loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
68e1741294
CBD/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

4580 lines
274 KiB
Plaintext
Raw Blame History

Date: 22/01/2021 14:25:43
===============
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 : CBD_D2h
Task server running : tcp://172.28.1.91:41279
[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored
[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported.
[0] MPI startup(): Similar variables:
I_MPI_EXTRA_FILESYSTEM
I_MPI_EXTRA_FILESYSTEM_FORCE
[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started.
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.034378 GB ] [ VIRT MEM : 6.659218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001005 s ] [ CPU TIME: 0.183272 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.034378 GB ] [ VIRT MEM : 6.659218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002205 s ] [ CPU TIME: 0.249244 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.034607 GB ] [ VIRT MEM : 6.659218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004939 s ] [ CPU TIME: 0.404522 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034607 GB ] [ VIRT MEM : 6.659218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005911 s ] [ CPU TIME: 0.461067 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034828 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018174 s ] [ CPU TIME: 1.167660 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034866 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021849 s ] [ CPU TIME: 1.402507 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034893 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024997 s ] [ CPU TIME: 1.592268 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034916 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027856 s ] [ CPU TIME: 1.765487 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.035057 GB ] [ VIRT MEM : 6.659229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031205 s ] [ CPU TIME: 1.979979 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.035057 GB ] [ VIRT MEM : 6.659252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031833 s ] [ CPU TIME: 2.023544 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036552 GB ] [ VIRT MEM : 6.800060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085328 s ] [ CPU TIME: 4.525640 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036720 GB ] [ VIRT MEM : 6.800060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087921 s ] [ CPU TIME: 4.703453 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036736 GB ] [ VIRT MEM : 6.800060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090964 s ] [ CPU TIME: 4.911919 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036739 GB ] [ VIRT MEM : 6.800060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093424 s ] [ CPU TIME: 5.080312 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 97.3610220000000 s
wall time : 1.62473392486572 s ( x 59.9242869924357 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.088409 GB ] [ VIRT MEM : 6.899769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.687357 s ] [ CPU TIME: 100.861166 s ] <<<<< ..
Buffers : 17.57608 MB / core
14.28571 % in 3.60963582992554 s 96.0537643432617 MB
Molecular integrals provided:
Size of MO map 96.0537643432617 MB
Number of MO integrals: 5250420
cpu time : 291.581383000000 s
wall time : 4.49514508247375 s ( x 64.8658447392176 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.638351 GB ] [ VIRT MEM : 7.498516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.153641 s ] [ CPU TIME: 391.106370 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.638351 GB ] [ VIRT MEM : 7.498516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.154623 s ] [ CPU TIME: 391.176459 s ] <<<<< ..
* Number of determinants 1321
* Dimension of the psi arrays 100000
Read psi_coef 1321 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.640022 GB ] [ VIRT MEM : 7.500015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.175644 s ] [ CPU TIME: 392.516910 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.640022 GB ] [ VIRT MEM : 7.500015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.176255 s ] [ CPU TIME: 392.560125 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.639217 GB ] [ VIRT MEM : 7.499176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.204717 s ] [ CPU TIME: 394.265935 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.639393 GB ] [ VIRT MEM : 7.499359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.249246 s ] [ CPU TIME: 397.378201 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.639393 GB ] [ VIRT MEM : 7.499359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.249899 s ] [ CPU TIME: 397.425102 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.639393 GB ] [ VIRT MEM : 7.502346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.251307 s ] [ CPU TIME: 397.524373 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.679211 GB ] [ VIRT MEM : 7.546349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.256010 s ] [ CPU TIME: 397.845258 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.679211 GB ] [ VIRT MEM : 7.546349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.256654 s ] [ CPU TIME: 397.891433 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.679211 GB ] [ VIRT MEM : 7.546349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.257693 s ] [ CPU TIME: 397.965517 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.679211 GB ] [ VIRT MEM : 7.546349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.258297 s ] [ CPU TIME: 398.008741 s ] <<<<< ..
