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Ec/triazine/cc-pvdz/triazine.localized.nofci.out
Mickaël Véril 637b68b181 Update outpus
2020-12-10 11:28:58 +01:00

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Date: 10/12/2020 11:20:56
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : triazine.localized
Task server running : tcp://172.28.0.37:41279
* mo_num 99
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039340 s ] [ CPU TIME: 2.708473 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010895 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052180 s ] [ CPU TIME: 3.578891 s ] <<<<< ..
* N_int 2
MO map initialized: 12253725
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055673 s ] [ CPU TIME: 3.818103 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057616 s ] [ CPU TIME: 3.951819 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064903 s ] [ CPU TIME: 4.436368 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011410 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068300 s ] [ CPU TIME: 4.661387 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073775 s ] [ CPU TIME: 4.995585 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011490 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.077901 s ] [ CPU TIME: 5.235334 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011673 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082842 s ] [ CPU TIME: 5.575759 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011673 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084138 s ] [ CPU TIME: 5.666754 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.223160 s ] [ CPU TIME: 13.647879 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.226537 s ] [ CPU TIME: 13.871827 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230797 s ] [ CPU TIME: 14.152584 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013321 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233572 s ] [ CPU TIME: 14.336788 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8075751
cpu time : 333.766179000000 s
wall time : 5.30673503875732 s ( x 62.8948263974675 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.112225 GB ] [ VIRT MEM : 5.167946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.416352 s ] [ CPU TIME: 339.879232 s ] <<<<< ..
Buffers : 34.05917 MB / core
42.85714 % in 3.98914504051208 s 132.145729064941 MB
Molecular integrals provided:
Size of MO map 143.590488433838 MB
Number of MO integrals: 7476732
cpu time : 345.694750000000 s
wall time : 5.63186812400818 s ( x 61.3818971588366 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.753628 GB ] [ VIRT MEM : 5.877384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.025598 s ] [ CPU TIME: 685.313829 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.753628 GB ] [ VIRT MEM : 5.877384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.062252 s ] [ CPU TIME: 687.910101 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886078
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.378468 GB ] [ VIRT MEM : 6.502876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.545835 s ] [ CPU TIME: 699.323460 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.378468 GB ] [ VIRT MEM : 6.502876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.546513 s ] [ CPU TIME: 699.323937 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.878544 GB ] [ VIRT MEM : 9.003368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.946704 s ] [ CPU TIME: 702.715520 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.878784 GB ] [ VIRT MEM : 9.003368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.991482 s ] [ CPU TIME: 704.447670 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.878784 GB ] [ VIRT MEM : 9.003368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.992289 s ] [ CPU TIME: 704.505477 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.879028 GB ] [ VIRT MEM : 11.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.993271 s ] [ CPU TIME: 704.574666 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.995598 s ] [ CPU TIME: 704.737757 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.996370 s ] [ CPU TIME: 704.792914 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.998087 s ] [ CPU TIME: 704.915033 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.889599 GB ] [ VIRT MEM : 11.517559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.998866 s ] [ CPU TIME: 704.970814 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.750465 GB ] [ VIRT MEM : 13.407032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.541474 s ] [ CPU TIME: 738.758529 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.750465 GB ] [ VIRT MEM : 13.407032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.562413 s ] [ CPU TIME: 739.302617 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.753506 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.598976 s ] [ CPU TIME: 741.662345 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.753506 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.600216 s ] [ CPU TIME: 741.746445 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.753708 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.639663 s ] [ CPU TIME: 742.820433 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.753708 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.641973 s ] [ CPU TIME: 742.977234 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.653826 s ] [ CPU TIME: 743.794803 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.654647 s ] [ CPU TIME: 743.851730 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.666657 s ] [ CPU TIME: 744.678666 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.667429 s ] [ CPU TIME: 744.732983 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.667796 s ] [ CPU TIME: 744.758289 s ] <<<<< ..
* Nuclear repulsion energy 212.1077264643031
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.753895 GB ] [ VIRT MEM : 13.473251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.706631 s ] [ CPU TIME: 747.431868 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.757797 s ] [ CPU TIME: 765.172875 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.758453 s ] [ CPU TIME: 765.173344 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.777001 s ] [ CPU TIME: 765.174104 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.441418 GB ] [ VIRT MEM : 18.163212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.798233 s ] [ CPU TIME: 765.214669 s ] <<<<< ..
