 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.535736 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.947831 s ] [ CPU TIME: 1376.892831 s ] <<<<< ..
* Energy of state 1 -230.7431712948918
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.535965 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.100287 s ] [ CPU TIME: 1517.579068 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 2.535965 GB ] [ VIRT MEM : 13.568680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.101358 s ] [ CPU TIME: 1517.666741 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7431712948918
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.424397294786258
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3185858922966552E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.74317129
# PT2 -0.90580971 0.00000000
# rPT2 -0.63592491 0.00000000
#
# E+PT2 -231.64898101 0.00000000
# E+rPT2 -231.37909620 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.743171294892
Variance = 2.38753686026065 +/- 0.000000000000000E+000
PT norm = 0.651457822722437 +/- 0.000000000000000E+000
PT2 = -0.905809714788771 +/- 0.000000000000000E+000
rPT2 = -0.635924905294555 +/- 0.000000000000000E+000
E+PT2 = -231.648981009681 +/- 0.000000000000000E+000
E+rPT2 = -231.379096200186 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.653365114145
Vee = 279.474236009075
Vecp = 0.000000000000000E+000
T = 230.556139345184
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6393 -234.73125398
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.758492 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.464489 s ] [ CPU TIME: 1684.426152 s ] <<<<< ..
* Energy of state 1 -230.7520953090435
* S^2 of state 1 0.8832244096942238E-02
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.758533 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.863997 s ] [ CPU TIME: 1767.085595 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 7
* Number of unique alpha determinants 7
.. >>>>> [ RES MEM : 2.758533 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.864892 s ] [ CPU TIME: 1767.203892 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7520953090435
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.397570688137123
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4494351398172880E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.75209531
# PT2 -0.88651383 0.00000000
# rPT2 -0.63432486 0.00000000
#
# E+PT2 -231.63860914 0.00000000
# E+rPT2 -231.38642017 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 8.832244096942238E-003
E = -230.752095309044
Variance = 2.37636981033403 +/- 0.000000000000000E+000
PT norm = 0.630532067493100 +/- 0.000000000000000E+000
PT2 = -0.886513829465365 +/- 0.000000000000000E+000
rPT2 = -0.634324858835609 +/- 0.000000000000000E+000
E+PT2 = -231.638609138509 +/- 0.000000000000000E+000
E+rPT2 = -231.386420167879 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.642955587531
Vee = 279.452831324354
Vecp = 0.000000000000000E+000
T = 230.558210489139
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6359 -234.28994509
-0.6393 -234.60951974
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.759155 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.211457 s ] [ CPU TIME: 1869.848402 s ] <<<<< ..
* Energy of state 1 -230.7610934985704
* S^2 of state 1 0.2290443705582350E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.759270 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.308344 s ] [ CPU TIME: 1882.188701 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 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 2.759270 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.309060 s ] [ CPU TIME: 1882.285834 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7610934985704
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.381972294041316
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5823878224503967E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.76109350
# PT2 -0.86816597 0.00000000
# rPT2 -0.62820794 0.00000000
#
# E+PT2 -231.62925947 0.00000000
# E+rPT2 -231.38930144 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.290443705582350E-002
E = -230.761093498570
Variance = 2.35948606054079 +/- 0.000000000000000E+000
PT norm = 0.618039071613855 +/- 0.000000000000000E+000
PT2 = -0.868165968156446 +/- 0.000000000000000E+000
rPT2 = -0.628207940130014 +/- 0.000000000000000E+000
E+PT2 = -231.629259466727 +/- 0.000000000000000E+000
E+rPT2 = -231.389301438700 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.622269202917
Vee = 279.417091466479
Vecp = 0.000000000000000E+000
T = 230.564265772874
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6343 -231.68520814
-0.6359 -232.07223705
-0.6393 -232.85161707
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.762173 GB ] [ VIRT MEM : 13.805019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.732708 s ] [ CPU TIME: 2016.203122 s ] <<<<< ..
* Energy of state 1 -230.7728162011968
* S^2 of state 1 0.2878456540941364E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.762287 GB ] [ VIRT MEM : 13.805058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.073226 s ] [ CPU TIME: 2101.449520 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 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 2.762287 GB ] [ VIRT MEM : 13.805058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.073674 s ] [ CPU TIME: 2101.509782 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7728162011968
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.356528579903691
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7523518909797629E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.77281620
# PT2 -0.84322409 0.00000000
# rPT2 -0.62160437 0.00000000
#
# E+PT2 -231.61604030 0.00000000
# E+rPT2 -231.39442057 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.878456540941364E-002
E = -230.772816201197
Variance = 2.33704231207725 +/- 0.000000000000000E+000
PT norm = 0.597100142274050 +/- 0.000000000000000E+000
PT2 = -0.843224094856512 +/- 0.000000000000000E+000
rPT2 = -0.621604371148876 +/- 0.000000000000000E+000
E+PT2 = -231.616040296053 +/- 0.000000000000000E+000
E+rPT2 = -231.394420572346 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.631871505871
Vee = 279.393700505341
Vecp = 0.000000000000000E+000
T = 230.585536334339
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6282 -231.87629270
-0.6343 -231.78626523
-0.6359 -231.95939042
-0.6393 -232.37121328
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.764523 GB ] [ VIRT MEM : 13.963158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.738575 s ] [ CPU TIME: 2256.647917 s ] <<<<< ..
* Energy of state 1 -230.7846683302457
* S^2 of state 1 0.1111289483743602E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.764732 GB ] [ VIRT MEM : 13.963341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.148929 s ] [ CPU TIME: 2392.125805 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 33
* Number of unique alpha determinants 32
.. >>>>> [ RES MEM : 2.764732 GB ] [ VIRT MEM : 13.963341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.149705 s ] [ CPU TIME: 2392.205573 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7846683302457
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.340323313421086
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9241932229182219E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.78466833
# PT2 -0.82163585 0.00000000
# rPT2 -0.61301318 0.00000000
#
# E+PT2 -231.60630418 0.00000000
# E+rPT2 -231.39768151 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.111289483743602E-002
E = -230.784668330246
Variance = 2.31179680259685 +/- 0.000000000000000E+000
PT norm = 0.583372362579070 +/- 0.000000000000000E+000
PT2 = -0.821635853535215 +/- 0.000000000000000E+000
rPT2 = -0.613013177722055 +/- 0.000000000000000E+000
E+PT2 = -231.606304183781 +/- 0.000000000000000E+000
E+rPT2 = -231.397681507968 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.674150924329
Vee = 279.399409382025
Vecp = 0.000000000000000E+000
T = 230.610254747064
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6216 -231.63036123
-0.6282 -231.73102255
-0.6343 -231.73382036
-0.6359 -231.83800404
-0.6393 -232.08834040
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.769974 GB ] [ VIRT MEM : 14.141228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.395387 s ] [ CPU TIME: 2512.614972 s ] <<<<< ..
* Energy of state 1 -230.7985699858885
* S^2 of state 1 0.1739627706011007E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.770012 GB ] [ VIRT MEM : 14.141228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.519776 s ] [ CPU TIME: 2528.354053 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 75
* Number of unique alpha determinants 76
.. >>>>> [ RES MEM : 2.770012 GB ] [ VIRT MEM : 14.141228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.520322 s ] [ CPU TIME: 2528.425966 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7985699858885
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.324223541388961
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1123514740454973
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.79856999
# PT2 -0.79852890 0.00000000
# rPT2 -0.60301669 0.00000000
#
# E+PT2 -231.59709888 0.00000000
# E+rPT2 -231.40158668 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.739627706011007E-002
E = -230.798569985888
Variance = 2.28262751187185 +/- 0.000000000000000E+000
PT norm = 0.569406306067084 +/- 0.000000000000000E+000
PT2 = -0.798528897999913 +/- 0.000000000000000E+000
rPT2 = -0.603016690945054 +/- 0.000000000000000E+000
E+PT2 = -231.597098883888 +/- 0.000000000000000E+000
E+rPT2 = -231.401586676834 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.662160246781
Vee = 279.369731161085
Vecp = 0.000000000000000E+000
T = 230.614040634813
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6130 -231.63715764
-0.6216 -231.63413542
-0.6282 -231.68529367
-0.6343 -231.69865980
-0.6359 -231.76739175
-0.6393 -231.93155479
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.780388 GB ] [ VIRT MEM : 14.354694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.654019 s ] [ CPU TIME: 2761.536978 s ] <<<<< ..
* Energy of state 1 -230.8182269373969
* S^2 of state 1 0.1963619711508371E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.780525 GB ] [ VIRT MEM : 14.354694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.180058 s ] [ CPU TIME: 2908.414090 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 117
* Number of unique alpha determinants 117
.. >>>>> [ RES MEM : 2.780525 GB ] [ VIRT MEM : 14.354694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.180663 s ] [ CPU TIME: 2908.494260 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8182269373969
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.302401235792981
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1402499175371132
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.81822694
# PT2 -0.76630947 0.00000000
# rPT2 -0.58838202 0.00000000
#
# E+PT2 -231.58453641 0.00000000
# E+rPT2 -231.40660896 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.963619711508371E-002
E = -230.818226937397
Variance = 2.24014111070653 +/- 0.000000000000000E+000
PT norm = 0.549910207027458 +/- 0.000000000000000E+000
PT2 = -0.766309470233621 +/- 0.000000000000000E+000
rPT2 = -0.588382020205198 +/- 0.000000000000000E+000
E+PT2 = -231.584536407630 +/- 0.000000000000000E+000
E+rPT2 = -231.406608957602 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.697256187024
Vee = 279.363039045295
Vecp = 0.000000000000000E+000
T = 230.636171739337
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6030 -231.60852807
-0.6130 -231.61910497
-0.6216 -231.62308028
-0.6282 -231.65250703
-0.6343 -231.66646487
-0.6359 -231.71186428
-0.6393 -231.81888922
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.794704 GB ] [ VIRT MEM : 14.897305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.609354 s ] [ CPU TIME: 3190.398426 s ] <<<<< ..
* Energy of state 1 -230.8451923814459
* S^2 of state 1 0.2905403076567345E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.794827 GB ] [ VIRT MEM : 14.897305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.282157 s ] [ CPU TIME: 3340.644584 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 203
* Number of unique alpha determinants 203
.. >>>>> [ RES MEM : 2.794827 GB ] [ VIRT MEM : 14.897305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.283504 s ] [ CPU TIME: 3340.779622 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8451923814459
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.275749649739027
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1780471052564269
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.84519238
# PT2 -0.72409736 0.00000000
# rPT2 -0.56758578 0.00000000
#
# E+PT2 -231.56928974 0.00000000
# E+rPT2 -231.41277816 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.905403076567345E-002
E = -230.845192381446
Variance = 2.17959650127650 +/- 0.000000000000000E+000
PT norm = 0.525118700618276 +/- 0.000000000000000E+000
PT2 = -0.724097359581580 +/- 0.000000000000000E+000
rPT2 = -0.567585779647053 +/- 0.000000000000000E+000
E+PT2 = -231.569289741027 +/- 0.000000000000000E+000
E+rPT2 = -231.412778161093 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.906789202053
Vee = 279.461208441408
Vecp = 0.000000000000000E+000
T = 230.720569914205
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5884 -231.58115245
-0.6030 -231.59143434
-0.6130 -231.60050609
-0.6216 -231.60633241
-0.6282 -231.62488838
-0.6343 -231.63673996
-0.6359 -231.66664000
=========== ===================
* Number of unique alpha determinants 349
* Number of unique beta determinants 348
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.806385 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.236834 s ] [ CPU TIME: 3610.866378 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.237749 s ] [ CPU TIME: 3610.986621 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.238542 s ] [ CPU TIME: 3611.087949 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.241804 s ] [ CPU TIME: 3611.502586 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.243009 s ] [ CPU TIME: 3611.656146 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.806408 GB ] [ VIRT MEM : 14.912930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.243284 s ] [ CPU TIME: 3611.691255 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) 0.3768347203731537E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -230.8451923814 0.029054 0.181E-01
1 -230.8803536830 0.038345 0.152E-03
2 -230.8805096755 0.039220 0.222E-05
3 -230.8805126986 0.039313 0.669E-07
4 -230.8805127771 0.039317 0.195E-08
5 -230.8805127795 0.039317 0.574E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.807545 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.274814 s ] [ CPU TIME: 3615.705760 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.807545 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.275090 s ] [ CPU TIME: 3615.743090 s ] <<<<< ..
* Energy of state 1 -230.8805127794844
* S^2 of state 1 0.3931680478222870E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.807663 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.149291 s ] [ CPU TIME: 3691.832263 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 52
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.807663 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.201253 s ] [ CPU TIME: 3698.468661 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8805127794844
.. >>>>> [ RES MEM : 2.807735 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.247915 s ] [ CPU TIME: 3704.441978 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 52
.. >>>>> [ RES MEM : 2.807735 GB ] [ VIRT MEM : 14.913986 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.295812 s ] [ CPU TIME: 3710.570243 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) 0.3701548129320145E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.553890 0.506E-03 2.099403 0.185E-02 0.246570 0.156E-03 1.9028
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.246534046239954
-------
.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 14.942204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.004609 s ] [ CPU TIME: 4023.821586 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 52
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.823784 GB ] [ VIRT MEM : 14.942204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.052700 s ] [ CPU TIME: 4029.972611 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2265634593617933
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.88051278
# PT2 -0.67349075 0.00008932
# rPT2 -0.54029070 0.00007166
#
# E+PT2 -231.55400353 0.00008932
# E+rPT2 -231.42080348 0.00007166
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.931680478222870E-002
E = -230.880512779484
Variance = 2.10097831466901 +/- 5.918064262929696E-004
PT norm = 0.496521949404005 +/- 3.458178812076092E-005
PT2 = -0.673490751787978 +/- 8.932313346995575E-005
rPT2 = -0.540290699495530 +/- 7.165719519606395E-005
E+PT2 = -231.554003531272 +/- 8.932313346995575E-005
E+rPT2 = -231.420803478980 +/- 7.165719519606395E-005
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.908665887374
Vee = 279.405268242344
Vecp = 0.000000000000000E+000
T = 230.743066400551
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5676 -231.57966012
-0.5884 -231.58025209
-0.6030 -231.58528713
-0.6130 -231.59106926
-0.6216 -231.59565057
-0.6282 -231.60744880
-0.6343 -231.61623218
=========== ===================
* Number of unique alpha determinants 627
* Number of unique beta determinants 627
.. >>>>> [ RES MEM : 2.825741 GB ] [ VIRT MEM : 14.942204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.355738 s ] [ CPU TIME: 4068.627848 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) 0.7020458579063416E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -230.8805127795 0.039317 0.238E-01
1 -230.9263302582 0.048269 0.105E-02
2 -230.9267833437 0.046890 0.435E-04
3 -230.9268219316 0.047551 0.134E-05
4 -230.9268235987 0.047541 0.395E-07
5 -230.9268236526 0.047538 0.103E-08
6 -230.9268236541 0.047538 0.165E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.828403 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.582303 s ] [ CPU TIME: 4095.350351 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.828403 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.582619 s ] [ CPU TIME: 4095.396733 s ] <<<<< ..
* Energy of state 1 -230.9268236540915
* S^2 of state 1 0.4753786343119605E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.828735 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.708812 s ] [ CPU TIME: 4110.694245 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 70
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.828735 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.755706 s ] [ CPU TIME: 4116.694250 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9268236540915
.. >>>>> [ RES MEM : 2.828789 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.795079 s ] [ CPU TIME: 4121.735767 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 70
.. >>>>> [ RES MEM : 2.828789 GB ] [ VIRT MEM : 14.943428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.841410 s ] [ CPU TIME: 4127.664086 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) 0.6156965047121048E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.538408 0.692E-03 2.000239 0.241E-02 0.211789 0.223E-03 3.0689
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.211628278219666
-------
.. >>>>> [ RES MEM : 2.878845 GB ] [ VIRT MEM : 15.002079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.661862 s ] [ CPU TIME: 4582.062649 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 70
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.878845 GB ] [ VIRT MEM : 15.002079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.708159 s ] [ CPU TIME: 4587.988081 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2885303241005052
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.92682365
# PT2 -0.61121609 0.00016432
# rPT2 -0.50445842 0.00013562
#
# E+PT2 -231.53803974 0.00016432
# E+rPT2 -231.43128207 0.00013562
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.753786343119605E-002
E = -230.926823654092
Variance = 1.99974526457182 +/- 5.589093516140861E-004
PT norm = 0.460030736168428 +/- 6.130967893003321E-005
PT2 = -0.611216085566985 +/- 1.643238167166964E-004
rPT2 = -0.504458418934469 +/- 1.356223023765585E-004
E+PT2 = -231.538039739659 +/- 1.643238167166964E-004
E+rPT2 = -231.431282073026 +/- 1.356223023765585E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.968296669021
Vee = 279.364477016204
Vecp = 0.000000000000000E+000
T = 230.797177533730
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5403 -231.57880310
-0.5676 -231.57913853
-0.5884 -231.57956124
-0.6030 -231.58229681
-0.6130 -231.58589309
-0.6216 -231.58909808
-0.6282 -231.59663400
=========== ===================
* Number of unique alpha determinants 1063
* Number of unique beta determinants 1063
.. >>>>> [ RES MEM : 2.884319 GB ] [ VIRT MEM : 15.002079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.187590 s ] [ CPU TIME: 4649.038434 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) 0.1289480924606323E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -230.9268236541 0.047538 0.268E-01
1 -230.9847629484 0.048558 0.110E-02
2 -230.9853653657 0.047322 0.398E-04
3 -230.9854097269 0.047827 0.134E-05
4 -230.9854116127 0.047859 0.277E-07
5 -230.9854116573 0.047859 0.576E-09
6 -230.9854116583 0.047860 0.126E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.889389 GB ] [ VIRT MEM : 15.002079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.233520 s ] [ CPU TIME: 4654.911173 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.887608 GB ] [ VIRT MEM : 14.998169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.234022 s ] [ CPU TIME: 4654.979717 s ] <<<<< ..
