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Added outputs in output
2021-06-21 14:01:29 +02:00
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 imidazole
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 17/05/2021 24:08:59
===============
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 : imidazole
Task server running : tcp://10.131.9.72:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000270 s ] [ CPU TIME: 0.028775 s ] <<<<< ..
* mo_num 90
MO map initialized: 8386560
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016304 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041328 s ] [ CPU TIME: 0.535612 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048097 s ] [ CPU TIME: 1.399839 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067848 s ] [ CPU TIME: 3.908491 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083798 s ] [ CPU TIME: 5.934503 s ] <<<<< ..
AO map initialized : 10399080
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088597 s ] [ CPU TIME: 6.537965 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089470 s ] [ CPU TIME: 6.649378 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016727 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090241 s ] [ CPU TIME: 6.747678 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016842 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097969 s ] [ CPU TIME: 7.691393 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016880 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103265 s ] [ CPU TIME: 8.342359 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109003 s ] [ CPU TIME: 9.024055 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016907 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110249 s ] [ CPU TIME: 9.182381 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017082 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114170 s ] [ CPU TIME: 9.674588 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019562 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216906 s ] [ CPU TIME: 18.516141 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019768 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.219911 s ] [ CPU TIME: 18.902277 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019810 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.224474 s ] [ CPU TIME: 19.482509 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019825 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.275937 s ] [ CPU TIME: 26.019052 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 8.762051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280988 s ] [ CPU TIME: 26.660927 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0026 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5517294
cpu time : 250.290473000000 s
wall time : 2.20074892044067 s ( x 113.729681144127 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.111378 GB ] [ VIRT MEM : 8.890354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.287019 s ] [ CPU TIME: 256.565875 s ] <<<<< ..
Read mo_coef
Buffers : 25.31765 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.629738 GB ] [ VIRT MEM : 11.230797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.365859 s ] [ CPU TIME: 264.131019 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.629738 GB ] [ VIRT MEM : 11.230797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.366852 s ] [ CPU TIME: 264.261947 s ] <<<<< ..
9.473684 % in 2.03371405601501 s 14.6984786987305 MB
Molecular integrals provided:
Size of MO map 68.0978317260742 MB
Number of MO integrals: 4410523
cpu time : 253.524352000000 s
wall time : 2.61896395683289 s ( x 96.8032993881241 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.320995 GB ] [ VIRT MEM : 9.183617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.906259 s ] [ CPU TIME: 510.126737 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.320995 GB ] [ VIRT MEM : 9.183617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.907831 s ] [ CPU TIME: 510.325374 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.320995 GB ] [ VIRT MEM : 9.183617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.918304 s ] [ CPU TIME: 511.657216 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.320995 GB ] [ VIRT MEM : 9.183617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.919234 s ] [ CPU TIME: 511.775709 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.323959 GB ] [ VIRT MEM : 9.186604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.923006 s ] [ CPU TIME: 512.258004 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.324940 GB ] [ VIRT MEM : 9.186604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.925857 s ] [ CPU TIME: 512.621272 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.324940 GB ] [ VIRT MEM : 9.186604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.926748 s ] [ CPU TIME: 512.733113 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.950325 GB ] [ VIRT MEM : 11.306850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.061751 s ] [ CPU TIME: 530.007003 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 0.950577 GB ] [ VIRT MEM : 11.306850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.062851 s ] [ CPU TIME: 530.152147 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.950577 GB ] [ VIRT MEM : 11.306850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.075783 s ] [ CPU TIME: 531.794700 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 0.959351 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.166401 s ] [ CPU TIME: 543.168120 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.959351 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.203226 s ] [ CPU TIME: 547.885521 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.959351 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.204134 s ] [ CPU TIME: 548.000870 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.959686 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.242322 s ] [ CPU TIME: 552.888298 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.959686 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.253236 s ] [ CPU TIME: 554.274203 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.959686 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.253484 s ] [ CPU TIME: 554.307564 s ] <<<<< ..
* Nuclear repulsion energy 163.5043495712126
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.959686 GB ] [ VIRT MEM : 11.366959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.254464 s ] [ CPU TIME: 554.431425 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.965382 GB ] [ VIRT MEM : 11.373856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.266725 s ] [ CPU TIME: 555.989687 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.373584 s ] [ CPU TIME: 569.553102 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.374446 s ] [ CPU TIME: 569.662877 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.375326 s ] [ CPU TIME: 569.775273 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.376069 s ] [ CPU TIME: 569.871225 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.377005 s ] [ CPU TIME: 569.989031 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.377873 s ] [ CPU TIME: 570.099888 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.378597 s ] [ CPU TIME: 570.194664 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.379612 s ] [ CPU TIME: 570.321480 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.380552 s ] [ CPU TIME: 570.441349 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.965603 GB ] [ VIRT MEM : 11.373989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.381362 s ] [ CPU TIME: 570.544222 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.014889 GB ] [ VIRT MEM : 11.456100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.394354 s ] [ CPU TIME: 572.158104 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.015110 GB ] [ VIRT MEM : 11.456100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.401454 s ] [ CPU TIME: 573.060414 s ] <<<<< ..
* Energy of state 1 -224.8330302569430
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.015175 GB ] [ VIRT MEM : 11.456287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.769482 s ] [ CPU TIME: 619.807049 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.015175 GB ] [ VIRT MEM : 11.456287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.770211 s ] [ CPU TIME: 619.900534 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.015175 GB ] [ VIRT MEM : 11.456291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.771207 s ] [ CPU TIME: 620.027387 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.015175 GB ] [ VIRT MEM : 11.456291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.772110 s ] [ CPU TIME: 620.142762 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.016151 GB ] [ VIRT MEM : 11.459278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.772720 s ] [ CPU TIME: 620.219885 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.016376 GB ] [ VIRT MEM : 11.462357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.773903 s ] [ CPU TIME: 620.370963 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8330302569430
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.020420 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.892830 s ] [ CPU TIME: 633.470794 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.020645 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.005012 s ] [ CPU TIME: 645.727741 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.020645 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.011730 s ] [ CPU TIME: 645.728006 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.020645 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.012483 s ] [ CPU TIME: 645.728227 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.020645 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.035977 s ] [ CPU TIME: 645.728454 s ] <<<<< ..
Overlap of perturbed states:
0.183660309257357
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4221261054161204E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.83303026
# PT2 -0.65510215 0.00000000
# rPT2 -0.55345452 0.00000000
#
# E+PT2 -225.48813241 0.00000000
# E+rPT2 -225.38648478 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.833030256943
Variance = 2.46317374795991 +/- 0.000000000000000E+000
PT norm = 0.428556074810937 +/- 0.000000000000000E+000
PT2 = -0.655102153983429 +/- 0.000000000000000E+000
rPT2 = -0.553454524798967 +/- 0.000000000000000E+000
E+PT2 = -225.488132410926 +/- 0.000000000000000E+000
E+rPT2 = -225.386484781742 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.020943 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.242105 s ] [ CPU TIME: 645.934168 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 = 163.504349571213
Ven = -852.904723341584
Vee = 239.815964688356
Vecp = 0.000000000000000E+000
T = 224.751378825073
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.029949 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.495040 s ] [ CPU TIME: 677.088893 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.029953 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.499529 s ] [ CPU TIME: 677.653464 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.029953 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.503640 s ] [ CPU TIME: 678.168640 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.029953 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.554744 s ] [ CPU TIME: 684.631695 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.032173 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.571818 s ] [ CPU TIME: 686.802399 s ] <<<<< ..
* Energy of state 1 -224.8643901853193
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.032387 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.726655 s ] [ CPU TIME: 706.477096 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.032387 GB ] [ VIRT MEM : 11.465851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.727103 s ] [ CPU TIME: 706.537238 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8643901853193
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.170529205726423
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5226514232070228E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.86439019
# PT2 -0.61624862 0.00000000
# rPT2 -0.52647009 0.00000000
#
# E+PT2 -225.48063880 0.00000000
# E+rPT2 -225.39086028 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.864390185319
Variance = 2.35491142340333 +/- 0.000000000000000E+000
PT norm = 0.412951820103052 +/- 0.000000000000000E+000
PT2 = -0.616248619545154 +/- 0.000000000000000E+000
rPT2 = -0.526470092783985 +/- 0.000000000000000E+000
E+PT2 = -225.480638804864 +/- 0.000000000000000E+000
E+rPT2 = -225.390860278103 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.940272196597
Vee = 239.767401782138
Vecp = 0.000000000000000E+000
T = 224.804130657927
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5535 -225.47622683
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.040085 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.288026 s ] [ CPU TIME: 774.071910 s ] <<<<< ..
* Energy of state 1 -224.8980589097786
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.040173 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.697640 s ] [ CPU TIME: 808.427316 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.040173 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.698123 s ] [ CPU TIME: 808.490076 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8980589097786
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.158947845375893
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1113522261112943
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.89805891
# PT2 -0.57993245 0.00000000
# rPT2 -0.50039564 0.00000000
#
# E+PT2 -225.47799136 0.00000000
# E+rPT2 -225.39845455 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.898058909779
Variance = 2.24413108177683 +/- 0.000000000000000E+000
PT norm = 0.398682637414640 +/- 0.000000000000000E+000
PT2 = -0.579932445376833 +/- 0.000000000000000E+000
rPT2 = -0.500395637034674 +/- 0.000000000000000E+000
E+PT2 = -225.477991355155 +/- 0.000000000000000E+000
E+rPT2 = -225.398454546813 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.983202267126
Vee = 239.721843854181
Vecp = 0.000000000000000E+000
T = 224.858949931953
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5265 -225.54419638
-0.5535 -225.51057579
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.041969 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.402838 s ] [ CPU TIME: 889.744764 s ] <<<<< ..
* Energy of state 1 -224.9269490948952
* S^2 of state 1 0.7373551829108676E-02
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.042042 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.827569 s ] [ CPU TIME: 938.917596 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.042042 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.828000 s ] [ CPU TIME: 938.973652 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9269490948952
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.145916505957651
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1606289154013436
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.92694909
# PT2 -0.54845703 0.00000000
# rPT2 -0.47861867 0.00000000
#
# E+PT2 -225.47540613 0.00000000
# E+rPT2 -225.40556776 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 7.373551829108676E-003
E = -224.926949094895
Variance = 2.17717080598568 +/- 0.000000000000000E+000
PT norm = 0.381990190918106 +/- 0.000000000000000E+000
PT2 = -0.548457031049871 +/- 0.000000000000000E+000
rPT2 = -0.478618667414622 +/- 0.000000000000000E+000
E+PT2 = -225.475406125945 +/- 0.000000000000000E+000
E+rPT2 = -225.405567762310 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.997044980792
Vee = 239.675365876987
Vecp = 0.000000000000000E+000
T = 224.890380437697
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5004 -225.56190346
-0.5265 -225.55227178
-0.5535 -225.52774824
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.047501 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.394876 s ] [ CPU TIME: 999.327102 s ] <<<<< ..
* Energy of state 1 -224.9567863728268
* S^2 of state 1 0.7185402832304706E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.047562 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.016684 s ] [ CPU TIME: 1076.856504 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 34
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 1.047562 GB ] [ VIRT MEM : 11.471107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.017105 s ] [ CPU TIME: 1076.913961 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9567863728268
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.136993261842146
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2099717378362660
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.95678637
# PT2 -0.51947477 0.00000000
# rPT2 -0.45688465 0.00000000
#
# E+PT2 -225.47626114 0.00000000
# E+rPT2 -225.41367102 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 7.185402832304706E-003
E = -224.956786372827
Variance = 2.08430438775380 +/- 0.000000000000000E+000
PT norm = 0.370126008059614 +/- 0.000000000000000E+000
PT2 = -0.519474766607121 +/- 0.000000000000000E+000
rPT2 = -0.456884648344769 +/- 0.000000000000000E+000
E+PT2 = -225.476261139434 +/- 0.000000000000000E+000
E+rPT2 = -225.413671021172 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.962202273336
Vee = 239.598882958498
Vecp = 0.000000000000000E+000
T = 224.902183370799
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4786 -225.58401478
-0.5004 -225.57327959
-0.5265 -225.56252172
-0.5535 -225.54222481
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.051296 GB ] [ VIRT MEM : 11.629353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.027204 s ] [ CPU TIME: 1185.731307 s ] <<<<< ..
* Energy of state 1 -224.9911147266627
* S^2 of state 1 0.5042528480034365E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.051514 GB ] [ VIRT MEM : 11.629353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.544273 s ] [ CPU TIME: 1239.772834 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 48
* Number of unique alpha determinants 47
.. >>>>> [ RES MEM : 1.051514 GB ] [ VIRT MEM : 11.629353 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.544738 s ] [ CPU TIME: 1239.830284 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9911147266627
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.125074048636979
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2659777578980682
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.99111473
# PT2 -0.48361015 0.00000000
# rPT2 -0.42984740 0.00000000
#
# E+PT2 -225.47472488 0.00000000
# E+rPT2 -225.42096212 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 5.042528480034365E-003
E = -224.991114726663
Variance = 1.98402750202935 +/- 0.000000000000000E+000
PT norm = 0.353658095675723 +/- 0.000000000000000E+000
PT2 = -0.483610151084748 +/- 0.000000000000000E+000
rPT2 = -0.429847396863023 +/- 0.000000000000000E+000
E+PT2 = -225.474724877747 +/- 0.000000000000000E+000
E+rPT2 = -225.420962123526 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -852.969328069512
Vee = 239.538328368307
Vecp = 0.000000000000000E+000
T = 224.935535403329
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4569 -225.53687854
-0.4786 -225.55621767
-0.5004 -225.56030770
-0.5265 -225.55802955
-0.5535 -225.54556712
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.058144 GB ] [ VIRT MEM : 11.807240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.415778 s ] [ CPU TIME: 1341.035250 s ] <<<<< ..
* Energy of state 1 -225.0337726408368
* S^2 of state 1 0.1026658766366793E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.058506 GB ] [ VIRT MEM : 11.807240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.259773 s ] [ CPU TIME: 1431.874263 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 84
* Number of unique alpha determinants 85
.. >>>>> [ RES MEM : 1.058514 GB ] [ VIRT MEM : 11.807240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.260373 s ] [ CPU TIME: 1431.933489 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0337726408368
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.111353322788923
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3338192029690075
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.03377264
# PT2 -0.44005755 0.00000000
# rPT2 -0.39596548 0.00000000
#
# E+PT2 -225.47383019 0.00000000
# E+rPT2 -225.42973812 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.026658766366793E-002
E = -225.033772640837
Variance = 1.84858981385270 +/- 0.000000000000000E+000
PT norm = 0.333696453066141 +/- 0.000000000000000E+000
PT2 = -0.440057553286572 +/- 0.000000000000000E+000
rPT2 = -0.395965481240704 +/- 0.000000000000000E+000
E+PT2 = -225.473830194123 +/- 0.000000000000000E+000
E+rPT2 = -225.429738122078 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.001716784267
Vee = 239.485506384085
Vecp = 0.000000000000000E+000
T = 224.978088188133
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4298 -225.53229999
-0.4569 -225.53414141
-0.4786 -225.54428261
-0.5004 -225.54955551
-0.5265 -225.55086683
-0.5535 -225.54424701
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.069027 GB ] [ VIRT MEM : 12.024616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.349323 s ] [ CPU TIME: 1632.605519 s ] <<<<< ..
* Energy of state 1 -225.0830017556264
* S^2 of state 1 0.1835873423267773E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.069191 GB ] [ VIRT MEM : 12.024616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.315808 s ] [ CPU TIME: 1711.607845 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 129
* Number of unique alpha determinants 130
.. >>>>> [ RES MEM : 1.069191 GB ] [ VIRT MEM : 12.024616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.316380 s ] [ CPU TIME: 1711.684614 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0830017556264
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
9.561716919013447E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4089482181218041
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.08300176
# PT2 -0.39214410 0.00000000
# rPT2 -0.35792073 0.00000000
#
# E+PT2 -225.47514585 0.00000000
# E+rPT2 -225.44092248 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.835873423267773E-002
E = -225.083001755626
Variance = 1.71341216054194 +/- 0.000000000000000E+000
PT norm = 0.309220259992993 +/- 0.000000000000000E+000
PT2 = -0.392144095151472 +/- 0.000000000000000E+000
rPT2 = -0.357920728315475 +/- 0.000000000000000E+000
E+PT2 = -225.475145850778 +/- 0.000000000000000E+000
E+rPT2 = -225.440922483942 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.038159520150
Vee = 239.426658976022
Vecp = 0.000000000000000E+000
T = 225.024149217289
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3960 -225.54614369
-0.4298 -225.54017264
-0.4569 -225.53874391
-0.4786 -225.54333996
-0.5004 -225.54664903
-0.5265 -225.54803760
-0.5535 -225.54412386
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.087002 GB ] [ VIRT MEM : 12.573650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.730589 s ] [ CPU TIME: 1885.568683 s ] <<<<< ..
* Energy of state 1 -225.1410189013500
* S^2 of state 1 0.1880001236984797E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.087002 GB ] [ VIRT MEM : 12.573650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.053194 s ] [ CPU TIME: 1916.733807 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 206
* Number of unique alpha determinants 206
.. >>>>> [ RES MEM : 1.087067 GB ] [ VIRT MEM : 12.573650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.054047 s ] [ CPU TIME: 1916.845546 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.1410189013500
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
8.023347820693548E-002
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4937336911496058
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.14101890
# PT2 -0.33856777 0.00000000
# rPT2 -0.31342092 0.00000000
#
# E+PT2 -225.47958667 0.00000000
# E+rPT2 -225.45443982 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.880001236984797E-002
E = -225.141018901350
Variance = 1.53573884119434 +/- 0.000000000000000E+000
PT norm = 0.283255146832208 +/- 0.000000000000000E+000
PT2 = -0.338567771518672 +/- 0.000000000000000E+000
rPT2 = -0.313420920892635 +/- 0.000000000000000E+000
E+PT2 = -225.479586672869 +/- 0.000000000000000E+000
E+rPT2 = -225.454439822243 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.035445373896
Vee = 239.337428598239
Vecp = 0.000000000000000E+000
T = 225.052648303094
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3579 -225.54964510
-0.3960 -225.54821006
-0.4298 -225.54459426
-0.4569 -225.54279587
-0.4786 -225.54480046
-0.5004 -225.54662267
-0.5265 -225.54752079
=========== ===================
* Number of unique alpha determinants 347
* Number of unique beta determinants 347
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.093487 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.695250 s ] [ CPU TIME: 2124.711165 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.696210 s ] [ CPU TIME: 2124.836972 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.704264 s ] [ CPU TIME: 2125.860086 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.705073 s ] [ CPU TIME: 2125.961838 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.709964 s ] [ CPU TIME: 2126.585238 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.093559 GB ] [ VIRT MEM : 12.604927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.710212 s ] [ CPU TIME: 2126.617204 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) 0.3757849335670471E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.1410189014 0.018800 0.149E-01
1 -225.2003244307 0.017612 0.227E-03
2 -225.2011896509 0.018047 0.115E-04
3 -225.2012379070 0.018140 0.609E-06
4 -225.2012402777 0.018166 0.305E-07
5 -225.2012404009 0.018176 0.138E-08
6 -225.2012404069 0.018176 0.730E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.095840 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.733406 s ] [ CPU TIME: 2129.572585 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.095840 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.733676 s ] [ CPU TIME: 2129.607361 s ] <<<<< ..
* Energy of state 1 -225.2012404069192
* S^2 of state 1 0.1817583231792840E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.096169 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.151251 s ] [ CPU TIME: 2180.876654 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.096169 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.157979 s ] [ CPU TIME: 2181.734987 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.2012404069192
.. >>>>> [ RES MEM : 1.096302 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.159786 s ] [ CPU TIME: 2181.966380 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
.. >>>>> [ RES MEM : 1.096302 GB ] [ VIRT MEM : 12.605984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.166007 s ] [ CPU TIME: 2182.759942 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) 0.3234620243310928E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.485288 0.356E-03 1.349892 0.297E-02 0.064923 0.532E-04 1.0442
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.492396497855156E-002
-------
.. >>>>> [ RES MEM : 1.117058 GB ] [ VIRT MEM : 12.652966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.466221 s ] [ CPU TIME: 2346.317719 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 49
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.117058 GB ] [ VIRT MEM : 12.652966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.473161 s ] [ CPU TIME: 2347.213939 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5784127437653442
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.20124041
# PT2 -0.28399538 0.00007400
# rPT2 -0.26668137 0.00006949
#
# E+PT2 -225.48523579 0.00007400
# E+rPT2 -225.46792178 0.00006949
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.817583231792840E-002
E = -225.201240406919
Variance = 1.34913217070811 +/- 5.587343278452881E-004
PT norm = 0.254801815100583 +/- 2.651572406927596E-005
PT2 = -0.283995381818384 +/- 7.399813069797004E-005
rPT2 = -0.266681369898651 +/- 6.948677382751963E-005
E+PT2 = -225.485235788738 +/- 7.399813069797004E-005
E+rPT2 = -225.467921776818 +/- 6.948677382751963E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.032366018253
Vee = 239.245305805292
Vecp = 0.000000000000000E+000
T = 225.081470234829
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3134 -225.54484562
-0.3579 -225.54693416
-0.3960 -225.54702861
-0.4298 -225.54526455
-0.4569 -225.54406184
-0.4786 -225.54514551
-0.5004 -225.54628473
=========== ===================
* Number of unique alpha determinants 608
* Number of unique beta determinants 608
.. >>>>> [ RES MEM : 1.120037 GB ] [ VIRT MEM : 12.652966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.858408 s ] [ CPU TIME: 2396.172400 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) 0.6920728832483292E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.2012404069 0.018176 0.148E-01
1 -225.2583247411 0.016274 0.252E-03
2 -225.2593389619 0.016526 0.221E-04
3 -225.2593988761 0.016530 0.120E-05
4 -225.2594032056 0.016512 0.619E-07
5 -225.2594034577 0.016506 0.339E-08
6 -225.2594034718 0.016505 0.183E-09
7 -225.2594034726 0.016504 0.107E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.122082 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.890360 s ] [ CPU TIME: 2400.253516 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.122082 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.890611 s ] [ CPU TIME: 2400.289606 s ] <<<<< ..