* Energy of state 1 -278.7163416383639
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 9.442802 GB ] [ VIRT MEM : 23.165436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.312508 s ] [ CPU TIME: 782.180950 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.442802 GB ] [ VIRT MEM : 23.165436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.313412 s ] [ CPU TIME: 782.244928 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.442978 GB ] [ VIRT MEM : 26.291420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.315225 s ] [ CPU TIME: 782.366421 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.442978 GB ] [ VIRT MEM : 26.291420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.315667 s ] [ CPU TIME: 782.396483 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.442978 GB ] [ VIRT MEM : 26.291420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.316054 s ] [ CPU TIME: 782.425292 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7163416383639
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 93
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.445004 GB ] [ VIRT MEM : 33.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.045308 s ] [ CPU TIME: 800.102237 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.444599 GB ] [ VIRT MEM : 33.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.690430 s ] [ CPU TIME: 813.867459 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.444599 GB ] [ VIRT MEM : 33.168976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.676993 s ] [ CPU TIME: 845.170692 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.444633 GB ] [ VIRT MEM : 33.168983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.716757 s ] [ CPU TIME: 846.556671 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.1546079173420024E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.71634164
# PT2 -0.76479615 0.00000000
# rPT2 -0.63338504 0.00000000
#
# E+PT2 -279.48113779 0.00000000
# E+rPT2 -279.34972667 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.716341638364
Variance = 2.93002601103138
PT norm = 0.455493459448599
PT2 = -0.764796147443100
rPT2 = -0.633385035824984
E+PT2 = -279.481137785807 +/- 0.000000000000000E+000
E+rPT2 = -279.349726674189 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.444633 GB ] [ VIRT MEM : 33.168983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.718548 s ] [ CPU TIME: 846.685017 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 = 212.107726464303
Ven = -1076.16889298279
Vee = 306.806671516454
Vecp = 0.000000000000000E+000
T = 278.538153363671
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.446724 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.760848 s ] [ CPU TIME: 849.677307 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.446724 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.764225 s ] [ CPU TIME: 849.910438 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.446724 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.767318 s ] [ CPU TIME: 850.122199 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.446964 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.784890 s ] [ CPU TIME: 896.608903 s ] <<<<< ..
* Energy of state 1 -278.7479282210147
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.447140 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.257729 s ] [ CPU TIME: 913.817286 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.447140 GB ] [ VIRT MEM : 33.192421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.258113 s ] [ CPU TIME: 913.845415 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7479282210147
.. >>>>> [ RES MEM : 12.884552 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.013554 s ] [ CPU TIME: 945.985287 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.884552 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.013871 s ] [ CPU TIME: 945.985553 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5348653905093670E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -279.4722837037 0.00 2.8171835996 0.1941203242 0.4077
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.884735 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.678307 s ] [ CPU TIME: 994.938868 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.884735 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.678596 s ] [ CPU TIME: 994.939105 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4803565989232372E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.74792822
# PT2 -0.72435548 0.00000000
# rPT2 -0.60660175 0.00000000
#
# E+PT2 -279.47228370 0.00000000
# E+rPT2 -279.35452997 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.747928221015
Variance = 2.81718359960424
PT norm = 0.440590880757549
PT2 = -0.724355482721753
rPT2 = -0.606601753640667
E+PT2 = -279.472283703736 +/- 0.000000000000000E+000
E+rPT2 = -279.354529974655 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.20399744628
Vee = 306.756565872101
Vecp = 0.000000000000000E+000
T = 278.591776888864
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6334 -279.46331763
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.884743 GB ] [ VIRT MEM : 36.631397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.888606 s ] [ CPU TIME: 1043.665471 s ] <<<<< ..
* Energy of state 1 -278.7835721671154
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.547534 s ] [ CPU TIME: 1073.999375 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.547936 s ] [ CPU TIME: 1074.028503 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7835721671154
.. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.194537 s ] [ CPU TIME: 1104.063281 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.884914 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.194786 s ] [ CPU TIME: 1104.063520 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5402806028723717E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -279.4669603275 0.00 2.7014491344 0.1807907897 0.5009
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.885193 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.011967 s ] [ CPU TIME: 1154.173747 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.885193 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.012253 s ] [ CPU TIME: 1154.173982 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1027163009747807
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.78357217
# PT2 -0.68338816 0.00000000
# rPT2 -0.57875465 0.00000000
#
# E+PT2 -279.46696033 0.00000000
# E+rPT2 -279.36232682 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.783572167115
Variance = 2.70144913443572
PT norm = 0.425195001970368
PT2 = -0.683388160395708
rPT2 = -0.578754650151868
E+PT2 = -279.466960327511 +/- 0.000000000000000E+000
E+rPT2 = -279.362326817267 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.25017731187
Vee = 306.709019924236
Vecp = 0.000000000000000E+000
T = 278.649858756213
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6066 -279.52437092
-0.6334 -279.49555272
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.885193 GB ] [ VIRT MEM : 36.631435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.212888 s ] [ CPU TIME: 1202.473475 s ] <<<<< ..