* Energy of state 1 -230.9854116582768
* S^2 of state 1 0.4786004939838213E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.887905 GB ] [ VIRT MEM : 14.998409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.105942 s ] [ CPU TIME: 4733.210174 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.887905 GB ] [ VIRT MEM : 14.998409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.150962 s ] [ CPU TIME: 4738.970925 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9854116582768
.. >>>>> [ RES MEM : 2.888557 GB ] [ VIRT MEM : 14.998409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.190610 s ] [ CPU TIME: 4744.045182 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 89
.. >>>>> [ RES MEM : 2.888557 GB ] [ VIRT MEM : 14.998409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.234867 s ] [ CPU TIME: 4749.709788 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) 0.1106774821877479
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.523677 0.542E-03 1.866824 0.261E-02 0.174530 0.161E-03 5.7494
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.174457914626652
-------
.. >>>>> [ RES MEM : 2.994644 GB ] [ VIRT MEM : 15.108032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.727195 s ] [ CPU TIME: 5569.291775 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 89
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.994644 GB ] [ VIRT MEM : 15.108032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.794790 s ] [ CPU TIME: 5577.943568 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3647385722303289
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.98541166
# PT2 -0.53831839 0.00017074
# rPT2 -0.45835477 0.00014538
#
# E+PT2 -231.52373005 0.00017074
# E+rPT2 -231.44376643 0.00014538
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.786004939838213E-002
E = -230.985411658277
Variance = 1.86840596247748 +/- 8.271385447323303E-004
PT norm = 0.417681594790400 +/- 5.053332307578617E-005
PT2 = -0.538318389075794 +/- 1.707386040867953E-004
rPT2 = -0.458354771483591 +/- 1.453765196355046E-004
E+PT2 = -231.523730047353 +/- 1.707386040867953E-004
E+rPT2 = -231.443766429760 +/- 1.453765196355046E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.911788426432
Vee = 279.246234913132
Vecp = 0.000000000000000E+000
T = 230.800323390029
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5045 -231.56788382
-0.5403 -231.57214624
-0.5676 -231.57413351
-0.5884 -231.57536907
-0.6030 -231.57749914
-0.6130 -231.58009401
-0.6216 -231.58250292
=========== ===================
* Number of unique alpha determinants 1841
* Number of unique beta determinants 1842
.. >>>>> [ RES MEM : 2.998463 GB ] [ VIRT MEM : 15.108032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.138326 s ] [ CPU TIME: 5621.738605 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) 0.2415535971522331E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -230.9854116583 0.047860 0.286E-01
1 -231.0525801432 0.048928 0.125E-02
2 -231.0533314382 0.047897 0.170E-04
3 -231.0533590459 0.047842 0.452E-06
4 -231.0533598105 0.047851 0.106E-07
5 -231.0533598277 0.047855 0.296E-09
6 -231.0533598281 0.047855 0.589E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.006634 GB ] [ VIRT MEM : 15.117821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.216000 s ] [ CPU TIME: 5631.676532 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.004211 GB ] [ VIRT MEM : 15.112926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.216751 s ] [ CPU TIME: 5631.775229 s ] <<<<< ..
* Energy of state 1 -231.0533598281451
* S^2 of state 1 0.4785541503976494E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.999805 GB ] [ VIRT MEM : 15.108509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.277504 s ] [ CPU TIME: 5735.536184 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.999805 GB ] [ VIRT MEM : 15.108509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.322175 s ] [ CPU TIME: 5741.251460 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -231.0533598281451
.. >>>>> [ RES MEM : 3.000607 GB ] [ VIRT MEM : 15.108509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.362829 s ] [ CPU TIME: 5746.455123 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.996895 GB ] [ VIRT MEM : 15.104599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.406466 s ] [ CPU TIME: 5752.040171 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10811
* Number of fragmented tasks 571
* Number of threads for PT2 128
* Memory (Gb) 0.2089586585760116
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.514561 0.936E-03 1.716888 0.622E-02 0.138241 0.120E-03 5.2401
14 -231.514636 0.266E-03 1.716919 0.171E-02 0.138256 0.540E-04 6.5817
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.138261830076355
-------
.. >>>>> [ RES MEM : 3.242836 GB ] [ VIRT MEM : 15.347298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.930993 s ] [ CPU TIME: 6688.535360 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.242836 GB ] [ VIRT MEM : 15.347298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.974181 s ] [ CPU TIME: 6694.063782 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4496044710430629
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.05335983
# PT2 -0.46138679 0.00021253
# rPT2 -0.40534329 0.00018672
#
# E+PT2 -231.51474662 0.00021253
# E+rPT2 -231.45870311 0.00018672
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.785541503976494E-002
E = -231.053359828145
Variance = 1.71775792638676 +/- 1.466044319770097E-003
PT norm = 0.371835756855571 +/- 4.831340372610109E-005
PT2 = -0.461386790736550 +/- 2.125335123613343E-004
rPT2 = -0.405343286180122 +/- 1.867175958514549E-004
E+PT2 = -231.514746618882 +/- 2.125335123613343E-004
E+rPT2 = -231.458703114325 +/- 1.867175958514549E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.875439110320
Vee = 279.124221420096
Vecp = 0.000000000000000E+000
T = 230.818039397084
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4584 -231.57291393
-0.5045 -231.57081233
-0.5403 -231.57206306
-0.5676 -231.57314567
-0.5884 -231.57400108
-0.6030 -231.57542056
-0.6130 -231.57718379
=========== ===================
* Number of unique alpha determinants 3056
* Number of unique beta determinants 3056
.. >>>>> [ RES MEM : 3.244736 GB ] [ VIRT MEM : 15.343388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.553473 s ] [ CPU TIME: 6767.816894 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) 0.4487082734704018E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.0533598281 0.047855 0.279E-01
1 -231.1285040076 0.046802 0.995E-03
2 -231.1292365819 0.045954 0.189E-04
3 -231.1292644314 0.045945 0.634E-06
4 -231.1292654640 0.045938 0.191E-07
5 -231.1292654967 0.045941 0.477E-09
6 -231.1292654975 0.045942 0.974E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.260590 GB ] [ VIRT MEM : 15.369774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.696686 s ] [ CPU TIME: 6786.145137 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.253269 GB ] [ VIRT MEM : 15.354134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.698064 s ] [ CPU TIME: 6786.325427 s ] <<<<< ..
* Energy of state 1 -231.1292654975402
* S^2 of state 1 0.4594179804225049E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.254230 GB ] [ VIRT MEM : 15.355087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.604768 s ] [ CPU TIME: 6891.844498 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.254230 GB ] [ VIRT MEM : 15.355087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.652888 s ] [ CPU TIME: 6898.003431 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -231.1292654975402
.. >>>>> [ RES MEM : 3.254593 GB ] [ VIRT MEM : 15.351177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.700484 s ] [ CPU TIME: 6904.096069 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.250854 GB ] [ VIRT MEM : 15.347267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.741816 s ] [ CPU TIME: 6909.386792 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 22098
* Number of fragmented tasks 809
* Number of threads for PT2 128
* Memory (Gb) 0.4054540380835533
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.511879 0.767E-03 1.536475 0.132E-02 0.105640 0.266E-03 7.0756
15 -231.510996 0.381E-03 1.532909 0.171E-02 0.105358 0.109E-03 8.9498
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.105489194483120
-------
.. >>>>> [ RES MEM : 3.648289 GB ] [ VIRT MEM : 15.733356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.831412 s ] [ CPU TIME: 8153.196676 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.648289 GB ] [ VIRT MEM : 15.733356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.874481 s ] [ CPU TIME: 8158.711088 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5406399348821336
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.12926550
# PT2 -0.38231027 0.00040539
# rPT2 -0.34582904 0.00036671
#
# E+PT2 -231.51157576 0.00040539
# E+rPT2 -231.47509454 0.00036671
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.594179804225049E-002
E = -231.129265497540
Variance = 1.53573502250171 +/- 1.909033643538340E-003
PT norm = 0.324791001234826 +/- 1.598630741088366E-004
PT2 = -0.382310266768866 +/- 4.053942034139224E-004
rPT2 = -0.345829039918946 +/- 3.667102360086544E-004
E+PT2 = -231.511575764309 +/- 4.053942034139224E-004
E+rPT2 = -231.475094537459 +/- 3.667102360086544E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.824492699994
Vee = 278.981947739954
Vecp = 0.000000000000000E+000
T = 230.833460997505
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4053 -231.57034283
-0.4584 -231.57141100
-0.5045 -231.57081939
-0.5403 -231.57150426
-0.5676 -231.57222441
-0.5884 -231.57285556
-0.6030 -231.57384762
=========== ===================
* Number of unique alpha determinants 5267
* Number of unique beta determinants 5267
.. >>>>> [ RES MEM : 3.651524 GB ] [ VIRT MEM : 15.733356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.575723 s ] [ CPU TIME: 8247.994295 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) 0.8516274392604828E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.1292654975 0.045942 0.261E-01
1 -231.2079693323 0.039646 0.102E-02
2 -231.2087627076 0.038700 0.159E-04
3 -231.2087894747 0.038585 0.491E-06
4 -231.2087903576 0.038570 0.153E-07
5 -231.2087903849 0.038570 0.313E-09
6 -231.2087903855 0.038570 0.604E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.678574 GB ] [ VIRT MEM : 15.787079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.106567 s ] [ CPU TIME: 8315.778298 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.663982 GB ] [ VIRT MEM : 15.754845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.108565 s ] [ CPU TIME: 8316.038020 s ] <<<<< ..
* Energy of state 1 -231.2087903855417
* S^2 of state 1 0.3857015075383993E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.644394 GB ] [ VIRT MEM : 15.735264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.767294 s ] [ CPU TIME: 8457.978418 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.644394 GB ] [ VIRT MEM : 15.735264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.814518 s ] [ CPU TIME: 8459.116654 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -231.2087903855417
.. >>>>> [ RES MEM : 3.645107 GB ] [ VIRT MEM : 15.735264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.860648 s ] [ CPU TIME: 8465.022389 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.645107 GB ] [ VIRT MEM : 15.735264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.900800 s ] [ CPU TIME: 8470.162302 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 58272
* Number of fragmented tasks 13970
* Number of threads for PT2 128
* Memory (Gb) 0.7984447970986366
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.515329 0.312E-02 1.337930 0.131E-01 0.077418 0.830E-03 8.3239
14 -231.515690 0.608E-03 1.340287 0.322E-02 0.077448 0.162E-03 9.5259
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.744756565046543E-002
-------
.. >>>>> [ RES MEM : 4.194077 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.734422 s ] [ CPU TIME: 9794.353569 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.194077 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.790722 s ] [ CPU TIME: 9801.615296 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6307429906982994
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.20879039
# PT2 -0.30689928 0.00060775
# rPT2 -0.28483918 0.00056406
#
# E+PT2 -231.51568967 0.00060775
# E+rPT2 -231.49362957 0.00056406
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.857015075383993E-002
E = -231.208790385542
Variance = 1.34028657092038 +/- 3.220519981503298E-003
PT norm = 0.278294027335237 +/- 2.906165033237272E-004
PT2 = -0.306899280568509 +/- 6.077477958254408E-004
rPT2 = -0.284839179513326 +/- 5.640625262896554E-004
E+PT2 = -231.515689666110 +/- 6.077477958254408E-004
E+rPT2 = -231.493629565055 +/- 5.640625262896554E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.885704741001
Vee = 278.893985709746
Vecp = 0.000000000000000E+000
T = 230.903110180719
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3458 -231.58019317
-0.4053 -231.57592035
-0.4584 -231.57474564
-0.5045 -231.57363776
-0.5403 -231.57356644
-0.5676 -231.57375097
-0.5884 -231.57400508
=========== ===================
* Number of unique alpha determinants 9529
* Number of unique beta determinants 9529
.. >>>>> [ RES MEM : 4.201622 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.012172 s ] [ CPU TIME: 9878.623753 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) 0.1649067476391792
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.2087903855 0.038570 0.223E-01
1 -231.2846279381 0.028817 0.807E-03
2 -231.2853664280 0.028023 0.127E-04
3 -231.2853902814 0.027887 0.420E-06
4 -231.2853911166 0.027869 0.137E-07
5 -231.2853911444 0.027869 0.371E-09
6 -231.2853911452 0.027869 0.101E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.270107 GB ] [ VIRT MEM : 16.378296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.186252 s ] [ CPU TIME: 10028.528399 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.240788 GB ] [ VIRT MEM : 16.313835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.190493 s ] [ CPU TIME: 10029.075780 s ] <<<<< ..
* Energy of state 1 -231.2853911451775
* S^2 of state 1 0.2786897350454307E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.199478 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.712950 s ] [ CPU TIME: 10145.301702 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.199604 GB ] [ VIRT MEM : 16.270863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.798122 s ] [ CPU TIME: 10156.202387 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -231.2853911451775
.. >>>>> [ RES MEM : 4.211018 GB ] [ VIRT MEM : 16.280651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.851139 s ] [ CPU TIME: 10162.988452 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.211018 GB ] [ VIRT MEM : 16.280651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.894416 s ] [ CPU TIME: 10168.526141 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 135178
* Number of fragmented tasks 22432
* Number of threads for PT2 128
* Memory (Gb) 1.584426315128803
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.521789 0.527E-03 1.130295 0.310E-02 0.054225 0.610E-04 9.6048
7 -231.522175 0.782E-03 1.128771 0.450E-02 0.054519 0.170E-03 11.6340
8 -231.522005 0.651E-03 1.128365 0.393E-02 0.054448 0.131E-03 12.9583
9 -231.521983 0.572E-03 1.128754 0.347E-02 0.054424 0.117E-03 14.5771
11 -231.521712 0.533E-03 1.127968 0.355E-02 0.054362 0.104E-03 16.3796
12 -231.521435 0.624E-03 1.126826 0.367E-02 0.054288 0.138E-03 17.7199
13 -231.521276 0.596E-03 1.125980 0.348E-02 0.054251 0.132E-03 18.9848
14 -231.521440 0.576E-03 1.126648 0.329E-02 0.054284 0.127E-03 20.1609
15 -231.521695 0.595E-03 1.127779 0.327E-02 0.054348 0.135E-03 21.5843
17 -231.521459 0.506E-03 1.126088 0.302E-02 0.054311 0.109E-03 23.2275
19 -231.520977 0.574E-03 1.123031 0.352E-02 0.054230 0.114E-03 25.3063
20 -231.520901 0.550E-03 1.122454 0.339E-02 0.054224 0.108E-03 26.6737
22 -231.520693 0.519E-03 1.121164 0.321E-02 0.054186 0.101E-03 28.1651
23 -231.520702 0.496E-03 1.121223 0.307E-02 0.054188 0.966E-04 29.2038
24 -231.520794 0.526E-03 1.122208 0.309E-02 0.054179 0.108E-03 30.2613
26 -231.520665 0.500E-03 1.121770 0.292E-02 0.054145 0.103E-03 32.1363
27 -231.520811 0.503E-03 1.122555 0.292E-02 0.054175 0.104E-03 33.5209
28 -231.520989 0.517E-03 1.123273 0.290E-02 0.054214 0.107E-03 34.6246
29 -231.521054 0.503E-03 1.123793 0.285E-02 0.054220 0.104E-03 35.9900
30 -231.521098 0.488E-03 1.123978 0.276E-02 0.054229 0.101E-03 37.1468
31 -231.521036 0.476E-03 1.123721 0.268E-02 0.054210 0.993E-04 38.2532
32 -231.520984 0.464E-03 1.122988 0.270E-02 0.054217 0.963E-04 39.4406
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.421669674956110E-002
-------
.. >>>>> [ RES MEM : 5.337292 GB ] [ VIRT MEM : 17.408428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.033753 s ] [ CPU TIME: 15334.407501 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.337292 GB ] [ VIRT MEM : 17.408428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.077338 s ] [ CPU TIME: 15339.984915 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7159037854760919
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.28539115
# PT2 -0.23559271 0.00046382
# rPT2 -0.22347655 0.00043996
#
# E+PT2 -231.52098385 0.00046382
# E+rPT2 -231.50886769 0.00043996
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.786897350454307E-002
E = -231.285391145177
Variance = 1.12298834118935 +/- 2.695443572363054E-003
PT norm = 0.232844791115372 +/- 2.068437741008321E-004
PT2 = -0.235592705754078 +/- 4.638176821638249E-004
rPT2 = -0.223476545648038 +/- 4.399642726148257E-004
E+PT2 = -231.520983850932 +/- 4.638176821638249E-004
E+rPT2 = -231.508867690826 +/- 4.399642726148257E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -944.950659593740
Vee = 278.817493766931
Vecp = 0.000000000000000E+000
T = 230.967956216636
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2848 -231.56436341
-0.3458 -231.57111288
-0.4053 -231.57180573
-0.4584 -231.57211208
-0.5045 -231.57191779
-0.5403 -231.57210928
-0.5676 -231.57238337
=========== ===================
* Number of unique alpha determinants 19465
* Number of unique beta determinants 19465
.. >>>>> [ RES MEM : 5.353718 GB ] [ VIRT MEM : 17.409489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.335966 s ] [ CPU TIME: 15577.509062 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) 0.3318062499165535
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.2853911452 0.027869 0.168E-01
1 -231.3481098291 0.014003 0.558E-03
2 -231.3486980830 0.013430 0.130E-04
3 -231.3487226788 0.013305 0.481E-06
4 -231.3487236558 0.013284 0.187E-07
5 -231.3487236957 0.013283 0.570E-09
6 -231.3487236970 0.013283 0.155E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.480698 GB ] [ VIRT MEM : 17.624344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.024285 s ] [ CPU TIME: 16258.846257 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.344078 GB ] [ VIRT MEM : 17.409489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.038551 s ] [ CPU TIME: 16260.688239 s ] <<<<< ..
* Energy of state 1 -231.3487236969687
* S^2 of state 1 0.1328331737438938E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.339977 GB ] [ VIRT MEM : 17.409489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.809249 s ] [ CPU TIME: 16385.372237 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.339977 GB ] [ VIRT MEM : 17.409489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.881522 s ] [ CPU TIME: 16394.625805 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -231.3487236969687
.. >>>>> [ RES MEM : 5.363132 GB ] [ VIRT MEM : 17.430981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.952340 s ] [ CPU TIME: 16403.688804 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.363132 GB ] [ VIRT MEM : 17.430981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.995740 s ] [ CPU TIME: 16409.244071 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 288178
* Number of fragmented tasks 33594
* Number of threads for PT2 128
* Memory (Gb) 3.156389351189136
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.530514 0.114E-02 0.950866 0.829E-02 0.037851 0.194E-03 13.2927
24 -231.529437 0.543E-03 0.939286 0.384E-02 0.037881 0.103E-03 14.4629
26 -231.529353 0.505E-03 0.939353 0.355E-02 0.037842 0.988E-04 15.4830
28 -231.529490 0.534E-03 0.940463 0.350E-02 0.037849 0.107E-03 16.6408
29 -231.529490 0.515E-03 0.940846 0.340E-02 0.037832 0.105E-03 18.0395
32 -231.529564 0.483E-03 0.941863 0.326E-02 0.037819 0.954E-04 19.0835
35 -231.529700 0.468E-03 0.943019 0.322E-02 0.037831 0.833E-04 20.6576
39 -231.529756 0.440E-03 0.943425 0.306E-02 0.037835 0.760E-04 22.2034
41 -231.529757 0.419E-03 0.943156 0.292E-02 0.037839 0.723E-04 23.2475
42 -231.529731 0.421E-03 0.943030 0.290E-02 0.037836 0.730E-04 24.5562
47 -231.529849 0.387E-03 0.944185 0.268E-02 0.037845 0.676E-04 25.6574
50 -231.529878 0.391E-03 0.944607 0.270E-02 0.037839 0.668E-04 26.9341
53 -231.529768 0.383E-03 0.943658 0.268E-02 0.037831 0.651E-04 28.0541
56 -231.529678 0.368E-03 0.943087 0.256E-02 0.037818 0.629E-04 29.7688
63 -231.529866 0.337E-03 0.943727 0.226E-02 0.037870 0.615E-04 31.2903
68 -231.529805 0.314E-03 0.943540 0.211E-02 0.037851 0.575E-04 32.3675
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.785118188850164E-002
-------
.. >>>>> [ RES MEM : 6.501484 GB ] [ VIRT MEM : 18.697933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.052817 s ] [ CPU TIME: 20643.577447 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.501617 GB ] [ VIRT MEM : 18.697933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 192.120310 s ] [ CPU TIME: 20652.215394 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7821635405603534
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.34872370
# PT2 -0.18108165 0.00031351
# rPT2 -0.17447747 0.00030208
#
# E+PT2 -231.52980534 0.00031351
# E+rPT2 -231.52320117 0.00030208
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.328331737438938E-002
E = -231.348723696969
Variance = 0.943540484236053 +/- 2.107215788550004E-003
PT norm = 0.194553802040725 +/- 1.478343868026344E-004
PT2 = -0.181081646537781 +/- 3.135130803125540E-004
rPT2 = -0.174477468155193 +/- 3.020790319302593E-004
E+PT2 = -231.529805343506 +/- 3.135130803125540E-004
E+rPT2 = -231.523201165124 +/- 3.020790319302593E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.023650886280
Vee = 278.771323275969
Vecp = 0.000000000000000E+000
T = 231.023785448348
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2235 -231.57424025
-0.2848 -231.56936664
-0.3458 -231.57148741
-0.4053 -231.57181676
-0.4584 -231.57201259
-0.5045 -231.57189709
-0.5403 -231.57203137
=========== ===================
* Number of unique alpha determinants 43694
* Number of unique beta determinants 43694
.. >>>>> [ RES MEM : 4.987080 GB ] [ VIRT MEM : 17.053795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.432475 s ] [ CPU TIME: 20936.734421 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) 0.6884748600423336
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3487236970 0.013283 0.918E-02
1 -231.3859501394 0.003513 0.205E-03
2 -231.3862437871 0.003325 0.446E-05
3 -231.3862537938 0.003315 0.208E-06
4 -231.3862542321 0.003314 0.839E-08
5 -231.3862542514 0.003314 0.322E-09
6 -231.3862542521 0.003314 0.121E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.099800 GB ] [ VIRT MEM : 17.327374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.558417 s ] [ CPU TIME: 22025.773144 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.826538 GB ] [ VIRT MEM : 16.897675 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 203.581506 s ] [ CPU TIME: 22028.727910 s ] <<<<< ..