* Number of unique alpha determinants 661
* Number of unique beta determinants 661
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.679707 GB ] [ VIRT MEM : 7.552334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.260975 s ] [ CPU TIME: 398.199743 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.679707 GB ] [ VIRT MEM : 7.552334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.262014 s ] [ CPU TIME: 398.273837 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.682106 GB ] [ VIRT MEM : 7.622513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.275077 s ] [ CPU TIME: 399.179072 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.682106 GB ] [ VIRT MEM : 7.622513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.275766 s ] [ CPU TIME: 399.227907 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.682747 GB ] [ VIRT MEM : 7.622513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.278200 s ] [ CPU TIME: 399.398148 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.682747 GB ] [ VIRT MEM : 7.622513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.279890 s ] [ CPU TIME: 399.519161 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.760887 s ] [ CPU TIME: 433.989053 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.761521 s ] [ CPU TIME: 434.035109 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.762121 s ] [ CPU TIME: 434.078400 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.763230 s ] [ CPU TIME: 434.156405 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.763506 s ] [ CPU TIME: 434.177117 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.076775 GB ] [ VIRT MEM : 9.739540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.764153 s ] [ CPU TIME: 434.223342 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.082649 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.772833 s ] [ CPU TIME: 434.843750 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.082649 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.773462 s ] [ CPU TIME: 434.888756 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 1.083351 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.774426 s ] [ CPU TIME: 434.958096 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.083351 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.775067 s ] [ CPU TIME: 435.004159 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.083351 GB ] [ VIRT MEM : 9.744026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.776357 s ] [ CPU TIME: 435.095442 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.083591 GB ] [ VIRT MEM : 9.744076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.777009 s ] [ CPU TIME: 435.142339 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.083591 GB ] [ VIRT MEM : 9.744076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.777886 s ] [ CPU TIME: 435.204634 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.083591 GB ] [ VIRT MEM : 9.744076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.778475 s ] [ CPU TIME: 435.246418 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.083591 GB ] [ VIRT MEM : 9.744076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.778751 s ] [ CPU TIME: 435.266844 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.3829188644886017E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6465889745 0.000000 0.745E-12 -153.6324660478 2.000000 0.293E-10
2 -153.6465889745 0.000000 0.284E-12 -153.6324660478 2.000000 0.821E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.087170 GB ] [ VIRT MEM : 9.748184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.817547 s ] [ CPU TIME: 438.049768 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.087170 GB ] [ VIRT MEM : 9.748184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.818513 s ] [ CPU TIME: 438.118505 s ] <<<<< ..
* Energy of state 1 -153.6465889744699
* S^2 of state 1 0.4397116596292531E-11
* Energy of state 2 -153.6324660477977
* S^2 of state 2 2.000000065322095
* Saved determinants 1321
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.922044 s ] [ CPU TIME: 444.591745 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.105555
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.922904 s ] [ CPU TIME: 444.653568 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.924186 s ] [ CPU TIME: 444.744112 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.924484 s ] [ CPU TIME: 444.767072 s ] <<<<< ..
* Number of generators 414
.. >>>>> [ RES MEM : 1.087467 GB ] [ VIRT MEM : 9.748497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.924758 s ] [ CPU TIME: 444.786995 s ] <<<<< ..
* Number of selectors 414
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6465889744699
* PT2 Energy denominator -153.6324660477977
.. >>>>> [ RES MEM : 1.091991 GB ] [ VIRT MEM : 9.755981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.932188 s ] [ CPU TIME: 445.318683 s ] <<<<< ..
* Number of generators 203
.. >>>>> [ RES MEM : 1.091991 GB ] [ VIRT MEM : 9.755981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.932470 s ] [ CPU TIME: 445.340279 s ] <<<<< ..
* Number of selectors 203
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 203
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2136610377579927E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 76
Active MOs:
5 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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.098652 GB ] [ VIRT MEM : 9.777473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.971176 s ] [ CPU TIME: 447.480255 s ] <<<<< ..
3 -154.2021043337 0.174 1.3618923840 0.3232539363 1.9341
202 -154.3521065943 0.00 1.5756767454 0.4462188643 1.9627
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.118549 GB ] [ VIRT MEM : 9.808739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.920435 s ] [ CPU TIME: 511.883180 s ] <<<<< ..