* Energy of state 1 -278.8055139876268
* S^2 of state 1 0.000000000000000
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.737037 s ] [ CPU TIME: 1221.339010 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.737420 s ] [ CPU TIME: 1221.366583 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8055139876268
.. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.378319 s ] [ CPU TIME: 1251.006762 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.885303 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.378605 s ] [ CPU TIME: 1251.006996 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5511110275983810E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -279.4617493219 0.00 2.6251327624 0.1716396511 0.4584
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.885540 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.405773 s ] [ CPU TIME: 1302.728216 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.885540 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92.406063 s ] [ CPU TIME: 1302.728455 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1360409323893081
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.80551399
# PT2 -0.65623533 0.00000000
# rPT2 -0.56009997 0.00000000
#
# E+PT2 -279.46174932 0.00000000
# E+rPT2 -279.36561396 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.805513987627
Variance = 2.62513276237070
PT norm = 0.414294160092646
PT2 = -0.656235334301823
rPT2 = -0.560099970748742
E+PT2 = -279.461749321929 +/- 0.000000000000000E+000
E+rPT2 = -279.365613958376 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.22504180194
Vee = 306.653350466480
Vecp = 0.000000000000000E+000
T = 278.658450883527
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5788 -279.46430918
-0.6066 -279.50139063
-0.6334 -279.49159572
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.885906 GB ] [ VIRT MEM : 36.631477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.641957 s ] [ CPU TIME: 1365.141047 s ] <<<<< ..
* Energy of state 1 -278.8359865891892
* S^2 of state 1 0.4588951797090352E-28
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.128328 s ] [ CPU TIME: 1389.054629 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.128726 s ] [ CPU TIME: 1389.083322 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8359865891892
.. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.797850 s ] [ CPU TIME: 1426.086808 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.886024 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.798136 s ] [ CPU TIME: 1426.087046 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5727718770503998E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -279.4571713993 0.00 2.5283947487 0.1597438241 0.6103
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.886429 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.315227 s ] [ CPU TIME: 1502.205320 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.886429 GB ] [ VIRT MEM : 36.631538 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.315519 s ] [ CPU TIME: 1502.205559 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1813679952456710
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.83598659
# PT2 -0.62118481 0.00000000
# rPT2 -0.53562243 0.00000000
#
# E+PT2 -279.45717140 0.00000000
# E+rPT2 -279.37160902 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 4.588951797090352E-029
E = -278.835986589189
Variance = 2.52839474869549
PT norm = 0.399679651876043
PT2 = -0.621184810085016
rPT2 = -0.535622434165021
E+PT2 = -279.457171399274 +/- 0.000000000000000E+000
E+rPT2 = -279.371609023354 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.18701061933
Vee = 306.568520273726
Vecp = 0.000000000000000E+000
T = 278.674777292111
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5601 -279.50279425
-0.5788 -279.48747648
-0.6066 -279.49854414
-0.6334 -279.49301721
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.887329 GB ] [ VIRT MEM : 36.643421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.164844 s ] [ CPU TIME: 1584.413779 s ] <<<<< ..
* Energy of state 1 -278.8774023006889
* S^2 of state 1 0.7562558126803762E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 55
* Number of unique alpha determinants 55
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.664329 s ] [ CPU TIME: 1608.725116 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.664744 s ] [ CPU TIME: 1608.754654 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8774023006889
.. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.338857 s ] [ CPU TIME: 1645.696338 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.887592 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.339150 s ] [ CPU TIME: 1645.696580 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6160935759544373E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
77 -279.4562906996 0.00 2.4069980879 0.1462754651 0.9915
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.890835 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.243262 s ] [ CPU TIME: 1751.785824 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.890835 GB ] [ VIRT MEM : 36.643604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.243553 s ] [ CPU TIME: 1751.786063 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2406900821225658
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.87740230
# PT2 -0.57888840 0.00000000
# rPT2 -0.50501683 0.00000000
#
# E+PT2 -279.45629070 0.00000000
# E+rPT2 -279.38241913 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 7.562558126803762E-003
E = -278.877402300689
Variance = 2.40699808785685
PT norm = 0.382459756230524
PT2 = -0.578888398903097
rPT2 = -0.505016827551534
E+PT2 = -279.456290699592 +/- 0.000000000000000E+000
E+rPT2 = -279.382419128240 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.20644611956
Vee = 306.507405971845
Vecp = 0.000000000000000E+000
T = 278.713911382720
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5356 -279.56079445
-0.5601 -279.53705619
-0.5788 -279.51976221
-0.6066 -279.51567515
-0.6334 -279.50716894
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.892952 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.251093 s ] [ CPU TIME: 1827.368391 s ] <<<<< ..