* Energy of state 1 -225.2594034725857
* S^2 of state 1 0.1650439771252448E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.122585 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.131952 s ] [ CPU TIME: 2477.956564 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.122963 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.138112 s ] [ CPU TIME: 2478.743493 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.2594034725857
.. >>>>> [ RES MEM : 1.122963 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.139994 s ] [ CPU TIME: 2478.984365 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
.. >>>>> [ RES MEM : 1.122963 GB ] [ VIRT MEM : 12.654190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.144855 s ] [ CPU TIME: 2479.604836 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) 0.5690028220415115E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.495130 0.742E-03 1.192978 0.670E-02 0.051038 0.842E-04 1.8853
58 -225.495352 0.293E-04 1.194582 0.290E-03 0.051068 0.351E-05 2.8854
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.106663955801231E-002
-------
.. >>>>> [ RES MEM : 1.182842 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.261933 s ] [ CPU TIME: 2873.814956 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 64
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.182842 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.267301 s ] [ CPU TIME: 2874.509452 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6538603864660328
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.25940347
# PT2 -0.23594473 0.00001875
# rPT2 -0.22448123 0.00001784
#
# E+PT2 -225.49534820 0.00001875
# E+rPT2 -225.48388470 0.00001784
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.650439771252448E-002
E = -225.259403472586
Variance = 1.19458097092092 +/- 1.860006293836113E-004
PT norm = 0.225979290108656 +/- 5.065266791015501E-006
PT2 = -0.235944728667421 +/- 1.874913363907086E-005
rPT2 = -0.224481226772299 +/- 1.783819686918722E-005
E+PT2 = -225.495348201253 +/- 1.874913363907086E-005
E+rPT2 = -225.483884699358 +/- 1.783819686918722E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.050142995056
Vee = 239.171790617070
Vecp = 0.000000000000000E+000
T = 225.114599334187
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2667 -225.56879854
-0.3134 -225.55733455
-0.3579 -225.55424480
-0.3960 -225.55250965
-0.4298 -225.55034363
-0.4569 -225.54880675
-0.4786 -225.54899783
=========== ===================
* Number of unique alpha determinants 1087
* Number of unique beta determinants 1087
.. >>>>> [ RES MEM : 1.183819 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.597876 s ] [ CPU TIME: 2916.586975 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) 0.1302078366279602E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.2594034726 0.016504 0.139E-01
1 -225.3159523580 0.014207 0.299E-03
2 -225.3170860522 0.014529 0.332E-04
3 -225.3171581160 0.014481 0.144E-05
4 -225.3171637645 0.014503 0.114E-06
5 -225.3171642425 0.014519 0.946E-08
6 -225.3171642820 0.014523 0.777E-09
7 -225.3171642852 0.014524 0.590E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.187756 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.743287 s ] [ CPU TIME: 2935.095202 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.187756 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.743549 s ] [ CPU TIME: 2935.132369 s ] <<<<< ..
* Energy of state 1 -225.3171642851937
* S^2 of state 1 0.1452424601414231E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.187813 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.420215 s ] [ CPU TIME: 3005.201000 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 80
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.187813 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.425037 s ] [ CPU TIME: 3005.817832 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.3171642851937
.. >>>>> [ RES MEM : 1.188053 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.427516 s ] [ CPU TIME: 3006.135930 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 80
.. >>>>> [ RES MEM : 1.188053 GB ] [ VIRT MEM : 12.685482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.430822 s ] [ CPU TIME: 3006.557649 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) 0.1060080245137215
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.509595 0.378E-03 1.057858 0.248E-02 0.038750 0.920E-04 3.5742
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.866137830784068E-002
-------
.. >>>>> [ RES MEM : 1.304386 GB ] [ VIRT MEM : 12.795109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.353386 s ] [ CPU TIME: 3499.073593 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 80
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.304386 GB ] [ VIRT MEM : 12.795109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.357106 s ] [ CPU TIME: 3499.556758 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7232045197696205
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.31716429
# PT2 -0.19153382 0.00006285
# rPT2 -0.18440449 0.00006051
#
# E+PT2 -225.50869810 0.00006285
# E+rPT2 -225.50156877 0.00006051
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.452424601414231E-002
E = -225.317164285194
Variance = 1.04887547344167 +/- 5.979516743033160E-004
PT norm = 0.196624968678550 +/- 2.089765735743363E-005
PT2 = -0.191533818671525 +/- 6.285335187434780E-005
rPT2 = -0.184404487036542 +/- 6.051380477509119E-005
E+PT2 = -225.508698103865 +/- 6.285335187434780E-005
E+rPT2 = -225.501568772230 +/- 6.051380477509119E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.062153346387
Vee = 239.098120029549
Vecp = 0.000000000000000E+000
T = 225.142519460432
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2245 -225.58293823
-0.2667 -225.57648814
-0.3134 -225.56728500
-0.3579 -225.56264503
-0.3960 -225.55980389
-0.4298 -225.55717202
-0.4569 -225.55525700
=========== ===================
* Number of unique alpha determinants 2007
* Number of unique beta determinants 2008
.. >>>>> [ RES MEM : 1.306534 GB ] [ VIRT MEM : 12.795109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.682238 s ] [ CPU TIME: 3540.855817 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) 0.2502668276429176E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.3171642852 0.014524 0.115E-01
1 -225.3653345709 0.011024 0.279E-03
2 -225.3663910481 0.011418 0.354E-04
3 -225.3664676795 0.011418 0.243E-05
4 -225.3664764619 0.011428 0.225E-06
5 -225.3664774114 0.011434 0.237E-07
6 -225.3664775071 0.011435 0.200E-08
7 -225.3664775151 0.011435 0.175E-09
8 -225.3664775158 0.011435 0.172E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.315945 GB ] [ VIRT MEM : 12.807350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.777763 s ] [ CPU TIME: 3553.064681 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.312923 GB ] [ VIRT MEM : 12.802456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.778509 s ] [ CPU TIME: 3553.167944 s ] <<<<< ..
* Energy of state 1 -225.3664775158259
* S^2 of state 1 0.1143471234124656E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.312046 GB ] [ VIRT MEM : 12.800003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.239276 s ] [ CPU TIME: 3608.342816 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 92
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.312046 GB ] [ VIRT MEM : 12.800003 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.244116 s ] [ CPU TIME: 3608.961699 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.3664775158259
.. >>>>> [ RES MEM : 1.308483 GB ] [ VIRT MEM : 12.798546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.247975 s ] [ CPU TIME: 3609.456248 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 92
.. >>>>> [ RES MEM : 1.308483 GB ] [ VIRT MEM : 12.798546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.250077 s ] [ CPU TIME: 3609.723609 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10544
* Number of fragmented tasks 304
* Number of threads for PT2 128
* Memory (Gb) 0.2042892307043075
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.520505 0.948E-03 0.916252 0.631E-02 0.028676 0.149E-03 3.5475
29 -225.521146 0.117E-03 0.923924 0.109E-02 0.028708 0.144E-04 4.6415
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.870400549123461E-002
-------
.. >>>>> [ RES MEM : 1.545410 GB ] [ VIRT MEM : 13.026073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.375046 s ] [ CPU TIME: 4261.828717 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 92
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.545410 GB ] [ VIRT MEM : 13.026073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.378016 s ] [ CPU TIME: 4262.211718 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7793895130213392
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.36647752
# PT2 -0.15465193 0.00009627
# rPT2 -0.15033666 0.00009359
#
# E+PT2 -225.52112944 0.00009627
# E+rPT2 -225.51681418 0.00009359
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.143471234124656E-002
E = -225.366477515826
Variance = 0.923921812691236 +/- 8.956835366370385E-004
PT norm = 0.169422564882115 +/- 3.516572265918691E-005
PT2 = -0.154651928091763 +/- 9.627456020661036E-005
rPT2 = -0.150336663672183 +/- 9.358820388828620E-005
E+PT2 = -225.521129443918 +/- 9.627456020661036E-005
E+rPT2 = -225.516814179498 +/- 9.358820388828620E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.084494796929
Vee = 239.049057496361
Vecp = 0.000000000000000E+000
T = 225.164610213530
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1844 -225.58409008
-0.2245 -225.58352857
-0.2667 -225.57962621
-0.3134 -225.57287739
-0.3579 -225.56847542
-0.3960 -225.56548132
-0.4298 -225.56281636
=========== ===================
* Number of unique alpha determinants 3879
* Number of unique beta determinants 3884
.. >>>>> [ RES MEM : 1.547634 GB ] [ VIRT MEM : 13.026073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.798873 s ] [ CPU TIME: 4315.688310 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) 0.4921694472432137E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.3664775158 0.011435 0.895E-02
1 -225.4057967389 0.007199 0.275E-03
2 -225.4067696582 0.007281 0.492E-04
3 -225.4068525033 0.007193 0.277E-05
4 -225.4068620788 0.007153 0.250E-06
5 -225.4068631462 0.007140 0.330E-07
6 -225.4068632943 0.007134 0.453E-08
7 -225.4068633143 0.007131 0.576E-09
8 -225.4068633167 0.007131 0.696E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.563351 GB ] [ VIRT MEM : 13.052460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.999028 s ] [ CPU TIME: 4341.300309 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.554211 GB ] [ VIRT MEM : 13.036819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.000549 s ] [ CPU TIME: 4341.500353 s ] <<<<< ..
* Energy of state 1 -225.4068633167113
* S^2 of state 1 0.7130788404169247E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.555515 GB ] [ VIRT MEM : 13.036819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.606571 s ] [ CPU TIME: 4413.297891 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.555515 GB ] [ VIRT MEM : 13.036819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.612497 s ] [ CPU TIME: 4414.057125 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.4068633167113
.. >>>>> [ RES MEM : 1.547302 GB ] [ VIRT MEM : 13.029808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.618401 s ] [ CPU TIME: 4414.812993 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.543606 GB ] [ VIRT MEM : 13.026073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.620032 s ] [ CPU TIME: 4415.022889 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21180
* Number of fragmented tasks 350
* Number of threads for PT2 128
* Memory (Gb) 0.4007848486304283
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.533008 0.638E-03 0.821915 0.487E-02 0.021345 0.833E-04 5.0435
24 -225.532839 0.222E-03 0.820843 0.207E-02 0.021324 0.265E-04 6.1022
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.134451584734779E-002
-------
.. >>>>> [ RES MEM : 2.010239 GB ] [ VIRT MEM : 13.490070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.444347 s ] [ CPU TIME: 5283.245585 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.010239 GB ] [ VIRT MEM : 13.490070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.445599 s ] [ CPU TIME: 5283.409068 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8223344300331528
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.40686332
# PT2 -0.12610965 0.00019177
# rPT2 -0.12347415 0.00018776
#
# E+PT2 -225.53297296 0.00019177
# E+rPT2 -225.53033747 0.00018776
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 7.130788404169247E-003
E = -225.406863316711
Variance = 0.821753214992551 +/- 1.780799276841464E-003
PT norm = 0.146097624372704 +/- 8.183011272113602E-005
PT2 = -0.126109648225600 +/- 1.917666904913689E-004
rPT2 = -0.123474152226661 +/- 1.877590641706944E-004
E+PT2 = -225.532972964937 +/- 1.917666904913689E-004
E+rPT2 = -225.530337468938 +/- 1.877590641706944E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.079447695840
Vee = 238.989559907580
Vecp = 0.000000000000000E+000
T = 225.178674900336
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1503 -225.59249758
-0.1844 -225.58819147
-0.2245 -225.58624051
-0.2667 -225.58286388
-0.3134 -225.57736042
-0.3579 -225.57329611
-0.3960 -225.57035037
=========== ===================
* Number of unique alpha determinants 7499
* Number of unique beta determinants 7498
.. >>>>> [ RES MEM : 2.013828 GB ] [ VIRT MEM : 13.490070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.862782 s ] [ CPU TIME: 5336.484834 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) 0.9687836468219757E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4068633167 0.007131 0.626E-02
1 -225.4360753451 0.004802 0.253E-03
2 -225.4368078956 0.004904 0.552E-04
3 -225.4368888878 0.004889 0.334E-05
4 -225.4369002224 0.004875 0.355E-06
5 -225.4369017932 0.004869 0.556E-07
6 -225.4369020518 0.004866 0.895E-08
7 -225.4369020939 0.004864 0.136E-08
8 -225.4369020998 0.004864 0.182E-09
9 -225.4369021006 0.004863 0.221E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.047611 GB ] [ VIRT MEM : 13.543793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.672462 s ] [ CPU TIME: 5439.946357 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.027466 GB ] [ VIRT MEM : 13.511559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.675353 s ] [ CPU TIME: 5440.320200 s ] <<<<< ..
* Energy of state 1 -225.4369021006238
* S^2 of state 1 0.4863311775591259E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.007633 GB ] [ VIRT MEM : 13.490952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.698459 s ] [ CPU TIME: 5532.394496 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.007633 GB ] [ VIRT MEM : 13.490952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.707819 s ] [ CPU TIME: 5533.594013 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.4369021006238
.. >>>>> [ RES MEM : 2.008549 GB ] [ VIRT MEM : 13.490952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.722083 s ] [ CPU TIME: 5535.418883 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.008549 GB ] [ VIRT MEM : 13.490952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.723447 s ] [ CPU TIME: 5535.596863 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 46979
* Number of fragmented tasks 4948
* Number of threads for PT2 128
* Memory (Gb) 0.7937756076455116
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.543068 0.540E-03 0.745682 0.765E-02 0.016431 0.568E-04 5.9664
17 -225.543086 0.225E-03 0.741594 0.213E-02 0.016494 0.318E-04 6.9915
20 -225.543286 0.291E-03 0.744169 0.281E-02 0.016504 0.355E-04 8.1042
27 -225.543341 0.196E-03 0.745999 0.191E-02 0.016492 0.231E-04 9.4318
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.649155570966432E-002
-------
.. >>>>> [ RES MEM : 2.657936 GB ] [ VIRT MEM : 14.120949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.001006 s ] [ CPU TIME: 6843.489698 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.657936 GB ] [ VIRT MEM : 14.120949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.002345 s ] [ CPU TIME: 6843.664637 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8517571363266392
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.43690210
# PT2 -0.10642170 0.00018947
# rPT2 -0.10469511 0.00018639
#
# E+PT2 -225.54332380 0.00018947
# E+rPT2 -225.54159722 0.00018639
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.863311775591259E-003
E = -225.436902100624
Variance = 0.745714204169173 +/- 1.864348911139034E-003
PT norm = 0.128419452224592 +/- 8.647533943761055E-005
PT2 = -0.106421699892308 +/- 1.894668958619394E-004
rPT2 = -0.104695114577720 +/- 1.863929855567397E-004
E+PT2 = -225.543323800516 +/- 1.894668958619394E-004
E+rPT2 = -225.541597215202 +/- 1.863929855567397E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.094479511098
Vee = 238.954576698745
Vecp = 0.000000000000000E+000
T = 225.198651140516
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1235 -225.60437149
-0.1503 -225.59774831
-0.1844 -225.59271532
-0.2245 -225.58983355
-0.2667 -225.58643481
-0.3134 -225.58150997
-0.3579 -225.57765836
=========== ===================
* Number of unique alpha determinants 14131
* Number of unique beta determinants 14131
.. >>>>> [ RES MEM : 2.663231 GB ] [ VIRT MEM : 14.120949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.425389 s ] [ CPU TIME: 6897.561526 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) 0.1890623420476913
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4369021006 0.004863 0.428E-02
1 -225.4587512975 0.003513 0.246E-03
2 -225.4593499571 0.003628 0.518E-04
3 -225.4594290015 0.003646 0.299E-05
4 -225.4594396284 0.003644 0.292E-06
5 -225.4594409241 0.003645 0.351E-07
6 -225.4594410810 0.003645 0.488E-08
7 -225.4594411039 0.003645 0.777E-09
8 -225.4594411075 0.003644 0.137E-09
9 -225.4594411081 0.003644 0.237E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.761536 GB ] [ VIRT MEM : 14.227150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.984408 s ] [ CPU TIME: 7096.505873 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.721241 GB ] [ VIRT MEM : 14.162689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.989721 s ] [ CPU TIME: 7097.188421 s ] <<<<< ..
* Energy of state 1 -225.4594411081344
* S^2 of state 1 0.3644196034667221E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.680882 GB ] [ VIRT MEM : 14.119717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.935183 s ] [ CPU TIME: 7193.450514 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.680882 GB ] [ VIRT MEM : 14.119717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.951218 s ] [ CPU TIME: 7195.500959 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.4594411081344
.. >>>>> [ RES MEM : 2.694984 GB ] [ VIRT MEM : 14.133240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.968890 s ] [ CPU TIME: 7197.762341 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.694984 GB ] [ VIRT MEM : 14.133240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.970395 s ] [ CPU TIME: 7197.958387 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 96256
* Number of fragmented tasks 6043
* Number of threads for PT2 128
* Memory (Gb) 1.579757125675678
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.550359 0.134E-02 0.666258 0.128E-01 0.013213 0.209E-03 7.5186
4 -225.550934 0.981E-03 0.672736 0.103E-01 0.013256 0.130E-03 9.2643
5 -225.550725 0.712E-03 0.673502 0.755E-02 0.013191 0.114E-03 10.8842
6 -225.551162 0.711E-03 0.677421 0.707E-02 0.013244 0.107E-03 12.1215
7 -225.551104 0.571E-03 0.677672 0.618E-02 0.013225 0.778E-04 13.5317
8 -225.551150 0.493E-03 0.678154 0.534E-02 0.013230 0.671E-04 14.9628
9 -225.551480 0.551E-03 0.681084 0.585E-02 0.013268 0.630E-04 16.4084
11 -225.551542 0.485E-03 0.682159 0.512E-02 0.013269 0.530E-04 17.4531
13 -225.551461 0.429E-03 0.681523 0.444E-02 0.013261 0.461E-04 19.0144
15 -225.551319 0.409E-03 0.679823 0.417E-02 0.013252 0.449E-04 20.8361
18 -225.551440 0.357E-03 0.680718 0.365E-02 0.013270 0.378E-04 22.2059
19 -225.551397 0.340E-03 0.680255 0.348E-02 0.013265 0.360E-04 23.2603
21 -225.551502 0.295E-03 0.681931 0.317E-02 0.013266 0.304E-04 24.5318
23 -225.551508 0.267E-03 0.682006 0.280E-02 0.013267 0.285E-04 25.5424
25 -225.551434 0.256E-03 0.681528 0.262E-02 0.013255 0.282E-04 26.6434
27 -225.551604 0.263E-03 0.683014 0.244E-02 0.013276 0.318E-04 28.0589
29 -225.551561 0.250E-03 0.682659 0.238E-02 0.013270 0.297E-04 29.8619
31 -225.551651 0.241E-03 0.683574 0.233E-02 0.013279 0.275E-04 31.1015
33 -225.551664 0.222E-03 0.683466 0.220E-02 0.013283 0.242E-04 32.3697
35 -225.551699 0.208E-03 0.683892 0.205E-02 0.013284 0.227E-04 33.7160
38 -225.551563 0.206E-03 0.682274 0.206E-02 0.013275 0.220E-04 34.9562
41 -225.551587 0.186E-03 0.682406 0.183E-02 0.013279 0.208E-04 36.3988
43 -225.551547 0.180E-03 0.681900 0.178E-02 0.013276 0.199E-04 37.9995
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.327586704770217E-002
-------
.. >>>>> [ RES MEM : 3.925926 GB ] [ VIRT MEM : 15.387787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.933853 s ] [ CPU TIME: 12171.933916 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.925926 GB ] [ VIRT MEM : 15.387787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.936036 s ] [ CPU TIME: 12172.215732 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8728651313549498
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.45944111
# PT2 -0.09210613 0.00016511
# rPT2 -0.09089937 0.00016295
#
# E+PT2 -225.55154724 0.00016511
# E+rPT2 -225.55034047 0.00016295
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.644196034667221E-003
E = -225.459441108134
Variance = 0.681951173147340 +/- 1.645957673945873E-003
PT norm = 0.115220948823129 +/- 7.948797689049731E-005
PT2 = -9.210613463105015E-002 +/- 1.651133753891996E-004
rPT2 = -9.089936672370590E-002 +/- 1.629500718992516E-004
E+PT2 = -225.551547242765 +/- 1.651133753891996E-004
E+rPT2 = -225.550340474858 +/- 1.629500718992516E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.101996155344
Vee = 238.913899671409
Vecp = 0.000000000000000E+000
T = 225.224305804588
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1047 -225.60794930
-0.1235 -225.60597812
-0.1503 -225.60083583
-0.1844 -225.59603455
-0.2245 -225.59285445
-0.2667 -225.58949507
-0.3134 -225.58497225
=========== ===================
* Number of unique alpha determinants 25521
* Number of unique beta determinants 25521
.. >>>>> [ RES MEM : 3.924595 GB ] [ VIRT MEM : 15.379887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.268628 s ] [ CPU TIME: 12340.027323 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) 0.3635937944054604
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4594411081 0.003644 0.296E-02
1 -225.4763006116 0.002711 0.249E-03
2 -225.4767750365 0.002792 0.434E-04
3 -225.4768528240 0.002814 0.312E-05
4 -225.4768651052 0.002813 0.376E-06
5 -225.4768669844 0.002817 0.565E-07
6 -225.4768672614 0.002818 0.920E-08
7 -225.4768673064 0.002818 0.155E-08
8 -225.4768673137 0.002818 0.267E-09
9 -225.4768673150 0.002818 0.457E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.971031 GB ] [ VIRT MEM : 15.486935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.040856 s ] [ CPU TIME: 13079.476758 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.812420 GB ] [ VIRT MEM : 15.272079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.057525 s ] [ CPU TIME: 13081.628389 s ] <<<<< ..