* Number of generators 213
.. >>>>> [ RES MEM : 1.118549 GB ] [ VIRT MEM : 9.808739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.920734 s ] [ CPU TIME: 511.904034 s ] <<<<< ..
* Number of selectors 213
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 213
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2136659812182188E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
212 -154.2527946816 0.00 1.5258467680 0.3010436857 0.8176
========== ================= =========== =============== =============== =================
n_d = 1868
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.105555
.. >>>>> [ RES MEM : 1.121067 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.761330 s ] [ CPU TIME: 569.724516 s ] <<<<< ..
* Number of generators 414
.. >>>>> [ RES MEM : 1.121067 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.761621 s ] [ CPU TIME: 569.745814 s ] <<<<< ..
* Number of selectors 414
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.046856 0.9552413
# Total weight 1.046856 2.011312
* Correlation ratio 0.7439391832478085E-03
Summary at N_det = 1321
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.64658897 -153.63246605
# Excit. (au) 0.00000000 0.01412293
# Excit. (eV) 0.00000000 0.38430456
# PT2 -0.70551762 0.00000000 -0.62032863 0.00000000
# rPT2 -0.48783600 0.00000000 -0.47679309 0.00000000
#
# E+PT2 -154.35210659 0.00000000 -154.25279468 0.00000000
# E+rPT2 -154.13442497 0.00000000 -154.10925913 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.09931191 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.70241585 0.00000000
# ============ ============================= =============================
N_det = 1321
N_states = 2
N_sop = 661
* State 1
< S^2 > = 4.397116596292531E-012
E = -153.646588974470
Variance = 1.57567674539424
PT norm = 0.667996155906378
PT2 = -0.705517619808163
rPT2 = -0.487835995796437
E+PT2 = -154.352106594278 +/- 0.000000000000000E+000
E+rPT2 = -154.134424970266 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000006532209
E = -153.632466047798
Variance = 1.52584676802079
PT norm = 0.548674480649721
PT2 = -0.620328633839138
rPT2 = -0.476793085927502
E+PT2 = -154.252794681637 +/- 0.000000000000000E+000
E+rPT2 = -154.109259133725 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.412292667220072E-002 0.384304559413362
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 9.931191264122496E-002 2.70241584608730
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 2.516583654113447E-002 0.684797559931133
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.121067 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.764932 s ] [ CPU TIME: 569.976298 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 = 98.8385717800406
Ven = -555.050507395890
Vee = 149.112385522164
Vecp = 0.000000000000000E+000
T = 153.452961119215
State 2
---------
Vnn = 98.8385717800406
Ven = -555.505733454510
Vee = 149.256617030746
Vecp = 0.000000000000000E+000
T = 153.778078595926
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.128181 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.790600 s ] [ CPU TIME: 571.769936 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.128181 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.794291 s ] [ CPU TIME: 572.016771 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.128181 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.797102 s ] [ CPU TIME: 572.205250 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.128181 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.814934 s ] [ CPU TIME: 573.419051 s ] <<<<< ..
* Number of unique alpha determinants 1036
* Number of unique beta determinants 1036
.. >>>>> [ RES MEM : 1.131031 GB ] [ VIRT MEM : 9.810226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.844406 s ] [ CPU TIME: 575.505986 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3204
* Number of threads for diagonalization 72
* Memory(Gb) 0.7434237748384476E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6469471836 0.000386 0.284E+00 -153.6325045497 1.999959 0.131E+00
2 -153.8340085694 0.000390 0.108E-01 -153.7776699510 2.000022 0.871E-02
3 -153.8443530748 0.000106 0.613E-03 -153.7841184052 2.000003 0.313E-03
4 -153.8450277606 0.000014 0.846E-04 -153.7845408463 2.000000 0.277E-04
5 -153.8451350318 0.000001 0.104E-04 -153.7845777914 2.000000 0.192E-05
6 -153.8451507851 0.000000 0.969E-06 -153.7845810955 2.000000 0.213E-06
7 -153.8451521836 0.000000 0.986E-07 -153.7845815145 2.000000 0.712E-07
8 -153.8451523283 0.000000 0.167E-07 -153.7845816355 2.000000 0.174E-07
9 -153.8451523535 0.000000 0.213E-08 -153.7845816615 2.000000 0.185E-08
10 -153.8451523568 0.000000 0.257E-09 -153.7845816643 2.000000 0.260E-09
11 -153.8451523572 0.000000 0.479E-10 -153.7845816647 2.000000 0.441E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.140060 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.189152 s ] [ CPU TIME: 599.609113 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.140060 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.189510 s ] [ CPU TIME: 599.633758 s ] <<<<< ..