* Energy of state 1 -278.9254587042711
* S^2 of state 1 0.1163857481024207E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 88
* Number of unique alpha determinants 88
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.635556 s ] [ CPU TIME: 1857.725248 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.635965 s ] [ CPU TIME: 1857.755196 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9254587042711
.. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.649721 s ] [ CPU TIME: 1900.945103 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.893082 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.650008 s ] [ CPU TIME: 1900.945339 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7027369737625122E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
13 -279.4271804275 0.228E-01 2.3051939671 0.1191032094 1.0123
154 -279.4519547867 0.00 2.2548081111 0.1294196783 1.6372
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.893764 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.360288 s ] [ CPU TIME: 2044.787165 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.893764 GB ] [ VIRT MEM : 36.643673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.360575 s ] [ CPU TIME: 2044.787402 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3086726075692903
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.92545870
# PT2 -0.52649608 0.00000000
# rPT2 -0.46616514 0.00000000
#
# E+PT2 -279.45195479 0.00000000
# E+rPT2 -279.39162384 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.163857481024207E-002
E = -278.925458704271
Variance = 2.25480811108376
PT norm = 0.359749465953303
PT2 = -0.526496082468516
rPT2 = -0.466165140032434
E+PT2 = -279.451954786740 +/- 0.000000000000000E+000
E+rPT2 = -279.391623844304 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.24006996733
Vee = 306.439248241122
Vecp = 0.000000000000000E+000
T = 278.767636557638
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5050 -279.50206738
-0.5356 -279.52548355
-0.5601 -279.52434894
-0.5788 -279.51788408
-0.6066 -279.51593592
-0.6334 -279.51042762
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.901707 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.734877 s ] [ CPU TIME: 2111.034266 s ] <<<<< ..
* Energy of state 1 -278.9779021998268
* S^2 of state 1 0.1826643403831269E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 139
* Number of unique alpha determinants 138
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.227230 s ] [ CPU TIME: 2135.279712 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.227615 s ] [ CPU TIME: 2135.307899 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9779021998268
.. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.887938 s ] [ CPU TIME: 2172.191104 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.901894 GB ] [ VIRT MEM : 36.643833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.888223 s ] [ CPU TIME: 2172.191339 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8760237693786621E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.3592256921 0.105 1.8322907005 0.0867426942 1.0525
218 -279.4501729916 0.297E-02 2.0855708073 0.1133982179 2.0896
313 -279.4520142607 0.00 2.0893857971 0.1138470619 2.6703
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.902187 GB ] [ VIRT MEM : 36.643894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.239166 s ] [ CPU TIME: 2399.081536 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.902187 GB ] [ VIRT MEM : 36.643894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.239462 s ] [ CPU TIME: 2399.081778 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3797279336791057
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.97790220
# PT2 -0.47411206 0.00000000
# rPT2 -0.42565275 0.00000000
#
# E+PT2 -279.45201426 0.00000000
# E+rPT2 -279.40355495 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.826643403831269E-002
E = -278.977902199827
Variance = 2.08938579705524
PT norm = 0.337412302519108
PT2 = -0.474112060918767
rPT2 = -0.425652746359768
E+PT2 = -279.452014260745 +/- 0.000000000000000E+000
E+rPT2 = -279.403554946187 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.25170980805
Vee = 306.362148164817
Vecp = 0.000000000000000E+000
T = 278.803932979101
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4662 -279.52891180
-0.5050 -279.51662528
-0.5356 -279.52447530
-0.5601 -279.52405505
-0.5788 -279.52020931
-0.6066 -279.51856116
-0.6334 -279.51444661
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.914177 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.361716 s ] [ CPU TIME: 2482.541747 s ] <<<<< ..
* Energy of state 1 -279.0448567576411
* S^2 of state 1 0.1735600537973479E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 231
* Number of unique alpha determinants 230
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.200278 s ] [ CPU TIME: 2513.395263 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.200666 s ] [ CPU TIME: 2513.423211 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.0448567576411
.. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.222811 s ] [ CPU TIME: 2556.630108 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.914185 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.223123 s ] [ CPU TIME: 2556.630368 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1222597360610962E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.3542094244 0.104 1.5227026915 0.0697215609 1.6250
263 -279.4541754253 0.484E-02 1.8727620652 0.0951806967 2.6315
414 -279.4530918429 0.391E-02 1.8798692351 0.0945913543 3.6368
571 -279.4546840438 0.330E-02 1.8869138942 0.0949622181 4.6401
627 -279.4551304577 0.00 1.8876236951 0.0952171363 4.9825
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.915394 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.292750 s ] [ CPU TIME: 2949.737618 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.915394 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.293045 s ] [ CPU TIME: 2949.737861 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4664829125781957
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.04485676
# PT2 -0.41027370 0.00000000
# rPT2 -0.37460489 0.00000000
#
# E+PT2 -279.45513046 0.00000000
# E+rPT2 -279.41946165 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.735600537973479E-002
E = -279.044856757641
Variance = 1.88762369509686
PT norm = 0.308572740739911
PT2 = -0.410273700049567
rPT2 = -0.374604894719976
E+PT2 = -279.455130457691 +/- 0.000000000000000E+000
E+rPT2 = -279.419461652361 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.25296016851
Vee = 306.263814057919
Vecp = 0.000000000000000E+000
T = 278.836562888651
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4257 -279.53618997
-0.4662 -279.53336309
-0.5050 -279.52592909
-0.5356 -279.52807432
-0.5601 -279.52718732
-0.5788 -279.52438914
-0.6066 -279.52274879
=========== ===================
* Number of unique alpha determinants 368
* Number of unique beta determinants 368
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.286306 s ] [ CPU TIME: 3024.805748 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.287594 s ] [ CPU TIME: 3024.881276 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.288683 s ] [ CPU TIME: 3024.957819 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.289434 s ] [ CPU TIME: 3025.011260 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.915512 GB ] [ VIRT MEM : 36.780781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.289794 s ] [ CPU TIME: 3025.036643 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2909246832132339E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.0451152732 0.017527 0.159E-01
2 -279.1117037708 0.015961 0.277E-03
3 -279.1129698606 0.016071 0.240E-04
4 -279.1130892065 0.015865 0.234E-05
5 -279.1130997153 0.015841 0.153E-06
6 -279.1131004020 0.015842 0.746E-08
7 -279.1131004361 0.015841 0.357E-09
8 -279.1131004378 0.015842 0.209E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.916695 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.319344 s ] [ CPU TIME: 3027.126542 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.916695 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.319743 s ] [ CPU TIME: 3027.154940 s ] <<<<< ..