* Energy of state 1 -225.4768673150382
* S^2 of state 1 0.2818300206838018E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.798889 GB ] [ VIRT MEM : 15.264259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.531847 s ] [ CPU TIME: 13168.526514 s ] <<<<< ..
* Number of generators 163839
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.800518 GB ] [ VIRT MEM : 15.264259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.585504 s ] [ CPU TIME: 13175.396913 s ] <<<<< ..
* Number of selectors 163839
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.4768673150382
.. >>>>> [ RES MEM : 3.808453 GB ] [ VIRT MEM : 15.271957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.633023 s ] [ CPU TIME: 13181.478654 s ] <<<<< ..
* Number of generators 163839
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.808632 GB ] [ VIRT MEM : 15.271957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.635622 s ] [ CPU TIME: 13181.811777 s ] <<<<< ..
* Number of selectors 163839
* pt2_n_tasks_max 17
* Number of tasks 189781
* Number of fragmented tasks 6966
* Number of threads for PT2 128
* Memory (Gb) 3.151720127202570
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.558349 0.276E-03 0.627710 0.892E-02 0.011129 0.610E-04 19.0246
4 -225.557880 0.676E-03 0.620894 0.104E-01 0.011120 0.404E-04 22.9446
5 -225.558342 0.693E-03 0.629443 0.118E-01 0.011109 0.339E-04 26.8773
6 -225.558638 0.637E-03 0.629831 0.945E-02 0.011176 0.777E-04 31.1159
7 -225.558705 0.538E-03 0.630443 0.794E-02 0.011185 0.658E-04 33.9729
8 -225.558701 0.498E-03 0.631429 0.728E-02 0.011173 0.535E-04 37.1871
9 -225.558169 0.691E-03 0.625528 0.889E-02 0.011132 0.577E-04 40.4801
11 -225.558009 0.557E-03 0.623122 0.703E-02 0.011128 0.443E-04 42.7870
12 -225.557963 0.510E-03 0.622535 0.643E-02 0.011123 0.407E-04 45.3151
14 -225.558289 0.446E-03 0.626702 0.556E-02 0.011143 0.360E-04 48.4089
15 -225.558507 0.438E-03 0.628754 0.511E-02 0.011163 0.425E-04 50.3868
17 -225.558253 0.396E-03 0.626203 0.449E-02 0.011137 0.384E-04 51.6524
18 -225.558212 0.375E-03 0.625993 0.423E-02 0.011129 0.369E-04 53.9911
19 -225.558088 0.376E-03 0.624734 0.420E-02 0.011117 0.371E-04 56.2151
20 -225.558079 0.342E-03 0.625084 0.379E-02 0.011111 0.356E-04 58.5982
22 -225.558123 0.314E-03 0.626022 0.355E-02 0.011109 0.323E-04 60.2683
23 -225.558152 0.316E-03 0.626359 0.352E-02 0.011112 0.334E-04 61.3262
24 -225.558210 0.308E-03 0.627088 0.344E-02 0.011116 0.322E-04 62.7396
25 -225.558162 0.311E-03 0.626488 0.333E-02 0.011112 0.336E-04 64.3055
27 -225.558300 0.319E-03 0.627437 0.324E-02 0.011132 0.367E-04 66.8534
28 -225.558447 0.379E-03 0.628481 0.378E-02 0.011153 0.420E-04 68.9212
29 -225.558461 0.380E-03 0.628483 0.378E-02 0.011156 0.416E-04 70.6325
30 -225.558445 0.367E-03 0.628191 0.366E-02 0.011156 0.402E-04 72.9955
32 -225.558542 0.343E-03 0.629290 0.342E-02 0.011163 0.379E-04 74.9202
33 -225.558527 0.333E-03 0.628937 0.334E-02 0.011164 0.367E-04 76.2409
34 -225.558421 0.340E-03 0.628105 0.334E-02 0.011150 0.384E-04 78.1721
36 -225.558466 0.314E-03 0.628294 0.313E-02 0.011158 0.348E-04 80.0098
38 -225.558436 0.305E-03 0.627958 0.297E-02 0.011155 0.348E-04 81.0831
40 -225.558346 0.291E-03 0.626809 0.285E-02 0.011150 0.327E-04 82.8664
41 -225.558399 0.279E-03 0.627364 0.278E-02 0.011154 0.308E-04 84.2782
42 -225.558350 0.277E-03 0.626832 0.277E-02 0.011150 0.304E-04 85.8618
43 -225.558356 0.270E-03 0.626903 0.270E-02 0.011149 0.297E-04 87.3400
45 -225.558405 0.258E-03 0.627543 0.259E-02 0.011152 0.283E-04 88.7532
47 -225.558368 0.249E-03 0.627314 0.249E-02 0.011147 0.273E-04 90.7618
49 -225.558354 0.224E-03 0.627106 0.222E-02 0.011146 0.251E-04 92.3161
51 -225.558392 0.220E-03 0.627392 0.216E-02 0.011151 0.250E-04 94.1049
53 -225.558377 0.216E-03 0.627132 0.213E-02 0.011152 0.241E-04 95.3226
55 -225.558431 0.203E-03 0.627525 0.206E-02 0.011159 0.219E-04 96.9205
58 -225.558437 0.196E-03 0.627602 0.202E-02 0.011160 0.206E-04 98.4060
61 -225.558499 0.190E-03 0.628123 0.194E-02 0.011168 0.201E-04 99.9225
63 -225.558549 0.183E-03 0.628671 0.187E-02 0.011172 0.195E-04 101.5658
67 -225.558516 0.175E-03 0.628288 0.179E-02 0.011169 0.187E-04 102.6126
69 -225.558471 0.169E-03 0.627917 0.173E-02 0.011163 0.182E-04 104.0327
71 -225.558517 0.173E-03 0.628343 0.176E-02 0.011168 0.185E-04 105.6240
74 -225.558509 0.171E-03 0.628272 0.175E-02 0.011167 0.181E-04 107.0516
76 -225.558444 0.173E-03 0.627733 0.177E-02 0.011159 0.183E-04 108.5794
78 -225.558424 0.169E-03 0.627410 0.174E-02 0.011159 0.179E-04 109.9250
80 -225.558460 0.167E-03 0.627843 0.173E-02 0.011162 0.177E-04 111.0654
83 -225.558469 0.168E-03 0.627893 0.172E-02 0.011164 0.177E-04 112.4096
85 -225.558459 0.166E-03 0.627773 0.170E-02 0.011163 0.176E-04 113.8967
87 -225.558427 0.164E-03 0.627434 0.168E-02 0.011160 0.173E-04 115.6649
91 -225.558449 0.164E-03 0.627806 0.167E-02 0.011161 0.173E-04 117.6514
93 -225.558442 0.161E-03 0.627831 0.165E-02 0.011158 0.168E-04 118.7413
95 -225.558441 0.157E-03 0.627872 0.161E-02 0.011158 0.165E-04 119.8064
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.115757771875510E-002
-------
.. >>>>> [ RES MEM : 5.348789 GB ] [ VIRT MEM : 16.809441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.345014 s ] [ CPU TIME: 28574.311512 s ] <<<<< ..
* Number of generators 163839
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.348789 GB ] [ VIRT MEM : 16.809441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.353025 s ] [ CPU TIME: 28575.337488 s ] <<<<< ..
* Number of selectors 163839
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8882926977202177
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.47686732
# PT2 -0.08157332 0.00015744
# rPT2 -0.08067320 0.00015570
#
# E+PT2 -225.55844064 0.00015744
# E+rPT2 -225.55754052 0.00015570
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.818300206838018E-003
E = -225.476867315038
Variance = 0.627872010794765 +/- 1.614658587147871E-003
PT norm = 0.105629435853625 +/- 7.826916759676270E-005
PT2 = -8.157332244262146E-002 +/- 1.574371385995149E-004
rPT2 = -8.067320488924860E-002 +/- 1.556999048107858E-004
E+PT2 = -225.558440637481 +/- 1.574371385995149E-004
E+rPT2 = -225.557540519927 +/- 1.556999048107858E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.081820093221
Vee = 238.863668034575
Vecp = 0.000000000000000E+000
T = 225.236935172395
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0909 -225.61434098
-0.1047 -225.61078987
-0.1235 -225.60816765
-0.1503 -225.60349520
-0.1844 -225.59886408
-0.2245 -225.59553999
-0.2667 -225.59221583
=========== ===================
* Number of unique alpha determinants 43336
* Number of unique beta determinants 43334
.. >>>>> [ RES MEM : 3.925552 GB ] [ VIRT MEM : 15.371960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.490658 s ] [ CPU TIME: 28838.879824 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) 0.6865957416594028
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4768673150 0.002818 0.219E-02
1 -225.4906408542 0.002439 0.233E-03
2 -225.4910181450 0.002521 0.303E-04
3 -225.4910849003 0.002552 0.277E-05
4 -225.4910972964 0.002555 0.436E-06
5 -225.4910997302 0.002558 0.830E-07
6 -225.4911001687 0.002560 0.149E-07
7 -225.4911002452 0.002560 0.251E-08
8 -225.4911002573 0.002560 0.440E-09
9 -225.4911002594 0.002560 0.794E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.232235 GB ] [ VIRT MEM : 15.801659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 246.494731 s ] [ CPU TIME: 30632.496631 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.914864 GB ] [ VIRT MEM : 15.371960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 246.521890 s ] [ CPU TIME: 30635.973441 s ] <<<<< ..
* Energy of state 1 -225.4911002594333
* S^2 of state 1 0.2560258124904036E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.897572 GB ] [ VIRT MEM : 15.358261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.280769 s ] [ CPU TIME: 30769.928536 s ] <<<<< ..
* Number of generators 327672
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.900620 GB ] [ VIRT MEM : 15.358261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.377322 s ] [ CPU TIME: 30782.286717 s ] <<<<< ..
* Number of selectors 327672
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.4911002594333
.. >>>>> [ RES MEM : 3.942009 GB ] [ VIRT MEM : 15.395374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.496814 s ] [ CPU TIME: 30797.579498 s ] <<<<< ..
* Number of generators 327672
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.943298 GB ] [ VIRT MEM : 15.395374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.502375 s ] [ CPU TIME: 30798.293583 s ] <<<<< ..
* Number of selectors 327672
* pt2_n_tasks_max 33
* Number of tasks 369088
* Number of fragmented tasks 7631
* Number of threads for PT2 128
* Memory (Gb) 6.295645957589150
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.562646 0.173E-02 0.563612 0.204E-01 0.009469 0.144E-03 43.2669
4 -225.563312 0.142E-02 0.568654 0.156E-01 0.009556 0.136E-03 51.9462
5 -225.563322 0.102E-02 0.567068 0.116E-01 0.009584 0.991E-04 60.5427
6 -225.563416 0.793E-03 0.568664 0.927E-02 0.009586 0.752E-04 68.9042
7 -225.563333 0.696E-03 0.568985 0.786E-02 0.009560 0.745E-04 74.6531
8 -225.563299 0.597E-03 0.568485 0.674E-02 0.009557 0.650E-04 82.4317
9 -225.563243 0.555E-03 0.567497 0.624E-02 0.009559 0.565E-04 89.1280
10 -225.563274 0.481E-03 0.567630 0.543E-02 0.009567 0.483E-04 90.5177
11 -225.563252 0.434E-03 0.567779 0.490E-02 0.009559 0.442E-04 92.4934
12 -225.563750 0.627E-03 0.572994 0.688E-02 0.009608 0.600E-04 97.0926
13 -225.563573 0.604E-03 0.570949 0.666E-02 0.009593 0.570E-04 99.7431
14 -225.563489 0.578E-03 0.570195 0.637E-02 0.009582 0.548E-04 104.0098
15 -225.563545 0.548E-03 0.571108 0.608E-02 0.009582 0.510E-04 107.3184
17 -225.563605 0.459E-03 0.571679 0.505E-02 0.009589 0.429E-04 109.5108
18 -225.563422 0.470E-03 0.569993 0.506E-02 0.009569 0.455E-04 112.8445
19 -225.563495 0.439E-03 0.570704 0.461E-02 0.009576 0.439E-04 118.1234
20 -225.563421 0.423E-03 0.570238 0.440E-02 0.009565 0.430E-04 122.8284
22 -225.563113 0.441E-03 0.566806 0.449E-02 0.009539 0.460E-04 125.3483
23 -225.563285 0.456E-03 0.568576 0.465E-02 0.009556 0.472E-04 127.3060
24 -225.563285 0.437E-03 0.568589 0.445E-02 0.009556 0.452E-04 130.1166
25 -225.563260 0.402E-03 0.568560 0.410E-02 0.009550 0.419E-04 131.9785
26 -225.563213 0.389E-03 0.568060 0.397E-02 0.009546 0.405E-04 133.3492
27 -225.563239 0.375E-03 0.568332 0.383E-02 0.009548 0.391E-04 138.7508
28 -225.563249 0.376E-03 0.568726 0.374E-02 0.009544 0.406E-04 142.6425
29 -225.563350 0.368E-03 0.569605 0.369E-02 0.009556 0.398E-04 146.2805
30 -225.563311 0.358E-03 0.569015 0.361E-02 0.009555 0.385E-04 149.6535
31 -225.563200 0.362E-03 0.567853 0.364E-02 0.009545 0.390E-04 150.9563
32 -225.563144 0.355E-03 0.567174 0.359E-02 0.009541 0.380E-04 154.2013
34 -225.563178 0.334E-03 0.567764 0.344E-02 0.009542 0.354E-04 158.5265
35 -225.563196 0.325E-03 0.568060 0.335E-02 0.009541 0.343E-04 159.8141
36 -225.563256 0.305E-03 0.568454 0.318E-02 0.009550 0.323E-04 161.9888
37 -225.563291 0.299E-03 0.568905 0.313E-02 0.009552 0.315E-04 163.2300
39 -225.563454 0.293E-03 0.570689 0.309E-02 0.009565 0.309E-04 165.6034
40 -225.563506 0.286E-03 0.571085 0.294E-02 0.009573 0.310E-04 167.3930
41 -225.563452 0.277E-03 0.570499 0.286E-02 0.009568 0.298E-04 169.5547
42 -225.563456 0.270E-03 0.570319 0.280E-02 0.009572 0.293E-04 172.0793
43 -225.563480 0.255E-03 0.570503 0.266E-02 0.009575 0.277E-04 174.5748
45 -225.563467 0.236E-03 0.570417 0.246E-02 0.009573 0.253E-04 177.0789
47 -225.563400 0.241E-03 0.569969 0.248E-02 0.009563 0.257E-04 180.0887
48 -225.563422 0.232E-03 0.570029 0.238E-02 0.009568 0.249E-04 181.3258
50 -225.563451 0.225E-03 0.570142 0.230E-02 0.009573 0.245E-04 183.5728
51 -225.563550 0.210E-03 0.570819 0.218E-02 0.009588 0.222E-04 184.9898
52 -225.563565 0.207E-03 0.570899 0.214E-02 0.009591 0.219E-04 187.5054
54 -225.563538 0.205E-03 0.570611 0.211E-02 0.009588 0.218E-04 188.5955
56 -225.563543 0.204E-03 0.570938 0.212E-02 0.009586 0.216E-04 190.0824
58 -225.563529 0.191E-03 0.570834 0.203E-02 0.009584 0.200E-04 191.6639
61 -225.563472 0.194E-03 0.570277 0.204E-02 0.009578 0.204E-04 193.2173
63 -225.563506 0.192E-03 0.570554 0.200E-02 0.009582 0.203E-04 195.4884
67 -225.563385 0.191E-03 0.569574 0.195E-02 0.009567 0.206E-04 196.9968
68 -225.563380 0.188E-03 0.569491 0.193E-02 0.009567 0.203E-04 198.0738
69 -225.563386 0.186E-03 0.569504 0.190E-02 0.009568 0.200E-04 199.3589
71 -225.563449 0.183E-03 0.570223 0.186E-02 0.009573 0.199E-04 201.1879
74 -225.563486 0.181E-03 0.570613 0.185E-02 0.009577 0.195E-04 203.6255
76 -225.563491 0.179E-03 0.570613 0.183E-02 0.009578 0.194E-04 205.1063
77 -225.563489 0.173E-03 0.570620 0.178E-02 0.009578 0.185E-04 206.8497
79 -225.563443 0.172E-03 0.570116 0.177E-02 0.009573 0.183E-04 208.0999
80 -225.563446 0.170E-03 0.570186 0.175E-02 0.009573 0.181E-04 209.6743
82 -225.563439 0.166E-03 0.570144 0.172E-02 0.009572 0.177E-04 211.3460
84 -225.563473 0.170E-03 0.570509 0.175E-02 0.009575 0.179E-04 212.9872
86 -225.563475 0.168E-03 0.570467 0.172E-02 0.009576 0.175E-04 215.3529
89 -225.563427 0.160E-03 0.570202 0.166E-02 0.009568 0.165E-04 217.4132
91 -225.563452 0.157E-03 0.570386 0.163E-02 0.009572 0.163E-04 219.4600
92 -225.563436 0.157E-03 0.570245 0.161E-02 0.009570 0.162E-04 220.6399
94 -225.563399 0.155E-03 0.569856 0.160E-02 0.009567 0.161E-04 221.8649
96 -225.563447 0.154E-03 0.570337 0.160E-02 0.009572 0.158E-04 223.4341
98 -225.563460 0.151E-03 0.570436 0.157E-02 0.009574 0.155E-04 225.2714
101 -225.563436 0.151E-03 0.570247 0.156E-02 0.009571 0.155E-04 226.4291
103 -225.563454 0.149E-03 0.570406 0.154E-02 0.009573 0.154E-04 228.0048
104 -225.563473 0.144E-03 0.570547 0.147E-02 0.009575 0.151E-04 229.4804
105 -225.563465 0.143E-03 0.570473 0.146E-02 0.009574 0.150E-04 231.0806
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.574201758998712E-003
-------
.. >>>>> [ RES MEM : 6.250080 GB ] [ VIRT MEM : 17.910984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.970347 s ] [ CPU TIME: 60447.627877 s ] <<<<< ..
* Number of generators 327672
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.250080 GB ] [ VIRT MEM : 17.910984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.988630 s ] [ CPU TIME: 60449.966420 s ] <<<<< ..
* Number of selectors 327672
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9014626980886790
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.49110026
# PT2 -0.07236444 0.00014259
# rPT2 -0.07167817 0.00014124
#
# E+PT2 -225.56346469 0.00014259
# E+rPT2 -225.56277843 0.00014124
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.560258124904036E-003
E = -225.491100259433
Variance = 0.570472987750024 +/- 1.458394548110668E-003
PT norm = 9.784785004791220E-002 +/- 7.652286285081757E-005
PT2 = -7.236443501121936E-002 +/- 1.425889505487591E-004
rPT2 = -7.167817371436150E-002 +/- 1.412367216796189E-004
E+PT2 = -225.563464694445 +/- 1.425889505487591E-004
E+rPT2 = -225.562778433148 +/- 1.412367216796189E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.069344660390
Vee = 238.820827565857
Vecp = 0.000000000000000E+000
T = 225.253067263887
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0807 -225.60451748
-0.0909 -225.60946017
-0.1047 -225.60941364
-0.1235 -225.60809450
-0.1503 -225.60451986
-0.1844 -225.60046324
-0.2245 -225.59730162
=========== ===================
* Number of unique alpha determinants 72064
* Number of unique beta determinants 72061
.. >>>>> [ RES MEM : 3.426807 GB ] [ VIRT MEM : 14.845268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 488.919411 s ] [ CPU TIME: 61083.404013 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) 1.296371493488550
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.4911002594 0.002560 0.177E-02
1 -225.5031639260 0.002419 0.215E-03
2 -225.5034759794 0.002515 0.229E-04
3 -225.5035322923 0.002558 0.217E-05
4 -225.5035432257 0.002567 0.389E-06
5 -225.5035455866 0.002572 0.873E-07
6 -225.5035460797 0.002574 0.177E-07
7 -225.5035461760 0.002574 0.315E-08
8 -225.5035461923 0.002574 0.553E-09
9 -225.5035461952 0.002574 0.102E-09
10 -225.5035461957 0.002574 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.052628 GB ] [ VIRT MEM : 15.664318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.401452 s ] [ CPU TIME: 65498.398910 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.388538 GB ] [ VIRT MEM : 14.804932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 523.475699 s ] [ CPU TIME: 65507.885256 s ] <<<<< ..
* Energy of state 1 -225.5035461956886
* S^2 of state 1 0.2573621191459455E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.376297 GB ] [ VIRT MEM : 14.803783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.560782 s ] [ CPU TIME: 65650.575899 s ] <<<<< ..
* Number of generators 655350
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.374374 GB ] [ VIRT MEM : 14.790688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.868740 s ] [ CPU TIME: 65689.991991 s ] <<<<< ..
* Number of selectors 655350
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.5035461956886
.. >>>>> [ RES MEM : 3.432137 GB ] [ VIRT MEM : 14.851418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.064854 s ] [ CPU TIME: 65715.092995 s ] <<<<< ..
* Number of generators 655350
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.432137 GB ] [ VIRT MEM : 14.851418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 528.075191 s ] [ CPU TIME: 65716.418269 s ] <<<<< ..