* Energy of state 1 -153.8451523571551
* S^2 of state 1 0.1206446574841199E-09
* Energy of state 2 -153.7845816647011
* S^2 of state 2 2.000000036169487
* Saved determinants 3204
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.046856 0.9552413
# Total weight 1.046856 1.884578
.. >>>>> [ RES MEM : 1.140327 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.339517 s ] [ CPU TIME: 607.752801 s ] <<<<< ..
* Number of generators 2287
.. >>>>> [ RES MEM : 1.140327 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.339810 s ] [ CPU TIME: 607.774274 s ] <<<<< ..
* Number of selectors 2287
* Number of comb teeth 58
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8451523571551
* PT2 Energy denominator -153.7845816647011
.. >>>>> [ RES MEM : 1.140827 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.353963 s ] [ CPU TIME: 608.761275 s ] <<<<< ..
* Number of generators 806
.. >>>>> [ RES MEM : 1.140827 GB ] [ VIRT MEM : 9.816013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.354451 s ] [ CPU TIME: 608.795637 s ] <<<<< ..
* Number of selectors 806
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 806
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4199512906372547E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0996059126 0.108 0.8388107161 0.0866923460 3.2568
796 -154.2182500710 0.00 1.1653322603 0.1305703232 3.3908
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.165356 GB ] [ VIRT MEM : 9.833080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.771736 s ] [ CPU TIME: 847.064608 s ] <<<<< ..
* Number of generators 1482
.. >>>>> [ RES MEM : 1.165356 GB ] [ VIRT MEM : 9.833080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.772019 s ] [ CPU TIME: 847.085865 s ] <<<<< ..
* Number of selectors 1482
* Number of comb teeth 43
* pt2_n_tasks_max 1
* Number of tasks 1482
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4202979855239392E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1641760167 0.403E-03 1.1770328276 0.1344550761 1.3329
========== ================= =========== =============== =============== =================
n_d = 4531
Using pt2-matching weight in selection
# PT2 weight 1.046856 0.9552413
# Total weight 1.046856 1.884578
.. >>>>> [ RES MEM : 0.953876 GB ] [ VIRT MEM : 9.618816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.591402 s ] [ CPU TIME: 973.343631 s ] <<<<< ..
* Number of generators 2287
.. >>>>> [ RES MEM : 0.953876 GB ] [ VIRT MEM : 9.618816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.591761 s ] [ CPU TIME: 973.369397 s ] <<<<< ..