* Energy of state 1 -279.1131004378348
* S^2 of state 1 0.1584212643921410E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.444899 s ] [ CPU TIME: 3058.555827 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.445285 s ] [ CPU TIME: 3058.584151 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 52
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1131004378348
.. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.493221 s ] [ CPU TIME: 3101.852228 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.916843 GB ] [ VIRT MEM : 36.810501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.493512 s ] [ CPU TIME: 3101.852468 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 52
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1915896534919739E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.4609240527 0.254E-03 1.6745807931 0.0780329184 2.4317
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.914555 GB ] [ VIRT MEM : 36.807438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.769615 s ] [ CPU TIME: 3352.320864 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.914555 GB ] [ VIRT MEM : 36.807438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.769922 s ] [ CPU TIME: 3352.321118 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 52
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5509565491985748
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.11310044
# PT2 -0.34773864 0.00027986
# rPT2 -0.32257151 0.00025960
#
# E+PT2 -279.46083908 0.00027986
# E+rPT2 -279.43567195 0.00025960
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.584212643921410E-002
E = -279.113100437835
Variance = 1.67401751802959
PT norm = 0.279321155717854
PT2 = -0.347738641349843
rPT2 = -0.322571512576425
E+PT2 = -279.460839079185 +/- 2.798585446777500E-004
E+rPT2 = -279.435671950411 +/- 2.596041490060292E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.24274883325
Vee = 306.158183889732
Vecp = 0.000000000000000E+000
T = 278.863738041381
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3746 -279.53616475
-0.4257 -279.53617605
-0.4662 -279.53472490
-0.5050 -279.53018502
-0.5356 -279.53070385
-0.5601 -279.52977034
-0.5788 -279.52766138
=========== ===================
* Number of unique alpha determinants 606
* Number of unique beta determinants 606
.. >>>>> [ RES MEM : 12.914658 GB ] [ VIRT MEM : 36.807438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230.969781 s ] [ CPU TIME: 3427.820929 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5309876054525375E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.1131312151 0.015847 0.169E-01
2 -279.1818586873 0.016573 0.356E-03
3 -279.1828775973 0.016811 0.616E-04
4 -279.1829475370 0.017041 0.475E-05
5 -279.1829575503 0.017076 0.164E-06
6 -279.1829583416 0.017095 0.123E-07
7 -279.1829584024 0.017100 0.112E-08
8 -279.1829584080 0.017100 0.108E-09
9 -279.1829584086 0.017100 0.806E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.916805 GB ] [ VIRT MEM : 36.965988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.021377 s ] [ CPU TIME: 3431.515002 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.916805 GB ] [ VIRT MEM : 36.965988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.021783 s ] [ CPU TIME: 3431.544511 s ] <<<<< ..