* Number of selectors 655350
* pt2_n_tasks_max 66
* Number of tasks 735491
* Number of fragmented tasks 8209
* Number of threads for PT2 128
* Memory (Gb) 12.58356435038149
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.569314 0.433E-03 0.534108 0.502E-02 0.008413 0.582E-04 99.9518
4 -225.569061 0.361E-03 0.529481 0.555E-02 0.008417 0.395E-04 120.4118
5 -225.569638 0.688E-03 0.533487 0.616E-02 0.008501 0.953E-04 138.0770
6 -225.569754 0.615E-03 0.536160 0.619E-02 0.008508 0.812E-04 156.6558
7 -225.569641 0.511E-03 0.533988 0.566E-02 0.008512 0.658E-04 169.1695
8 -225.569450 0.483E-03 0.531519 0.551E-02 0.008499 0.582E-04 186.6354
9 -225.569117 0.523E-03 0.529083 0.538E-02 0.008449 0.691E-04 203.0996
10 -225.568833 0.575E-03 0.527447 0.531E-02 0.008400 0.809E-04 208.9525
11 -225.569142 0.588E-03 0.529978 0.534E-02 0.008441 0.811E-04 213.4791
12 -225.569132 0.535E-03 0.530065 0.486E-02 0.008435 0.741E-04 223.3698
13 -225.569250 0.523E-03 0.532038 0.496E-02 0.008436 0.717E-04 227.8469
14 -225.569307 0.480E-03 0.533159 0.477E-02 0.008433 0.617E-04 239.0671
15 -225.569270 0.452E-03 0.532935 0.458E-02 0.008428 0.569E-04 246.3838
17 -225.569326 0.387E-03 0.533715 0.391E-02 0.008426 0.499E-04 250.8738
18 -225.569324 0.365E-03 0.533251 0.372E-02 0.008433 0.474E-04 258.4695
19 -225.569170 0.406E-03 0.531422 0.431E-02 0.008421 0.482E-04 270.7860
20 -225.569365 0.433E-03 0.533133 0.444E-02 0.008446 0.521E-04 283.3521
21 -225.569346 0.412E-03 0.532318 0.425E-02 0.008452 0.494E-04 284.5008
22 -225.569151 0.439E-03 0.530116 0.462E-02 0.008436 0.498E-04 289.2992
23 -225.569034 0.436E-03 0.528881 0.459E-02 0.008426 0.487E-04 293.3686
24 -225.568996 0.417E-03 0.528105 0.443E-02 0.008427 0.460E-04 300.5116
25 -225.568957 0.402E-03 0.527352 0.431E-02 0.008428 0.441E-04 303.5940
26 -225.568783 0.407E-03 0.526077 0.429E-02 0.008403 0.447E-04 306.3526
27 -225.568731 0.395E-03 0.525469 0.418E-02 0.008397 0.433E-04 317.7145
28 -225.568790 0.385E-03 0.526293 0.411E-02 0.008400 0.418E-04 327.1177
29 -225.568730 0.368E-03 0.525835 0.395E-02 0.008392 0.397E-04 335.7085
30 -225.568633 0.369E-03 0.524779 0.396E-02 0.008382 0.396E-04 343.6059
31 -225.568746 0.372E-03 0.526081 0.408E-02 0.008391 0.380E-04 347.3895
32 -225.568749 0.360E-03 0.526013 0.395E-02 0.008394 0.369E-04 356.6816
33 -225.568727 0.350E-03 0.525930 0.386E-02 0.008389 0.358E-04 359.8773
34 -225.568591 0.366E-03 0.524706 0.394E-02 0.008373 0.383E-04 367.8972
35 -225.568554 0.361E-03 0.524724 0.383E-02 0.008364 0.386E-04 372.4624
36 -225.568460 0.363E-03 0.523645 0.388E-02 0.008357 0.383E-04 377.0711
37 -225.568483 0.353E-03 0.523596 0.385E-02 0.008363 0.358E-04 378.9080
38 -225.568515 0.345E-03 0.523890 0.376E-02 0.008366 0.350E-04 382.0834
39 -225.568511 0.350E-03 0.523663 0.381E-02 0.008369 0.348E-04 385.5539
40 -225.568571 0.346E-03 0.524264 0.376E-02 0.008376 0.346E-04 389.9597
41 -225.568566 0.338E-03 0.524330 0.367E-02 0.008373 0.338E-04 395.4233
42 -225.568696 0.336E-03 0.525659 0.366E-02 0.008387 0.334E-04 402.4703
43 -225.568735 0.331E-03 0.526099 0.360E-02 0.008390 0.328E-04 410.6395
44 -225.568781 0.326E-03 0.526400 0.353E-02 0.008397 0.327E-04 413.0089
45 -225.568732 0.323E-03 0.526013 0.346E-02 0.008391 0.326E-04 415.6502
46 -225.568695 0.318E-03 0.525697 0.340E-02 0.008386 0.322E-04 416.8630
47 -225.568573 0.334E-03 0.524445 0.355E-02 0.008374 0.338E-04 422.7812
48 -225.568564 0.324E-03 0.524178 0.347E-02 0.008375 0.325E-04 425.3002
49 -225.568622 0.323E-03 0.524612 0.343E-02 0.008383 0.327E-04 428.4138
50 -225.568581 0.319E-03 0.524217 0.338E-02 0.008378 0.324E-04 433.8167
51 -225.568699 0.315E-03 0.525403 0.336E-02 0.008390 0.316E-04 437.1996
52 -225.568701 0.309E-03 0.525380 0.330E-02 0.008391 0.310E-04 440.6682
53 -225.568728 0.300E-03 0.525699 0.323E-02 0.008393 0.294E-04 442.6947
54 -225.568700 0.295E-03 0.525393 0.318E-02 0.008391 0.289E-04 446.3142
55 -225.568748 0.291E-03 0.525598 0.312E-02 0.008399 0.287E-04 448.5184
56 -225.568782 0.288E-03 0.525958 0.308E-02 0.008402 0.284E-04 450.7161
58 -225.568784 0.278E-03 0.525884 0.297E-02 0.008403 0.275E-04 454.5877
60 -225.568763 0.269E-03 0.525828 0.287E-02 0.008399 0.267E-04 456.4796
61 -225.568720 0.262E-03 0.525658 0.280E-02 0.008391 0.259E-04 459.5831
63 -225.568761 0.255E-03 0.526022 0.272E-02 0.008396 0.252E-04 464.5841
64 -225.568731 0.245E-03 0.525976 0.263E-02 0.008390 0.241E-04 465.7757
65 -225.568730 0.241E-03 0.526067 0.259E-02 0.008389 0.238E-04 467.4907
67 -225.568722 0.237E-03 0.525889 0.255E-02 0.008389 0.234E-04 468.7281
68 -225.568719 0.234E-03 0.525784 0.251E-02 0.008390 0.230E-04 471.9081
69 -225.568704 0.231E-03 0.525756 0.248E-02 0.008387 0.229E-04 475.7887
71 -225.568675 0.221E-03 0.525509 0.237E-02 0.008384 0.220E-04 478.8965
73 -225.568635 0.218E-03 0.525062 0.233E-02 0.008380 0.216E-04 481.0775
74 -225.568609 0.216E-03 0.524772 0.232E-02 0.008378 0.214E-04 485.5765
75 -225.568602 0.213E-03 0.524678 0.229E-02 0.008377 0.211E-04 487.4579
76 -225.568551 0.221E-03 0.524141 0.236E-02 0.008372 0.218E-04 489.4292
77 -225.568559 0.218E-03 0.524156 0.233E-02 0.008374 0.216E-04 493.0685
78 -225.568554 0.215E-03 0.524068 0.230E-02 0.008374 0.213E-04 496.2296
80 -225.568550 0.203E-03 0.524007 0.218E-02 0.008373 0.202E-04 501.1751
81 -225.568573 0.202E-03 0.524321 0.218E-02 0.008375 0.200E-04 502.1831
82 -225.568556 0.200E-03 0.524135 0.216E-02 0.008373 0.198E-04 504.7494
83 -225.568525 0.196E-03 0.523793 0.210E-02 0.008370 0.196E-04 505.7677
84 -225.568513 0.194E-03 0.523760 0.207E-02 0.008368 0.195E-04 509.1721
85 -225.568504 0.192E-03 0.523673 0.205E-02 0.008367 0.193E-04 510.6796
86 -225.568492 0.190E-03 0.523529 0.203E-02 0.008366 0.191E-04 514.1107
87 -225.568500 0.188E-03 0.523556 0.201E-02 0.008367 0.189E-04 518.1114
89 -225.568582 0.193E-03 0.524459 0.207E-02 0.008375 0.192E-04 521.0091
91 -225.568558 0.187E-03 0.524175 0.200E-02 0.008372 0.187E-04 525.2609
92 -225.568584 0.187E-03 0.524384 0.199E-02 0.008375 0.188E-04 527.5435
93 -225.568616 0.188E-03 0.524627 0.199E-02 0.008379 0.190E-04 529.7943
95 -225.568666 0.187E-03 0.525135 0.198E-02 0.008384 0.189E-04 530.8426
96 -225.568677 0.186E-03 0.525229 0.196E-02 0.008386 0.188E-04 533.6742
97 -225.568660 0.185E-03 0.525046 0.195E-02 0.008384 0.187E-04 536.4599
98 -225.568644 0.183E-03 0.524942 0.193E-02 0.008382 0.186E-04 537.6295
100 -225.568653 0.181E-03 0.524912 0.190E-02 0.008385 0.183E-04 540.0375
101 -225.568634 0.180E-03 0.524779 0.189E-02 0.008382 0.183E-04 542.0882
103 -225.568629 0.176E-03 0.524743 0.185E-02 0.008381 0.180E-04 544.9920
104 -225.568620 0.175E-03 0.524617 0.184E-02 0.008381 0.178E-04 548.7078
105 -225.568626 0.173E-03 0.524685 0.182E-02 0.008381 0.176E-04 552.0164
107 -225.568666 0.176E-03 0.525122 0.185E-02 0.008385 0.179E-04 553.7134
109 -225.568642 0.173E-03 0.524846 0.183E-02 0.008383 0.177E-04 555.4242
110 -225.568676 0.175E-03 0.525230 0.185E-02 0.008386 0.178E-04 556.6272
111 -225.568687 0.174E-03 0.525317 0.184E-02 0.008388 0.177E-04 559.2282
112 -225.568716 0.175E-03 0.525638 0.185E-02 0.008390 0.177E-04 560.8492
113 -225.568726 0.174E-03 0.525749 0.184E-02 0.008391 0.176E-04 562.8539
114 -225.568744 0.173E-03 0.525937 0.183E-02 0.008393 0.175E-04 565.5138
115 -225.568750 0.172E-03 0.526024 0.184E-02 0.008394 0.173E-04 568.0380
117 -225.568726 0.170E-03 0.525718 0.182E-02 0.008392 0.171E-04 569.6197
119 -225.568727 0.167E-03 0.525735 0.179E-02 0.008392 0.168E-04 571.4385
120 -225.568736 0.166E-03 0.525775 0.178E-02 0.008393 0.167E-04 574.6907
121 -225.568723 0.165E-03 0.525642 0.177E-02 0.008392 0.166E-04 575.8527
123 -225.568730 0.165E-03 0.525790 0.175E-02 0.008392 0.165E-04 581.2802
124 -225.568728 0.163E-03 0.525809 0.174E-02 0.008391 0.164E-04 584.5693
125 -225.568734 0.162E-03 0.525882 0.173E-02 0.008391 0.162E-04 587.2323
126 -225.568758 0.163E-03 0.526121 0.173E-02 0.008394 0.163E-04 590.5917
127 -225.568766 0.161E-03 0.526143 0.172E-02 0.008395 0.162E-04 592.3725
128 -225.568763 0.160E-03 0.526111 0.170E-02 0.008395 0.161E-04 594.7414
131 -225.568780 0.154E-03 0.526283 0.165E-02 0.008397 0.154E-04 597.4210
134 -225.568799 0.155E-03 0.526466 0.165E-02 0.008399 0.156E-04 601.4949
135 -225.568790 0.155E-03 0.526373 0.164E-02 0.008398 0.155E-04 602.9932
136 -225.568768 0.154E-03 0.526090 0.164E-02 0.008397 0.154E-04 604.8123
137 -225.568772 0.153E-03 0.526125 0.163E-02 0.008397 0.153E-04 607.9760
138 -225.568785 0.152E-03 0.526252 0.162E-02 0.008399 0.152E-04 611.8056
141 -225.568768 0.149E-03 0.526021 0.160E-02 0.008398 0.149E-04 613.3699
142 -225.568785 0.149E-03 0.526216 0.160E-02 0.008399 0.149E-04 615.6050
143 -225.568814 0.148E-03 0.526520 0.159E-02 0.008402 0.147E-04 618.9415
144 -225.568794 0.149E-03 0.526327 0.159E-02 0.008400 0.147E-04 620.9010
146 -225.568774 0.148E-03 0.526131 0.159E-02 0.008398 0.147E-04 623.0230
147 -225.568752 0.149E-03 0.525901 0.159E-02 0.008395 0.148E-04 625.9919
148 -225.568749 0.148E-03 0.525852 0.158E-02 0.008395 0.147E-04 627.5548
149 -225.568741 0.147E-03 0.525760 0.157E-02 0.008395 0.146E-04 629.6234
151 -225.568737 0.146E-03 0.525687 0.157E-02 0.008395 0.144E-04 631.7986
152 -225.568757 0.147E-03 0.525900 0.157E-02 0.008397 0.144E-04 635.0705
153 -225.568737 0.147E-03 0.525694 0.158E-02 0.008395 0.145E-04 637.8959
154 -225.568730 0.146E-03 0.525656 0.157E-02 0.008394 0.144E-04 639.6345
155 -225.568739 0.146E-03 0.525758 0.156E-02 0.008395 0.144E-04 642.4437
156 -225.568757 0.146E-03 0.525958 0.156E-02 0.008396 0.144E-04 644.3701
157 -225.568769 0.145E-03 0.526072 0.156E-02 0.008398 0.143E-04 645.8616
158 -225.568746 0.142E-03 0.525848 0.154E-02 0.008395 0.140E-04 647.0763
159 -225.568746 0.141E-03 0.525863 0.153E-02 0.008395 0.139E-04 648.8109
160 -225.568745 0.141E-03 0.525856 0.152E-02 0.008395 0.138E-04 651.4940
163 -225.568723 0.139E-03 0.525612 0.150E-02 0.008393 0.137E-04 655.7889
165 -225.568711 0.137E-03 0.525465 0.149E-02 0.008392 0.133E-04 657.9576
167 -225.568706 0.138E-03 0.525418 0.149E-02 0.008391 0.134E-04 659.5377
168 -225.568696 0.137E-03 0.525309 0.149E-02 0.008390 0.134E-04 661.5525
169 -225.568682 0.137E-03 0.525179 0.148E-02 0.008389 0.134E-04 663.6425
170 -225.568671 0.137E-03 0.525049 0.148E-02 0.008388 0.133E-04 666.6270
171 -225.568683 0.137E-03 0.525151 0.148E-02 0.008389 0.133E-04 668.9139
172 -225.568678 0.136E-03 0.525106 0.147E-02 0.008389 0.132E-04 671.8930
174 -225.568695 0.135E-03 0.525235 0.146E-02 0.008391 0.132E-04 674.4970
175 -225.568698 0.134E-03 0.525247 0.145E-02 0.008391 0.132E-04 677.2946
176 -225.568705 0.135E-03 0.525340 0.145E-02 0.008392 0.133E-04 678.3886
177 -225.568724 0.135E-03 0.525533 0.145E-02 0.008394 0.133E-04 680.3169
180 -225.568745 0.135E-03 0.525757 0.144E-02 0.008396 0.133E-04 681.3349
181 -225.568743 0.134E-03 0.525727 0.144E-02 0.008396 0.132E-04 684.2417
182 -225.568743 0.133E-03 0.525740 0.143E-02 0.008395 0.131E-04 686.6769
184 -225.568726 0.130E-03 0.525619 0.140E-02 0.008393 0.127E-04 687.7983
185 -225.568724 0.129E-03 0.525601 0.139E-02 0.008393 0.126E-04 688.9430
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.394128611817295E-003
-------
.. >>>>> [ RES MEM : 3.434135 GB ] [ VIRT MEM : 14.920208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1221.297717 s ] [ CPU TIME: 153630.578639 s ] <<<<< ..
* Number of generators 655350
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.382645 GB ] [ VIRT MEM : 14.835251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1221.406310 s ] [ CPU TIME: 153644.480872 s ] <<<<< ..
* Number of selectors 655350
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9117876483255406
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.50354620
# PT2 -0.06518770 0.00012892
# rPT2 -0.06464506 0.00012785
#
# E+PT2 -225.56873389 0.00012892
# E+rPT2 -225.56819125 0.00012785
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.573621191459455E-003
E = -225.503546195689
Variance = 0.525690358483248 +/- 1.390036493836243E-003
PT norm = 9.161947725138632E-002 +/- 6.889168037786283E-005
PT2 = -6.518769723569086E-002 +/- 1.289194745307815E-004
rPT2 = -6.464505830218391E-002 +/- 1.278463161108004E-004
E+PT2 = -225.568733892924 +/- 1.289194745307815E-004
E+rPT2 = -225.568191253991 +/- 1.278463161108004E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.072663757628
Vee = 238.790369870273
Vecp = 0.000000000000000E+000
T = 225.274398120454
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0717 -225.61794333
-0.0807 -225.61063068
-0.0909 -225.61120374
-0.1047 -225.61050737
-0.1235 -225.60912008
-0.1503 -225.60590722
-0.1844 -225.60213066
=========== ===================
* Number of unique alpha determinants 117721
* Number of unique beta determinants 117729
.. >>>>> [ RES MEM : 2.874405 GB ] [ VIRT MEM : 14.618618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1230.994321 s ] [ CPU TIME: 154852.971948 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) 2.454032815992832
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5035461957 0.002574 0.156E-02
1 -225.5147647491 0.002505 0.209E-03
2 -225.5150527291 0.002608 0.187E-04
3 -225.5151029978 0.002656 0.191E-05
4 -225.5151132658 0.002667 0.392E-06
5 -225.5151157665 0.002670 0.984E-07
6 -225.5151163393 0.002672 0.210E-07
7 -225.5151164585 0.002672 0.396E-08
8 -225.5151164798 0.002672 0.752E-09
9 -225.5151164839 0.002672 0.151E-09
10 -225.5151164846 0.002672 0.321E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.349358 GB ] [ VIRT MEM : 16.493778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1316.276084 s ] [ CPU TIME: 165692.867438 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.021198 GB ] [ VIRT MEM : 14.775017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1316.420202 s ] [ CPU TIME: 165711.313318 s ] <<<<< ..
* Energy of state 1 -225.5151164846360
* S^2 of state 1 0.2672184675924834E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.807823 GB ] [ VIRT MEM : 14.557953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1324.742160 s ] [ CPU TIME: 165890.559138 s ] <<<<< ..
* Number of generators 1310708
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.697506 GB ] [ VIRT MEM : 14.424728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1325.282828 s ] [ CPU TIME: 165959.511803 s ] <<<<< ..
* Number of selectors 1310708
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.5151164846360
.. >>>>> [ RES MEM : 2.900692 GB ] [ VIRT MEM : 14.642635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1325.688717 s ] [ CPU TIME: 166011.464244 s ] <<<<< ..
* Number of generators 1310708
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.910324 GB ] [ VIRT MEM : 14.653381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1325.709741 s ] [ CPU TIME: 166014.154849 s ] <<<<< ..