* Energy of state 1 -231.3862542521494
* S^2 of state 1 0.3314461962988739E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.817307 GB ] [ VIRT MEM : 16.892818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.288384 s ] [ CPU TIME: 22154.833373 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.819984 GB ] [ VIRT MEM : 16.892818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.437472 s ] [ CPU TIME: 22173.919622 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -231.3862542521494
.. >>>>> [ RES MEM : 4.863403 GB ] [ VIRT MEM : 16.931919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.550541 s ] [ CPU TIME: 22188.391108 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.863403 GB ] [ VIRT MEM : 16.931919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.595013 s ] [ CPU TIME: 22194.084194 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 555432
* Number of fragmented tasks 42574
* Number of threads for PT2 128
* Memory (Gb) 6.300315423309803
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.532992 0.751E-03 0.818946 0.477E-02 0.028481 0.218E-03 13.9295
9 -231.533215 0.922E-03 0.817439 0.627E-02 0.028594 0.164E-03 16.1176
10 -231.533152 0.761E-03 0.817682 0.539E-02 0.028555 0.137E-03 18.9536
13 -231.533256 0.624E-03 0.815990 0.468E-02 0.028638 0.116E-03 20.7079
14 -231.533302 0.579E-03 0.815733 0.433E-02 0.028671 0.112E-03 22.1043
15 -231.533690 0.688E-03 0.817199 0.420E-02 0.028765 0.152E-03 23.7714
18 -231.533381 0.607E-03 0.813952 0.407E-02 0.028763 0.133E-03 26.0930
19 -231.533688 0.653E-03 0.815553 0.418E-02 0.028821 0.139E-03 34.1835
26 -231.533461 0.588E-03 0.815480 0.346E-02 0.028748 0.129E-03 35.2492
27 -231.533661 0.601E-03 0.816875 0.362E-02 0.028783 0.129E-03 36.6483
28 -231.533680 0.579E-03 0.816722 0.349E-02 0.028796 0.125E-03 38.0430
29 -231.533616 0.562E-03 0.816117 0.342E-02 0.028791 0.120E-03 41.8869
33 -231.533583 0.513E-03 0.816189 0.314E-02 0.028776 0.109E-03 43.3954
34 -231.533697 0.510E-03 0.817052 0.317E-02 0.028791 0.107E-03 44.9535
35 -231.533680 0.496E-03 0.816952 0.308E-02 0.028791 0.104E-03 46.9617
36 -231.533739 0.487E-03 0.817773 0.303E-02 0.028780 0.100E-03 48.3202
39 -231.533803 0.461E-03 0.818616 0.294E-02 0.028777 0.941E-04 50.0444
40 -231.533835 0.451E-03 0.818702 0.286E-02 0.028786 0.921E-04 52.6943
43 -231.533860 0.434E-03 0.819189 0.285E-02 0.028776 0.879E-04 54.7547
45 -231.533758 0.428E-03 0.818156 0.283E-02 0.028764 0.881E-04 58.3723
49 -231.533905 0.376E-03 0.818947 0.248E-02 0.028786 0.790E-04 60.4046
51 -231.533941 0.363E-03 0.819143 0.243E-02 0.028794 0.760E-04 61.5954
53 -231.533973 0.350E-03 0.819315 0.234E-02 0.028799 0.735E-04 62.8479
55 -231.533936 0.345E-03 0.818831 0.231E-02 0.028801 0.717E-04 64.8274
58 -231.534167 0.340E-03 0.820201 0.230E-02 0.028844 0.688E-04 66.4227
61 -231.534143 0.337E-03 0.819769 0.230E-02 0.028848 0.674E-04 68.2982
63 -231.534219 0.330E-03 0.820263 0.225E-02 0.028863 0.660E-04 69.8853
67 -231.534240 0.318E-03 0.820658 0.214E-02 0.028857 0.645E-04 71.6207
69 -231.534246 0.319E-03 0.820549 0.211E-02 0.028860 0.640E-04 73.2729
71 -231.534281 0.312E-03 0.820757 0.207E-02 0.028868 0.625E-04 75.0287
72 -231.534304 0.309E-03 0.820870 0.204E-02 0.028872 0.617E-04 76.7674
75 -231.534286 0.301E-03 0.820961 0.198E-02 0.028863 0.605E-04 78.2760
76 -231.534246 0.300E-03 0.820617 0.199E-02 0.028860 0.598E-04 79.6717
80 -231.534194 0.299E-03 0.820113 0.199E-02 0.028855 0.585E-04 81.2765
81 -231.534154 0.298E-03 0.819890 0.198E-02 0.028848 0.583E-04 83.8796
84 -231.534205 0.293E-03 0.820431 0.194E-02 0.028851 0.573E-04 84.9790
86 -231.534158 0.290E-03 0.819703 0.197E-02 0.028860 0.555E-04 86.3711
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.885542537610664E-002
-------
.. >>>>> [ RES MEM : 5.376328 GB ] [ VIRT MEM : 17.465683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.999672 s ] [ CPU TIME: 33376.377829 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.376328 GB ] [ VIRT MEM : 17.465683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.070296 s ] [ CPU TIME: 33385.414463 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8220399035448500
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.38625425
# PT2 -0.14789662 0.00028398
# rPT2 -0.14374869 0.00027602
#
# E+PT2 -231.53415087 0.00028398
# E+rPT2 -231.53000294 0.00027602
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.314461962988739E-003
E = -231.386254252149
Variance = 0.819776264095959 +/- 1.926809586141950E-003
PT norm = 0.169868847573964 +/- 1.601229450553129E-004
PT2 = -0.147896621974998 +/- 2.839838487364854E-004
rPT2 = -0.143748692311102 +/- 2.760191973839986E-004
E+PT2 = -231.534150874124 +/- 2.839838487364854E-004
E+rPT2 = -231.530002944460 +/- 2.760191973839986E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.073847432031
Vee = 278.746186822013
Vecp = 0.000000000000000E+000
T = 231.061587892874
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1745 -231.56182155
-0.2235 -231.56901479
-0.2848 -231.56802755
-0.3458 -231.56986769
-0.4053 -231.57044874
-0.4584 -231.57081259
-0.5045 -231.57087780
=========== ===================
* Number of unique alpha determinants 85248
* Number of unique beta determinants 85271
.. >>>>> [ RES MEM : 5.175343 GB ] [ VIRT MEM : 17.120319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.813883 s ] [ CPU TIME: 33839.019548 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) 1.365694165229797
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3862542521 0.003314 0.337E-02
1 -231.3992790924 0.002003 0.176E-03
2 -231.3995631242 0.002263 0.130E-04
3 -231.3995992509 0.002459 0.148E-05
4 -231.3996025864 0.002515 0.759E-07
5 -231.3996027734 0.002515 0.416E-08
6 -231.3996027832 0.002514 0.258E-09
7 -231.3996027838 0.002514 0.185E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.809284 GB ] [ VIRT MEM : 18.059566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 318.562012 s ] [ CPU TIME: 36141.663287 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.233173 GB ] [ VIRT MEM : 17.200180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 318.608579 s ] [ CPU TIME: 36147.622635 s ] <<<<< ..
* Energy of state 1 -231.3996027838066
* S^2 of state 1 0.2513533067343305E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.232628 GB ] [ VIRT MEM : 17.197956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.980353 s ] [ CPU TIME: 36285.273214 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.127155 GB ] [ VIRT MEM : 17.069027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 323.217273 s ] [ CPU TIME: 36315.597933 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -231.3996027838066
.. >>>>> [ RES MEM : 5.239620 GB ] [ VIRT MEM : 17.176464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 323.420252 s ] [ CPU TIME: 36341.582579 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.239620 GB ] [ VIRT MEM : 17.176464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 323.466237 s ] [ CPU TIME: 36347.467345 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 1093040
* Number of fragmented tasks 45830
* Number of threads for PT2 128
* Memory (Gb) 12.58823388516903
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.538075 0.158E-02 0.797046 0.122E-01 0.025787 0.406E-03 21.0703
4 -231.538366 0.111E-02 0.795847 0.829E-02 0.025937 0.318E-03 26.7741
5 -231.537320 0.142E-02 0.787651 0.107E-01 0.025817 0.283E-03 32.8924
6 -231.538275 0.146E-02 0.792482 0.986E-02 0.025994 0.268E-03 38.7826
7 -231.538204 0.122E-02 0.792066 0.827E-02 0.025992 0.224E-03 44.3538
8 -231.537984 0.103E-02 0.790463 0.718E-02 0.025955 0.185E-03 51.0767
9 -231.538349 0.978E-03 0.793071 0.686E-02 0.026006 0.171E-03 54.8457
10 -231.538667 0.931E-03 0.795264 0.651E-02 0.026051 0.159E-03 58.3128
11 -231.538327 0.861E-03 0.793071 0.600E-02 0.025993 0.148E-03 62.6848
12 -231.538429 0.791E-03 0.792989 0.546E-02 0.026034 0.141E-03 69.1024
13 -231.538378 0.728E-03 0.792777 0.502E-02 0.026023 0.130E-03 73.2582
14 -231.538232 0.689E-03 0.791764 0.475E-02 0.026007 0.121E-03 78.7816
15 -231.538104 0.654E-03 0.790129 0.472E-02 0.026016 0.113E-03 83.0080
17 -231.538220 0.599E-03 0.791371 0.442E-02 0.026022 0.101E-03 88.7457
18 -231.537978 0.616E-03 0.790474 0.426E-02 0.025970 0.109E-03 92.7971
19 -231.537858 0.594E-03 0.789546 0.413E-02 0.025949 0.105E-03 97.9427
20 -231.537702 0.612E-03 0.788541 0.426E-02 0.025922 0.104E-03 102.5707
21 -231.537610 0.589E-03 0.788351 0.405E-02 0.025898 0.102E-03 104.7602
22 -231.537631 0.562E-03 0.789172 0.395E-02 0.025880 0.986E-04 109.2239
23 -231.537583 0.539E-03 0.788537 0.383E-02 0.025878 0.941E-04 112.2491
24 -231.537597 0.516E-03 0.788802 0.367E-02 0.025873 0.903E-04 117.8459
25 -231.537569 0.495E-03 0.788526 0.353E-02 0.025870 0.866E-04 121.8942
26 -231.537449 0.491E-03 0.788215 0.341E-02 0.025839 0.886E-04 124.7655
27 -231.537369 0.479E-03 0.787098 0.346E-02 0.025843 0.853E-04 128.0623
28 -231.537280 0.470E-03 0.786424 0.341E-02 0.025832 0.829E-04 134.3393
29 -231.537413 0.473E-03 0.787277 0.340E-02 0.025853 0.827E-04 139.3820
30 -231.537359 0.460E-03 0.786601 0.335E-02 0.025851 0.799E-04 143.7872
31 -231.537380 0.426E-03 0.786937 0.316E-02 0.025849 0.748E-04 148.0880
32 -231.537347 0.414E-03 0.786579 0.308E-02 0.025845 0.725E-04 153.2472
33 -231.537434 0.411E-03 0.787145 0.304E-02 0.025864 0.729E-04 156.2134
34 -231.537502 0.404E-03 0.787568 0.298E-02 0.025875 0.715E-04 160.6558
35 -231.537530 0.393E-03 0.787749 0.289E-02 0.025880 0.696E-04 164.2009
36 -231.537512 0.383E-03 0.787557 0.282E-02 0.025880 0.676E-04 168.6077
37 -231.537427 0.382E-03 0.786847 0.283E-02 0.025869 0.666E-04 173.0642
39 -231.537376 0.368E-03 0.786210 0.273E-02 0.025868 0.653E-04 176.9206
40 -231.537323 0.363E-03 0.785529 0.275E-02 0.025871 0.637E-04 181.6117
41 -231.537282 0.356E-03 0.785193 0.270E-02 0.025870 0.621E-04 186.4142
42 -231.537323 0.356E-03 0.785304 0.260E-02 0.025882 0.645E-04 190.7750
43 -231.537497 0.389E-03 0.786442 0.278E-02 0.025907 0.680E-04 197.0962
45 -231.537358 0.384E-03 0.785440 0.275E-02 0.025892 0.659E-04 200.4602
47 -231.537390 0.383E-03 0.785842 0.276E-02 0.025890 0.649E-04 208.6284
48 -231.537448 0.379E-03 0.786111 0.272E-02 0.025905 0.652E-04 211.7580
49 -231.537470 0.372E-03 0.786141 0.266E-02 0.025912 0.643E-04 213.7230
50 -231.537483 0.365E-03 0.786013 0.261E-02 0.025923 0.640E-04 217.7381
51 -231.537502 0.365E-03 0.785921 0.257E-02 0.025937 0.639E-04 222.8537
52 -231.537478 0.358E-03 0.785817 0.253E-02 0.025932 0.629E-04 224.5441
53 -231.537514 0.353E-03 0.786208 0.251E-02 0.025931 0.617E-04 226.9382
54 -231.537551 0.349E-03 0.786203 0.246E-02 0.025943 0.618E-04 232.2920
55 -231.537470 0.352E-03 0.785491 0.252E-02 0.025936 0.611E-04 233.8787
56 -231.537481 0.346E-03 0.785715 0.248E-02 0.025932 0.602E-04 236.8046
58 -231.537544 0.344E-03 0.786113 0.245E-02 0.025940 0.598E-04 241.6342
59 -231.537513 0.340E-03 0.785822 0.243E-02 0.025940 0.588E-04 245.1821
61 -231.537485 0.332E-03 0.785536 0.239E-02 0.025939 0.570E-04 249.1240
62 -231.537466 0.327E-03 0.785191 0.237E-02 0.025944 0.550E-04 250.8960
63 -231.537448 0.322E-03 0.785244 0.233E-02 0.025935 0.549E-04 256.6545
65 -231.537442 0.322E-03 0.785216 0.236E-02 0.025934 0.536E-04 259.2653
68 -231.537386 0.311E-03 0.784836 0.231E-02 0.025927 0.516E-04 264.0133
69 -231.537339 0.310E-03 0.784686 0.228E-02 0.025914 0.524E-04 267.6417
70 -231.537302 0.308E-03 0.784565 0.225E-02 0.025905 0.524E-04 268.6968
71 -231.537271 0.305E-03 0.784377 0.222E-02 0.025899 0.520E-04 276.7510
74 -231.537319 0.297E-03 0.784608 0.218E-02 0.025908 0.502E-04 282.2465
76 -231.537422 0.298E-03 0.784951 0.216E-02 0.025935 0.506E-04 285.1020
77 -231.537429 0.295E-03 0.785083 0.214E-02 0.025933 0.500E-04 289.2664
78 -231.537430 0.291E-03 0.784984 0.211E-02 0.025937 0.495E-04 293.6628
80 -231.537459 0.287E-03 0.785195 0.206E-02 0.025941 0.505E-04 298.3125
81 -231.537432 0.285E-03 0.784902 0.206E-02 0.025940 0.499E-04 299.6730
82 -231.537394 0.284E-03 0.784656 0.205E-02 0.025935 0.496E-04 303.5110
84 -231.537422 0.278E-03 0.784842 0.201E-02 0.025940 0.491E-04 306.7549
85 -231.537451 0.277E-03 0.784962 0.199E-02 0.025946 0.490E-04 310.0516
86 -231.537474 0.274E-03 0.785022 0.197E-02 0.025954 0.489E-04 314.2038
87 -231.537543 0.280E-03 0.785532 0.201E-02 0.025963 0.493E-04 317.0719
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.595483307073215E-002
-------
.. >>>>> [ RES MEM : 5.339977 GB ] [ VIRT MEM : 17.486969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.405503 s ] [ CPU TIME: 77021.707084 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.290760 GB ] [ VIRT MEM : 17.433479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.485417 s ] [ CPU TIME: 77031.934954 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8344454979963762
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.39960278
# PT2 -0.13787624 0.00028403
# rPT2 -0.13438821 0.00027685
#
# E+PT2 -231.53747902 0.00028403
# E+rPT2 -231.53399100 0.00027685
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.513533067343305E-003
E = -231.399602783807
Variance = 0.785040435456572 +/- 2.046427128298098E-003
PT norm = 0.161105037384720 +/- 1.534766565031692E-004
PT2 = -0.137876238009847 +/- 2.840324659954332E-004
rPT2 = -0.134388214339979 +/- 2.768469496316035E-004
E+PT2 = -231.537479021816 +/- 2.840324659954332E-004
E+rPT2 = -231.533990998147 +/- 2.768469496316035E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.093845764298
Vee = 278.734337936907
Vecp = 0.000000000000000E+000
T = 231.080086578590
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1437 -231.59124741
-0.1745 -231.56787716
-0.2235 -231.57039079
-0.2848 -231.56907790
-0.3458 -231.57030270
-0.4053 -231.57069367
-0.4584 -231.57095606
=========== ===================
* Number of unique alpha determinants 135948
* Number of unique beta determinants 135854
.. >>>>> [ RES MEM : 3.822571 GB ] [ VIRT MEM : 15.932415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.265571 s ] [ CPU TIME: 77865.369163 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) 2.549663145095110
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.3996027838 0.002514 0.185E-02
1 -231.4069283360 0.003164 0.131E-03
2 -231.4071946045 0.003589 0.147E-04
3 -231.4072396253 0.003891 0.256E-05
4 -231.4072446230 0.003994 0.216E-06
5 -231.4072451627 0.004004 0.274E-07
6 -231.4072452257 0.004003 0.302E-08
7 -231.4072452337 0.004004 0.340E-09
8 -231.4072452345 0.004004 0.277E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.298069 GB ] [ VIRT MEM : 17.931358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 693.560169 s ] [ CPU TIME: 82727.562837 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.087097 GB ] [ VIRT MEM : 16.212597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 693.670565 s ] [ CPU TIME: 82741.691048 s ] <<<<< ..