* Number of selectors 2287
* Number of comb teeth 58
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.018832 0.9815158
# Total weight 1.018832 1.936415
* Correlation ratio 0.3760888952573979
Summary at N_det = 3204
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.84515236 -153.78458166
# Excit. (au) 0.00000000 0.06057069
# Excit. (eV) 0.00000000 1.64821314
# PT2 -0.37309771 0.00000000 -0.37948825 0.00013167
# rPT2 -0.33000841 0.00000000 -0.33451624 0.00011607
#
# E+PT2 -154.21825007 0.00000000 -154.16406991 0.00013167
# E+rPT2 -154.17516077 0.00000000 -154.11909791 0.00011607
# Excit. (au) 0.00000000 0.00000000 0.05418016 0.00013167
# Excit. (eV) 0.00000000 0.00000000 1.47431784 0.00358289
# ============ ============================= =============================
N_det = 3204
N_states = 2
N_sop = 983
* State 1
< S^2 > = 1.206446574841199E-010
E = -153.845152357155
Variance = 1.16533226031996
PT norm = 0.361345158004033
PT2 = -0.373097713850381
rPT2 = -0.330008409198357
E+PT2 = -154.218250071005 +/- 0.000000000000000E+000
E+rPT2 = -154.175160766353 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.00000003616949
E = -153.784581664701
Variance = 1.17636317602900
PT norm = 0.366659137233518
PT2 = -0.379488245646521
rPT2 = -0.334516242329552
E+PT2 = -154.164069910348 +/- 1.316686921854292E-004
E+rPT2 = -154.119097907031 +/- 1.160650340230636E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.057069245395041E-002 1.64821313720313
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.418016065781012E-002 1.47431784174946
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.606285932276478E-002 1.52554870187760
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.907099943070
Vee = 149.291868459367
Vecp = 0.000000000000000E+000
T = 153.931507346508
State 2
---------
Vnn = 98.8385717800406
Ven = -555.612826171203
Vee = 149.059259213075
Vecp = 0.000000000000000E+000
T = 153.930413513386
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4878 -154.26033697
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4768 -154.14223048 0.11810649 3.21384265
=========== =================== =================== ===================
* Number of unique alpha determinants 1892
* Number of unique beta determinants 1892
.. >>>>> [ RES MEM : 0.956059 GB ] [ VIRT MEM : 9.618816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.671498 s ] [ CPU TIME: 978.823140 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 7738
* Number of threads for diagonalization 72
* Memory(Gb) 0.1597600057721138E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8451707687 0.000018 0.365E-01 -153.7846058386 2.000002 0.402E-01
2 -153.9241481241 0.000014 0.351E-02 -153.8696430687 2.000005 0.402E-02
3 -153.9259898581 0.000003 0.300E-03 -153.8720485543 2.000001 0.258E-03
4 -153.9262651100 0.000000 0.102E-04 -153.8723501897 2.000000 0.140E-04
5 -153.9262817485 0.000000 0.115E-05 -153.8723712631 2.000000 0.115E-05
6 -153.9262834378 0.000000 0.147E-06 -153.8723731724 2.000000 0.886E-07
7 -153.9262836944 0.000000 0.184E-07 -153.8723733320 2.000000 0.864E-08
8 -153.9262837290 0.000000 0.221E-08 -153.8723733452 2.000000 0.106E-08
9 -153.9262837328 0.000000 0.240E-09 -153.8723733472 2.000000 0.180E-09
10 -153.9262837332 0.000000 0.288E-10 -153.8723733475 2.000000 0.223E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 0.965607 GB ] [ VIRT MEM : 9.625751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.131477 s ] [ CPU TIME: 1011.505126 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.963078 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.132235 s ] [ CPU TIME: 1011.560339 s ] <<<<< ..
* Energy of state 1 -153.9262837331693
* S^2 of state 1 0.9237268739193429E-11
* Energy of state 2 -153.8723733475144
* S^2 of state 2 1.999999950503522
* Saved determinants 7738
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.018832 0.9815158
# Total weight 1.018832 1.937207
.. >>>>> [ RES MEM : 0.963078 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.402744 s ] [ CPU TIME: 1024.794996 s ] <<<<< ..
* Number of generators 6788
.. >>>>> [ RES MEM : 0.963078 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.403052 s ] [ CPU TIME: 1024.817584 s ] <<<<< ..
* Number of selectors 6788
* Number of comb teeth 81
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9262837331693
* PT2 Energy denominator -153.8723733475144
.. >>>>> [ RES MEM : 0.964066 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.414408 s ] [ CPU TIME: 1025.629965 s ] <<<<< ..
* Number of generators 2047
.. >>>>> [ RES MEM : 0.964066 GB ] [ VIRT MEM : 9.622284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.414685 s ] [ CPU TIME: 1025.650523 s ] <<<<< ..
* Number of selectors 2047
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 2047
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9165836010128260E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2043562525 0.368E-03 0.9661012081 0.0868244593 4.3581
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.100300 GB ] [ VIRT MEM : 9.737446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.040026 s ] [ CPU TIME: 1346.270816 s ] <<<<< ..
* Number of generators 4748
.. >>>>> [ RES MEM : 1.100300 GB ] [ VIRT MEM : 9.737446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.040345 s ] [ CPU TIME: 1346.294049 s ] <<<<< ..