* Number of selectors 1310708
* pt2_n_tasks_max 132
* Number of tasks 1446053
* Number of fragmented tasks 8755
* Number of threads for PT2 128
* Memory (Gb) 25.15940120503306
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.575199 0.397E-03 0.502217 0.455E-02 0.007454 0.631E-04 481.6029
4 -225.573989 0.130E-02 0.486441 0.170E-01 0.007384 0.813E-04 578.9316
5 -225.573256 0.126E-02 0.477998 0.157E-01 0.007324 0.895E-04 667.7187
6 -225.573634 0.105E-02 0.482788 0.133E-01 0.007362 0.786E-04 759.0058
7 -225.573358 0.942E-03 0.479423 0.117E-01 0.007338 0.742E-04 832.2960
8 -225.573354 0.809E-03 0.478881 0.101E-01 0.007342 0.632E-04 918.3615
9 -225.573899 0.926E-03 0.484174 0.105E-01 0.007400 0.862E-04 993.6899
10 -225.574013 0.836E-03 0.484923 0.934E-02 0.007415 0.793E-04 1008.3357
11 -225.573885 0.756E-03 0.483410 0.845E-02 0.007405 0.717E-04 1024.9794
12 -225.573771 0.695E-03 0.481879 0.776E-02 0.007398 0.666E-04 1072.1615
13 -225.573678 0.645E-03 0.481398 0.714E-02 0.007382 0.633E-04 1091.0204
14 -225.574094 0.732E-03 0.485828 0.800E-02 0.007420 0.704E-04 1139.5927
15 -225.573991 0.689E-03 0.484516 0.755E-02 0.007414 0.658E-04 1170.9430
16 -225.574209 0.661E-03 0.486346 0.708E-02 0.007441 0.657E-04 1174.1195
17 -225.574160 0.622E-03 0.486102 0.665E-02 0.007432 0.624E-04 1189.2517
18 -225.574212 0.591E-03 0.486582 0.627E-02 0.007436 0.594E-04 1226.1193
19 -225.574274 0.547E-03 0.487510 0.581E-02 0.007438 0.556E-04 1280.0778
20 -225.574246 0.519E-03 0.487365 0.551E-02 0.007433 0.529E-04 1335.6863
21 -225.574155 0.494E-03 0.486385 0.521E-02 0.007424 0.510E-04 1345.1175
22 -225.574100 0.474E-03 0.486080 0.498E-02 0.007416 0.494E-04 1363.5739
23 -225.574124 0.453E-03 0.486503 0.477E-02 0.007416 0.471E-04 1379.3277
24 -225.574417 0.537E-03 0.489883 0.571E-02 0.007440 0.540E-04 1411.0509
25 -225.574452 0.516E-03 0.490591 0.552E-02 0.007439 0.518E-04 1425.6914
26 -225.574320 0.513E-03 0.489371 0.544E-02 0.007424 0.518E-04 1435.3849
27 -225.574218 0.502E-03 0.488481 0.532E-02 0.007414 0.500E-04 1489.4183
28 -225.574133 0.491E-03 0.487798 0.517E-02 0.007402 0.495E-04 1530.1306
29 -225.574198 0.470E-03 0.488423 0.494E-02 0.007410 0.476E-04 1570.9877
30 -225.574154 0.456E-03 0.487922 0.480E-02 0.007406 0.461E-04 1608.8795
31 -225.574186 0.442E-03 0.488482 0.468E-02 0.007407 0.446E-04 1623.4122
32 -225.574068 0.444E-03 0.487149 0.472E-02 0.007397 0.444E-04 1658.6659
33 -225.574088 0.430E-03 0.487334 0.461E-02 0.007399 0.421E-04 1672.3956
34 -225.574007 0.425E-03 0.486543 0.454E-02 0.007391 0.417E-04 1711.1389
35 -225.573937 0.417E-03 0.485696 0.446E-02 0.007386 0.408E-04 1725.1249
36 -225.573855 0.413E-03 0.484640 0.446E-02 0.007380 0.400E-04 1740.7551
37 -225.573755 0.426E-03 0.483410 0.462E-02 0.007373 0.410E-04 1754.8462
38 -225.573810 0.419E-03 0.484352 0.459E-02 0.007375 0.400E-04 1762.5913
39 -225.573732 0.412E-03 0.483341 0.453E-02 0.007370 0.390E-04 1776.9388
40 -225.573658 0.408E-03 0.482374 0.452E-02 0.007365 0.384E-04 1792.7040
41 -225.573707 0.405E-03 0.483056 0.450E-02 0.007368 0.380E-04 1819.8913
42 -225.573759 0.399E-03 0.483374 0.440E-02 0.007376 0.379E-04 1843.8377
43 -225.573740 0.390E-03 0.483225 0.430E-02 0.007374 0.371E-04 1871.8632
44 -225.573691 0.381E-03 0.482655 0.420E-02 0.007370 0.364E-04 1883.3734
45 -225.573642 0.369E-03 0.482194 0.408E-02 0.007364 0.354E-04 1898.9961
46 -225.573534 0.377E-03 0.481120 0.413E-02 0.007353 0.364E-04 1905.1858
47 -225.573477 0.374E-03 0.480479 0.409E-02 0.007348 0.360E-04 1930.3988
48 -225.573479 0.364E-03 0.480517 0.401E-02 0.007348 0.346E-04 1941.8981
49 -225.573445 0.358E-03 0.480260 0.394E-02 0.007343 0.342E-04 1952.8464
50 -225.573424 0.358E-03 0.480092 0.391E-02 0.007340 0.345E-04 1970.5972
51 -225.573416 0.351E-03 0.480049 0.384E-02 0.007339 0.338E-04 1982.1520
52 -225.573451 0.347E-03 0.480249 0.378E-02 0.007345 0.336E-04 1990.0801
53 -225.573441 0.341E-03 0.480103 0.371E-02 0.007344 0.329E-04 1996.4291
54 -225.573355 0.345E-03 0.479088 0.378E-02 0.007337 0.330E-04 2011.4383
55 -225.573344 0.339E-03 0.478891 0.371E-02 0.007336 0.322E-04 2020.1966
56 -225.573342 0.332E-03 0.478807 0.364E-02 0.007337 0.317E-04 2026.1341
58 -225.573469 0.354E-03 0.480161 0.384E-02 0.007348 0.338E-04 2040.3482
60 -225.573412 0.346E-03 0.479604 0.375E-02 0.007343 0.332E-04 2049.4587
61 -225.573397 0.340E-03 0.479428 0.369E-02 0.007342 0.327E-04 2057.1733
62 -225.573414 0.335E-03 0.479608 0.363E-02 0.007343 0.322E-04 2064.9473
63 -225.573465 0.334E-03 0.480017 0.360E-02 0.007350 0.324E-04 2081.9475
64 -225.573477 0.329E-03 0.480230 0.355E-02 0.007350 0.319E-04 2083.8466
65 -225.573409 0.331E-03 0.479541 0.356E-02 0.007343 0.321E-04 2087.0958
67 -225.573415 0.314E-03 0.479485 0.340E-02 0.007345 0.304E-04 2094.4938
68 -225.573392 0.310E-03 0.479276 0.335E-02 0.007343 0.300E-04 2103.8407
69 -225.573414 0.306E-03 0.479444 0.331E-02 0.007346 0.297E-04 2114.1840
70 -225.573360 0.307E-03 0.478897 0.331E-02 0.007340 0.298E-04 2115.3711
71 -225.573361 0.302E-03 0.478954 0.326E-02 0.007339 0.294E-04 2129.5103
72 -225.573312 0.302E-03 0.478485 0.325E-02 0.007334 0.295E-04 2131.5921
73 -225.573258 0.304E-03 0.477890 0.326E-02 0.007328 0.297E-04 2137.0851
74 -225.573241 0.300E-03 0.477690 0.323E-02 0.007327 0.294E-04 2151.8363
75 -225.573214 0.297E-03 0.477459 0.319E-02 0.007324 0.291E-04 2156.4947
76 -225.573171 0.297E-03 0.476959 0.319E-02 0.007320 0.290E-04 2163.7778
77 -225.573128 0.296E-03 0.476508 0.318E-02 0.007316 0.290E-04 2178.4193
78 -225.573100 0.293E-03 0.476178 0.316E-02 0.007313 0.287E-04 2191.0438
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81 -225.573099 0.282E-03 0.476185 0.304E-02 0.007314 0.274E-04 2212.0853
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317 -225.573113 0.119E-03 0.476482 0.129E-02 0.007314 0.114E-04 3457.6430
318 -225.573119 0.119E-03 0.476576 0.129E-02 0.007314 0.114E-04 3459.1514
319 -225.573117 0.118E-03 0.476549 0.129E-02 0.007314 0.113E-04 3463.4920
320 -225.573113 0.118E-03 0.476535 0.129E-02 0.007313 0.114E-04 3468.2789
322 -225.573122 0.118E-03 0.476626 0.128E-02 0.007314 0.113E-04 3474.4518
323 -225.573121 0.117E-03 0.476624 0.128E-02 0.007314 0.113E-04 3478.9129
325 -225.573118 0.117E-03 0.476589 0.127E-02 0.007314 0.112E-04 3481.3369
326 -225.573108 0.117E-03 0.476489 0.127E-02 0.007313 0.112E-04 3482.3572
327 -225.573117 0.117E-03 0.476558 0.127E-02 0.007314 0.112E-04 3486.2259
328 -225.573127 0.117E-03 0.476664 0.127E-02 0.007315 0.112E-04 3493.5411
329 -225.573134 0.117E-03 0.476735 0.127E-02 0.007316 0.112E-04 3498.6183
330 -225.573132 0.116E-03 0.476709 0.126E-02 0.007315 0.112E-04 3500.2382
331 -225.573133 0.116E-03 0.476721 0.126E-02 0.007316 0.112E-04 3503.9112
332 -225.573134 0.116E-03 0.476730 0.125E-02 0.007316 0.111E-04 3507.9709
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.317629319416913E-003
-------
.. >>>>> [ RES MEM : 3.853794 GB ] [ VIRT MEM : 15.429142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4839.656186 s ] [ CPU TIME: 613825.418624 s ] <<<<< ..
* Number of generators 1310708
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.853794 GB ] [ VIRT MEM : 15.429142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4839.707283 s ] [ CPU TIME: 613831.958053 s ] <<<<< ..
* Number of selectors 1310708
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9218632411082478
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.51511648
# PT2 -0.05803778 0.00011720
# rPT2 -0.05761617 0.00011635
#
# E+PT2 -225.57315426 0.00011720
# E+rPT2 -225.57273265 0.00011635
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.672184675924834E-003
E = -225.515116484636
Variance = 0.476933540445535 +/- 1.270350406345560E-003
PT norm = 8.554314302980054E-002 +/- 6.591660975893797E-005
PT2 = -5.803777963489284E-002 +/- 1.172000539650347E-004
rPT2 = -5.761616589010304E-002 +/- 1.163486576167833E-004
E+PT2 = -225.573154264271 +/- 1.172000539650347E-004
E+rPT2 = -225.572732650526 +/- 1.163486576167833E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.084233938674
Vee = 238.766041428724
Vecp = 0.000000000000000E+000
T = 225.298726454101
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0646 -225.60995869
-0.0717 -225.61366313
-0.0807 -225.61112142
-0.0909 -225.61133441
-0.1047 -225.61078088
-0.1235 -225.60961176
-0.1503 -225.60683085
=========== ===================
* Number of unique alpha determinants 192484
* Number of unique beta determinants 192475
.. >>>>> [ RES MEM : 3.087368 GB ] [ VIRT MEM : 15.082150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4864.024836 s ] [ CPU TIME: 616881.315651 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) 4.682354379445314
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5151164846 0.002672 0.144E-02
1 -225.5258459277 0.002600 0.180E-03
2 -225.5261108028 0.002707 0.158E-04
3 -225.5261547869 0.002755 0.176E-05
4 -225.5261641987 0.002766 0.385E-06
5 -225.5261666851 0.002769 0.104E-06
6 -225.5261673051 0.002771 0.232E-07
7 -225.5261674421 0.002771 0.475E-08
8 -225.5261674683 0.002771 0.979E-09
9 -225.5261674736 0.002771 0.208E-09
10 -225.5261674747 0.002771 0.466E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.842979 GB ] [ VIRT MEM : 18.623550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5098.096334 s ] [ CPU TIME: 646345.275125 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.108559 GB ] [ VIRT MEM : 15.100098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5098.371710 s ] [ CPU TIME: 646363.945137 s ] <<<<< ..
* Energy of state 1 -225.5261674747138
* S^2 of state 1 0.2771213862608311E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.093521 GB ] [ VIRT MEM : 15.100098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5112.076690 s ] [ CPU TIME: 646564.089234 s ] <<<<< ..
* Number of generators 2621414
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.149139 GB ] [ VIRT MEM : 15.147942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5112.794388 s ] [ CPU TIME: 646649.880206 s ] <<<<< ..
* Number of selectors 2621414
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.5261674747138
.. >>>>> [ RES MEM : 3.540199 GB ] [ VIRT MEM : 15.562023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5113.586029 s ] [ CPU TIME: 646751.209501 s ] <<<<< ..
* Number of generators 2621414
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.559734 GB ] [ VIRT MEM : 15.581558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5113.630484 s ] [ CPU TIME: 646756.899368 s ] <<<<< ..
* Number of selectors 2621414
* pt2_n_tasks_max 263
* Number of tasks 2858530
* Number of fragmented tasks 9254
* Number of threads for PT2 128
* Memory (Gb) 32.34714106388390
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.579425 0.219E-02 0.449842 0.261E-01 0.006541 0.196E-03 1515.5501
4 -225.578502 0.181E-02 0.440715 0.204E-01 0.006449 0.168E-03 1810.9524
5 -225.577513 0.173E-02 0.429926 0.193E-01 0.006352 0.165E-03 2078.1811
6 -225.578044 0.150E-02 0.435915 0.167E-01 0.006397 0.140E-03 2358.9308
7 -225.577663 0.130E-02 0.432625 0.143E-01 0.006351 0.123E-03 2557.1630
8 -225.577771 0.112E-02 0.433652 0.124E-01 0.006361 0.106E-03 2821.0270
9 -225.578032 0.102E-02 0.435123 0.110E-01 0.006404 0.101E-03 3053.6320
10 -225.577821 0.927E-03 0.432418 0.102E-01 0.006391 0.897E-04 3090.1124
11 -225.577728 0.847E-03 0.431860 0.928E-02 0.006377 0.825E-04 3132.7696
12 -225.577794 0.781E-03 0.432238 0.853E-02 0.006387 0.767E-04 3269.3394
13 -225.577992 0.745E-03 0.434642 0.820E-02 0.006404 0.723E-04 3318.2939
14 -225.577868 0.700E-03 0.433044 0.776E-02 0.006394 0.675E-04 3421.7078
15 -225.577545 0.729E-03 0.429595 0.802E-02 0.006363 0.705E-04 3534.7514
16 -225.577683 0.685E-03 0.430468 0.751E-02 0.006385 0.673E-04 3550.8556
17 -225.577442 0.688E-03 0.427753 0.757E-02 0.006363 0.668E-04 3588.1093
18 -225.577745 0.712E-03 0.431213 0.791E-02 0.006388 0.671E-04 3699.6140
19 -225.577536 0.705E-03 0.428912 0.783E-02 0.006369 0.661E-04 3857.5457
20 -225.577507 0.674E-03 0.428702 0.749E-02 0.006366 0.629E-04 4038.3505
21 -225.577447 0.644E-03 0.428239 0.713E-02 0.006356 0.607E-04 4062.7691
22 -225.577484 0.614E-03 0.428883 0.683E-02 0.006355 0.578E-04 4112.1954
23 -225.577376 0.595E-03 0.427391 0.665E-02 0.006349 0.557E-04 4157.4415
24 -225.577343 0.570E-03 0.427028 0.637E-02 0.006346 0.534E-04 4237.1167
25 -225.577271 0.551E-03 0.426285 0.616E-02 0.006338 0.519E-04 4274.2157
26 -225.577231 0.530E-03 0.425959 0.591E-02 0.006332 0.502E-04 4309.0460
27 -225.577108 0.525E-03 0.424780 0.581E-02 0.006319 0.502E-04 4473.0350
28 -225.576994 0.519E-03 0.423904 0.567E-02 0.006303 0.508E-04 4612.2135
29 -225.577100 0.509E-03 0.425287 0.557E-02 0.006310 0.495E-04 4727.5539
30 -225.577198 0.502E-03 0.426503 0.552E-02 0.006318 0.484E-04 4859.2926
31 -225.577207 0.481E-03 0.426314 0.529E-02 0.006321 0.464E-04 4898.4287
32 -225.577247 0.467E-03 0.426767 0.514E-02 0.006324 0.451E-04 4997.8106
33 -225.577181 0.457E-03 0.426430 0.499E-02 0.006314 0.450E-04 5039.8591
34 -225.577098 0.444E-03 0.425375 0.484E-02 0.006308 0.434E-04 5159.9458
35 -225.577020 0.438E-03 0.424616 0.476E-02 0.006300 0.430E-04 5202.9012
36 -225.576957 0.429E-03 0.423916 0.466E-02 0.006294 0.420E-04 5246.8569
37 -225.577158 0.463E-03 0.425636 0.486E-02 0.006318 0.473E-04 5280.4476
38 -225.577245 0.458E-03 0.426406 0.478E-02 0.006328 0.469E-04 5308.6128
39 -225.577391 0.470E-03 0.428033 0.493E-02 0.006341 0.474E-04 5345.3425
40 -225.577308 0.467E-03 0.427272 0.488E-02 0.006331 0.473E-04 5387.5975
41 -225.577247 0.457E-03 0.426502 0.480E-02 0.006328 0.461E-04 5460.9979
42 -225.577266 0.446E-03 0.426626 0.468E-02 0.006330 0.450E-04 5537.0078
43 -225.577250 0.436E-03 0.426359 0.458E-02 0.006330 0.440E-04 5617.5063
44 -225.577202 0.430E-03 0.426012 0.450E-02 0.006323 0.438E-04 5641.2720
45 -225.577136 0.429E-03 0.425263 0.450E-02 0.006317 0.436E-04 5692.6617
46 -225.577115 0.420E-03 0.425045 0.441E-02 0.006315 0.427E-04 5712.6802
47 -225.577256 0.435E-03 0.426513 0.456E-02 0.006329 0.441E-04 5765.9167
48 -225.577292 0.427E-03 0.426885 0.447E-02 0.006333 0.433E-04 5802.2787
49 -225.577289 0.419E-03 0.426978 0.438E-02 0.006331 0.424E-04 5838.3451
50 -225.577342 0.414E-03 0.427677 0.435E-02 0.006334 0.416E-04 5886.6381
51 -225.577371 0.407E-03 0.428094 0.429E-02 0.006336 0.408E-04 5911.8921
52 -225.577361 0.399E-03 0.427933 0.421E-02 0.006336 0.400E-04 5938.6929
53 -225.577364 0.390E-03 0.427963 0.410E-02 0.006337 0.392E-04 5950.9025
54 -225.577329 0.384E-03 0.427507 0.405E-02 0.006334 0.385E-04 5980.7439
55 -225.577287 0.379E-03 0.427090 0.400E-02 0.006330 0.381E-04 6012.5228
56 -225.577274 0.371E-03 0.426915 0.392E-02 0.006330 0.372E-04 6025.1921
58 -225.577278 0.359E-03 0.426961 0.380E-02 0.006330 0.359E-04 6057.9397
59 -225.577234 0.354E-03 0.426599 0.375E-02 0.006326 0.352E-04 6063.2586
60 -225.577200 0.350E-03 0.426364 0.370E-02 0.006321 0.349E-04 6075.9233
61 -225.577163 0.346E-03 0.425990 0.366E-02 0.006317 0.345E-04 6100.9628
62 -225.577184 0.341E-03 0.426281 0.361E-02 0.006318 0.340E-04 6117.2760
63 -225.577248 0.342E-03 0.426784 0.359E-02 0.006326 0.344E-04 6152.4337
64 -225.577263 0.337E-03 0.426916 0.353E-02 0.006328 0.339E-04 6154.6132
65 -225.577277 0.331E-03 0.426951 0.346E-02 0.006331 0.333E-04 6166.9992
67 -225.577271 0.327E-03 0.427026 0.342E-02 0.006329 0.330E-04 6191.0969
68 -225.577239 0.324E-03 0.426725 0.338E-02 0.006325 0.327E-04 6212.7615
69 -225.577233 0.319E-03 0.426687 0.333E-02 0.006325 0.322E-04 6240.3436
70 -225.577276 0.317E-03 0.427141 0.332E-02 0.006329 0.320E-04 6245.9613
71 -225.577262 0.313E-03 0.426962 0.328E-02 0.006327 0.316E-04 6278.2690
72 -225.577233 0.307E-03 0.426671 0.323E-02 0.006324 0.307E-04 6283.1869
73 -225.577231 0.302E-03 0.426629 0.318E-02 0.006324 0.303E-04 6299.0858
74 -225.577219 0.298E-03 0.426501 0.314E-02 0.006323 0.299E-04 6335.7719
75 -225.577258 0.297E-03 0.426960 0.314E-02 0.006326 0.297E-04 6349.6908
76 -225.577237 0.294E-03 0.426744 0.310E-02 0.006324 0.293E-04 6362.4737
77 -225.577284 0.294E-03 0.427157 0.309E-02 0.006330 0.295E-04 6398.1154
78 -225.577290 0.290E-03 0.427250 0.305E-02 0.006330 0.291E-04 6423.6986
79 -225.577300 0.287E-03 0.427388 0.301E-02 0.006331 0.287E-04 6428.1302
80 -225.577285 0.284E-03 0.427274 0.298E-02 0.006329 0.284E-04 6462.3606
81 -225.577267 0.281E-03 0.427094 0.295E-02 0.006327 0.281E-04 6473.7001
82 -225.577252 0.278E-03 0.426945 0.291E-02 0.006326 0.278E-04 6496.3823
83 -225.577275 0.275E-03 0.427118 0.288E-02 0.006329 0.276E-04 6499.2391
84 -225.577284 0.272E-03 0.427289 0.285E-02 0.006329 0.273E-04 6525.5345
85 -225.577323 0.272E-03 0.427643 0.284E-02 0.006333 0.273E-04 6547.3181
86 -225.577305 0.269E-03 0.427450 0.281E-02 0.006331 0.270E-04 6572.5929
87 -225.577328 0.267E-03 0.427680 0.279E-02 0.006334 0.268E-04 6602.3636
88 -225.577300 0.265E-03 0.427361 0.278E-02 0.006332 0.266E-04 6607.7334
89 -225.577316 0.265E-03 0.427616 0.276E-02 0.006332 0.265E-04 6634.6280
91 -225.577325 0.259E-03 0.427725 0.271E-02 0.006333 0.259E-04 6672.2311
92 -225.577357 0.258E-03 0.428072 0.270E-02 0.006336 0.259E-04 6688.4728
93 -225.577388 0.257E-03 0.428441 0.270E-02 0.006339 0.257E-04 6710.1453
94 -225.577339 0.259E-03 0.427945 0.271E-02 0.006334 0.259E-04 6716.1686
95 -225.577342 0.257E-03 0.428021 0.268E-02 0.006334 0.256E-04 6723.3634
96 -225.577335 0.254E-03 0.427949 0.266E-02 0.006333 0.254E-04 6747.9613