* Energy of state 1 -279.1829584085768
* S^2 of state 1 0.1710008289064165E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.914924 s ] [ CPU TIME: 3464.053728 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.915313 s ] [ CPU TIME: 3464.082294 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 70
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1829584085768
.. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.963174 s ] [ CPU TIME: 3507.364210 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.917099 GB ] [ VIRT MEM : 36.966232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 235.963471 s ] [ CPU TIME: 3507.364453 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 70
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3302244544029236E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.4723457215 0.357E-03 1.4878039197 0.0615929283 4.0130
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.923973 GB ] [ VIRT MEM : 36.966251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.042215 s ] [ CPU TIME: 3876.874449 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.923973 GB ] [ VIRT MEM : 36.966251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.042513 s ] [ CPU TIME: 3876.874695 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 70
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6308040472868195
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.18295841
# PT2 -0.28931420 0.00025690
# rPT2 -0.27252844 0.00024200
#
# E+PT2 -279.47227261 0.00025690
# E+rPT2 -279.45548685 0.00024200
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.710008289064165E-002
E = -279.182958408577
Variance = 1.48656058759573
PT norm = 0.248178802639157
PT2 = -0.289314204169386
rPT2 = -0.272528436981748
E+PT2 = -279.472272612746 +/- 2.569033217264540E-004
E+rPT2 = -279.455486845559 +/- 2.419980067226101E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.28061119759
Vee = 306.076618172039
Vecp = 0.000000000000000E+000
T = 278.913308152671
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3226 -279.56339633
-0.3746 -279.55086210
-0.4257 -279.54582669
-0.4662 -279.54266775
-0.5050 -279.53828514
-0.5356 -279.53741862
-0.5601 -279.53600487
=========== ===================
* Number of unique alpha determinants 1149
* Number of unique beta determinants 1149
.. >>>>> [ RES MEM : 12.924240 GB ] [ VIRT MEM : 36.966251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.054918 s ] [ CPU TIME: 3952.204748 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1030906289815903E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.1829781385 0.017085 0.156E-01
2 -279.2478536558 0.016585 0.280E-03
3 -279.2490802203 0.016967 0.243E-04
4 -279.2491442092 0.016894 0.587E-05
5 -279.2491516908 0.016914 0.225E-06
6 -279.2491524766 0.016896 0.125E-07
7 -279.2491525360 0.016889 0.101E-08
8 -279.2491525409 0.016888 0.762E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.931061 GB ] [ VIRT MEM : 36.970852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.135104 s ] [ CPU TIME: 3957.962570 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.929710 GB ] [ VIRT MEM : 36.968552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256.135740 s ] [ CPU TIME: 3958.008810 s ] <<<<< ..
* Energy of state 1 -279.2491525409231
* S^2 of state 1 0.1688840476116099E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.929947 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.125691 s ] [ CPU TIME: 3993.182646 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.929947 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.126088 s ] [ CPU TIME: 3993.212049 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.2491525409231
.. >>>>> [ RES MEM : 12.930733 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.162275 s ] [ CPU TIME: 4036.587510 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.930733 GB ] [ VIRT MEM : 36.968792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.162578 s ] [ CPU TIME: 4036.587761 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6074877977371216E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.4877385711 0.555E-03 1.3229000563 0.0475827042 7.7817
13 -279.4878398659 0.161E-03 1.3225794158 0.0476147074 9.1157
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.973629 GB ] [ VIRT MEM : 37.005733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.097482 s ] [ CPU TIME: 4781.205036 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.973629 GB ] [ VIRT MEM : 37.005733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.097788 s ] [ CPU TIME: 4781.205296 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7000290414246934
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.24915254
# PT2 -0.23874919 0.00014818
# rPT2 -0.22789697 0.00014144
#
# E+PT2 -279.48790173 0.00014818
# E+rPT2 -279.47704951 0.00014144
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.688840476116099E-002
E = -279.249152540923
Variance = 1.32330338689029
PT norm = 0.218217669460130
PT2 = -0.238749188603776
rPT2 = -0.227896973718904
E+PT2 = -279.487901729527 +/- 1.481755793409045E-004
E+rPT2 = -279.477049514642 +/- 1.414403387434311E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.30101609381
Vee = 305.998435528062
Vecp = 0.000000000000000E+000
T = 278.945701560526
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2725 -279.58715272
-0.3226 -279.57573971
-0.3746 -279.56416867
-0.4257 -279.55733858
-0.4662 -279.55298025
-0.5050 -279.54834124
-0.5356 -279.54647677
=========== ===================
* Number of unique alpha determinants 1969
* Number of unique beta determinants 1965
.. >>>>> [ RES MEM : 12.974297 GB ] [ VIRT MEM : 37.005733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.082856 s ] [ CPU TIME: 4857.351544 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1952163130044937E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.2491622510 0.016888 0.138E-01
2 -279.3075240514 0.014006 0.322E-03
3 -279.3089876488 0.015201 0.200E-04
4 -279.3090789500 0.015476 0.185E-05
5 -279.3090866413 0.015552 0.185E-06
6 -279.3090874076 0.015559 0.177E-07
7 -279.3090874942 0.015552 0.218E-08
8 -279.3090875051 0.015550 0.188E-09
9 -279.3090875060 0.015550 0.149E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.989544 GB ] [ VIRT MEM : 37.238220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.279098 s ] [ CPU TIME: 4871.429456 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.985092 GB ] [ VIRT MEM : 37.231331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.280174 s ] [ CPU TIME: 4871.507391 s ] <<<<< ..