* Energy of state 1 -231.4072452345499
* S^2 of state 1 0.4003975491017845E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.771259 GB ] [ VIRT MEM : 15.879528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 702.031516 s ] [ CPU TIME: 82928.743950 s ] <<<<< ..
* Number of generators 1310712
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.560356 GB ] [ VIRT MEM : 15.581215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 702.445625 s ] [ CPU TIME: 82981.750401 s ] <<<<< ..
* Number of selectors 1310712
* pt2_n_tasks_max 132
* PT2 Energy denominator -231.4072452345499
.. >>>>> [ RES MEM : 3.756054 GB ] [ VIRT MEM : 15.759769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 702.830659 s ] [ CPU TIME: 83031.036793 s ] <<<<< ..
* Number of generators 1310712
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.765617 GB ] [ VIRT MEM : 15.770515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 702.884253 s ] [ CPU TIME: 83037.896195 s ] <<<<< ..
* Number of selectors 1310712
* pt2_n_tasks_max 132
* Number of tasks 2042691
* Number of fragmented tasks 48405
* Number of threads for PT2 128
* Memory (Gb) 25.16407053261995
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.536308 0.125E-02 0.741281 0.843E-02 0.023969 0.264E-03 90.2651
4 -231.535986 0.853E-03 0.742844 0.584E-02 0.023800 0.235E-03 114.5002
5 -231.537586 0.184E-02 0.751606 0.106E-01 0.024108 0.369E-03 137.8661
6 -231.538741 0.192E-02 0.760911 0.130E-01 0.024248 0.332E-03 163.5048
7 -231.538449 0.164E-02 0.761139 0.109E-01 0.024124 0.307E-03 183.6203
8 -231.538470 0.137E-02 0.759692 0.941E-02 0.024183 0.259E-03 206.2525
9 -231.538527 0.120E-02 0.758481 0.835E-02 0.024257 0.240E-03 229.7802
10 -231.538614 0.108E-02 0.759027 0.746E-02 0.024267 0.214E-03 241.5514
11 -231.538603 0.971E-03 0.758563 0.675E-02 0.024273 0.193E-03 255.0638
12 -231.538818 0.910E-03 0.759767 0.637E-02 0.024303 0.173E-03 277.1250
13 -231.538912 0.841E-03 0.760367 0.588E-02 0.024311 0.159E-03 301.1567
14 -231.538916 0.777E-03 0.759909 0.545E-02 0.024335 0.149E-03 317.8090
15 -231.538981 0.726E-03 0.761451 0.531E-02 0.024314 0.140E-03 339.4055
16 -231.539005 0.678E-03 0.760732 0.501E-02 0.024352 0.136E-03 340.8732
17 -231.538902 0.645E-03 0.759480 0.487E-02 0.024354 0.128E-03 354.4466
18 -231.538897 0.608E-03 0.759556 0.459E-02 0.024353 0.120E-03 374.9856
19 -231.539032 0.591E-03 0.761130 0.462E-02 0.024363 0.114E-03 397.0097
20 -231.539065 0.567E-03 0.761943 0.452E-02 0.024342 0.109E-03 419.6392
21 -231.539173 0.550E-03 0.762794 0.438E-02 0.024357 0.105E-03 425.3751
22 -231.539226 0.527E-03 0.763961 0.434E-02 0.024339 0.102E-03 443.6320
23 -231.539217 0.503E-03 0.764069 0.414E-02 0.024337 0.972E-04 459.9247
24 -231.539348 0.499E-03 0.765824 0.434E-02 0.024331 0.932E-04 478.6933
25 -231.539508 0.505E-03 0.767054 0.435E-02 0.024349 0.912E-04 493.1001
26 -231.539648 0.505E-03 0.768297 0.436E-02 0.024368 0.897E-04 505.4562
27 -231.539866 0.534E-03 0.769826 0.447E-02 0.024401 0.926E-04 523.3181
28 -231.539886 0.514E-03 0.769696 0.430E-02 0.024416 0.904E-04 542.8877
29 -231.539887 0.496E-03 0.769248 0.418E-02 0.024428 0.880E-04 563.0685
30 -231.540172 0.559E-03 0.770477 0.422E-02 0.024493 0.107E-03 583.5303
31 -231.540053 0.553E-03 0.769561 0.418E-02 0.024478 0.105E-03 597.7861
32 -231.539789 0.598E-03 0.767568 0.452E-02 0.024444 0.107E-03 617.9294
33 -231.539855 0.576E-03 0.767564 0.434E-02 0.024468 0.104E-03 629.4776
34 -231.539722 0.574E-03 0.766646 0.431E-02 0.024447 0.103E-03 648.9077
35 -231.539825 0.567E-03 0.766907 0.419E-02 0.024476 0.105E-03 666.5597
36 -231.539766 0.554E-03 0.766768 0.407E-02 0.024461 0.103E-03 679.8503
37 -231.539756 0.539E-03 0.766953 0.396E-02 0.024449 0.101E-03 694.0781
38 -231.539704 0.527E-03 0.766863 0.386E-02 0.024432 0.994E-04 700.5364
39 -231.539700 0.513E-03 0.766535 0.377E-02 0.024440 0.971E-04 715.6564
40 -231.539627 0.506E-03 0.765958 0.372E-02 0.024429 0.953E-04 728.6409
41 -231.539588 0.495E-03 0.765987 0.363E-02 0.024413 0.942E-04 746.6587
42 -231.539657 0.488E-03 0.766128 0.354E-02 0.024432 0.939E-04 766.0898
43 -231.539617 0.478E-03 0.765904 0.347E-02 0.024425 0.920E-04 786.0596
44 -231.539535 0.474E-03 0.765450 0.340E-02 0.024408 0.912E-04 792.4724
45 -231.539583 0.466E-03 0.765862 0.335E-02 0.024412 0.892E-04 807.0746
46 -231.539611 0.457E-03 0.765940 0.328E-02 0.024420 0.876E-04 810.4430
47 -231.539593 0.447E-03 0.765872 0.321E-02 0.024416 0.857E-04 833.9238
48 -231.539568 0.439E-03 0.765577 0.315E-02 0.024416 0.839E-04 843.5043
49 -231.539471 0.440E-03 0.765066 0.313E-02 0.024395 0.847E-04 852.1966
50 -231.539473 0.432E-03 0.764891 0.307E-02 0.024402 0.832E-04 868.9400
51 -231.539444 0.424E-03 0.764769 0.301E-02 0.024394 0.820E-04 886.1038
52 -231.539526 0.414E-03 0.764939 0.291E-02 0.024417 0.820E-04 895.0334
53 -231.539533 0.406E-03 0.765258 0.287E-02 0.024411 0.807E-04 901.7726
54 -231.539588 0.402E-03 0.765745 0.286E-02 0.024415 0.793E-04 918.8958
55 -231.539609 0.395E-03 0.765745 0.281E-02 0.024423 0.783E-04 932.2455
56 -231.539599 0.388E-03 0.765754 0.276E-02 0.024419 0.769E-04 938.2062
58 -231.539733 0.392E-03 0.766721 0.275E-02 0.024436 0.781E-04 965.0332
60 -231.539581 0.394E-03 0.765701 0.277E-02 0.024413 0.773E-04 969.3785
61 -231.539574 0.387E-03 0.765731 0.272E-02 0.024409 0.762E-04 981.3854
62 -231.539553 0.383E-03 0.765525 0.269E-02 0.024410 0.746E-04 996.0814
63 -231.539580 0.378E-03 0.765695 0.265E-02 0.024413 0.735E-04 1013.3422
64 -231.539503 0.380E-03 0.765148 0.267E-02 0.024401 0.734E-04 1017.3501
65 -231.539495 0.374E-03 0.765091 0.263E-02 0.024399 0.722E-04 1021.9855
66 -231.539457 0.371E-03 0.764788 0.260E-02 0.024394 0.713E-04 1023.6686
67 -231.539330 0.387E-03 0.763843 0.273E-02 0.024377 0.722E-04 1034.8499
68 -231.539305 0.382E-03 0.763834 0.269E-02 0.024369 0.716E-04 1043.8765
69 -231.539278 0.377E-03 0.763683 0.266E-02 0.024364 0.707E-04 1060.0327
71 -231.539268 0.366E-03 0.763489 0.259E-02 0.024367 0.687E-04 1079.8324
72 -231.539321 0.365E-03 0.763717 0.256E-02 0.024379 0.688E-04 1087.3529
73 -231.539360 0.362E-03 0.763822 0.253E-02 0.024389 0.687E-04 1090.3068
74 -231.539360 0.357E-03 0.764018 0.250E-02 0.024383 0.680E-04 1107.2991
75 -231.539316 0.355E-03 0.763729 0.248E-02 0.024378 0.672E-04 1114.9356
76 -231.539292 0.351E-03 0.763725 0.245E-02 0.024369 0.670E-04 1124.1600
77 -231.539290 0.347E-03 0.763685 0.242E-02 0.024371 0.661E-04 1138.5214
78 -231.539350 0.348E-03 0.764390 0.249E-02 0.024371 0.653E-04 1153.9727
79 -231.539369 0.349E-03 0.764416 0.246E-02 0.024378 0.661E-04 1158.5569
80 -231.539361 0.345E-03 0.764286 0.243E-02 0.024379 0.652E-04 1176.0784
81 -231.539310 0.345E-03 0.764087 0.241E-02 0.024366 0.657E-04 1181.5350
82 -231.539386 0.349E-03 0.764489 0.242E-02 0.024380 0.666E-04 1193.9295
83 -231.539405 0.345E-03 0.764667 0.239E-02 0.024381 0.658E-04 1195.6202
84 -231.539452 0.344E-03 0.765156 0.241E-02 0.024384 0.650E-04 1210.8862
85 -231.539471 0.341E-03 0.765230 0.239E-02 0.024388 0.644E-04 1218.8702
86 -231.539463 0.337E-03 0.765159 0.236E-02 0.024388 0.636E-04 1232.5462
87 -231.539467 0.333E-03 0.765206 0.233E-02 0.024388 0.629E-04 1246.9381
88 -231.539425 0.332E-03 0.764995 0.232E-02 0.024378 0.630E-04 1248.9350
89 -231.539426 0.328E-03 0.764909 0.229E-02 0.024383 0.625E-04 1261.9882
90 -231.539358 0.332E-03 0.764479 0.231E-02 0.024371 0.629E-04 1266.5641
91 -231.539326 0.329E-03 0.764091 0.231E-02 0.024371 0.622E-04 1284.1566
92 -231.539353 0.327E-03 0.764123 0.229E-02 0.024379 0.620E-04 1294.5549
93 -231.539371 0.324E-03 0.764192 0.226E-02 0.024383 0.615E-04 1303.1115
94 -231.539400 0.322E-03 0.764435 0.225E-02 0.024386 0.609E-04 1307.7055
95 -231.539442 0.323E-03 0.765002 0.225E-02 0.024381 0.608E-04 1313.9919
96 -231.539500 0.325E-03 0.765222 0.223E-02 0.024394 0.616E-04 1322.9242
97 -231.539503 0.321E-03 0.765205 0.221E-02 0.024395 0.609E-04 1339.5378
98 -231.539479 0.319E-03 0.765116 0.219E-02 0.024389 0.606E-04 1345.2134
100 -231.539471 0.315E-03 0.764922 0.216E-02 0.024393 0.599E-04 1355.4699
101 -231.539431 0.315E-03 0.764722 0.215E-02 0.024384 0.599E-04 1359.3415
102 -231.539393 0.314E-03 0.764518 0.214E-02 0.024377 0.598E-04 1360.4076
103 -231.539383 0.311E-03 0.764435 0.212E-02 0.024377 0.592E-04 1377.0837
104 -231.539336 0.312E-03 0.764177 0.211E-02 0.024368 0.593E-04 1392.4738
105 -231.539319 0.309E-03 0.764093 0.210E-02 0.024366 0.588E-04 1408.8603
106 -231.539246 0.315E-03 0.763583 0.214E-02 0.024355 0.592E-04 1409.9001
107 -231.539200 0.315E-03 0.763350 0.213E-02 0.024345 0.594E-04 1416.0623
108 -231.539245 0.316E-03 0.763879 0.218E-02 0.024346 0.589E-04 1417.8518
109 -231.539267 0.313E-03 0.764099 0.217E-02 0.024348 0.583E-04 1424.5085
110 -231.539288 0.311E-03 0.764279 0.216E-02 0.024351 0.579E-04 1431.3482
111 -231.539276 0.309E-03 0.764189 0.214E-02 0.024349 0.574E-04 1445.3971
112 -231.539277 0.306E-03 0.764114 0.212E-02 0.024352 0.570E-04 1449.6798
113 -231.539162 0.291E-03 0.763535 0.203E-02 0.024326 0.546E-04 1465.2145
114 -231.539138 0.290E-03 0.763286 0.203E-02 0.024326 0.541E-04 1478.0518
115 -231.539132 0.287E-03 0.763277 0.201E-02 0.024324 0.537E-04 1486.1884
116 -231.539154 0.286E-03 0.763342 0.199E-02 0.024330 0.536E-04 1488.3541
117 -231.539100 0.288E-03 0.762930 0.202E-02 0.024323 0.536E-04 1490.4030
118 -231.539181 0.297E-03 0.763395 0.206E-02 0.024337 0.549E-04 1502.2658
119 -231.539169 0.295E-03 0.763226 0.205E-02 0.024338 0.545E-04 1504.4686
120 -231.539156 0.293E-03 0.763131 0.203E-02 0.024336 0.540E-04 1519.3727
121 -231.539152 0.290E-03 0.763219 0.202E-02 0.024333 0.537E-04 1523.3196
122 -231.539145 0.288E-03 0.763111 0.200E-02 0.024333 0.533E-04 1530.7986
123 -231.539190 0.289E-03 0.763393 0.201E-02 0.024342 0.535E-04 1545.2209
124 -231.539171 0.287E-03 0.763339 0.199E-02 0.024337 0.533E-04 1559.8123
125 -231.539229 0.291E-03 0.763698 0.201E-02 0.024347 0.537E-04 1574.6951
126 -231.539225 0.289E-03 0.763643 0.199E-02 0.024347 0.533E-04 1589.3249
127 -231.539255 0.288E-03 0.763741 0.198E-02 0.024355 0.534E-04 1593.0062
128 -231.539218 0.288E-03 0.763489 0.198E-02 0.024350 0.532E-04 1607.8390
129 -231.539205 0.286E-03 0.763348 0.197E-02 0.024350 0.528E-04 1611.4953
130 -231.539169 0.286E-03 0.763080 0.197E-02 0.024346 0.526E-04 1616.6067
131 -231.539188 0.285E-03 0.763190 0.196E-02 0.024349 0.523E-04 1624.3515
132 -231.539171 0.283E-03 0.763004 0.195E-02 0.024348 0.519E-04 1625.9918
133 -231.539127 0.284E-03 0.762767 0.195E-02 0.024339 0.522E-04 1628.0196
134 -231.539097 0.284E-03 0.762589 0.195E-02 0.024334 0.521E-04 1638.4947
135 -231.539130 0.283E-03 0.762809 0.195E-02 0.024340 0.520E-04 1647.5684
136 -231.539166 0.282E-03 0.762975 0.195E-02 0.024348 0.508E-04 1655.3885
137 -231.539120 0.283E-03 0.762733 0.195E-02 0.024339 0.513E-04 1669.1559
138 -231.539112 0.281E-03 0.762735 0.193E-02 0.024336 0.510E-04 1681.6049
139 -231.539123 0.280E-03 0.762741 0.192E-02 0.024340 0.508E-04 1685.4519
140 -231.539100 0.278E-03 0.762588 0.191E-02 0.024337 0.505E-04 1690.6203
141 -231.539102 0.277E-03 0.762582 0.190E-02 0.024337 0.502E-04 1694.2660
142 -231.539104 0.275E-03 0.762534 0.188E-02 0.024340 0.499E-04 1705.4206
143 -231.539088 0.273E-03 0.762511 0.187E-02 0.024335 0.497E-04 1719.2565
144 -231.539073 0.272E-03 0.762417 0.186E-02 0.024332 0.495E-04 1724.7589
145 -231.539069 0.270E-03 0.762287 0.185E-02 0.024335 0.492E-04 1729.4684
146 -231.539103 0.270E-03 0.762590 0.186E-02 0.024338 0.490E-04 1735.2228
147 -231.539100 0.268E-03 0.762532 0.185E-02 0.024338 0.486E-04 1750.3526
148 -231.539113 0.267E-03 0.762612 0.184E-02 0.024340 0.483E-04 1755.9683
149 -231.539106 0.265E-03 0.762523 0.183E-02 0.024340 0.480E-04 1768.8309
150 -231.539121 0.264E-03 0.762554 0.182E-02 0.024344 0.478E-04 1774.5167
151 -231.539116 0.262E-03 0.762577 0.181E-02 0.024342 0.476E-04 1778.6386
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.434169046423686E-002
-------
.. >>>>> [ RES MEM : 5.235847 GB ] [ VIRT MEM : 17.129040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2488.743263 s ] [ CPU TIME: 310104.993585 s ] <<<<< ..
* Number of generators 1310712
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.148361 GB ] [ VIRT MEM : 17.034294 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2488.837140 s ] [ CPU TIME: 310117.009673 s ] <<<<< ..
* Number of selectors 1310712
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8417957100143516
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.40724523
# PT2 -0.13187035 0.00026201
# rPT2 -0.12873668 0.00025579
#
# E+PT2 -231.53911558 0.00026201
# E+rPT2 -231.53598191 0.00025579
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.003975491017845E-003
E = -231.407245234550
Variance = 0.762577282126701 +/- 1.807249737215160E-003
PT norm = 0.156018237601368 +/- 1.524714481365720E-004
PT2 = -0.131870348692154 +/- 2.620122935134809E-004
rPT2 = -0.128736680269637 +/- 2.557860291664353E-004
E+PT2 = -231.539115583242 +/- 2.620122935134809E-004
E+rPT2 = -231.535981914820 +/- 2.557860291664353E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.112320863355
Vee = 278.727733417594
Vecp = 0.000000000000000E+000
T = 231.097523746216
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1344 -231.58133314
-0.1437 -231.58772084
-0.1745 -231.57054820
-0.2235 -231.57134569
-0.2848 -231.56986000
-0.3458 -231.57074187
-0.4053 -231.57100622
=========== ===================
* Number of unique alpha determinants 216681
* Number of unique beta determinants 216440
.. >>>>> [ RES MEM : 4.875748 GB ] [ VIRT MEM : 17.112045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2500.924317 s ] [ CPU TIME: 311551.348532 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) 4.809362836182117
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4072452345 0.004004 0.162E-02
1 -231.4139546367 0.004438 0.164E-03
2 -231.4141601379 0.004573 0.144E-04
3 -231.4142103109 0.004878 0.253E-05
4 -231.4142165649 0.004993 0.264E-06
5 -231.4142172195 0.005021 0.338E-07
6 -231.4142172954 0.005033 0.314E-08
7 -231.4142173059 0.005036 0.590E-09
8 -231.4142173074 0.005037 0.500E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.961044 GB ] [ VIRT MEM : 20.216705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2584.965418 s ] [ CPU TIME: 321334.503301 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.460999 GB ] [ VIRT MEM : 16.693253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2585.198514 s ] [ CPU TIME: 321352.501881 s ] <<<<< ..