97 -225.577274 0.253E-03 0.427342 0.264E-02 0.006326 0.253E-04 6777.1453
98 -225.577255 0.251E-03 0.427189 0.262E-02 0.006324 0.251E-04 6787.0889
100 -225.577261 0.246E-03 0.427257 0.257E-02 0.006325 0.246E-04 6805.9851
101 -225.577276 0.244E-03 0.427394 0.255E-02 0.006327 0.244E-04 6821.9031
103 -225.577294 0.240E-03 0.427632 0.250E-02 0.006328 0.240E-04 6850.7337
104 -225.577314 0.240E-03 0.427739 0.251E-02 0.006331 0.240E-04 6884.8091
105 -225.577402 0.254E-03 0.428641 0.264E-02 0.006340 0.252E-04 6914.6949
107 -225.577419 0.253E-03 0.428834 0.265E-02 0.006341 0.252E-04 6927.0550
108 -225.577468 0.256E-03 0.429363 0.267E-02 0.006346 0.254E-04 6929.1932
109 -225.577444 0.255E-03 0.429113 0.266E-02 0.006344 0.253E-04 6947.8160
110 -225.577417 0.254E-03 0.428820 0.265E-02 0.006341 0.251E-04 6962.1200
111 -225.577417 0.252E-03 0.428789 0.263E-02 0.006341 0.249E-04 6988.0867
112 -225.577413 0.249E-03 0.428784 0.261E-02 0.006341 0.247E-04 6997.0410
113 -225.577439 0.246E-03 0.429017 0.257E-02 0.006343 0.243E-04 7021.8576
114 -225.577446 0.244E-03 0.429098 0.255E-02 0.006344 0.241E-04 7046.7175
115 -225.577449 0.241E-03 0.429150 0.253E-02 0.006344 0.239E-04 7059.5955
116 -225.577438 0.240E-03 0.429029 0.251E-02 0.006343 0.237E-04 7061.4511
117 -225.577423 0.238E-03 0.428908 0.249E-02 0.006341 0.236E-04 7064.2589
118 -225.577406 0.237E-03 0.428705 0.248E-02 0.006340 0.234E-04 7085.6645
120 -225.577423 0.233E-03 0.428850 0.244E-02 0.006342 0.231E-04 7122.7212
122 -225.577429 0.228E-03 0.428832 0.239E-02 0.006343 0.226E-04 7142.9274
123 -225.577461 0.228E-03 0.429155 0.239E-02 0.006346 0.226E-04 7174.2659
124 -225.577462 0.226E-03 0.429205 0.237E-02 0.006346 0.224E-04 7212.5659
125 -225.577489 0.226E-03 0.429468 0.237E-02 0.006349 0.224E-04 7236.7469
126 -225.577461 0.226E-03 0.429226 0.236E-02 0.006345 0.225E-04 7263.9243
127 -225.577494 0.227E-03 0.429546 0.236E-02 0.006349 0.226E-04 7276.0837
128 -225.577486 0.225E-03 0.429475 0.235E-02 0.006348 0.225E-04 7297.0023
129 -225.577515 0.222E-03 0.429762 0.232E-02 0.006351 0.221E-04 7302.2283
131 -225.577581 0.224E-03 0.430462 0.234E-02 0.006357 0.222E-04 7327.6414
132 -225.577570 0.222E-03 0.430374 0.232E-02 0.006356 0.221E-04 7331.0569
133 -225.577555 0.221E-03 0.430250 0.230E-02 0.006354 0.220E-04 7338.0452
134 -225.577527 0.221E-03 0.429951 0.231E-02 0.006351 0.220E-04 7355.9548
135 -225.577538 0.220E-03 0.430060 0.229E-02 0.006353 0.219E-04 7365.6861
136 -225.577559 0.219E-03 0.430231 0.228E-02 0.006355 0.219E-04 7388.1557
137 -225.577580 0.219E-03 0.430465 0.228E-02 0.006357 0.218E-04 7419.2128
138 -225.577556 0.217E-03 0.430173 0.226E-02 0.006356 0.217E-04 7438.2856
139 -225.577553 0.216E-03 0.430147 0.224E-02 0.006355 0.215E-04 7442.9601
140 -225.577534 0.215E-03 0.429993 0.223E-02 0.006353 0.215E-04 7445.0431
141 -225.577569 0.216E-03 0.430376 0.225E-02 0.006356 0.216E-04 7464.6238
142 -225.577560 0.215E-03 0.430287 0.223E-02 0.006355 0.215E-04 7486.8208
143 -225.577550 0.214E-03 0.430175 0.222E-02 0.006355 0.213E-04 7513.6467
144 -225.577553 0.212E-03 0.430192 0.221E-02 0.006355 0.212E-04 7528.5528
145 -225.577561 0.211E-03 0.430267 0.219E-02 0.006356 0.211E-04 7536.3641
146 -225.577581 0.210E-03 0.430464 0.219E-02 0.006358 0.210E-04 7549.1616
147 -225.577593 0.211E-03 0.430502 0.219E-02 0.006360 0.211E-04 7574.8710
148 -225.577595 0.210E-03 0.430515 0.218E-02 0.006361 0.210E-04 7588.1513
149 -225.577632 0.212E-03 0.430858 0.219E-02 0.006365 0.213E-04 7611.5043
150 -225.577627 0.210E-03 0.430804 0.218E-02 0.006364 0.211E-04 7615.9473
151 -225.577613 0.209E-03 0.430639 0.217E-02 0.006363 0.210E-04 7636.1060
152 -225.577576 0.211E-03 0.430236 0.219E-02 0.006360 0.211E-04 7664.8120
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372 -225.577612 0.127E-03 0.430539 0.137E-02 0.006363 0.121E-04 9954.8745
373 -225.577599 0.127E-03 0.430406 0.137E-02 0.006362 0.122E-04 9959.5014
374 -225.577596 0.127E-03 0.430378 0.137E-02 0.006361 0.122E-04 9970.5667
375 -225.577588 0.126E-03 0.430292 0.137E-02 0.006361 0.121E-04 9974.3701
377 -225.577583 0.126E-03 0.430240 0.136E-02 0.006360 0.121E-04 9982.4515
378 -225.577585 0.126E-03 0.430262 0.136E-02 0.006360 0.121E-04 9994.5964
379 -225.577591 0.125E-03 0.430336 0.136E-02 0.006361 0.120E-04 10006.3258
380 -225.577585 0.125E-03 0.430282 0.136E-02 0.006360 0.120E-04 10014.5103
381 -225.577588 0.125E-03 0.430319 0.135E-02 0.006360 0.120E-04 10018.9945
382 -225.577589 0.125E-03 0.430330 0.135E-02 0.006361 0.120E-04 10030.7317
383 -225.577583 0.124E-03 0.430264 0.135E-02 0.006360 0.119E-04 10033.4566
384 -225.577581 0.124E-03 0.430248 0.134E-02 0.006360 0.119E-04 10046.2570
385 -225.577589 0.124E-03 0.430344 0.134E-02 0.006360 0.119E-04 10055.1418
386 -225.577582 0.124E-03 0.430270 0.134E-02 0.006360 0.119E-04 10069.9150
387 -225.577587 0.124E-03 0.430340 0.134E-02 0.006360 0.118E-04 10073.1191
388 -225.577587 0.123E-03 0.430335 0.134E-02 0.006360 0.118E-04 10088.3936
389 -225.577597 0.123E-03 0.430461 0.134E-02 0.006361 0.118E-04 10096.9272
392 -225.577610 0.122E-03 0.430588 0.132E-02 0.006362 0.117E-04 10103.1996
393 -225.577615 0.122E-03 0.430637 0.132E-02 0.006363 0.117E-04 10110.9431
394 -225.577608 0.122E-03 0.430568 0.132E-02 0.006362 0.117E-04 10125.7003
395 -225.577606 0.121E-03 0.430533 0.132E-02 0.006362 0.117E-04 10135.9882
396 -225.577603 0.121E-03 0.430506 0.131E-02 0.006362 0.116E-04 10138.1406
397 -225.577602 0.121E-03 0.430500 0.131E-02 0.006361 0.116E-04 10140.2319
398 -225.577602 0.121E-03 0.430512 0.131E-02 0.006361 0.116E-04 10151.1099
399 -225.577601 0.120E-03 0.430509 0.130E-02 0.006361 0.115E-04 10153.1028
400 -225.577600 0.120E-03 0.430506 0.130E-02 0.006361 0.115E-04 10158.4210
401 -225.577611 0.120E-03 0.430629 0.130E-02 0.006362 0.115E-04 10159.8373
402 -225.577609 0.120E-03 0.430594 0.130E-02 0.006362 0.115E-04 10171.7694
403 -225.577605 0.120E-03 0.430563 0.130E-02 0.006362 0.115E-04 10183.8189
404 -225.577615 0.120E-03 0.430686 0.130E-02 0.006362 0.115E-04 10187.4671
405 -225.577619 0.120E-03 0.430725 0.130E-02 0.006363 0.115E-04 10197.2117
406 -225.577623 0.119E-03 0.430764 0.130E-02 0.006363 0.114E-04 10210.7286
409 -225.577629 0.119E-03 0.430814 0.130E-02 0.006364 0.114E-04 10214.3861
410 -225.577633 0.119E-03 0.430866 0.129E-02 0.006364 0.114E-04 10224.9304
411 -225.577634 0.119E-03 0.430873 0.129E-02 0.006364 0.113E-04 10231.7541
412 -225.577631 0.118E-03 0.430834 0.129E-02 0.006364 0.113E-04 10237.2107
413 -225.577632 0.118E-03 0.430848 0.128E-02 0.006364 0.113E-04 10240.0134
414 -225.577628 0.118E-03 0.430804 0.128E-02 0.006364 0.113E-04 10243.3738
415 -225.577633 0.118E-03 0.430855 0.128E-02 0.006364 0.113E-04 10249.7384
417 -225.577632 0.117E-03 0.430841 0.127E-02 0.006364 0.112E-04 10251.9450
418 -225.577632 0.117E-03 0.430836 0.127E-02 0.006364 0.112E-04 10263.4033
420 -225.577649 0.117E-03 0.430987 0.127E-02 0.006366 0.112E-04 10274.5759
421 -225.577643 0.117E-03 0.430925 0.127E-02 0.006366 0.112E-04 10287.2835
422 -225.577640 0.117E-03 0.430892 0.127E-02 0.006365 0.112E-04 10299.6518
423 -225.577639 0.117E-03 0.430887 0.126E-02 0.006365 0.112E-04 10314.1246
425 -225.577648 0.116E-03 0.430978 0.126E-02 0.006366 0.112E-04 10317.0370
426 -225.577654 0.116E-03 0.431060 0.126E-02 0.006367 0.111E-04 10320.7232
427 -225.577650 0.116E-03 0.431025 0.126E-02 0.006366 0.111E-04 10327.2120
428 -225.577651 0.116E-03 0.431032 0.126E-02 0.006366 0.111E-04 10334.9175
429 -225.577658 0.116E-03 0.431102 0.126E-02 0.006367 0.111E-04 10338.7103
430 -225.577663 0.116E-03 0.431163 0.126E-02 0.006367 0.111E-04 10351.0067
432 -225.577665 0.115E-03 0.431200 0.125E-02 0.006367 0.110E-04 10363.3821
433 -225.577660 0.115E-03 0.431157 0.125E-02 0.006367 0.110E-04 10368.5184
434 -225.577668 0.115E-03 0.431246 0.125E-02 0.006368 0.110E-04 10370.1812
435 -225.577660 0.115E-03 0.431161 0.125E-02 0.006367 0.110E-04 10377.5594
437 -225.577653 0.114E-03 0.431088 0.124E-02 0.006366 0.109E-04 10381.7470
438 -225.577653 0.114E-03 0.431091 0.124E-02 0.006366 0.109E-04 10384.7855
439 -225.577653 0.114E-03 0.431081 0.124E-02 0.006366 0.109E-04 10390.2935
440 -225.577649 0.114E-03 0.431042 0.124E-02 0.006366 0.109E-04 10402.6316
441 -225.577655 0.114E-03 0.431103 0.123E-02 0.006366 0.109E-04 10412.4394
442 -225.577669 0.114E-03 0.431252 0.124E-02 0.006368 0.109E-04 10419.2313
443 -225.577677 0.114E-03 0.431330 0.124E-02 0.006368 0.109E-04 10420.5335
444 -225.577672 0.114E-03 0.431275 0.124E-02 0.006368 0.109E-04 10426.7572
446 -225.577674 0.114E-03 0.431294 0.124E-02 0.006368 0.109E-04 10439.5132
448 -225.577688 0.114E-03 0.431443 0.124E-02 0.006369 0.109E-04 10442.4831
449 -225.577684 0.114E-03 0.431393 0.124E-02 0.006369 0.109E-04 10444.2239
450 -225.577693 0.114E-03 0.431503 0.124E-02 0.006370 0.109E-04 10452.0500
452 -225.577692 0.114E-03 0.431476 0.123E-02 0.006370 0.109E-04 10464.9483
453 -225.577694 0.114E-03 0.431491 0.123E-02 0.006370 0.108E-04 10469.0155
454 -225.577685 0.114E-03 0.431394 0.123E-02 0.006369 0.109E-04 10478.6234
455 -225.577679 0.113E-03 0.431332 0.123E-02 0.006369 0.108E-04 10490.3852
456 -225.577674 0.113E-03 0.431271 0.123E-02 0.006368 0.108E-04 10494.4684
457 -225.577682 0.113E-03 0.431347 0.123E-02 0.006369 0.108E-04 10503.0864
460 -225.577681 0.113E-03 0.431346 0.122E-02 0.006369 0.108E-04 10505.9096
461 -225.577682 0.112E-03 0.431353 0.122E-02 0.006369 0.107E-04 10508.5979
462 -225.577686 0.112E-03 0.431380 0.122E-02 0.006370 0.107E-04 10519.3191
463 -225.577688 0.112E-03 0.431386 0.121E-02 0.006370 0.107E-04 10522.6103
464 -225.577685 0.112E-03 0.431347 0.121E-02 0.006370 0.106E-04 10528.8440
467 -225.577678 0.111E-03 0.431284 0.121E-02 0.006369 0.106E-04 10539.8950
469 -225.577675 0.111E-03 0.431259 0.120E-02 0.006369 0.105E-04 10541.4665
470 -225.577676 0.110E-03 0.431273 0.120E-02 0.006369 0.105E-04 10543.4236
471 -225.577670 0.110E-03 0.431212 0.120E-02 0.006368 0.105E-04 10546.6147
472 -225.577682 0.111E-03 0.431345 0.120E-02 0.006369 0.105E-04 10552.2770
473 -225.577683 0.110E-03 0.431367 0.120E-02 0.006369 0.105E-04 10559.6907
474 -225.577685 0.110E-03 0.431404 0.120E-02 0.006369 0.105E-04 10570.2222
475 -225.577695 0.110E-03 0.431510 0.120E-02 0.006370 0.105E-04 10580.3025
479 -225.577704 0.110E-03 0.431630 0.120E-02 0.006371 0.105E-04 10585.1144
480 -225.577707 0.110E-03 0.431658 0.120E-02 0.006371 0.105E-04 10593.4017
481 -225.577710 0.110E-03 0.431691 0.120E-02 0.006371 0.105E-04 10596.4732
482 -225.577710 0.110E-03 0.431698 0.119E-02 0.006371 0.104E-04 10605.5882
483 -225.577710 0.109E-03 0.431696 0.119E-02 0.006371 0.104E-04 10609.3534
484 -225.577715 0.109E-03 0.431750 0.119E-02 0.006372 0.104E-04 10618.5874
485 -225.577715 0.109E-03 0.431749 0.119E-02 0.006372 0.104E-04 10621.4331
487 -225.577737 0.110E-03 0.431987 0.120E-02 0.006374 0.105E-04 10633.4805
488 -225.577731 0.110E-03 0.431925 0.120E-02 0.006373 0.105E-04 10636.3792
489 -225.577726 0.110E-03 0.431856 0.120E-02 0.006373 0.105E-04 10650.4205
490 -225.577719 0.110E-03 0.431781 0.120E-02 0.006372 0.105E-04 10656.1655
491 -225.577712 0.110E-03 0.431706 0.120E-02 0.006372 0.105E-04 10659.0334
492 -225.577707 0.110E-03 0.431655 0.120E-02 0.006371 0.104E-04 10668.8473
493 -225.577704 0.110E-03 0.431609 0.119E-02 0.006371 0.104E-04 10675.0492
494 -225.577705 0.109E-03 0.431625 0.119E-02 0.006371 0.104E-04 10681.8677
495 -225.577702 0.109E-03 0.431584 0.119E-02 0.006371 0.104E-04 10686.2118
496 -225.577699 0.109E-03 0.431558 0.119E-02 0.006371 0.104E-04 10689.8019
497 -225.577704 0.109E-03 0.431603 0.119E-02 0.006371 0.104E-04 10699.5147
498 -225.577694 0.109E-03 0.431502 0.119E-02 0.006370 0.104E-04 10705.1194
501 -225.577689 0.109E-03 0.431449 0.118E-02 0.006370 0.103E-04 10706.9033
502 -225.577687 0.109E-03 0.431422 0.118E-02 0.006369 0.103E-04 10713.0635
503 -225.577684 0.108E-03 0.431391 0.118E-02 0.006369 0.103E-04 10718.9031
506 -225.577696 0.108E-03 0.431520 0.117E-02 0.006370 0.103E-04 10721.3982
507 -225.577692 0.108E-03 0.431475 0.117E-02 0.006370 0.103E-04 10731.2774
510 -225.577685 0.107E-03 0.431388 0.117E-02 0.006369 0.102E-04 10734.7645
511 -225.577680 0.107E-03 0.431350 0.117E-02 0.006369 0.102E-04 10745.1491
513 -225.577675 0.107E-03 0.431289 0.116E-02 0.006368 0.102E-04 10746.2997
514 -225.577681 0.107E-03 0.431362 0.116E-02 0.006369 0.102E-04 10747.7262
515 -225.577680 0.107E-03 0.431349 0.116E-02 0.006369 0.102E-04 10750.1888
516 -225.577683 0.107E-03 0.431376 0.116E-02 0.006369 0.101E-04 10752.4827
517 -225.577680 0.106E-03 0.431344 0.116E-02 0.006369 0.101E-04 10756.8916
518 -225.577683 0.106E-03 0.431371 0.116E-02 0.006369 0.101E-04 10759.9621
519 -225.577676 0.106E-03 0.431301 0.116E-02 0.006368 0.101E-04 10770.0396
520 -225.577678 0.106E-03 0.431318 0.115E-02 0.006369 0.101E-04 10773.1493
521 -225.577670 0.106E-03 0.431237 0.115E-02 0.006368 0.101E-04 10778.4808
522 -225.577665 0.106E-03 0.431187 0.115E-02 0.006367 0.101E-04 10782.1430
525 -225.577666 0.106E-03 0.431210 0.115E-02 0.006367 0.101E-04 10788.2665
526 -225.577673 0.106E-03 0.431290 0.115E-02 0.006368 0.101E-04 10794.6384
528 -225.577691 0.106E-03 0.431475 0.115E-02 0.006370 0.101E-04 10798.9980
529 -225.577696 0.106E-03 0.431536 0.115E-02 0.006370 0.101E-04 10801.0903
530 -225.577701 0.106E-03 0.431582 0.115E-02 0.006371 0.100E-04 10807.8243
531 -225.577705 0.105E-03 0.431624 0.115E-02 0.006371 0.100E-04 10819.5396
533 -225.577699 0.105E-03 0.431566 0.114E-02 0.006370 0.100E-04 10821.8163
534 -225.577696 0.105E-03 0.431535 0.114E-02 0.006370 0.100E-04 10833.3094
535 -225.577693 0.105E-03 0.431500 0.114E-02 0.006370 0.100E-04 10838.3229
536 -225.577693 0.105E-03 0.431506 0.114E-02 0.006370 0.998E-05 10844.0276
539 -225.577696 0.104E-03 0.431526 0.113E-02 0.006370 0.994E-05 10856.9282
540 -225.577699 0.104E-03 0.431561 0.113E-02 0.006370 0.992E-05 10858.9502
541 -225.577707 0.104E-03 0.431658 0.114E-02 0.006371 0.993E-05 10870.2408
544 -225.577712 0.104E-03 0.431716 0.113E-02 0.006371 0.990E-05 10885.3440
545 -225.577710 0.104E-03 0.431683 0.113E-02 0.006371 0.988E-05 10889.2251
546 -225.577714 0.104E-03 0.431721 0.113E-02 0.006372 0.987E-05 10892.4692
547 -225.577713 0.104E-03 0.431712 0.113E-02 0.006372 0.986E-05 10898.1375
548 -225.577714 0.103E-03 0.431723 0.112E-02 0.006372 0.984E-05 10910.2612
551 -225.577702 0.103E-03 0.431594 0.112E-02 0.006371 0.983E-05 10912.1824
552 -225.577703 0.103E-03 0.431601 0.112E-02 0.006371 0.981E-05 10917.8375
553 -225.577703 0.103E-03 0.431595 0.112E-02 0.006371 0.979E-05 10922.4897
554 -225.577700 0.103E-03 0.431564 0.112E-02 0.006371 0.978E-05 10926.9432
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.370874320484163E-003
-------
.. >>>>> [ RES MEM : 4.497334 GB ] [ VIRT MEM : 16.190777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16052.763666 s ] [ CPU TIME: 2042211.729763 s ] <<<<< ..
* Number of generators 2621414
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.498219 GB ] [ VIRT MEM : 16.190777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16052.819535 s ] [ CPU TIME: 2042218.882627 s ] <<<<< ..
* Number of selectors 2621414
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9309859696131740
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.52616747
# PT2 -0.05153608 0.00010266
# rPT2 -0.05120983 0.00010201
#
# E+PT2 -225.57770356 0.00010266
# E+rPT2 -225.57737731 0.00010201
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.771213862608311E-003
E = -225.526167474714
Variance = 0.431593360277827 +/- 1.116119561828265E-003
PT norm = 7.981775692466034E-002 +/- 6.116988862686125E-005
PT2 = -5.153608323475544E-002 +/- 1.026613117168986E-004
rPT2 = -5.120983183217950E-002 +/- 1.020114098455175E-004
E+PT2 = -225.577703557949 +/- 1.026613117168986E-004
E+rPT2 = -225.577377306546 +/- 1.020114098455175E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.098714574922
Vee = 238.744108748341
Vecp = 0.000000000000000E+000
T = 225.324088780654
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0576 -225.61450494
-0.0646 -225.61226766
-0.0717 -225.61356187
-0.0807 -225.61193281
-0.0909 -225.61184198
-0.1047 -225.61127629
-0.1235 -225.61020443
=========== ===================
* Number of unique alpha determinants 318977
* Number of unique beta determinants 318963
.. >>>>> [ RES MEM : 4.844917 GB ] [ VIRT MEM : 17.371162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16126.510184 s ] [ CPU TIME: 2051310.116830 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) 9.018182791769505
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5261674747 0.002771 0.135E-02
1 -225.5365272682 0.002616 0.182E-03
2 -225.5367903372 0.002723 0.154E-04
3 -225.5368325011 0.002769 0.161E-05
4 -225.5368412924 0.002779 0.363E-06
5 -225.5368436689 0.002780 0.102E-06
6 -225.5368443153 0.002782 0.258E-07
7 -225.5368444769 0.002783 0.606E-08
8 -225.5368445119 0.002784 0.138E-08
9 -225.5368445196 0.002784 0.324E-09
10 -225.5368445213 0.002784 0.795E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.676159 GB ] [ VIRT MEM : 24.799911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16851.216159 s ] [ CPU TIME: 2141563.568417 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.207363 GB ] [ VIRT MEM : 17.753021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16851.720305 s ] [ CPU TIME: 2141577.964292 s ] <<<<< ..