* Energy of state 1 -279.3090875060257
* S^2 of state 1 0.1554956917144106E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.982960 GB ] [ VIRT MEM : 37.231129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.389532 s ] [ CPU TIME: 4913.320788 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.982960 GB ] [ VIRT MEM : 37.231129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 291.389955 s ] [ CPU TIME: 4913.351439 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -279.3090875060257
.. >>>>> [ RES MEM : 12.981583 GB ] [ VIRT MEM : 37.227219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294.421816 s ] [ CPU TIME: 4956.743357 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.981583 GB ] [ VIRT MEM : 37.227219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294.422133 s ] [ CPU TIME: 4956.743622 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10555
* Number of fragmented tasks 315
* Number of threads for PT2 72
* Memory (Gb) 0.1162377774715424
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5043221841 0.520E-03 1.1865807312 0.0357383305 8.1375
7 -279.5044093506 0.340E-03 1.1822706497 0.0358256709 9.4091
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.119324 GB ] [ VIRT MEM : 37.364330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 315.028366 s ] [ CPU TIME: 5785.378510 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.119324 GB ] [ VIRT MEM : 37.364330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 315.028692 s ] [ CPU TIME: 5785.378785 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7583898252443708
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.30908751
# PT2 -0.19527969 0.00024840
# rPT2 -0.18852732 0.00023982
#
# E+PT2 -279.50436720 0.00024840
# E+rPT2 -279.49761482 0.00023982
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.554956917144106E-002
E = -279.309087506026
Variance = 1.18216568508589
PT norm = 0.189252324727779
PT2 = -0.195279693306140
rPT2 = -0.188527315564591
E+PT2 = -279.504367199332 +/- 2.484048319299305E-004
E+rPT2 = -279.497614821590 +/- 2.398154940954670E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.34349524014
Vee = 305.950082752655
Vecp = 0.000000000000000E+000
T = 278.976598517155
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2279 -279.59609478
-0.2725 -279.59179727
-0.3226 -279.58345992
-0.3746 -279.57380932
-0.4257 -279.56694618
-0.4662 -279.56225222
-0.5050 -279.55763234
=========== ===================
* Number of unique alpha determinants 3940
* Number of unique beta determinants 3936
.. >>>>> [ RES MEM : 13.119518 GB ] [ VIRT MEM : 37.360424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 320.415619 s ] [ CPU TIME: 5852.692815 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3892459347844124E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.3090924466 0.015549 0.111E-01
2 -279.3584446412 0.009625 0.330E-03
3 -279.3598854404 0.010050 0.570E-04
4 -279.3600486688 0.010228 0.241E-04
5 -279.3600898654 0.010460 0.264E-05
6 -279.3600985999 0.010592 0.180E-06
7 -279.3600994285 0.010635 0.173E-07
8 -279.3600995105 0.010645 0.172E-08
9 -279.3600995187 0.010648 0.191E-09
10 -279.3600995196 0.010648 0.205E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.145447 GB ] [ VIRT MEM : 37.689899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.035713 s ] [ CPU TIME: 5897.180372 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.135376 GB ] [ VIRT MEM : 37.676029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.037509 s ] [ CPU TIME: 5897.310801 s ] <<<<< ..
* Energy of state 1 -279.3600995196213
* S^2 of state 1 0.1064830093270897E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.129143 GB ] [ VIRT MEM : 37.662842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.904176 s ] [ CPU TIME: 5936.517718 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.129143 GB ] [ VIRT MEM : 37.662842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.904620 s ] [ CPU TIME: 5936.549712 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -279.3600995196213
.. >>>>> [ RES MEM : 13.129364 GB ] [ VIRT MEM : 37.658936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.576537 s ] [ CPU TIME: 5973.811503 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.129364 GB ] [ VIRT MEM : 37.658936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 325.576887 s ] [ CPU TIME: 5973.811799 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21110
* Number of fragmented tasks 315
* Number of threads for PT2 72
* Memory (Gb) 0.2271781027317047
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5211013114 0.279E-02 1.0724840041 0.0266759973 10.4883
6 -279.5207103296 0.118E-02 1.0674314428 0.0266539080 11.8982
7 -279.5206470332 0.976E-03 1.0663524335 0.0266554008 13.4708
9 -279.5207792521 0.745E-03 1.0677258585 0.0266672693 15.6606
12 -279.5209898697 0.599E-03 1.0691355446 0.0266978508 17.5801
14 -279.5212192034 0.480E-03 1.0711316269 0.0267269990 18.6579
18 -279.5212488270 0.429E-03 1.0712547859 0.0267319054 20.5573