* Energy of state 1 -231.4142173073849
* S^2 of state 1 0.5036833209033497E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.232342 GB ] [ VIRT MEM : 16.456882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2599.665448 s ] [ CPU TIME: 321568.927255 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.291451 GB ] [ VIRT MEM : 16.512371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2600.470014 s ] [ CPU TIME: 321660.991436 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* PT2 Energy denominator -231.4142173073849
.. >>>>> [ RES MEM : 4.682255 GB ] [ VIRT MEM : 16.873543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2601.309059 s ] [ CPU TIME: 321768.392194 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.701607 GB ] [ VIRT MEM : 16.895031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2601.371455 s ] [ CPU TIME: 321776.379933 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
* Number of tasks 3876701
* Number of fragmented tasks 50570
* Number of threads for PT2 128
* Memory (Gb) 50.31567813150585
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.544223 0.329E-02 0.768021 0.250E-01 0.023383 0.457E-03 260.8486
4 -231.543618 0.230E-02 0.764875 0.171E-01 0.023262 0.334E-03 332.9355
5 -231.542820 0.200E-02 0.758850 0.147E-01 0.023157 0.291E-03 400.8289
6 -231.542760 0.161E-02 0.757219 0.120E-01 0.023171 0.235E-03 468.0230
7 -231.542521 0.137E-02 0.756386 0.101E-01 0.023120 0.204E-03 534.7112
8 -231.542159 0.125E-02 0.752363 0.958E-02 0.023123 0.184E-03 608.6684
9 -231.542597 0.119E-02 0.756456 0.941E-02 0.023158 0.165E-03 672.6359
10 -231.542324 0.110E-02 0.754352 0.866E-02 0.023126 0.151E-03 708.9140
11 -231.542035 0.103E-02 0.753146 0.791E-02 0.023064 0.150E-03 747.9705
12 -231.541699 0.994E-03 0.750717 0.755E-02 0.023020 0.146E-03 811.4140
13 -231.541019 0.115E-02 0.745907 0.850E-02 0.022931 0.162E-03 872.4884
14 -231.541236 0.108E-02 0.747364 0.799E-02 0.022971 0.155E-03 936.7123
15 -231.541058 0.102E-02 0.746961 0.744E-02 0.022920 0.153E-03 992.1426
16 -231.541487 0.105E-02 0.749831 0.754E-02 0.022979 0.155E-03 997.2618
17 -231.541521 0.986E-03 0.750909 0.716E-02 0.022968 0.146E-03 1040.7046
18 -231.541795 0.970E-03 0.752031 0.684E-02 0.023033 0.153E-03 1098.3657
19 -231.541650 0.928E-03 0.750622 0.662E-02 0.023029 0.144E-03 1160.2102
20 -231.541613 0.896E-03 0.751157 0.636E-02 0.023001 0.142E-03 1223.1913
21 -231.541447 0.868E-03 0.750010 0.615E-02 0.022973 0.138E-03 1237.9123
22 -231.541386 0.829E-03 0.749681 0.587E-02 0.022956 0.133E-03 1294.0614
23 -231.541513 0.802E-03 0.750944 0.575E-02 0.022969 0.127E-03 1338.0279
24 -231.541578 0.770E-03 0.751278 0.551E-02 0.022981 0.123E-03 1390.1220
25 -231.541461 0.748E-03 0.750613 0.533E-02 0.022958 0.120E-03 1441.1998
26 -231.541756 0.778E-03 0.752734 0.555E-02 0.023002 0.123E-03 1468.7860
27 -231.541876 0.758E-03 0.753284 0.537E-02 0.023027 0.121E-03 1526.2309
28 -231.541851 0.731E-03 0.752635 0.521E-02 0.023033 0.117E-03 1588.7435
29 -231.541952 0.712E-03 0.753337 0.508E-02 0.023052 0.114E-03 1646.2847
30 -231.542312 0.778E-03 0.755044 0.520E-02 0.023125 0.132E-03 1706.0136
31 -231.542061 0.793E-03 0.753610 0.523E-02 0.023079 0.136E-03 1744.7302
32 -231.542159 0.766E-03 0.753822 0.504E-02 0.023105 0.133E-03 1807.3708
33 -231.542112 0.743E-03 0.753525 0.489E-02 0.023098 0.129E-03 1839.3634
34 -231.541902 0.751E-03 0.752081 0.496E-02 0.023067 0.129E-03 1898.8660
35 -231.541837 0.732E-03 0.751434 0.486E-02 0.023064 0.125E-03 1947.2684
36 -231.541812 0.712E-03 0.751178 0.473E-02 0.023062 0.121E-03 1996.5055
37 -231.541797 0.693E-03 0.751164 0.460E-02 0.023059 0.118E-03 2024.8715
38 -231.541664 0.687E-03 0.750423 0.454E-02 0.023035 0.117E-03 2053.3297
39 -231.541557 0.678E-03 0.749679 0.448E-02 0.023020 0.115E-03 2089.8071
40 -231.541524 0.661E-03 0.749207 0.440E-02 0.023024 0.112E-03 2131.4602
41 -231.541460 0.648E-03 0.748580 0.433E-02 0.023017 0.110E-03 2187.4310
42 -231.541553 0.639E-03 0.748724 0.423E-02 0.023043 0.110E-03 2242.3990
43 -231.541470 0.632E-03 0.748259 0.418E-02 0.023024 0.109E-03 2303.9703
44 -231.541464 0.617E-03 0.747878 0.410E-02 0.023034 0.107E-03 2318.1165
45 -231.541418 0.605E-03 0.747768 0.401E-02 0.023020 0.106E-03 2364.6800
47 -231.541472 0.599E-03 0.748047 0.387E-02 0.023031 0.108E-03 2424.2845
48 -231.541508 0.588E-03 0.748157 0.379E-02 0.023040 0.106E-03 2457.2989
49 -231.541396 0.586E-03 0.747405 0.378E-02 0.023023 0.105E-03 2497.2502
50 -231.541518 0.589E-03 0.748064 0.377E-02 0.023049 0.107E-03 2549.9887
51 -231.541484 0.579E-03 0.747676 0.372E-02 0.023047 0.105E-03 2591.1004
52 -231.541493 0.567E-03 0.747640 0.365E-02 0.023051 0.103E-03 2629.5725
53 -231.541512 0.557E-03 0.747730 0.358E-02 0.023055 0.101E-03 2656.4096
54 -231.541569 0.549E-03 0.747954 0.352E-02 0.023066 0.996E-04 2695.9215
55 -231.541569 0.539E-03 0.748022 0.345E-02 0.023064 0.978E-04 2740.6514
56 -231.541535 0.531E-03 0.747906 0.339E-02 0.023056 0.964E-04 2752.5376
57 -231.541532 0.521E-03 0.747841 0.333E-02 0.023056 0.947E-04 2760.6452
58 -231.541593 0.516E-03 0.748369 0.332E-02 0.023063 0.932E-04 2808.7824
59 -231.541505 0.514E-03 0.747614 0.335E-02 0.023052 0.924E-04 2816.4268
60 -231.541535 0.507E-03 0.747718 0.332E-02 0.023060 0.905E-04 2842.5222
61 -231.541555 0.499E-03 0.747981 0.327E-02 0.023057 0.890E-04 2879.1620
62 -231.541485 0.496E-03 0.747584 0.325E-02 0.023045 0.885E-04 2912.1673
63 -231.541590 0.499E-03 0.748285 0.327E-02 0.023061 0.885E-04 2961.1013
64 -231.541574 0.491E-03 0.748273 0.322E-02 0.023054 0.873E-04 2981.9872
65 -231.541646 0.489E-03 0.749119 0.328E-02 0.023055 0.859E-04 2985.5916
66 -231.541619 0.482E-03 0.748747 0.325E-02 0.023057 0.846E-04 2991.7793
67 -231.541645 0.476E-03 0.748980 0.321E-02 0.023061 0.834E-04 3022.2672
68 -231.541588 0.472E-03 0.748679 0.318E-02 0.023051 0.829E-04 3045.7398
69 -231.541657 0.470E-03 0.748989 0.315E-02 0.023066 0.831E-04 3093.4113
70 -231.541675 0.464E-03 0.749035 0.310E-02 0.023069 0.819E-04 3101.5827
71 -231.541712 0.459E-03 0.749119 0.306E-02 0.023080 0.814E-04 3151.8717
72 -231.541679 0.453E-03 0.748923 0.302E-02 0.023074 0.805E-04 3158.6811
73 -231.541689 0.450E-03 0.748729 0.302E-02 0.023087 0.797E-04 3173.2084
74 -231.541730 0.446E-03 0.749026 0.299E-02 0.023092 0.788E-04 3225.3406
75 -231.541750 0.440E-03 0.749281 0.296E-02 0.023091 0.777E-04 3239.9037
76 -231.541736 0.434E-03 0.749330 0.292E-02 0.023084 0.770E-04 3266.1873
77 -231.541676 0.433E-03 0.748989 0.291E-02 0.023074 0.767E-04 3317.6516
78 -231.541675 0.427E-03 0.749099 0.287E-02 0.023072 0.757E-04 3359.2754
79 -231.541653 0.422E-03 0.748991 0.284E-02 0.023067 0.750E-04 3373.6375
80 -231.541634 0.418E-03 0.748851 0.280E-02 0.023063 0.741E-04 3430.9571
81 -231.541610 0.413E-03 0.748749 0.277E-02 0.023058 0.734E-04 3437.7415
82 -231.541667 0.412E-03 0.749115 0.276E-02 0.023068 0.731E-04 3480.8919
83 -231.541676 0.407E-03 0.749169 0.273E-02 0.023070 0.723E-04 3484.3738
84 -231.541739 0.407E-03 0.749492 0.271E-02 0.023083 0.725E-04 3529.2675
85 -231.541744 0.402E-03 0.749631 0.269E-02 0.023082 0.717E-04 3556.9330
86 -231.541716 0.398E-03 0.749325 0.267E-02 0.023082 0.708E-04 3595.1609
87 -231.541738 0.394E-03 0.749519 0.265E-02 0.023083 0.700E-04 3633.2183
88 -231.541731 0.393E-03 0.749492 0.262E-02 0.023084 0.700E-04 3634.6065
89 -231.541841 0.404E-03 0.749992 0.264E-02 0.023109 0.736E-04 3671.7960
90 -231.541853 0.399E-03 0.750112 0.261E-02 0.023110 0.728E-04 3687.1936
91 -231.541775 0.403E-03 0.749685 0.262E-02 0.023095 0.736E-04 3729.0357
92 -231.541744 0.399E-03 0.749471 0.260E-02 0.023091 0.728E-04 3756.2432
93 -231.541721 0.396E-03 0.749287 0.257E-02 0.023089 0.721E-04 3783.3567
94 -231.541694 0.392E-03 0.749211 0.255E-02 0.023083 0.716E-04 3791.7348
95 -231.541681 0.388E-03 0.749116 0.252E-02 0.023081 0.709E-04 3810.4376
96 -231.541774 0.396E-03 0.749500 0.253E-02 0.023102 0.733E-04 3841.3044
97 -231.541759 0.392E-03 0.749370 0.250E-02 0.023101 0.726E-04 3881.0032
98 -231.541717 0.390E-03 0.749010 0.250E-02 0.023097 0.720E-04 3890.9347
99 -231.541746 0.387E-03 0.749275 0.249E-02 0.023099 0.713E-04 3896.1758
100 -231.541708 0.385E-03 0.748987 0.248E-02 0.023095 0.707E-04 3907.1207
101 -231.541851 0.407E-03 0.749990 0.266E-02 0.023116 0.732E-04 3918.2962
102 -231.541808 0.405E-03 0.749593 0.266E-02 0.023111 0.727E-04 3921.4880
103 -231.541771 0.403E-03 0.749346 0.265E-02 0.023105 0.722E-04 3963.2581
104 -231.541688 0.405E-03 0.748871 0.265E-02 0.023089 0.716E-04 4011.4059
105 -231.541676 0.401E-03 0.748722 0.263E-02 0.023089 0.709E-04 4053.6400
106 -231.541696 0.398E-03 0.748919 0.261E-02 0.023090 0.702E-04 4059.1523
107 -231.541686 0.394E-03 0.748844 0.259E-02 0.023089 0.696E-04 4073.6153
108 -231.541728 0.392E-03 0.749105 0.258E-02 0.023096 0.693E-04 4076.4667
109 -231.541704 0.389E-03 0.748972 0.256E-02 0.023091 0.688E-04 4090.1620
110 -231.541643 0.391E-03 0.748602 0.256E-02 0.023080 0.690E-04 4113.8708
111 -231.541658 0.388E-03 0.748565 0.254E-02 0.023087 0.687E-04 4158.7260
112 -231.541654 0.384E-03 0.748593 0.251E-02 0.023083 0.682E-04 4169.0810
113 -231.541631 0.381E-03 0.748421 0.250E-02 0.023080 0.676E-04 4200.9808
114 -231.541617 0.378E-03 0.748386 0.248E-02 0.023076 0.672E-04 4237.0539
115 -231.541627 0.375E-03 0.748342 0.246E-02 0.023081 0.667E-04 4262.1024
116 -231.541607 0.372E-03 0.748230 0.244E-02 0.023077 0.663E-04 4266.6147
117 -231.541606 0.369E-03 0.748210 0.242E-02 0.023077 0.657E-04 4278.1761
118 -231.541528 0.374E-03 0.747644 0.246E-02 0.023066 0.660E-04 4296.8164
119 -231.541532 0.371E-03 0.747619 0.244E-02 0.023069 0.655E-04 4310.5479
120 -231.541495 0.370E-03 0.747394 0.243E-02 0.023062 0.654E-04 4359.4962
121 -231.541536 0.369E-03 0.747699 0.243E-02 0.023066 0.650E-04 4361.9475
122 -231.541504 0.368E-03 0.747475 0.242E-02 0.023062 0.646E-04 4390.3084
123 -231.541549 0.361E-03 0.747929 0.238E-02 0.023062 0.638E-04 4429.8494
124 -231.541530 0.359E-03 0.747729 0.237E-02 0.023060 0.633E-04 4474.6308
125 -231.541548 0.357E-03 0.747882 0.236E-02 0.023062 0.628E-04 4512.8541
126 -231.541543 0.354E-03 0.747892 0.234E-02 0.023060 0.623E-04 4553.5985
127 -231.541555 0.351E-03 0.748055 0.232E-02 0.023060 0.618E-04 4566.2223
128 -231.541599 0.351E-03 0.748300 0.232E-02 0.023068 0.618E-04 4605.1160
129 -231.541593 0.348E-03 0.748327 0.230E-02 0.023064 0.615E-04 4615.6770
130 -231.541592 0.346E-03 0.748375 0.228E-02 0.023063 0.610E-04 4620.5555
131 -231.541663 0.350E-03 0.748791 0.230E-02 0.023075 0.618E-04 4655.2590
132 -231.541666 0.348E-03 0.748823 0.229E-02 0.023075 0.613E-04 4661.7252
133 -231.541662 0.345E-03 0.748852 0.227E-02 0.023073 0.609E-04 4669.3961
134 -231.541674 0.343E-03 0.748940 0.225E-02 0.023075 0.605E-04 4696.8547
135 -231.541684 0.340E-03 0.748911 0.224E-02 0.023078 0.602E-04 4712.5352
136 -231.541683 0.338E-03 0.748945 0.222E-02 0.023077 0.597E-04 4739.6601
137 -231.541634 0.339E-03 0.748593 0.223E-02 0.023070 0.597E-04 4777.7191
138 -231.541640 0.336E-03 0.748642 0.222E-02 0.023070 0.593E-04 4805.1720
139 -231.541654 0.334E-03 0.748727 0.220E-02 0.023072 0.589E-04 4814.0441
140 -231.541666 0.332E-03 0.748780 0.219E-02 0.023074 0.585E-04 4819.3851
141 -231.541705 0.332E-03 0.748975 0.218E-02 0.023083 0.588E-04 4838.4116
142 -231.541692 0.330E-03 0.748814 0.217E-02 0.023083 0.584E-04 4870.8361
143 -231.541689 0.324E-03 0.748932 0.214E-02 0.023081 0.573E-04 4906.0940
144 -231.541664 0.323E-03 0.748772 0.213E-02 0.023077 0.571E-04 4912.9213
145 -231.541654 0.320E-03 0.748672 0.212E-02 0.023076 0.567E-04 4922.3566
146 -231.541619 0.320E-03 0.748423 0.212E-02 0.023071 0.565E-04 4954.5463
147 -231.541624 0.318E-03 0.748559 0.211E-02 0.023069 0.562E-04 4992.5540
148 -231.541598 0.317E-03 0.748405 0.210E-02 0.023064 0.560E-04 5007.4722
149 -231.541596 0.315E-03 0.748420 0.209E-02 0.023063 0.557E-04 5029.8456
150 -231.541568 0.314E-03 0.748219 0.208E-02 0.023059 0.554E-04 5037.7807
151 -231.541549 0.313E-03 0.748097 0.207E-02 0.023055 0.552E-04 5062.8648
152 -231.541518 0.312E-03 0.747918 0.207E-02 0.023050 0.551E-04 5104.5200
153 -231.541511 0.310E-03 0.747876 0.205E-02 0.023048 0.547E-04 5141.9731
154 -231.541468 0.311E-03 0.747567 0.206E-02 0.023043 0.546E-04 5175.6633
155 -231.541454 0.309E-03 0.747476 0.205E-02 0.023041 0.543E-04 5214.5776
156 -231.541446 0.307E-03 0.747390 0.204E-02 0.023039 0.540E-04 5232.6084
157 -231.541440 0.305E-03 0.747381 0.203E-02 0.023038 0.537E-04 5249.7231
158 -231.541434 0.304E-03 0.747275 0.202E-02 0.023039 0.534E-04 5265.2002
159 -231.541474 0.304E-03 0.747425 0.201E-02 0.023048 0.538E-04 5290.1257
160 -231.541530 0.306E-03 0.747740 0.200E-02 0.023058 0.545E-04 5316.6915
161 -231.541558 0.305E-03 0.747972 0.200E-02 0.023062 0.543E-04 5321.4434
162 -231.541553 0.304E-03 0.747945 0.199E-02 0.023060 0.540E-04 5333.2893
163 -231.541593 0.304E-03 0.748131 0.199E-02 0.023068 0.543E-04 5370.7961
164 -231.541624 0.304E-03 0.748352 0.199E-02 0.023073 0.541E-04 5377.5822
165 -231.541640 0.303E-03 0.748514 0.198E-02 0.023073 0.538E-04 5401.3182
166 -231.541616 0.302E-03 0.748415 0.197E-02 0.023067 0.538E-04 5405.4247
167 -231.541622 0.300E-03 0.748464 0.196E-02 0.023069 0.535E-04 5424.0497
168 -231.541598 0.299E-03 0.748300 0.196E-02 0.023065 0.533E-04 5442.3331
169 -231.541588 0.298E-03 0.748186 0.195E-02 0.023065 0.530E-04 5469.8678
170 -231.541600 0.296E-03 0.748245 0.194E-02 0.023067 0.527E-04 5511.5547
171 -231.541560 0.297E-03 0.747971 0.195E-02 0.023061 0.528E-04 5531.2308
172 -231.541544 0.296E-03 0.747818 0.194E-02 0.023060 0.525E-04 5570.0140
173 -231.541561 0.294E-03 0.747909 0.193E-02 0.023064 0.523E-04 5577.0383
174 -231.541554 0.293E-03 0.747868 0.192E-02 0.023064 0.520E-04 5601.1748
175 -231.541536 0.292E-03 0.747748 0.191E-02 0.023061 0.518E-04 5628.4505
176 -231.541525 0.290E-03 0.747735 0.190E-02 0.023057 0.516E-04 5643.2641
177 -231.541509 0.289E-03 0.747582 0.190E-02 0.023056 0.513E-04 5663.3715
179 -231.541520 0.285E-03 0.747424 0.190E-02 0.023065 0.499E-04 5672.4159
180 -231.541513 0.284E-03 0.747378 0.189E-02 0.023063 0.497E-04 5685.4661
181 -231.541531 0.283E-03 0.747494 0.188E-02 0.023067 0.495E-04 5719.7357
182 -231.541566 0.283E-03 0.747728 0.189E-02 0.023072 0.496E-04 5757.3399
183 -231.541563 0.282E-03 0.747710 0.188E-02 0.023072 0.493E-04 5766.8173
185 -231.541568 0.279E-03 0.747781 0.186E-02 0.023071 0.488E-04 5775.5497
186 -231.541559 0.278E-03 0.747670 0.185E-02 0.023070 0.485E-04 5794.1712
187 -231.541549 0.276E-03 0.747696 0.184E-02 0.023066 0.484E-04 5800.3890
188 -231.541558 0.275E-03 0.747732 0.183E-02 0.023068 0.482E-04 5823.5438
189 -231.541534 0.275E-03 0.747550 0.183E-02 0.023065 0.480E-04 5837.6238
190 -231.541570 0.276E-03 0.747667 0.183E-02 0.023075 0.487E-04 5867.7494
191 -231.541569 0.274E-03 0.747678 0.182E-02 0.023075 0.485E-04 5888.7025
192 -231.541545 0.274E-03 0.747497 0.182E-02 0.023071 0.483E-04 5896.7890
193 -231.541561 0.273E-03 0.747550 0.181E-02 0.023076 0.483E-04 5911.2905
194 -231.541552 0.272E-03 0.747454 0.180E-02 0.023076 0.481E-04 5943.3167
195 -231.541526 0.272E-03 0.747440 0.180E-02 0.023067 0.477E-04 5955.3128
196 -231.541515 0.271E-03 0.747368 0.180E-02 0.023065 0.475E-04 5965.2045
197 -231.541496 0.270E-03 0.747236 0.179E-02 0.023061 0.474E-04 5984.3644
198 -231.541477 0.269E-03 0.747091 0.179E-02 0.023059 0.472E-04 6008.1129
199 -231.541447 0.270E-03 0.746859 0.179E-02 0.023055 0.471E-04 6014.2738
200 -231.541461 0.269E-03 0.746928 0.179E-02 0.023058 0.470E-04 6023.6484
201 -231.541461 0.267E-03 0.746914 0.178E-02 0.023059 0.467E-04 6039.9482
202 -231.541441 0.267E-03 0.746737 0.178E-02 0.023057 0.465E-04 6045.9094
203 -231.541462 0.266E-03 0.746862 0.177E-02 0.023060 0.464E-04 6072.3830
204 -231.541453 0.265E-03 0.746831 0.176E-02 0.023058 0.462E-04 6082.7002
205 -231.541444 0.264E-03 0.746751 0.176E-02 0.023057 0.460E-04 6096.6314
206 -231.541436 0.263E-03 0.746656 0.175E-02 0.023057 0.458E-04 6099.8426
207 -231.541430 0.262E-03 0.746631 0.174E-02 0.023056 0.456E-04 6138.1443
208 -231.541428 0.260E-03 0.746679 0.174E-02 0.023054 0.454E-04 6141.7646
209 -231.541405 0.260E-03 0.746510 0.174E-02 0.023051 0.453E-04 6151.6106
210 -231.541405 0.259E-03 0.746483 0.173E-02 0.023052 0.451E-04 6157.5136
211 -231.541394 0.258E-03 0.746433 0.172E-02 0.023049 0.449E-04 6163.6164
212 -231.541406 0.257E-03 0.746519 0.171E-02 0.023051 0.448E-04 6169.6506
213 -231.541394 0.256E-03 0.746451 0.171E-02 0.023049 0.446E-04 6194.3589
214 -231.541414 0.256E-03 0.746592 0.170E-02 0.023052 0.445E-04 6206.8967
215 -231.541393 0.251E-03 0.746434 0.168E-02 0.023049 0.436E-04 6234.2576
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.304945230757150E-002
-------
.. >>>>> [ RES MEM : 6.188030 GB ] [ VIRT MEM : 17.890301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8858.757755 s ] [ CPU TIME: 1118428.466961 s ] <<<<< ..