* Energy of state 1 -225.5368445213226
* S^2 of state 1 0.2783785944306439E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.763153 GB ] [ VIRT MEM : 17.280323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16883.307566 s ] [ CPU TIME: 2141881.079021 s ] <<<<< ..
* Number of generators 5242861
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.970161 GB ] [ VIRT MEM : 17.491268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16884.793367 s ] [ CPU TIME: 2142017.159588 s ] <<<<< ..
* Number of selectors 5242861
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.5368445213226
.. >>>>> [ RES MEM : 5.849377 GB ] [ VIRT MEM : 18.434658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16886.423884 s ] [ CPU TIME: 2142217.397509 s ] <<<<< ..
* Number of generators 5242861
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.888447 GB ] [ VIRT MEM : 18.477631 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16886.496058 s ] [ CPU TIME: 2142221.522291 s ] <<<<< ..
* Number of selectors 5242861
* pt2_n_tasks_max 525
* Number of tasks 5650216
* Number of fragmented tasks 9769
* Number of threads for PT2 128
* Memory (Gb) 32.65035636525601
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.582015 0.234E-02 0.384145 0.259E-01 0.005489 0.204E-03 4040.9274
4 -225.581549 0.166E-02 0.380375 0.179E-01 0.005427 0.153E-03 4865.0117
5 -225.582848 0.186E-02 0.393750 0.196E-01 0.005559 0.182E-03 5622.5486
6 -225.582498 0.153E-02 0.389153 0.163E-01 0.005538 0.146E-03 6409.7719
7 -225.581736 0.151E-02 0.381352 0.159E-01 0.005461 0.147E-03 6981.7641
8 -225.582028 0.132E-02 0.384543 0.141E-01 0.005487 0.128E-03 7730.5935
9 -225.581686 0.121E-02 0.380791 0.130E-01 0.005455 0.116E-03 8402.9566
10 -225.581437 0.111E-02 0.377840 0.120E-01 0.005436 0.105E-03 8498.9526
11 -225.581415 0.994E-03 0.377670 0.107E-01 0.005435 0.935E-04 8619.5894
12 -225.581356 0.906E-03 0.376946 0.980E-02 0.005430 0.850E-04 9033.4336
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888 -225.581963 0.928E-04 0.386220 0.102E-02 0.005463 0.873E-05 32963.4900
889 -225.581961 0.927E-04 0.386197 0.102E-02 0.005463 0.872E-05 32972.3765
890 -225.581963 0.926E-04 0.386206 0.102E-02 0.005463 0.872E-05 32975.3468
891 -225.581961 0.926E-04 0.386182 0.102E-02 0.005463 0.871E-05 32988.6052
892 -225.581962 0.925E-04 0.386195 0.102E-02 0.005463 0.870E-05 32999.8757
893 -225.581963 0.924E-04 0.386209 0.102E-02 0.005463 0.869E-05 33018.6833
896 -225.581959 0.921E-04 0.386159 0.102E-02 0.005463 0.867E-05 33041.8569
898 -225.581953 0.920E-04 0.386089 0.101E-02 0.005462 0.865E-05 33048.6298
899 -225.581950 0.920E-04 0.386065 0.101E-02 0.005462 0.865E-05 33055.3265
900 -225.581953 0.919E-04 0.386092 0.101E-02 0.005462 0.864E-05 33065.7760
901 -225.581947 0.916E-04 0.386026 0.101E-02 0.005462 0.860E-05 33070.8055
902 -225.581947 0.915E-04 0.386026 0.101E-02 0.005462 0.859E-05 33077.4674
903 -225.581946 0.914E-04 0.386016 0.101E-02 0.005462 0.858E-05 33091.6353
905 -225.581948 0.912E-04 0.386048 0.101E-02 0.005462 0.856E-05 33097.5498
906 -225.581945 0.912E-04 0.386018 0.101E-02 0.005461 0.856E-05 33118.0751
909 -225.581933 0.912E-04 0.385894 0.101E-02 0.005460 0.856E-05 33123.1396
910 -225.581931 0.911E-04 0.385870 0.101E-02 0.005460 0.855E-05 33128.6377
911 -225.581932 0.910E-04 0.385880 0.100E-02 0.005460 0.854E-05 33145.2489
912 -225.581929 0.909E-04 0.385852 0.100E-02 0.005460 0.853E-05 33146.8423
913 -225.581927 0.908E-04 0.385832 0.100E-02 0.005460 0.853E-05 33148.8332
914 -225.581929 0.908E-04 0.385846 0.100E-02 0.005460 0.852E-05 33152.2407
915 -225.581925 0.908E-04 0.385798 0.100E-02 0.005459 0.852E-05 33157.5630
916 -225.581924 0.907E-04 0.385786 0.100E-02 0.005459 0.851E-05 33170.2437
918 -225.581925 0.905E-04 0.385802 0.999E-03 0.005459 0.849E-05 33180.2162
919 -225.581924 0.904E-04 0.385791 0.998E-03 0.005459 0.848E-05 33196.1458
920 -225.581923 0.903E-04 0.385780 0.997E-03 0.005459 0.847E-05 33201.6698
921 -225.581923 0.902E-04 0.385773 0.996E-03 0.005459 0.847E-05 33206.1869
922 -225.581925 0.901E-04 0.385792 0.995E-03 0.005459 0.846E-05 33209.2836
923 -225.581919 0.902E-04 0.385735 0.995E-03 0.005459 0.846E-05 33222.5682
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.458927396062507E-003
-------
.. >>>>> [ RES MEM : 8.781895 GB ] [ VIRT MEM : 20.754795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50128.770283 s ] [ CPU TIME: 6376657.654819 s ] <<<<< ..
* Number of generators 5242861
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.855709 GB ] [ VIRT MEM : 20.836510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50128.891074 s ] [ CPU TIME: 6376657.775462 s ] <<<<< ..
* Number of selectors 5242861
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9399318313106597
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.53684452
# PT2 -0.04507466 0.00009018
# rPT2 -0.04482994 0.00008969
#
# E+PT2 -225.58191919 0.00009018
# E+rPT2 -225.58167446 0.00008969
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 2.783785944306439E-003
E = -225.536844521323
Variance = 0.385735154292808 +/- 9.951914097401202E-004
PT norm = 7.388455451623503E-002 +/- 5.727462350601582E-005
PT2 = -4.507466385644377E-002 +/- 9.017935500919440E-005
rPT2 = -4.482994046626861E-002 +/- 8.968974520196551E-005
E+PT2 = -225.581919185179 +/- 9.017935500919440E-005
E+rPT2 = -225.581674461789 +/- 8.968974520196551E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.113725622400
Vee = 238.723517917202
Vecp = 0.000000000000000E+000
T = 225.349013612663
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0512 -225.61186952
-0.0576 -225.61308120
-0.0646 -225.61235164
-0.0717 -225.61314430
-0.0807 -225.61214326
-0.0909 -225.61202279
-0.1047 -225.61154056
=========== ===================
* Number of unique alpha determinants 538052
* Number of unique beta determinants 538106
.. >>>>> [ RES MEM : 7.322552 GB ] [ VIRT MEM : 20.372028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50539.659860 s ] [ CPU TIME: 6423336.681591 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) 17.51212645694613
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5368445213 0.002784 0.126E-02
1 -225.5467427103 0.002542 0.167E-03
2 -225.5470018840 0.002645 0.149E-04
3 -225.5470419503 0.002686 0.156E-05
4 -225.5470505268 0.002694 0.350E-06
5 -225.5470528662 0.002692 0.102E-06
6 -225.5470535206 0.002693 0.289E-07
7 -225.5470537065 0.002694 0.783E-08
8 -225.5470537536 0.002694 0.203E-08
9 -225.5470537652 0.002694 0.531E-09
10 -225.5470537681 0.002694 0.142E-09
11 -225.5470537689 0.002695 0.396E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.667843 GB ] [ VIRT MEM : 34.379848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54787.292162 s ] [ CPU TIME: 6916028.138316 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.183411 GB ] [ VIRT MEM : 20.200142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54788.315604 s ] [ CPU TIME: 6916037.003313 s ] <<<<< ..
* Energy of state 1 -225.5470537689119
* S^2 of state 1 0.2694507031559234E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.174553 GB ] [ VIRT MEM : 20.200142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54845.500359 s ] [ CPU TIME: 6916604.819086 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.454571 GB ] [ VIRT MEM : 18.505932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54848.993336 s ] [ CPU TIME: 6916803.020259 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5470537689119
.. >>>>> [ RES MEM : 8.106705 GB ] [ VIRT MEM : 20.248138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54854.183820 s ] [ CPU TIME: 6917354.095925 s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.106705 GB ] [ VIRT MEM : 20.248138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54854.407246 s ] [ CPU TIME: 6917354.319230 s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 638
* Number of tasks 10977775
* Number of fragmented tasks 10285
* Number of threads for PT2 128
* Memory (Gb) 33.22952973637730
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.583396 0.200E-02 0.313749 0.223E-01 0.004358 0.174E-03 8051.5417
4 -225.584791 0.202E-02 0.328063 0.216E-01 0.004498 0.190E-03 9668.4103
5 -225.585284 0.161E-02 0.333941 0.175E-01 0.004544 0.151E-03 11087.2938
6 -225.585525 0.133E-02 0.337098 0.146E-01 0.004558 0.124E-03 12580.3221
7 -225.586269 0.136E-02 0.344436 0.144E-01 0.004636 0.132E-03 13602.1166
8 -225.585905 0.122E-02 0.339980 0.131E-01 0.004610 0.117E-03 15051.1349
9 -225.585833 0.107E-02 0.339913 0.115E-01 0.004595 0.104E-03 16448.9560
10 -225.585877 0.963E-03 0.339679 0.103E-01 0.004606 0.936E-04 16739.0124
11 -225.585723 0.882E-03 0.338047 0.941E-02 0.004592 0.858E-04 16972.3186
12 -225.585375 0.881E-03 0.334150 0.949E-02 0.004560 0.848E-04 17736.2704
13 -225.585070 0.867E-03 0.331068 0.927E-02 0.004528 0.844E-04 17994.8439
14 -225.585270 0.827E-03 0.332952 0.878E-02 0.004550 0.811E-04 18746.3400
15 -225.585379 0.777E-03 0.334137 0.825E-02 0.004559 0.761E-04 19444.0585
16 -225.585385 0.726E-03 0.334642 0.774E-02 0.004556 0.708E-04 19533.6815
17 -225.585297 0.687E-03 0.333891 0.730E-02 0.004546 0.672E-04 19726.8911
18 -225.585043 0.702E-03 0.331029 0.750E-02 0.004523 0.682E-04 20082.4112
19 -225.585141 0.671E-03 0.332123 0.717E-02 0.004532 0.650E-04 21014.7725
20 -225.584980 0.653E-03 0.330219 0.703E-02 0.004518 0.627E-04 21946.5349
21 -225.585112 0.635E-03 0.331225 0.676E-02 0.004535 0.619E-04 22043.0458
22 -225.584916 0.637E-03 0.329181 0.677E-02 0.004515 0.623E-04 22304.0277
23 -225.584745 0.632E-03 0.327383 0.672E-02 0.004498 0.618E-04 22520.9605
24 -225.584873 0.618E-03 0.328581 0.654E-02 0.004511 0.607E-04 22865.1864
25 -225.584866 0.593E-03 0.328389 0.628E-02 0.004512 0.582E-04 23093.1863
26 -225.584798 0.576E-03 0.327964 0.606E-02 0.004503 0.569E-04 23256.6605
27 -225.584968 0.580E-03 0.330229 0.626E-02 0.004516 0.562E-04 24110.6893
28 -225.584984 0.561E-03 0.330248 0.605E-02 0.004518 0.544E-04 24852.5294
29 -225.584964 0.541E-03 0.329842 0.585E-02 0.004519 0.525E-04 25382.1840
30 -225.584883 0.529E-03 0.329006 0.571E-02 0.004510 0.514E-04 26023.2343
31 -225.584935 0.514E-03 0.329727 0.557E-02 0.004514 0.498E-04 26250.4980
32 -225.584907 0.501E-03 0.329423 0.541E-02 0.004510 0.486E-04 26759.8078
33 -225.584854 0.488E-03 0.328781 0.529E-02 0.004505 0.474E-04 26977.6320
34 -225.584752 0.485E-03 0.327611 0.526E-02 0.004497 0.468E-04 27659.2358
35 -225.584727 0.471E-03 0.327345 0.511E-02 0.004495 0.453E-04 27887.8463
36 -225.584748 0.458E-03 0.327498 0.497E-02 0.004498 0.442E-04 28114.9187
37 -225.584761 0.449E-03 0.327744 0.486E-02 0.004498 0.434E-04 28283.4849
38 -225.584815 0.440E-03 0.328382 0.477E-02 0.004502 0.424E-04 28426.7114
39 -225.584762 0.432E-03 0.327746 0.469E-02 0.004498 0.415E-04 28767.5998
40 -225.584964 0.467E-03 0.329966 0.509E-02 0.004517 0.447E-04 28979.9820
41 -225.584996 0.458E-03 0.330335 0.498E-02 0.004519 0.439E-04 29436.7734
42 -225.584962 0.448E-03 0.330177 0.486E-02 0.004513 0.433E-04 29828.1160
43 -225.584981 0.440E-03 0.330361 0.477E-02 0.004515 0.426E-04 30343.6904
44 -225.584959 0.430E-03 0.330083 0.466E-02 0.004514 0.416E-04 30470.0786
45 -225.585016 0.423E-03 0.330467 0.457E-02 0.004522 0.412E-04 30758.8134
46 -225.585180 0.446E-03 0.332379 0.487E-02 0.004536 0.426E-04 30837.8245
47 -225.585283 0.449E-03 0.333478 0.490E-02 0.004546 0.429E-04 31234.5908
48 -225.585309 0.440E-03 0.333729 0.480E-02 0.004548 0.421E-04 31423.8345
49 -225.585227 0.439E-03 0.332744 0.481E-02 0.004542 0.417E-04 31705.1197
50 -225.585228 0.430E-03 0.332710 0.470E-02 0.004543 0.411E-04 31958.6124
51 -225.585270 0.424E-03 0.333206 0.464E-02 0.004546 0.404E-04 32185.1625
52 -225.585281 0.415E-03 0.333215 0.454E-02 0.004549 0.396E-04 32377.0353
53 -225.585287 0.407E-03 0.333400 0.446E-02 0.004548 0.389E-04 32513.1343
54 -225.585418 0.422E-03 0.334688 0.458E-02 0.004561 0.403E-04 32734.2076
55 -225.585433 0.414E-03 0.334943 0.450E-02 0.004562 0.396E-04 32867.2741
56 -225.585497 0.412E-03 0.335606 0.447E-02 0.004569 0.394E-04 32917.9455
57 -225.585603 0.422E-03 0.336774 0.457E-02 0.004578 0.405E-04 32923.9681
58 -225.585607 0.415E-03 0.336613 0.450E-02 0.004581 0.399E-04 33128.7551
59 -225.585616 0.408E-03 0.336759 0.442E-02 0.004581 0.392E-04 33130.8087
60 -225.585721 0.412E-03 0.337837 0.447E-02 0.004591 0.394E-04 33230.7006
61 -225.585676 0.408E-03 0.337265 0.443E-02 0.004588 0.389E-04 33369.6654
62 -225.585880 0.450E-03 0.339783 0.504E-02 0.004604 0.417E-04 33490.5538
63 -225.585907 0.444E-03 0.340016 0.496E-02 0.004607 0.411E-04 33679.8881
64 -225.585929 0.438E-03 0.340170 0.489E-02 0.004610 0.406E-04 33717.4976
65 -225.585905 0.430E-03 0.339868 0.481E-02 0.004608 0.397E-04 33781.2211
67 -225.585970 0.424E-03 0.340686 0.473E-02 0.004613 0.394E-04 33900.8307
68 -225.586027 0.422E-03 0.341313 0.470E-02 0.004619 0.392E-04 34035.0153
69 -225.586046 0.416E-03 0.341461 0.464E-02 0.004621 0.387E-04 34191.3220
70 -225.586110 0.415E-03 0.342171 0.463E-02 0.004627 0.386E-04 34216.3445
71 -225.586084 0.410E-03 0.341974 0.456E-02 0.004624 0.382E-04 34414.2689
72 -225.586058 0.406E-03 0.341611 0.452E-02 0.004623 0.377E-04 34430.9544
73 -225.586106 0.403E-03 0.342015 0.448E-02 0.004628 0.376E-04 34516.0236
74 -225.586124 0.398E-03 0.342234 0.442E-02 0.004630 0.371E-04 34706.8009
75 -225.586140 0.393E-03 0.342386 0.436E-02 0.004632 0.367E-04 34780.9450
76 -225.586091 0.391E-03 0.341820 0.434E-02 0.004627 0.365E-04 34869.9200
77 -225.586096 0.386E-03 0.341889 0.429E-02 0.004628 0.360E-04 35057.8352
78 -225.586089 0.380E-03 0.341837 0.422E-02 0.004627 0.356E-04 35227.7969
79 -225.586160 0.382E-03 0.342724 0.426E-02 0.004632 0.356E-04 35235.5497
80 -225.586194 0.379E-03 0.342930 0.421E-02 0.004637 0.355E-04 35430.1532
81 -225.586238 0.377E-03 0.343403 0.419E-02 0.004641 0.353E-04 35504.2849
82 -225.586226 0.372E-03 0.343360 0.414E-02 0.004640 0.349E-04 35644.0918
83 -225.586198 0.369E-03 0.343066 0.410E-02 0.004637 0.345E-04 35680.7782
84 -225.586227 0.365E-03 0.343359 0.406E-02 0.004640 0.341E-04 35815.8040
85 -225.586240 0.361E-03 0.343437 0.401E-02 0.004642 0.337E-04 35915.5907
86 -225.586185 0.361E-03 0.342793 0.401E-02 0.004637 0.336E-04 36083.0762
87 -225.586192 0.357E-03 0.342909 0.397E-02 0.004637 0.332E-04 36236.5387
88 -225.586206 0.353E-03 0.343036 0.393E-02 0.004639 0.329E-04 36245.4081
89 -225.586202 0.349E-03 0.343064 0.388E-02 0.004638 0.325E-04 36371.3474
90 -225.586183 0.346E-03 0.342922 0.385E-02 0.004635 0.323E-04 36396.2763
91 -225.586207 0.343E-03 0.343432 0.384E-02 0.004635 0.319E-04 36589.8560
92 -225.586157 0.343E-03 0.342910 0.383E-02 0.004630 0.320E-04 36692.4761
93 -225.586167 0.339E-03 0.343024 0.379E-02 0.004630 0.316E-04 36814.9886
94 -225.586113 0.340E-03 0.342482 0.379E-02 0.004625 0.317E-04 36842.2192
95 -225.586112 0.336E-03 0.342494 0.375E-02 0.004625 0.314E-04 36894.4900
96 -225.586139 0.334E-03 0.342729 0.372E-02 0.004628 0.312E-04 37028.2753
97 -225.586130 0.331E-03 0.342664 0.368E-02 0.004627 0.309E-04 37193.3901
98 -225.586138 0.327E-03 0.342753 0.365E-02 0.004628 0.306E-04 37260.0621
99 -225.586192 0.329E-03 0.343402 0.367E-02 0.004633 0.306E-04 37280.8455
100 -225.586155 0.327E-03 0.343031 0.365E-02 0.004629 0.306E-04 37368.0895
101 -225.586130 0.325E-03 0.342761 0.362E-02 0.004626 0.304E-04 37412.1886
102 -225.586147 0.322E-03 0.342999 0.360E-02 0.004627 0.301E-04 37414.7637
103 -225.586108 0.322E-03 0.342552 0.359E-02 0.004624 0.300E-04 37596.3201
104 -225.586130 0.319E-03 0.342696 0.356E-02 0.004627 0.298E-04 37788.6669
105 -225.586161 0.318E-03 0.343135 0.355E-02 0.004629 0.296E-04 37952.9127
106 -225.586131 0.316E-03 0.342879 0.353E-02 0.004626 0.295E-04 37961.5763
107 -225.586126 0.313E-03 0.342766 0.349E-02 0.004626 0.292E-04 38039.2979
108 -225.586140 0.310E-03 0.342966 0.347E-02 0.004627 0.290E-04 38046.0969
109 -225.586128 0.308E-03 0.342824 0.344E-02 0.004626 0.287E-04 38134.1426
110 -225.586092 0.307E-03 0.342425 0.343E-02 0.004623 0.286E-04 38250.0712
111 -225.586105 0.304E-03 0.342616 0.340E-02 0.004623 0.283E-04 38382.3472
112 -225.586173 0.309E-03 0.343373 0.346E-02 0.004629 0.287E-04 38433.3824
113 -225.586220 0.310E-03 0.343888 0.347E-02 0.004633 0.288E-04 38562.7831
114 -225.586194 0.308E-03 0.343562 0.345E-02 0.004631 0.286E-04 38696.0082
115 -225.586184 0.306E-03 0.343414 0.342E-02 0.004631 0.284E-04 38788.8536
116 -225.586188 0.303E-03 0.343467 0.339E-02 0.004631 0.281E-04 38799.1070
117 -225.586197 0.301E-03 0.343634 0.337E-02 0.004631 0.279E-04 38829.0119
118 -225.586201 0.298E-03 0.343728 0.334E-02 0.004631 0.277E-04 38918.0191
119 -225.586223 0.297E-03 0.344077 0.333E-02 0.004632 0.274E-04 38919.5810
120 -225.586234 0.294E-03 0.344216 0.331E-02 0.004633 0.272E-04 39105.8034