20 -279.5212044859 0.383E-03 1.0713088071 0.0267205824 22.8233
24 -279.5208435705 0.357E-03 1.0680782177 0.0266792272 25.2915
27 -279.5207089423 0.383E-03 1.0671685859 0.0266600452 27.1094
30 -279.5208795092 0.309E-03 1.0683808573 0.0266834134 29.0023
32 -279.5208563769 0.294E-03 1.0682846829 0.0266793594 30.5036
34 -279.5208621973 0.253E-03 1.0682723172 0.0266809084 32.0423
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.357227 GB ] [ VIRT MEM : 37.857410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.926710 s ] [ CPU TIME: 8330.775945 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.357227 GB ] [ VIRT MEM : 37.857410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 366.927049 s ] [ CPU TIME: 8330.776231 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8040598853706119
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.36009952
# PT2 -0.16081868 0.00025206
# rPT2 -0.15663810 0.00024550
#
# E+PT2 -279.52091820 0.00025206
# E+rPT2 -279.51673762 0.00024550
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.064830093270897E-002
E = -279.360099519621
Variance = 1.06863484883597
PT norm = 0.163368961711809
PT2 = -0.160818679071048
rPT2 = -0.156638099415716
E+PT2 = -279.520918198692 +/- 2.520551849425631E-004
E+rPT2 = -279.516737619037 +/- 2.455028566665270E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726464303
Ven = -1076.41093651580
Vee = 305.924957410577
Vecp = 0.000000000000000E+000
T = 279.018153121302
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1885 -279.61066776
-0.2279 -279.60326973
-0.2725 -279.59793284
-0.3226 -279.59055014
-0.3746 -279.58205640
-0.4257 -279.57543629
-0.4662 -279.57068653
=========== ===================
* Number of unique alpha determinants 7678
* Number of unique beta determinants 7678
.. >>>>> [ RES MEM : 13.359364 GB ] [ VIRT MEM : 37.857410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.339060 s ] [ CPU TIME: 8405.671037 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7712787017226219E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -279.3601018201 0.010649 0.777E-02
2 -279.3963579738 0.006868 0.272E-03
3 -279.3973419021 0.006737 0.580E-04
4 -279.3974411612 0.006584 0.105E-04
5 -279.3974641620 0.006516 0.100E-05
6 -279.3974688880 0.006478 0.124E-06
7 -279.3974695384 0.006467 0.153E-07
8 -279.3974696178 0.006465 0.175E-08
9 -279.3974696268 0.006465 0.212E-09
10 -279.3974696279 0.006466 0.254E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.401344 GB ] [ VIRT MEM : 37.902279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 374.015232 s ] [ CPU TIME: 8526.041256 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.381283 GB ] [ VIRT MEM : 37.874439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 374.018521 s ] [ CPU TIME: 8526.277772 s ] <<<<< ..
* Energy of state 1 -279.3974696279297
* S^2 of state 1 0.6465655408281719E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.371059 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.139174 s ] [ CPU TIME: 8575.543096 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.371059 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.139670 s ] [ CPU TIME: 8575.578449 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -279.3974696279297
.. >>>>> [ RES MEM : 13.371292 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.815422 s ] [ CPU TIME: 8613.067835 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.371292 GB ] [ VIRT MEM : 37.859703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 378.815795 s ] [ CPU TIME: 8613.068173 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 47544
* Number of fragmented tasks 5510
* Number of threads for PT2 72
* Memory (Gb) 0.4490587532520294
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -279.5335404177 0.114E-02 0.9805291575 0.0204908776 12.9803
5 -279.5335712513 0.994E-03 0.9767017222 0.0205535189 15.2396
6 -279.5338878437 0.866E-03 0.9805131157 0.0205783185 16.7546
7 -279.5340833587 0.886E-03 0.9821441519 0.0206028596 18.0678
8 -279.5336829753 0.825E-03 0.9780974056 0.0205646348 20.6506
9 -279.5340138173 0.839E-03 0.9797699300 0.0206212825 22.5946
12 -279.5344709230 0.680E-03 0.9832653486 0.0206815990 24.1227
14 -279.5340737685 0.582E-03 0.9798930308 0.0206334097 26.5118
17 -279.5341762085 0.502E-03 0.9806873228 0.0206492364 28.1616
18 -279.5340935569 0.485E-03 0.9800996080 0.0206371945 29.2245
19 -279.5339439515 0.483E-03 0.9791717532 0.0206133558 31.4193
20 -279.5337652654 0.492E-03 0.9777163623 0.0205896130 32.7606
23 -279.5336528656 0.422E-03 0.9772967460 0.0205681589 34.4430
24 -279.5337234789 0.410E-03 0.9777616482 0.0205785743 35.6946
26 -279.5337095609 0.373E-03 0.9777665072 0.0205747830 36.7952
27 -279.5336967782 0.359E-03 0.9778433345 0.0205702540 37.8446
28 -279.5336895396 0.347E-03 0.9779149882 0.0205672542 39.2096
29 -279.5337245796 0.337E-03 0.9784513477 0.0205685809 40.8846
30 -279.5337510652 0.333E-03 0.9787819836 0.0205699412 42.1296
32 -279.5337818780 0.273E-03 0.9791496619 0.0205720317 44.0016
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