* Number of generators 2621434
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.188030 GB ] [ VIRT MEM : 17.890301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8858.865445 s ] [ CPU TIME: 1118435.139753 s ] <<<<< ..
* Number of selectors 2621434
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8477113986102979
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41421731
# PT2 -0.12717588 0.00025137
# rPT2 -0.12431059 0.00024570
#
# E+PT2 -231.54139319 0.00025137
# E+rPT2 -231.53852790 0.00024570
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.036833209033497E-003
E = -231.414217307385
Variance = 0.746434335601136 +/- 1.682260115890838E-003
PT norm = 0.151820460767222 +/- 1.437125808372965E-004
PT2 = -0.127175880839486 +/- 2.513656007714685E-004
rPT2 = -0.124310589827921 +/- 2.457022973860089E-004
E+PT2 = -231.541393188224 +/- 2.513656007714685E-004
E+rPT2 = -231.538527897213 +/- 2.457022973860089E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.131320622029
Vee = 278.721467611229
Vecp = 0.000000000000000E+000
T = 231.115817238421
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1287 -231.61003402
-0.1344 -231.59373541
-0.1437 -231.59143819
-0.1745 -231.57388415
-0.2235 -231.57289030
-0.2848 -231.57100931
-0.3458 -231.57154518
=========== ===================
* Number of unique alpha determinants 349514
* Number of unique beta determinants 349127
.. >>>>> [ RES MEM : 5.715130 GB ] [ VIRT MEM : 17.772015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8890.004852 s ] [ CPU TIME: 1122062.975662 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) 9.178469490259886
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4142173074 0.005037 0.162E-02
1 -231.4211986804 0.005472 0.160E-03
2 -231.4213774164 0.005416 0.129E-04
3 -231.4214255897 0.005548 0.264E-05
4 -231.4214328528 0.005587 0.408E-06
5 -231.4214338164 0.005584 0.480E-07
6 -231.4214339368 0.005588 0.567E-08
7 -231.4214339524 0.005590 0.106E-08
8 -231.4214339550 0.005592 0.168E-09
9 -231.4214339555 0.005593 0.367E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.261543 GB ] [ VIRT MEM : 25.139141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9149.997596 s ] [ CPU TIME: 1152530.051832 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.027122 GB ] [ VIRT MEM : 18.092251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9150.451765 s ] [ CPU TIME: 1152541.182810 s ] <<<<< ..
* Energy of state 1 -231.4214339554543
* S^2 of state 1 0.5593140440696316E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.587315 GB ] [ VIRT MEM : 17.619553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9178.812675 s ] [ CPU TIME: 1152906.538192 s ] <<<<< ..
* Number of generators 5242876
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.254200 GB ] [ VIRT MEM : 16.710869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9180.333114 s ] [ CPU TIME: 1153037.427116 s ] <<<<< ..
* Number of selectors 5242876
* pt2_n_tasks_max 525
* PT2 Energy denominator -231.4214339554543
.. >>>>> [ RES MEM : 6.031849 GB ] [ VIRT MEM : 17.425552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9181.903925 s ] [ CPU TIME: 1153229.577384 s ] <<<<< ..
* Number of generators 5242876
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.070881 GB ] [ VIRT MEM : 17.468525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9181.989627 s ] [ CPU TIME: 1153234.201490 s ] <<<<< ..
* Number of selectors 5242876
* pt2_n_tasks_max 525
* Number of tasks 7417716
* Number of fragmented tasks 53168
* Number of threads for PT2 128
* Memory (Gb) 73.36915647432208
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.544598 0.204E-02 0.729331 0.131E-01 0.022094 0.391E-03 816.5812
4 -231.546004 0.209E-02 0.736350 0.120E-01 0.022361 0.397E-03 1019.4485
5 -231.544429 0.231E-02 0.729609 0.116E-01 0.022003 0.487E-03 1229.5202
6 -231.543894 0.195E-02 0.726590 0.986E-02 0.021919 0.403E-03 1427.3902
7 -231.543837 0.163E-02 0.726934 0.827E-02 0.021884 0.339E-03 1624.9074
8 -231.543456 0.146E-02 0.724735 0.747E-02 0.021804 0.303E-03 1815.7031
9 -231.543713 0.131E-02 0.726499 0.681E-02 0.021842 0.269E-03 2007.7678
10 -231.543588 0.117E-02 0.726887 0.608E-02 0.021786 0.247E-03 2092.9191
11 -231.543471 0.105E-02 0.727328 0.551E-02 0.021737 0.224E-03 2242.7984
12 -231.543168 0.101E-02 0.725465 0.537E-02 0.021684 0.211E-03 2439.9295
13 -231.542861 0.977E-03 0.723578 0.529E-02 0.021630 0.201E-03 2613.1693
14 -231.543134 0.945E-03 0.724771 0.504E-02 0.021685 0.194E-03 2793.3312
15 -231.542808 0.939E-03 0.722214 0.536E-02 0.021644 0.185E-03 2997.1130
17 -231.543165 0.891E-03 0.723776 0.506E-02 0.021719 0.174E-03 3123.9655
18 -231.543184 0.839E-03 0.724278 0.479E-02 0.021716 0.164E-03 3296.1694
19 -231.543265 0.797E-03 0.725201 0.462E-02 0.021717 0.155E-03 3481.9795
20 -231.543184 0.759E-03 0.724574 0.444E-02 0.021703 0.147E-03 3677.2840
21 -231.543215 0.722E-03 0.724650 0.422E-02 0.021715 0.141E-03 3720.7007
22 -231.542981 0.728E-03 0.723096 0.432E-02 0.021681 0.138E-03 3889.9845
23 -231.542873 0.704E-03 0.722792 0.414E-02 0.021650 0.136E-03 4005.8443
24 -231.543101 0.712E-03 0.724688 0.440E-02 0.021675 0.132E-03 4166.5878
25 -231.543196 0.689E-03 0.726108 0.445E-02 0.021674 0.127E-03 4301.7556
26 -231.543277 0.667E-03 0.726277 0.428E-02 0.021696 0.124E-03 4378.2646
27 -231.543188 0.648E-03 0.725686 0.416E-02 0.021681 0.120E-03 4566.2044
28 -231.543043 0.641E-03 0.725188 0.404E-02 0.021649 0.120E-03 4750.5288
29 -231.543181 0.634E-03 0.726082 0.400E-02 0.021672 0.118E-03 4922.2954
30 -231.543121 0.615E-03 0.725912 0.387E-02 0.021658 0.115E-03 5104.8350
31 -231.543102 0.596E-03 0.725269 0.375E-02 0.021671 0.112E-03 5220.7473
32 -231.543153 0.580E-03 0.725879 0.368E-02 0.021671 0.108E-03 5404.0950
33 -231.543268 0.573E-03 0.726552 0.363E-02 0.021692 0.107E-03 5506.5493
34 -231.543344 0.561E-03 0.726847 0.353E-02 0.021710 0.106E-03 5686.0686
35 -231.543317 0.546E-03 0.726216 0.349E-02 0.021717 0.103E-03 5793.8466
36 -231.543307 0.530E-03 0.725720 0.343E-02 0.021726 0.100E-03 5914.1353
37 -231.543452 0.536E-03 0.726475 0.342E-02 0.021751 0.101E-03 6004.0147
38 -231.543428 0.522E-03 0.726384 0.333E-02 0.021746 0.980E-04 6060.6797
39 -231.543516 0.531E-03 0.727203 0.338E-02 0.021749 0.984E-04 6162.6141
40 -231.543591 0.523E-03 0.727521 0.331E-02 0.021765 0.972E-04 6295.7630
41 -231.543531 0.513E-03 0.727150 0.324E-02 0.021757 0.951E-04 6466.1547
42 -231.543552 0.502E-03 0.727197 0.317E-02 0.021761 0.929E-04 6636.4109
43 -231.543507 0.492E-03 0.726806 0.312E-02 0.021757 0.908E-04 6800.3660
44 -231.543456 0.483E-03 0.726556 0.305E-02 0.021745 0.895E-04 6835.3332
45 -231.543446 0.472E-03 0.726459 0.299E-02 0.021748 0.875E-04 6947.8156
46 -231.543413 0.463E-03 0.726175 0.293E-02 0.021745 0.856E-04 6976.8089
47 -231.543453 0.455E-03 0.726350 0.288E-02 0.021753 0.842E-04 7153.3337
48 -231.543370 0.453E-03 0.725700 0.289E-02 0.021742 0.832E-04 7214.1632
49 -231.543403 0.445E-03 0.726146 0.287E-02 0.021743 0.814E-04 7303.5116
50 -231.543452 0.442E-03 0.726537 0.286E-02 0.021747 0.800E-04 7456.5491
51 -231.543360 0.443E-03 0.725939 0.287E-02 0.021732 0.799E-04 7556.6928
52 -231.543309 0.437E-03 0.725763 0.282E-02 0.021719 0.794E-04 7642.8500
53 -231.543228 0.437E-03 0.725186 0.282E-02 0.021709 0.785E-04 7701.0348
54 -231.543273 0.431E-03 0.725477 0.278E-02 0.021717 0.775E-04 7833.6859
55 -231.543299 0.424E-03 0.725682 0.274E-02 0.021720 0.762E-04 7940.1200
56 -231.543348 0.419E-03 0.726095 0.272E-02 0.021727 0.751E-04 7972.7084
57 -231.543394 0.414E-03 0.726644 0.273E-02 0.021727 0.738E-04 7996.8299
58 -231.543318 0.414E-03 0.726049 0.275E-02 0.021718 0.731E-04 8150.7606
59 -231.543287 0.408E-03 0.725837 0.271E-02 0.021715 0.719E-04 8163.6032
60 -231.543139 0.421E-03 0.724978 0.276E-02 0.021690 0.744E-04 8236.9925
61 -231.543081 0.418E-03 0.724620 0.273E-02 0.021681 0.737E-04 8339.8143
62 -231.543121 0.413E-03 0.725023 0.272E-02 0.021684 0.726E-04 8448.8453
63 -231.543078 0.409E-03 0.724711 0.269E-02 0.021678 0.717E-04 8595.4735
64 -231.543066 0.403E-03 0.724724 0.265E-02 0.021674 0.707E-04 8646.9508
65 -231.543039 0.397E-03 0.724323 0.264E-02 0.021675 0.696E-04 8673.4840
66 -231.543116 0.399E-03 0.724683 0.263E-02 0.021691 0.703E-04 8678.6177
67 -231.543079 0.394E-03 0.724468 0.259E-02 0.021684 0.696E-04 8763.7260
68 -231.543110 0.390E-03 0.724770 0.257E-02 0.021686 0.686E-04 8859.1636
69 -231.543126 0.385E-03 0.724921 0.254E-02 0.021686 0.676E-04 9013.2518
70 -231.543108 0.379E-03 0.724833 0.251E-02 0.021683 0.667E-04 9044.6533
71 -231.543064 0.377E-03 0.724633 0.248E-02 0.021673 0.665E-04 9199.3426
72 -231.543050 0.372E-03 0.724536 0.245E-02 0.021672 0.656E-04 9229.7351
73 -231.543065 0.369E-03 0.724638 0.241E-02 0.021673 0.650E-04 9292.1251
74 -231.543083 0.364E-03 0.724888 0.239E-02 0.021672 0.641E-04 9450.0085
75 -231.543088 0.360E-03 0.724996 0.236E-02 0.021671 0.632E-04 9505.5067
76 -231.543054 0.356E-03 0.724765 0.234E-02 0.021666 0.626E-04 9576.4232
77 -231.543084 0.353E-03 0.724833 0.231E-02 0.021675 0.625E-04 9733.7605
78 -231.543142 0.353E-03 0.725115 0.230E-02 0.021687 0.628E-04 9856.3018
79 -231.543090 0.352E-03 0.724820 0.229E-02 0.021677 0.628E-04 9888.3856
80 -231.543104 0.348E-03 0.724911 0.226E-02 0.021680 0.620E-04 10038.5447
81 -231.543080 0.345E-03 0.724607 0.225E-02 0.021679 0.613E-04 10074.1616
82 -231.543055 0.342E-03 0.724431 0.223E-02 0.021677 0.606E-04 10190.3931
83 -231.543022 0.339E-03 0.724373 0.221E-02 0.021669 0.604E-04 10214.9704
84 -231.542983 0.337E-03 0.724159 0.219E-02 0.021661 0.602E-04 10324.8228
85 -231.542922 0.339E-03 0.723709 0.221E-02 0.021654 0.599E-04 10392.4702
86 -231.542867 0.339E-03 0.723507 0.219E-02 0.021641 0.605E-04 10523.0541
87 -231.542934 0.342E-03 0.723944 0.221E-02 0.021652 0.608E-04 10649.0926
88 -231.542946 0.338E-03 0.723985 0.219E-02 0.021655 0.602E-04 10665.4649
89 -231.542951 0.338E-03 0.723954 0.217E-02 0.021654 0.610E-04 10749.9888
90 -231.542947 0.334E-03 0.723967 0.215E-02 0.021652 0.603E-04 10782.8395
91 -231.542953 0.330E-03 0.724051 0.212E-02 0.021651 0.597E-04 10919.0970
92 -231.542921 0.328E-03 0.723788 0.212E-02 0.021648 0.591E-04 11013.6677
93 -231.542913 0.325E-03 0.723715 0.209E-02 0.021648 0.585E-04 11082.2283
94 -231.542895 0.322E-03 0.723656 0.207E-02 0.021644 0.580E-04 11103.1015
95 -231.542895 0.318E-03 0.723688 0.205E-02 0.021642 0.574E-04 11129.5289
96 -231.542868 0.316E-03 0.723387 0.205E-02 0.021641 0.568E-04 11226.7719
97 -231.542867 0.313E-03 0.723564 0.204E-02 0.021635 0.565E-04 11355.6970
98 -231.542837 0.311E-03 0.723280 0.204E-02 0.021633 0.560E-04 11399.9635
99 -231.542849 0.308E-03 0.723394 0.202E-02 0.021634 0.554E-04 11407.9618
100 -231.542817 0.307E-03 0.723142 0.202E-02 0.021630 0.550E-04 11467.0525
101 -231.542837 0.304E-03 0.723338 0.201E-02 0.021631 0.545E-04 11500.5155
102 -231.542807 0.303E-03 0.723141 0.200E-02 0.021627 0.541E-04 11516.5187
103 -231.542770 0.302E-03 0.723074 0.198E-02 0.021616 0.548E-04 11641.1189
104 -231.542848 0.309E-03 0.723529 0.197E-02 0.021629 0.578E-04 11781.3478
105 -231.542813 0.309E-03 0.723371 0.196E-02 0.021620 0.579E-04 11907.4706
106 -231.542830 0.306E-03 0.723436 0.194E-02 0.021624 0.574E-04 11925.2004
107 -231.542801 0.305E-03 0.723255 0.193E-02 0.021620 0.570E-04 11957.8620
108 -231.542791 0.302E-03 0.723151 0.191E-02 0.021618 0.565E-04 11983.9688
109 -231.542781 0.299E-03 0.723052 0.190E-02 0.021616 0.560E-04 12022.8798
110 -231.542792 0.297E-03 0.723201 0.189E-02 0.021616 0.555E-04 12108.4041
111 -231.542796 0.294E-03 0.723125 0.187E-02 0.021619 0.551E-04 12240.2104
112 -231.542762 0.293E-03 0.722814 0.188E-02 0.021616 0.546E-04 12268.8828
113 -231.542731 0.292E-03 0.722517 0.189E-02 0.021614 0.542E-04 12387.3139
114 -231.542715 0.290E-03 0.722316 0.188E-02 0.021614 0.537E-04 12503.5713
115 -231.542715 0.288E-03 0.722337 0.187E-02 0.021614 0.533E-04 12561.3067
116 -231.542713 0.285E-03 0.722399 0.185E-02 0.021611 0.529E-04 12574.0545
117 -231.542716 0.283E-03 0.722422 0.184E-02 0.021611 0.524E-04 12596.1873
118 -231.542680 0.283E-03 0.722299 0.182E-02 0.021602 0.528E-04 12639.5514
119 -231.542629 0.285E-03 0.721958 0.184E-02 0.021593 0.530E-04 12664.0936
120 -231.542657 0.284E-03 0.722066 0.183E-02 0.021600 0.530E-04 12796.5932
121 -231.542650 0.282E-03 0.722131 0.181E-02 0.021596 0.527E-04 12813.8889
122 -231.542619 0.281E-03 0.721887 0.183E-02 0.021593 0.518E-04 12887.5028
123 -231.542585 0.281E-03 0.721656 0.183E-02 0.021588 0.516E-04 13020.1034
124 -231.542612 0.280E-03 0.721872 0.183E-02 0.021592 0.513E-04 13152.2887
125 -231.542625 0.278E-03 0.721940 0.181E-02 0.021595 0.510E-04 13274.0498
126 -231.542634 0.276E-03 0.721932 0.180E-02 0.021599 0.508E-04 13401.5051
127 -231.542639 0.273E-03 0.721955 0.178E-02 0.021601 0.504E-04 13427.7721
128 -231.542685 0.275E-03 0.722165 0.178E-02 0.021609 0.507E-04 13528.3007
129 -231.542708 0.274E-03 0.722390 0.178E-02 0.021612 0.504E-04 13553.5345
130 -231.542771 0.279E-03 0.722750 0.180E-02 0.021623 0.512E-04 13557.2217