121 -225.586187 0.296E-03 0.343685 0.332E-02 0.004629 0.274E-04 39119.4821
122 -225.586159 0.294E-03 0.343370 0.331E-02 0.004626 0.271E-04 39226.6263
123 -225.586158 0.292E-03 0.343298 0.328E-02 0.004627 0.269E-04 39409.0099
124 -225.586161 0.289E-03 0.343283 0.326E-02 0.004628 0.267E-04 39586.0278
125 -225.586150 0.287E-03 0.343183 0.323E-02 0.004626 0.265E-04 39727.9015
126 -225.586160 0.285E-03 0.343309 0.321E-02 0.004627 0.263E-04 39896.6633
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1209 -225.585943 0.847E-04 0.340538 0.941E-03 0.004611 0.790E-05 71735.0084
1211 -225.585938 0.847E-04 0.340487 0.940E-03 0.004610 0.790E-05 71743.5512
1213 -225.585938 0.845E-04 0.340479 0.939E-03 0.004610 0.788E-05 71751.2877
1214 -225.585938 0.845E-04 0.340478 0.938E-03 0.004610 0.788E-05 71759.6088
1215 -225.585940 0.844E-04 0.340502 0.937E-03 0.004611 0.787E-05 71781.1399
1216 -225.585937 0.844E-04 0.340466 0.937E-03 0.004610 0.787E-05 71794.8376
1217 -225.585939 0.844E-04 0.340488 0.937E-03 0.004611 0.787E-05 71808.8814
1218 -225.585934 0.844E-04 0.340437 0.937E-03 0.004610 0.788E-05 71824.9147
1220 -225.585929 0.844E-04 0.340376 0.937E-03 0.004610 0.787E-05 71831.6236
1221 -225.585931 0.843E-04 0.340383 0.936E-03 0.004610 0.787E-05 71834.9996
1222 -225.585932 0.843E-04 0.340398 0.935E-03 0.004610 0.786E-05 71846.2411
1223 -225.585929 0.843E-04 0.340355 0.936E-03 0.004610 0.786E-05 71870.7190
1225 -225.585928 0.843E-04 0.340344 0.935E-03 0.004610 0.786E-05 71875.7056
1226 -225.585925 0.842E-04 0.340316 0.935E-03 0.004609 0.786E-05 71885.0605
1227 -225.585925 0.842E-04 0.340318 0.934E-03 0.004609 0.785E-05 71887.9779
1228 -225.585927 0.841E-04 0.340343 0.934E-03 0.004610 0.785E-05 71916.9779
1229 -225.585928 0.841E-04 0.340349 0.933E-03 0.004610 0.784E-05 71928.4960
1230 -225.585926 0.840E-04 0.340326 0.932E-03 0.004609 0.784E-05 71932.2412
1231 -225.585929 0.840E-04 0.340360 0.932E-03 0.004610 0.784E-05 71962.4840
1233 -225.585930 0.839E-04 0.340374 0.931E-03 0.004610 0.782E-05 71970.8017
1234 -225.585933 0.838E-04 0.340404 0.931E-03 0.004610 0.782E-05 71974.8617
1235 -225.585931 0.838E-04 0.340382 0.930E-03 0.004610 0.782E-05 72004.8514
1237 -225.585932 0.837E-04 0.340399 0.929E-03 0.004610 0.780E-05 72006.2710
1238 -225.585933 0.836E-04 0.340408 0.928E-03 0.004610 0.780E-05 72029.4714
1239 -225.585937 0.836E-04 0.340449 0.929E-03 0.004610 0.780E-05 72050.7982
1241 -225.585935 0.835E-04 0.340426 0.927E-03 0.004610 0.779E-05 72057.9785
1242 -225.585934 0.835E-04 0.340407 0.927E-03 0.004610 0.779E-05 72079.0956
1243 -225.585938 0.835E-04 0.340454 0.927E-03 0.004611 0.779E-05 72097.0560
1244 -225.585940 0.835E-04 0.340480 0.927E-03 0.004611 0.779E-05 72101.7454
1245 -225.585943 0.834E-04 0.340513 0.927E-03 0.004611 0.778E-05 72122.5297
1246 -225.585945 0.834E-04 0.340543 0.926E-03 0.004611 0.778E-05 72135.9680
1247 -225.585948 0.834E-04 0.340578 0.926E-03 0.004611 0.778E-05 72144.5632
1248 -225.585949 0.833E-04 0.340584 0.926E-03 0.004611 0.777E-05 72151.0327
1249 -225.585951 0.833E-04 0.340606 0.925E-03 0.004612 0.777E-05 72159.1390
1250 -225.585949 0.832E-04 0.340581 0.925E-03 0.004612 0.776E-05 72181.4629
1252 -225.585943 0.832E-04 0.340524 0.924E-03 0.004611 0.776E-05 72191.2257
1253 -225.585946 0.832E-04 0.340560 0.924E-03 0.004611 0.775E-05 72199.7451
1254 -225.585944 0.831E-04 0.340535 0.924E-03 0.004611 0.775E-05 72227.7626
1256 -225.585950 0.832E-04 0.340589 0.924E-03 0.004612 0.776E-05 72234.9203
1257 -225.585958 0.835E-04 0.340684 0.928E-03 0.004612 0.779E-05 72241.6781
1258 -225.585959 0.835E-04 0.340690 0.927E-03 0.004612 0.778E-05 72251.6126
1259 -225.585959 0.834E-04 0.340698 0.926E-03 0.004612 0.778E-05 72271.4551
1261 -225.585960 0.833E-04 0.340711 0.926E-03 0.004613 0.777E-05 72282.4800
1262 -225.585958 0.833E-04 0.340695 0.925E-03 0.004612 0.776E-05 72295.1044
1263 -225.585959 0.832E-04 0.340700 0.925E-03 0.004612 0.776E-05 72322.5849
1267 -225.585965 0.825E-04 0.340772 0.918E-03 0.004613 0.768E-05 72340.4987
1268 -225.585965 0.824E-04 0.340766 0.917E-03 0.004613 0.767E-05 72350.9845
1269 -225.585967 0.824E-04 0.340795 0.917E-03 0.004613 0.767E-05 72366.2643
1270 -225.585967 0.824E-04 0.340783 0.916E-03 0.004613 0.766E-05 72369.8829
1271 -225.585968 0.823E-04 0.340795 0.916E-03 0.004613 0.766E-05 72378.3571
1272 -225.585966 0.823E-04 0.340772 0.915E-03 0.004613 0.765E-05 72388.1170
1273 -225.585967 0.822E-04 0.340788 0.915E-03 0.004613 0.765E-05 72411.7002
1274 -225.585968 0.822E-04 0.340802 0.914E-03 0.004613 0.764E-05 72422.0679
1275 -225.585969 0.821E-04 0.340813 0.913E-03 0.004613 0.764E-05 72428.2217
1276 -225.585968 0.820E-04 0.340803 0.913E-03 0.004613 0.763E-05 72459.8162
1278 -225.585965 0.819E-04 0.340766 0.912E-03 0.004613 0.762E-05 72467.9214
1279 -225.585964 0.819E-04 0.340756 0.911E-03 0.004613 0.762E-05 72484.0679
1280 -225.585968 0.819E-04 0.340802 0.912E-03 0.004613 0.762E-05 72505.7396
1283 -225.585973 0.818E-04 0.340854 0.910E-03 0.004614 0.761E-05 72525.9018
1284 -225.585970 0.818E-04 0.340820 0.910E-03 0.004613 0.761E-05 72550.2223
1287 -225.585974 0.816E-04 0.340864 0.909E-03 0.004614 0.760E-05 72559.5592
1288 -225.585979 0.817E-04 0.340914 0.909E-03 0.004614 0.761E-05 72563.9430
1289 -225.585979 0.817E-04 0.340916 0.908E-03 0.004614 0.760E-05 72574.2970
1290 -225.585981 0.816E-04 0.340932 0.908E-03 0.004615 0.760E-05 72596.3224
1293 -225.585985 0.815E-04 0.340975 0.907E-03 0.004615 0.759E-05 72611.0945
1294 -225.585987 0.815E-04 0.341005 0.906E-03 0.004615 0.759E-05 72615.2725
1295 -225.585984 0.815E-04 0.340974 0.906E-03 0.004615 0.759E-05 72640.6662
1297 -225.585986 0.814E-04 0.340981 0.905E-03 0.004615 0.758E-05 72649.1491
1298 -225.585983 0.814E-04 0.340953 0.905E-03 0.004615 0.758E-05 72658.6475
1299 -225.585987 0.814E-04 0.341003 0.905E-03 0.004615 0.758E-05 72668.4614
1300 -225.585984 0.814E-04 0.340970 0.905E-03 0.004615 0.758E-05 72686.7728
1301 -225.585984 0.813E-04 0.340967 0.905E-03 0.004615 0.757E-05 72695.2398
1302 -225.585982 0.813E-04 0.340953 0.904E-03 0.004615 0.757E-05 72705.0571
1303 -225.585988 0.814E-04 0.341015 0.905E-03 0.004615 0.758E-05 72726.1467
1304 -225.585988 0.813E-04 0.341025 0.905E-03 0.004615 0.757E-05 72731.4192
1305 -225.585988 0.813E-04 0.341013 0.904E-03 0.004615 0.756E-05 72740.8956
1306 -225.585989 0.812E-04 0.341036 0.904E-03 0.004615 0.756E-05 72747.8745
1307 -225.585986 0.812E-04 0.341002 0.904E-03 0.004615 0.756E-05 72771.1277
1311 -225.585989 0.810E-04 0.341023 0.901E-03 0.004615 0.754E-05 72784.7632
1312 -225.585988 0.810E-04 0.341007 0.901E-03 0.004615 0.754E-05 72792.3475
1313 -225.585988 0.809E-04 0.341017 0.900E-03 0.004615 0.753E-05 72819.8678
1316 -225.585988 0.808E-04 0.341018 0.898E-03 0.004615 0.752E-05 72827.1549
1317 -225.585988 0.807E-04 0.341023 0.898E-03 0.004615 0.751E-05 72829.5110
1318 -225.585987 0.807E-04 0.341015 0.897E-03 0.004615 0.751E-05 72872.2487
1321 -225.585992 0.806E-04 0.341054 0.896E-03 0.004615 0.750E-05 72878.7280
1322 -225.585988 0.806E-04 0.341017 0.896E-03 0.004615 0.750E-05 72886.3899
1323 -225.585990 0.805E-04 0.341040 0.895E-03 0.004615 0.750E-05 72891.8065
1324 -225.585987 0.805E-04 0.341006 0.895E-03 0.004615 0.750E-05 72918.3195
1326 -225.585986 0.804E-04 0.341000 0.894E-03 0.004615 0.749E-05 72919.4436
1327 -225.585987 0.804E-04 0.341009 0.894E-03 0.004615 0.748E-05 72924.9927
1328 -225.585985 0.803E-04 0.340982 0.893E-03 0.004615 0.748E-05 72944.8773
1329 -225.585985 0.803E-04 0.340984 0.893E-03 0.004615 0.747E-05 72963.3744
1330 -225.585982 0.803E-04 0.340955 0.892E-03 0.004615 0.747E-05 72973.0098
1331 -225.585978 0.803E-04 0.340915 0.893E-03 0.004614 0.748E-05 72979.5938
1332 -225.585975 0.803E-04 0.340876 0.893E-03 0.004614 0.748E-05 72986.2770
1333 -225.585974 0.803E-04 0.340865 0.892E-03 0.004614 0.747E-05 73008.0500
1335 -225.585973 0.802E-04 0.340857 0.891E-03 0.004614 0.746E-05 73011.6013
1336 -225.585973 0.801E-04 0.340860 0.891E-03 0.004614 0.746E-05 73018.5048
1337 -225.585973 0.800E-04 0.340855 0.890E-03 0.004614 0.745E-05 73055.9479
1339 -225.585972 0.799E-04 0.340839 0.889E-03 0.004614 0.744E-05 73057.4384
1340 -225.585973 0.799E-04 0.340850 0.888E-03 0.004614 0.744E-05 73062.8486
1341 -225.585973 0.798E-04 0.340855 0.888E-03 0.004614 0.743E-05 73075.3127
1342 -225.585972 0.798E-04 0.340843 0.887E-03 0.004614 0.743E-05 73103.1971
1345 -225.585973 0.800E-04 0.340849 0.888E-03 0.004614 0.745E-05 73113.5622
1346 -225.585973 0.799E-04 0.340862 0.888E-03 0.004614 0.744E-05 73124.0084
1347 -225.585970 0.799E-04 0.340827 0.888E-03 0.004613 0.745E-05 73144.7231
1349 -225.585970 0.798E-04 0.340832 0.887E-03 0.004613 0.743E-05 73156.1463
1350 -225.585968 0.797E-04 0.340809 0.886E-03 0.004613 0.743E-05 73167.2453
1351 -225.585969 0.797E-04 0.340815 0.886E-03 0.004613 0.742E-05 73194.3922
1354 -225.585972 0.796E-04 0.340846 0.884E-03 0.004614 0.742E-05 73205.3131
1355 -225.585968 0.796E-04 0.340809 0.884E-03 0.004613 0.742E-05 73209.5625
1356 -225.585965 0.796E-04 0.340774 0.885E-03 0.004613 0.742E-05 73221.0839
1357 -225.585964 0.795E-04 0.340762 0.884E-03 0.004613 0.741E-05 73240.1101
1360 -225.585974 0.797E-04 0.340862 0.885E-03 0.004614 0.742E-05 73249.9829
1361 -225.585971 0.796E-04 0.340831 0.885E-03 0.004614 0.742E-05 73257.3470
1362 -225.585970 0.796E-04 0.340818 0.884E-03 0.004613 0.742E-05 73292.4936
1365 -225.585962 0.795E-04 0.340739 0.884E-03 0.004613 0.741E-05 73295.4225
1366 -225.585962 0.795E-04 0.340735 0.883E-03 0.004613 0.741E-05 73309.5921
1367 -225.585962 0.794E-04 0.340738 0.882E-03 0.004613 0.740E-05 73318.7821
1368 -225.585960 0.794E-04 0.340711 0.882E-03 0.004612 0.740E-05 73337.3417
1369 -225.585959 0.793E-04 0.340700 0.882E-03 0.004612 0.739E-05 73341.1605
1370 -225.585958 0.793E-04 0.340694 0.881E-03 0.004612 0.739E-05 73348.7753
1371 -225.585958 0.792E-04 0.340697 0.880E-03 0.004612 0.738E-05 73365.5156
1372 -225.585956 0.792E-04 0.340676 0.880E-03 0.004612 0.738E-05 73378.8700
1373 -225.585955 0.791E-04 0.340661 0.879E-03 0.004612 0.737E-05 73385.2769
1374 -225.585957 0.791E-04 0.340678 0.879E-03 0.004612 0.737E-05 73391.3416
1375 -225.585957 0.790E-04 0.340679 0.878E-03 0.004612 0.737E-05 73421.0490
1377 -225.585957 0.789E-04 0.340683 0.877E-03 0.004612 0.736E-05 73423.3905
1378 -225.585956 0.789E-04 0.340676 0.876E-03 0.004612 0.735E-05 73438.6592
1379 -225.585958 0.789E-04 0.340701 0.876E-03 0.004612 0.735E-05 73448.5092
1380 -225.585961 0.789E-04 0.340733 0.876E-03 0.004613 0.735E-05 73467.3093
1382 -225.585965 0.788E-04 0.340766 0.875E-03 0.004613 0.734E-05 73481.9774
1383 -225.585966 0.787E-04 0.340780 0.875E-03 0.004613 0.734E-05 73491.4290
1384 -225.585968 0.787E-04 0.340810 0.875E-03 0.004613 0.734E-05 73511.8134
1386 -225.585958 0.778E-04 0.340687 0.865E-03 0.004612 0.725E-05 73523.1597
1387 -225.585962 0.779E-04 0.340725 0.866E-03 0.004613 0.725E-05 73530.4385
1388 -225.585964 0.778E-04 0.340752 0.865E-03 0.004613 0.725E-05 73537.5570
1389 -225.585962 0.778E-04 0.340735 0.865E-03 0.004613 0.724E-05 73557.6182
1390 -225.585961 0.777E-04 0.340715 0.864E-03 0.004613 0.724E-05 73576.1724
1393 -225.585959 0.776E-04 0.340697 0.863E-03 0.004613 0.722E-05 73581.2999
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.612556374612358E-003
-------
.. >>>>> [ RES MEM : 9.303932 GB ] [ VIRT MEM : 21.814705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128474.976721 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485735
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.303932 GB ] [ VIRT MEM : 21.814705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128475.211221 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485735
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9483934180588721
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.54705377
# PT2 -0.03890544 0.00007759
# rPT2 -0.03872681 0.00007724
#
# E+PT2 -225.58595921 0.00007759
# E+rPT2 -225.58578058 0.00007724
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 2.694507031559234E-003
E = -225.547053768912
Variance = 0.340697190003722 +/- 8.628211215258210E-004
PT norm = 6.791580357039412E-002 +/- 5.318950008890614E-005
PT2 = -3.890544039706778E-002 +/- 7.759435567711336E-005
rPT2 = -3.872681079904822E-002 +/- 7.723809062981592E-005
E+PT2 = -225.585959209309 +/- 7.759435567711336E-005
E+rPT2 = -225.585780579711 +/- 7.723809062981592E-005
-----
Energy components
=================
State 1
---------
Vnn = 163.504349571213
Ven = -853.127008946658
Vee = 238.703122011158
Vecp = 0.000000000000000E+000
T = 225.372483595376
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0448 -225.61183555
-0.0512 -225.61185146
-0.0576 -225.61253491
-0.0646 -225.61224276
-0.0717 -225.61280366
-0.0807 -225.61216950
-0.0909 -225.61207327
=========== ===================
* Number of unique alpha determinants 921979
* Number of unique beta determinants 922283
.. >>>>> [ RES MEM : 12.501091 GB ] [ VIRT MEM : 26.987747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130398.865182 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 34.21614618599415
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -225.5470537689 0.002695 0.116E-02
1 -225.5563414955 0.002365 0.148E-03
2 -225.5565939012 0.002460 0.152E-04
3 -225.5566327886 0.002495 0.162E-05
4 -225.5566416559 0.002500 0.366E-06
5 -225.5566440986 0.002497 0.105E-06
6 -225.5566447765 0.002497 0.321E-07
7 -225.5566449861 0.002497 0.995E-08
8 -225.5566450477 0.002497 0.292E-08
9 -225.5566450648 0.002497 0.836E-09
10 -225.5566450695 0.002497 0.228E-09
11 -225.5566450708 0.002497 0.636E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 35.330532 GB ] [ VIRT MEM : 55.175262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150523.190938 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 12.361725 GB ] [ VIRT MEM : 26.815868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150525.201107 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -225.5566450707792
* S^2 of state 1 0.2497470970520328E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.354328 GB ] [ VIRT MEM : 26.815868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150634.017616 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971462
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.406860 GB ] [ VIRT MEM : 24.161045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150641.042854 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971462
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5566450707792
.. >>>>> [ RES MEM : 14.705128 GB ] [ VIRT MEM : 27.645439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150650.775308 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971462
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.705128 GB ] [ VIRT MEM : 27.645439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150651.261710 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971462
* pt2_n_tasks_max 638
* Number of tasks 21478934
* Number of fragmented tasks 10928
* Number of threads for PT2 128
* Memory (Gb) 34.37288797177374
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -225.586959 0.127E-02 0.265677 0.152E-01 0.003597 0.107E-03 2134.1162
4 -225.587478 0.103E-02 0.270715 0.116E-01 0.003649 0.925E-04 2397.5145
5 -225.588552 0.139E-02 0.284255 0.170E-01 0.003727 0.109E-03 2634.2674
6 -225.589108 0.126E-02 0.290425 0.151E-01 0.003776 0.101E-03 2875.8106
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43 -225.589184 0.398E-03 0.290607 0.453E-02 0.003788 0.363E-04 5821.1774
44 -225.589224 0.392E-03 0.291068 0.447E-02 0.003792 0.359E-04 5831.6645
45 -225.589228 0.384E-03 0.291019 0.437E-02 0.003794 0.351E-04 5865.5945
46 -225.589235 0.375E-03 0.290967 0.428E-02 0.003796 0.344E-04 5895.3981
47 -225.589293 0.371E-03 0.291429 0.420E-02 0.003803 0.343E-04 5961.5461
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49 -225.589356 0.361E-03 0.292058 0.406E-02 0.003809 0.336E-04 6039.2385
50 -225.589412 0.358E-03 0.292734 0.404E-02 0.003813 0.331E-04 6061.2001
51 -225.589436 0.351E-03 0.293060 0.397E-02 0.003815 0.325E-04 6132.6260
53 -225.589461 0.342E-03 0.293390 0.386E-02 0.003817 0.317E-04 6168.4282
54 -225.589459 0.336E-03 0.293400 0.379E-02 0.003816 0.311E-04 6204.7279
55 -225.589471 0.330E-03 0.293579 0.372E-02 0.003818 0.307E-04 6269.5038
58 -225.589608 0.330E-03 0.295228 0.371E-02 0.003828 0.310E-04 6291.8335
61 -225.589608 0.318E-03 0.295188 0.358E-02 0.003829 0.297E-04 6339.7146
62 -225.589539 0.319E-03 0.294379 0.360E-02 0.003823 0.297E-04 6350.4372
63 -225.589503 0.316E-03 0.293932 0.357E-02 0.003820 0.294E-04 6380.6531
67 -225.589538 0.339E-03 0.294579 0.393E-02 0.003821 0.308E-04 6422.2646
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