131 -231.542757 0.277E-03 0.722642 0.179E-02 0.021621 0.508E-04 13645.8164
132 -231.542767 0.275E-03 0.722844 0.179E-02 0.021620 0.505E-04 13687.0739
133 -231.542772 0.273E-03 0.722843 0.178E-02 0.021622 0.502E-04 13717.5764
134 -231.542742 0.273E-03 0.722592 0.178E-02 0.021620 0.499E-04 13831.6207
135 -231.542719 0.272E-03 0.722543 0.177E-02 0.021613 0.500E-04 13871.8993
136 -231.542766 0.274E-03 0.722799 0.178E-02 0.021622 0.504E-04 13944.3354
137 -231.542813 0.276E-03 0.723093 0.179E-02 0.021630 0.507E-04 14072.7005
138 -231.542834 0.275E-03 0.723143 0.178E-02 0.021635 0.506E-04 14178.6169
139 -231.542799 0.275E-03 0.722918 0.178E-02 0.021630 0.505E-04 14219.1922
140 -231.542742 0.279E-03 0.722593 0.179E-02 0.021620 0.511E-04 14237.2548
141 -231.542762 0.276E-03 0.722751 0.179E-02 0.021622 0.499E-04 14280.1813
142 -231.542746 0.275E-03 0.722646 0.178E-02 0.021620 0.496E-04 14370.7371
143 -231.542734 0.273E-03 0.722653 0.176E-02 0.021616 0.494E-04 14488.8522
144 -231.542685 0.276E-03 0.722292 0.179E-02 0.021609 0.496E-04 14538.8740
145 -231.542713 0.275E-03 0.722463 0.178E-02 0.021613 0.494E-04 14569.9692
146 -231.542748 0.275E-03 0.722664 0.178E-02 0.021619 0.494E-04 14631.4140
147 -231.542743 0.274E-03 0.722614 0.177E-02 0.021619 0.491E-04 14733.7685
148 -231.542743 0.272E-03 0.722688 0.176E-02 0.021617 0.488E-04 14776.8186
149 -231.542775 0.272E-03 0.722910 0.176E-02 0.021622 0.488E-04 14881.1715
150 -231.542764 0.270E-03 0.722827 0.175E-02 0.021621 0.485E-04 14902.4339
151 -231.542782 0.269E-03 0.722921 0.174E-02 0.021625 0.483E-04 14954.2891
152 -231.542774 0.267E-03 0.722838 0.174E-02 0.021624 0.480E-04 15078.9504
153 -231.542784 0.266E-03 0.722969 0.173E-02 0.021624 0.477E-04 15161.0058
154 -231.542792 0.264E-03 0.723064 0.172E-02 0.021625 0.474E-04 15263.1913
155 -231.542788 0.263E-03 0.723055 0.171E-02 0.021624 0.471E-04 15384.8594
156 -231.542860 0.261E-03 0.723658 0.169E-02 0.021630 0.473E-04 15438.1487
157 -231.542872 0.260E-03 0.723712 0.168E-02 0.021632 0.471E-04 15505.4996
158 -231.542894 0.259E-03 0.723894 0.168E-02 0.021635 0.468E-04 15535.2990
159 -231.542938 0.261E-03 0.724272 0.171E-02 0.021639 0.467E-04 15619.1992
160 -231.542972 0.262E-03 0.724543 0.172E-02 0.021643 0.466E-04 15695.3783
161 -231.542953 0.261E-03 0.724446 0.171E-02 0.021639 0.465E-04 15714.7037
162 -231.542961 0.259E-03 0.724560 0.170E-02 0.021639 0.462E-04 15747.5505
163 -231.542981 0.259E-03 0.724705 0.170E-02 0.021642 0.460E-04 15858.7243
164 -231.542950 0.259E-03 0.724555 0.170E-02 0.021636 0.461E-04 15866.3058
165 -231.542979 0.259E-03 0.724808 0.170E-02 0.021639 0.460E-04 15931.5838
166 -231.542991 0.258E-03 0.724846 0.169E-02 0.021642 0.458E-04 15947.0127
167 -231.543024 0.258E-03 0.724998 0.169E-02 0.021649 0.460E-04 15985.7698
168 -231.543009 0.257E-03 0.724895 0.168E-02 0.021647 0.458E-04 16052.0296
169 -231.542983 0.257E-03 0.724737 0.168E-02 0.021643 0.458E-04 16150.4124
170 -231.543007 0.257E-03 0.724903 0.168E-02 0.021646 0.456E-04 16259.9010
171 -231.542921 0.260E-03 0.724336 0.169E-02 0.021634 0.463E-04 16354.4012
172 -231.542933 0.259E-03 0.724381 0.168E-02 0.021636 0.461E-04 16469.9779
173 -231.542964 0.259E-03 0.724608 0.169E-02 0.021640 0.461E-04 16490.4028
174 -231.543010 0.261E-03 0.724828 0.170E-02 0.021650 0.468E-04 16571.5448
175 -231.543024 0.260E-03 0.724948 0.169E-02 0.021651 0.465E-04 16668.1888
176 -231.543043 0.260E-03 0.725005 0.168E-02 0.021657 0.465E-04 16713.4786
177 -231.543090 0.262E-03 0.725334 0.170E-02 0.021664 0.468E-04 16768.5593
178 -231.543074 0.261E-03 0.725235 0.170E-02 0.021661 0.466E-04 16776.4699
179 -231.543087 0.260E-03 0.725329 0.169E-02 0.021663 0.464E-04 16810.2688
180 -231.543112 0.260E-03 0.725382 0.168E-02 0.021670 0.467E-04 16828.9265
181 -231.543106 0.259E-03 0.725323 0.167E-02 0.021670 0.464E-04 16932.3711
182 -231.543123 0.258E-03 0.725448 0.167E-02 0.021672 0.462E-04 17036.1079
183 -231.543119 0.256E-03 0.725370 0.166E-02 0.021673 0.460E-04 17049.4711
184 -231.543116 0.255E-03 0.725346 0.165E-02 0.021672 0.457E-04 17071.1962
185 -231.543115 0.253E-03 0.725373 0.164E-02 0.021671 0.455E-04 17094.8001
186 -231.543116 0.252E-03 0.725409 0.164E-02 0.021671 0.453E-04 17149.8860
187 -231.543115 0.251E-03 0.725437 0.163E-02 0.021670 0.450E-04 17182.3687
188 -231.543114 0.249E-03 0.725399 0.162E-02 0.021670 0.448E-04 17247.9608
189 -231.543110 0.248E-03 0.725351 0.161E-02 0.021670 0.446E-04 17311.2975
190 -231.543106 0.247E-03 0.725291 0.161E-02 0.021671 0.443E-04 17393.5286
191 -231.543102 0.246E-03 0.725230 0.161E-02 0.021672 0.440E-04 17452.4315
192 -231.543073 0.247E-03 0.725051 0.161E-02 0.021667 0.441E-04 17504.0691
193 -231.543079 0.246E-03 0.725045 0.160E-02 0.021670 0.439E-04 17550.9089
194 -231.543064 0.245E-03 0.724949 0.159E-02 0.021667 0.438E-04 17660.2255
195 -231.543068 0.243E-03 0.724965 0.159E-02 0.021668 0.435E-04 17683.0892
196 -231.543061 0.242E-03 0.724883 0.158E-02 0.021668 0.433E-04 17702.6339
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.166797696542648E-002
-------
.. >>>>> [ RES MEM : 7.557331 GB ] [ VIRT MEM : 18.881084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26925.557969 s ] [ CPU TIME: 3415164.848073 s ] <<<<< ..
* Number of generators 5242876
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.627541 GB ] [ VIRT MEM : 18.959194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26925.683688 s ] [ CPU TIME: 3415164.973673 s ] <<<<< ..
* Number of selectors 5242876
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8545072421149295
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.42143396
# PT2 -0.12162700 0.00024232
# rPT2 -0.11904748 0.00023718
#
# E+PT2 -231.54306096 0.00024232
# E+rPT2 -231.54048144 0.00023718
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.593140440696316E-003
E = -231.421433955454
Variance = 0.724882565006309 +/- 1.580082158950127E-003
PT norm = 0.147200465235088 +/- 1.471685075760969E-004
PT2 = -0.121627003153121 +/- 2.423165733893978E-004
rPT2 = -0.119047484990554 +/- 2.371774185475893E-004
E+PT2 = -231.543060958607 +/- 2.423165733893978E-004
E+rPT2 = -231.540481440445 +/- 2.371774185475893E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.153233454636
Vee = 278.716031084761
Vecp = 0.000000000000000E+000
T = 231.135949949427
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1243 -231.58466912
-0.1287 -231.59556818
-0.1344 -231.59228463
-0.1437 -231.59132886
-0.1745 -231.57622376
-0.2235 -231.57411834
-0.2848 -231.57196271
=========== ===================
* Number of unique alpha determinants 565593
* Number of unique beta determinants 564200
.. >>>>> [ RES MEM : 8.049866 GB ] [ VIRT MEM : 20.657879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27049.934375 s ] [ CPU TIME: 3428845.307857 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) 17.65640390664339
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -231.4214339555 0.005593 0.172E-02
1 -231.4290927496 0.006033 0.190E-03
2 -231.4292789991 0.005901 0.129E-04
3 -231.4293290387 0.005950 0.340E-05
4 -231.4293390078 0.005923 0.673E-06
5 -231.4293407673 0.005889 0.937E-07
6 -231.4293410225 0.005884 0.123E-07
7 -231.4293410552 0.005884 0.158E-08
8 -231.4293410597 0.005885 0.233E-09
9 -231.4293410603 0.005886 0.353E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.452145 GB ] [ VIRT MEM : 34.665699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28056.140376 s ] [ CPU TIME: 3544124.495544 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.905212 GB ] [ VIRT MEM : 20.485992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28057.155211 s ] [ CPU TIME: 3544134.036126 s ] <<<<< ..
* Energy of state 1 -231.4293410603096
* S^2 of state 1 0.5885848093441974E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.896839 GB ] [ VIRT MEM : 20.485992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28112.673498 s ] [ CPU TIME: 3544759.152164 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.389683 GB ] [ VIRT MEM : 18.855118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28116.274592 s ] [ CPU TIME: 3544990.536373 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4293410603096
.. >>>>> [ RES MEM : 8.259628 GB ] [ VIRT MEM : 19.730129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28120.771372 s ] [ CPU TIME: 3545477.166274 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.259628 GB ] [ VIRT MEM : 19.730129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28121.075725 s ] [ CPU TIME: 3545477.470437 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 870
* Number of tasks 13713692
* Number of fragmented tasks 54582
* Number of threads for PT2 128
* Memory (Gb) 73.18246508929879
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -231.544017 0.170E-02 0.692953 0.121E-01 0.020065 0.540E-03 445.1370
4 -231.544971 0.155E-02 0.699579 0.109E-01 0.020219 0.398E-03 500.9611
5 -231.545793 0.146E-02 0.706198 0.109E-01 0.020345 0.330E-03 551.6252
6 -231.545609 0.119E-02 0.705825 0.877E-02 0.020290 0.272E-03 599.5081
7 -231.545371 0.103E-02 0.705225 0.736E-02 0.020218 0.240E-03 644.8520
8 -231.545365 0.887E-03 0.703378 0.662E-02 0.020266 0.212E-03 726.7870
9 -231.545260 0.786E-03 0.700897 0.635E-02 0.020311 0.192E-03 768.3453
10 -231.544498 0.105E-02 0.696256 0.740E-02 0.020186 0.214E-03 771.9655
11 -231.544787 0.987E-03 0.698418 0.702E-02 0.020228 0.197E-03 819.0525
12 -231.544784 0.899E-03 0.699363 0.647E-02 0.020202 0.182E-03 863.3115
13 -231.544834 0.827E-03 0.700504 0.605E-02 0.020182 0.168E-03 910.3387
14 -231.544277 0.952E-03 0.697050 0.661E-02 0.020087 0.183E-03 944.1800
15 -231.544273 0.885E-03 0.696240 0.620E-02 0.020111 0.172E-03 982.0949
16 -231.544309 0.828E-03 0.695755 0.581E-02 0.020145 0.165E-03 986.6239
17 -231.544714 0.879E-03 0.699394 0.659E-02 0.020185 0.160E-03 1021.4420
18 -231.544800 0.833E-03 0.699933 0.623E-02 0.020207 0.152E-03 1067.8454
19 -231.544780 0.787E-03 0.700128 0.589E-02 0.020193 0.144E-03 1108.6561
20 -231.544865 0.753E-03 0.699895 0.559E-02 0.020224 0.141E-03 1152.8727
21 -231.545077 0.747E-03 0.700664 0.537E-02 0.020274 0.143E-03 1168.7212
22 -231.545076 0.712E-03 0.700793 0.512E-02 0.020268 0.136E-03 1207.1701
23 -231.544954 0.691E-03 0.700173 0.493E-02 0.020247 0.132E-03 1248.1379
24 -231.544767 0.688E-03 0.699254 0.481E-02 0.020208 0.132E-03 1270.4218
25 -231.544726 0.661E-03 0.698444 0.468E-02 0.020217 0.127E-03 1298.0465
26 -231.544902 0.659E-03 0.698984 0.453E-02 0.020266 0.132E-03 1310.3779
27 -231.545108 0.667E-03 0.700533 0.463E-02 0.020292 0.129E-03 1357.6739
28 -231.545087 0.643E-03 0.700377 0.446E-02 0.020287 0.125E-03 1387.8912
29 -231.544926 0.641E-03 0.699411 0.441E-02 0.020257 0.124E-03 1444.7260
30 -231.544743 0.646E-03 0.698175 0.444E-02 0.020229 0.123E-03 1475.1538
31 -231.544590 0.641E-03 0.697340 0.432E-02 0.020202 0.122E-03 1520.2477
32 -231.544588 0.620E-03 0.697275 0.418E-02 0.020204 0.118E-03 1548.2321
33 -231.544444 0.618E-03 0.696331 0.416E-02 0.020179 0.117E-03 1570.1286
34 -231.544552 0.610E-03 0.696886 0.407E-02 0.020199 0.116E-03 1613.0800
35 -231.544551 0.592E-03 0.697435 0.399E-02 0.020185 0.113E-03 1640.5818
36 -231.544574 0.575E-03 0.697438 0.388E-02 0.020191 0.110E-03 1680.9316
37 -231.544587 0.560E-03 0.697677 0.378E-02 0.020189 0.107E-03 1688.7062
38 -231.544617 0.545E-03 0.697966 0.369E-02 0.020192 0.104E-03 1720.4289
39 -231.544610 0.526E-03 0.698175 0.358E-02 0.020184 0.998E-04 1740.0844
40 -231.544541 0.517E-03 0.697579 0.354E-02 0.020177 0.975E-04 1766.4401
41 -231.544471 0.509E-03 0.696821 0.353E-02 0.020174 0.951E-04 1801.9526
42 -231.544356 0.511E-03 0.696073 0.353E-02 0.020157 0.944E-04 1836.9370
43 -231.544405 0.501E-03 0.696276 0.345E-02 0.020167 0.928E-04 1885.2094
44 -231.544386 0.490E-03 0.696074 0.338E-02 0.020166 0.907E-04 1896.9677
45 -231.544312 0.484E-03 0.695792 0.331E-02 0.020148 0.906E-04 1920.9435
46 -231.544260 0.477E-03 0.695542 0.325E-02 0.020138 0.891E-04 1931.0965
47 -231.544379 0.481E-03 0.696470 0.331E-02 0.020155 0.887E-04 1970.8044
48 -231.544449 0.477E-03 0.696906 0.327E-02 0.020167 0.877E-04 1981.5279
49 -231.544474 0.467E-03 0.697131 0.318E-02 0.020167 0.863E-04 2012.5770
50 -231.544550 0.463E-03 0.697651 0.316E-02 0.020180 0.855E-04 2049.0153
51 -231.544528 0.455E-03 0.697511 0.310E-02 0.020176 0.839E-04 2072.4183
52 -231.544402 0.464E-03 0.696533 0.320E-02 0.020160 0.838E-04 2101.6653
53 -231.544359 0.457E-03 0.696056 0.317E-02 0.020156 0.823E-04 2111.4358
54 -231.544547 0.486E-03 0.697205 0.332E-02 0.020188 0.867E-04 2158.3706
55 -231.544680 0.496E-03 0.698016 0.336E-02 0.020211 0.882E-04 2174.9645
56 -231.544597 0.494E-03 0.697583 0.333E-02 0.020194 0.882E-04 2179.7334
57 -231.544517 0.486E-03 0.697302 0.325E-02 0.020175 0.879E-04 2185.2713
58 -231.544497 0.478E-03 0.696928 0.322E-02 0.020177 0.863E-04 2226.5534
59 -231.544565 0.475E-03 0.697269 0.318E-02 0.020190 0.860E-04 2228.9191
60 -231.544541 0.468E-03 0.697187 0.313E-02 0.020183 0.848E-04 2249.2680
61 -231.544477 0.465E-03 0.696688 0.312E-02 0.020174 0.839E-04 2269.8968
62 -231.544497 0.457E-03 0.696961 0.308E-02 0.020174 0.826E-04 2278.9547
63 -231.544435 0.454E-03 0.696588 0.305E-02 0.020162 0.820E-04 2310.6265
64 -231.544416 0.448E-03 0.696436 0.301E-02 0.020159 0.808E-04 2318.3801
65 -231.544493 0.447E-03 0.696633 0.297E-02 0.020181 0.824E-04 2330.4353
67 -231.544412 0.438E-03 0.696177 0.292E-02 0.020165 0.807E-04 2347.6914
68 -231.544368 0.435E-03 0.696040 0.288E-02 0.020153 0.808E-04 2376.5042
69 -231.544336 0.430E-03 0.695946 0.284E-02 0.020145 0.800E-04 2419.1753
71 -231.544330 0.418E-03 0.695984 0.276E-02 0.020141 0.779E-04 2448.4663
72 -231.544272 0.417E-03 0.695443 0.278E-02 0.020135 0.770E-04 2449.6103
73 -231.544247 0.412E-03 0.695304 0.274E-02 0.020132 0.760E-04 2487.7125
74 -231.544212 0.407E-03 0.695049 0.272E-02 0.020126 0.752E-04 2489.8121
75 -231.544166 0.405E-03 0.694733 0.270E-02 0.020118 0.746E-04 2507.8445
76 -231.544160 0.399E-03 0.694548 0.267E-02 0.020121 0.736E-04 2525.4906
77 -231.544109 0.397E-03 0.694195 0.265E-02 0.020113 0.730E-04 2556.4646
78 -231.544128 0.392E-03 0.694421 0.263E-02 0.020113 0.720E-04 2583.1689
79 -231.544090 0.389E-03 0.694226 0.260E-02 0.020105 0.716E-04 2589.0164
80 -231.544241 0.413E-03 0.695034 0.269E-02 0.020134 0.764E-04 2639.4968
82 -231.544338 0.410E-03 0.695378 0.264E-02 0.020157 0.765E-04 2676.8591
83 -231.544314 0.405E-03 0.695408 0.261E-02 0.020148 0.761E-04 2679.4720
84 -231.544343 0.401E-03 0.695455 0.258E-02 0.020157 0.758E-04 2711.5993
85 -231.544347 0.397E-03 0.695432 0.255E-02 0.020159 0.749E-04 2739.7079
86 -231.544279 0.398E-03 0.695083 0.254E-02 0.020145 0.752E-04 2759.5192
87 -231.544325 0.396E-03 0.695489 0.255E-02 0.020149 0.744E-04 2781.2106
88 -231.544317 0.391E-03 0.695431 0.252E-02 0.020148 0.736E-04 2789.2642
89 -231.544309 0.387E-03 0.695288 0.250E-02 0.020149 0.728E-04 2801.7783
90 -231.544298 0.381E-03 0.695367 0.247E-02 0.020143 0.713E-04 2847.8910
92 -231.544345 0.376E-03 0.695534 0.242E-02 0.020153 0.705E-04 2874.3860
94 -231.544419 0.372E-03 0.696096 0.241E-02 0.020161 0.696E-04 2892.8359
95 -231.544456 0.370E-03 0.696315 0.239E-02 0.020167 0.691E-04 2900.0588
96 -231.544456 0.366E-03 0.696220 0.237E-02 0.020169 0.684E-04 2926.1727
97 -231.544428 0.363E-03 0.695930 0.236E-02 0.020168 0.677E-04 2952.1095
98 -231.544366 0.365E-03 0.695573 0.236E-02 0.020157 0.679E-04 2976.3787
100 -231.544395 0.361E-03 0.695726 0.234E-02 0.020163 0.671E-04 2988.6128
101 -231.544386 0.358E-03 0.695675 0.232E-02 0.020161 0.664E-04 2990.1558
103 -231.544335 0.353E-03 0.695202 0.230E-02 0.020156 0.652E-04 3028.0760
104 -231.544296 0.352E-03 0.694960 0.229E-02 0.020150 0.649E-04 3064.3333
105 -231.544337 0.351E-03 0.695319 0.230E-02 0.020154 0.644E-04 3082.0260
106 -231.544394 0.347E-03 0.695600 0.226E-02 0.020166 0.638E-04 3085.9398
107 -231.544414 0.344E-03 0.695668 0.224E-02 0.020171 0.634E-04 3096.5393
108 -231.544424 0.341E-03 0.695680 0.222E-02 0.020175 0.629E-04 3102.1091
109 -231.544406 0.338E-03 0.695719 0.220E-02 0.020167 0.628E-04 3112.6414
110 -231.544386 0.336E-03 0.695576 0.219E-02 0.020164 0.623E-04 3136.6734
111 -231.544396 0.333E-03 0.695550 0.217E-02 0.020168 0.619E-04 3151.7263
112 -231.544400 0.330E-03 0.695527 0.215E-02 0.020170 0.614E-04 3155.6978
113 -231.544383 0.327E-03 0.695422 0.213E-02 0.020167 0.609E-04 3189.9874
114 -231.544405 0.325E-03 0.695697 0.213E-02 0.020168 0.603E-04 3208.6968
115 -231.544381 0.323E-03 0.695506 0.212E-02 0.020164 0.599E-04 3226.9931
116 -231.544379 0.321E-03 0.695512 0.210E-02 0.020164 0.594E-04 3229.7989
117 -231.544375 0.318E-03 0.695521 0.208E-02 0.020163 0.589E-04 3235.3076
118 -231.544350 0.316E-03 0.695314 0.208E-02 0.020160 0.585E-04 3253.2207
120 -231.544387 0.313E-03 0.695629 0.208E-02 0.020163 0.576E-04 3273.9159
121 -231.544409 0.311E-03 0.695904 0.208E-02 0.020163 0.571E-04 3278.0076
122 -231.544494 0.320E-03 0.696470 0.214E-02 0.020177 0.581E-04 3300.7211
123 -231.544506 0.318E-03 0.696560 0.212E-02 0.020178 0.577E-04 3324.2393
124 -231.544495 0.316E-03 0.696542 0.210E-02 0.020175 0.573E-04 3353.8734
125 -231.544550 0.318E-03 0.696831 0.211E-02 0.020186 0.580E-04 3377.0956
126 -231.544514 0.323E-03 0.696586 0.213E-02 0.020181 0.589E-04 3406.0483
128 -231.544459 0.321E-03 0.696143 0.212E-02 0.020175 0.582E-04 3429.0434
129 -231.544421 0.321E-03 0.695905 0.212E-02 0.020169 0.580E-04 3442.8608
131 -231.544440 0.317E-03 0.696130 0.210E-02 0.020169 0.572E-04 3465.3816
132 -231.544465 0.315E-03 0.696289 0.209E-02 0.020173 0.569E-04 3478.9058
134 -231.544431 0.314E-03 0.696114 0.207E-02 0.020167 0.566E-04 3494.8614
135 -231.544441 0.312E-03 0.696173 0.205E-02 0.020168 0.562E-04 3530.8204
136 -231.544518 0.319E-03 0.696653 0.210E-02 0.020181 0.573E-04 3564.4904
138 -231.544552 0.316E-03 0.696945 0.208E-02 0.020185 0.568E-04 3572.3097
139 -231.544500 0.318E-03 0.696563 0.210E-02 0.020178 0.568E-04 3588.2950
140 -231.544547 0.319E-03 0.696804 0.210E-02 0.020187 0.571E-04 3626.6754
143 -231.544521 0.314E-03 0.696642 0.205E-02 0.020183 0.563E-04 3662.2271
144 -231.544514 0.311E-03 0.696648 0.203E-02 0.020181 0.560E-04 3663.6078
146 -231.544485 0.308E-03 0.696401 0.202E-02 0.020177 0.553E-04 3669.5210
147 -231.544561 0.316E-03 0.696893 0.207E-02 0.020190 0.565E-04 3701.3809
148 -231.544541 0.314E-03 0.696741 0.206E-02 0.020188 0.561E-04 3715.9748
149 -231.544534 0.312E-03 0.696786 0.205E-02 0.020185 0.558E-04 3727.6499
150 -231.544537 0.310E-03 0.696848 0.203E-02 0.020184 0.555E-04 3736.8060
151 -231.544571 0.310E-03 0.697110 0.204E-02 0.020188 0.552E-04 3749.1504
152 -231.544612 0.310E-03 0.697353 0.204E-02 0.020196 0.554E-04 3778.0167
153 -231.544666 0.313E-03 0.697594 0.204E-02 0.020207 0.562E-04 3809.3127
154 -231.544648 0.312E-03 0.697483 0.203E-02 0.020203 0.560E-04 3817.5635
155 -231.544702 0.314E-03 0.697815 0.204E-02 0.020213 0.564E-04 3841.3451
156 -231.544712 0.312E-03 0.697916 0.203E-02 0.020213 0.560E-04 3859.6391
157 -231.544730 0.311E-03 0.698104 0.202E-02 0.020214 0.559E-04 3867.0045
158 -231.544708 0.310E-03 0.698019 0.201E-02 0.020209 0.558E-04 3872.1189
159 -231.544750 0.311E-03 0.698280 0.202E-02 0.020215 0.558E-04 3882.9584
160 -231.544736 0.309E-03 0.698206 0.201E-02 0.020213 0.555E-04 3902.5568
161 -231.544732 0.307E-03 0.698171 0.199E-02 0.020212 0.552E-04 3914.6176
162 -231.544720 0.305E-03 0.698094 0.198E-02 0.020210 0.549E-04 3975.7009
167 -231.544734 0.298E-03 0.698140 0.193E-02 0.020213 0.536E-04 3993.1360
168 -231.544690 0.299E-03 0.697896 0.193E-02 0.020205 0.538E-04 4002.4670
169 -231.544663 0.299E-03 0.697714 0.193E-02 0.020201 0.537E-04 4022.0350
170 -231.544670 0.297E-03 0.697709 0.192E-02 0.020203 0.534E-04 4095.9981
172 -231.544663 0.294E-03 0.697792 0.190E-02 0.020198 0.530E-04 4113.5873
174 -231.544633 0.289E-03 0.697444 0.188E-02 0.020198 0.519E-04 4117.2387
175 -231.544638 0.288E-03 0.697431 0.187E-02 0.020200 0.517E-04 4144.7641
177 -231.544618 0.285E-03 0.697346 0.185E-02 0.020195 0.512E-04 4163.4337
181 -231.544680 0.281E-03 0.697725 0.182E-02 0.020206 0.504E-04 4190.7293
182 -231.544706 0.280E-03 0.697975 0.183E-02 0.020208 0.502E-04 4208.2875
183 -231.544691 0.279E-03 0.697875 0.182E-02 0.020206 0.500E-04 4222.2163
185 -231.544659 0.278E-03 0.697674 0.181E-02 0.020201 0.497E-04 4223.7498
186 -231.544655 0.276E-03 0.697604 0.180E-02 0.020201 0.494E-04 4245.5025
188 -231.544645 0.275E-03 0.697464 0.180E-02 0.020202 0.491E-04 4254.4293
189 -231.544646 0.274E-03 0.697475 0.180E-02 0.020201 0.488E-04 4266.1095
190 -231.544644 0.273E-03 0.697555 0.179E-02 0.020199 0.486E-04 4284.8670
191 -231.544626 0.272E-03 0.697437 0.178E-02 0.020196 0.484E-04 4293.9003
192 -231.544629 0.270E-03 0.697463 0.177E-02 0.020197 0.482E-04 4313.0991
193 -231.544672 0.272E-03 0.697774 0.179E-02 0.020203 0.483E-04 4322.8663
194 -231.544699 0.272E-03 0.697937 0.179E-02 0.020207 0.482E-04 4348.8612
195 -231.544665 0.270E-03 0.697697 0.177E-02 0.020203 0.480E-04 4350.8852
196 -231.544653 0.269E-03 0.697663 0.176E-02 0.020200 0.479E-04 4353.0631
197 -231.544661 0.268E-03 0.697667 0.175E-02 0.020203 0.477E-04 4371.1483
198 -231.544668 0.267E-03 0.697774 0.175E-02 0.020202 0.475E-04 4394.6642
201 -231.544737 0.266E-03 0.698245 0.175E-02 0.020214 0.473E-04 4407.7606
202 -231.544730 0.265E-03 0.698197 0.174E-02 0.020213 0.471E-04 4411.1398
203 -231.544754 0.265E-03 0.698404 0.174E-02 0.020216 0.469E-04 4433.9783
204 -231.544754 0.264E-03 0.698394 0.174E-02 0.020216 0.467E-04 4436.8285
205 -231.544743 0.263E-03 0.698349 0.173E-02 0.020213 0.466E-04 4443.2397
206 -231.544730 0.262E-03 0.698213 0.172E-02 0.020212 0.464E-04 4450.1585
207 -231.544753 0.261E-03 0.698299 0.172E-02 0.020218 0.465E-04 4528.1608
214 -231.544734 0.256E-03 0.698129 0.168E-02 0.020215 0.453E-04 4530.7588
215 -231.544731 0.255E-03 0.698112 0.167E-02 0.020214 0.451E-04 4543.6375
216 -231.544780 0.258E-03 0.698385 0.169E-02 0.020223 0.458E-04 4597.4712
219 -231.544792 0.257E-03 0.698392 0.167E-02 0.020227 0.456E-04 4603.0419
220 -231.544802 0.256E-03 0.698469 0.167E-02 0.020229 0.454E-04 4618.9560
222 -231.544762 0.255E-03 0.698198 0.166E-02 0.020223 0.453E-04 4625.6945
223 -231.544762 0.254E-03 0.698169 0.166E-02 0.020224 0.452E-04 4631.8442
224 -231.544746 0.254E-03 0.698080 0.165E-02 0.020221 0.451E-04 4643.3087
226 -231.544759 0.252E-03 0.698122 0.164E-02 0.020224 0.447E-04 4661.7845
227 -231.544747 0.251E-03 0.697993 0.164E-02 0.020223 0.446E-04 4676.8402
228 -231.544730 0.250E-03 0.697839 0.164E-02 0.020221 0.444E-04 4709.9975
229 -231.544707 0.250E-03 0.697738 0.163E-02 0.020216 0.445E-04 4711.8530
230 -231.544720 0.249E-03 0.697850 0.163E-02 0.020218 0.443E-04 4726.8069
231 -231.544742 0.249E-03 0.697969 0.163E-02 0.020223 0.444E-04 4739.3142
232 -231.544728 0.249E-03 0.697909 0.162E-02 0.020220 0.443E-04 4748.9050
234 -231.544739 0.245E-03 0.698072 0.159E-02 0.020218 0.438E-04 4763.4712
236 -231.544741 0.243E-03 0.698156 0.158E-02 0.020216 0.435E-04 4778.0848
239 -231.544740 0.241E-03 0.698118 0.156E-02 0.020217 0.430E-04 4789.4418
240 -231.544739 0.240E-03 0.698109 0.156E-02 0.020216 0.428E-04 4794.1194
241 -231.544741 0.239E-03 0.698157 0.155E-02 0.020215 0.427E-04 4803.6812
242 -231.544718 0.239E-03 0.697971 0.156E-02 0.020212 0.426E-04 4813.0487
243 -231.544707 0.238E-03 0.697955 0.155E-02 0.020209 0.425E-04 4816.3752
244 -231.544722 0.237E-03 0.698088 0.155E-02 0.020211 0.423E-04 4849.6981
247 -231.544755 0.236E-03 0.698159 0.153E-02 0.020220 0.425E-04 4858.7905
248 -231.544766 0.236E-03 0.698252 0.153E-02 0.020221 0.424E-04 4874.4975
250 -231.544795 0.235E-03 0.698413 0.152E-02 0.020226 0.422E-04 4881.0775
251 -231.544767 0.235E-03 0.698226 0.153E-02 0.020222 0.423E-04 4906.0689
252 -231.544783 0.235E-03 0.698377 0.153E-02 0.020224 0.421E-04 4921.1976
253 -231.544779 0.234E-03 0.698373 0.152E-02 0.020223 0.420E-04 4922.6331
254 -231.544776 0.233E-03 0.698306 0.152E-02 0.020223 0.418E-04 4940.0817
255 -231.544787 0.233E-03 0.698377 0.151E-02 0.020225 0.417E-04 4944.4931
257 -231.544818 0.232E-03 0.698492 0.151E-02 0.020234 0.414E-04 4976.0720
258 -231.544808 0.231E-03 0.698414 0.150E-02 0.020233 0.413E-04 4982.1798
259 -231.544840 0.233E-03 0.698659 0.152E-02 0.020237 0.413E-04 4997.6092
260 -231.544826 0.232E-03 0.698596 0.151E-02 0.020234 0.412E-04 5009.5700
261 -231.544826 0.231E-03 0.698594 0.151E-02 0.020234 0.411E-04 5019.8982
262 -231.544816 0.231E-03 0.698531 0.150E-02 0.020232 0.410E-04 5022.0855
263 -231.544816 0.230E-03 0.698558 0.150E-02 0.020231 0.408E-04 5044.1052
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.023148793518526E-002
-------
.. >>>>> [ RES MEM : 10.018539 GB ] [ VIRT MEM : 21.632648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33209.965802 s ] [ CPU TIME: 4121066.429184 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.584080 GB ] [ VIRT MEM : 21.044659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33210.292043 s ] [ CPU TIME: 4121066.755033 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.42934106
# PT2 -0.11547470 0.00022966
# rPT2 -0.11318480 0.00022510
#
# E+PT2 -231.54481576 0.00022966
# E+rPT2 -231.54252586 0.00022510
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.885848093441974E-003
E = -231.429341060310
Variance = 0.698557673821808 +/- 1.496265187012871E-003
PT norm = 0.142237435069623 +/- 1.434413744434222E-004
PT2 = -0.115474696189959 +/- 2.296559978323844E-004
rPT2 = -0.113184799288703 +/- 2.251018524209422E-004
E+PT2 = -231.544815756500 +/- 2.296559978323844E-004
E+rPT2 = -231.542525859598 +/- 2.251018524209422E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818464995
Ven = -945.176970059478
Vee = 278.709577541554
Vecp = 0.000000000000000E+000
T = 231.158232992620
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1190 -231.58199534
-0.1243 -231.58319478
-0.1287 -231.58945619
-0.1344 -231.58942925
-0.1437 -231.58984385
-0.1745 -231.57787709
-0.2235 -231.57512421
=========== ===================
Wall time: 9:13:45
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