* Number of selectors 4748
* Number of comb teeth 72
* pt2_n_tasks_max 1
* Number of tasks 4748
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9179212138056755E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1483821102 0.996E-03 0.9608478245 0.0860712986 2.6474
15 -154.1486238159 0.153E-03 0.9614985057 0.0861512315 3.6836
========== ================= =========== =============== =============== =================
n_d = 10943
Using pt2-matching weight in selection
# PT2 weight 1.018832 0.9815158
# Total weight 1.018832 1.937207
.. >>>>> [ RES MEM : 1.113865 GB ] [ VIRT MEM : 9.753239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.039416 s ] [ CPU TIME: 1623.991214 s ] <<<<< ..
* Number of generators 6788
.. >>>>> [ RES MEM : 1.113865 GB ] [ VIRT MEM : 9.753239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.039721 s ] [ CPU TIME: 1624.013950 s ] <<<<< ..
* Number of selectors 6788
* Number of comb teeth 81
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.030662 0.9702501
# Total weight 1.030662 1.914971
* Correlation ratio 0.5226041816619130
Summary at N_det = 7738
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.92628373 -153.87237335
# Excit. (au) 0.00000000 0.05391039
# Excit. (eV) 0.00000000 1.46697689
# PT2 -0.27804261 0.00002391 -0.27627019 0.00015877
# rPT2 -0.25583127 0.00002200 -0.25435883 0.00014618
#
# E+PT2 -154.20432634 0.00002391 -154.14864353 0.00015877
# E+rPT2 -154.18211501 0.00002200 -154.12673218 0.00014618
# Excit. (au) 0.00000000 0.00003382 0.05568281 0.00016056
# Excit. (eV) 0.00000000 0.00092027 1.51520698 0.00436909
# ============ ============================= =============================
N_det = 7738
N_states = 2
N_sop = 1567
* State 1
< S^2 > = 9.237268739193429E-012
E = -153.926283733169
Variance = 0.965831112902967
PT norm = 0.294652754678813
PT2 = -0.278042608621446
rPT2 = -0.255831274477773
E+PT2 = -154.204326341791 +/- 2.391392603033132E-005
E+rPT2 = -154.182115007647 +/- 2.200357061976927E-005
* State 2
< S^2 > = 1.99999995050352
E = -153.872373347514
Variance = 0.961842658409557
PT norm = 0.293502111794393
PT2 = -0.276270185940690
rPT2 = -0.254358828809415
E+PT2 = -154.148643533455 +/- 1.587700380424833E-004
E+rPT2 = -154.126732176324 +/- 1.461777744457091E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.391038565483086E-002 1.46697688713948
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.568280833558664E-002 1.51520698372158
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.538283132318611E-002 1.50704419025387
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.017591273565
Vee = 149.233468589467
Vecp = 0.000000000000000E+000
T = 154.019267170888
State 2
---------
Vnn = 98.8385717800406
Ven = -555.707057418766
Vee = 148.987129645167
Vecp = 0.000000000000000E+000
T = 154.008982646043
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3300 -154.20609965
-0.4878 -154.24041461
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3345 -154.15095756 0.05514210 1.50049352
-0.4768 -154.14587952 0.09453509 2.57243181
=========== =================== =================== ===================
* Number of unique alpha determinants 3718
* Number of unique beta determinants 3718
.. >>>>> [ RES MEM : 1.120087 GB ] [ VIRT MEM : 9.800159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.175200 s ] [ CPU TIME: 1633.548331 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 18699
* Number of threads for diagonalization 72
* Memory(Gb) 0.3590680286288261E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9262899586 0.000005 0.289E-01 -153.8724036324 2.000004 0.296E-01
2 -153.9995137165 0.000006 0.271E-02 -153.9481731227 2.000003 0.189E-02
3 -154.0011097776 0.000001 0.214E-03 -153.9497124034 2.000001 0.179E-03
4 -154.0013292644 0.000000 0.913E-05 -153.9498933577 2.000000 0.750E-05
5 -154.0013432310 0.000000 0.785E-06 -153.9499055546 2.000000 0.576E-06
6 -154.0013443997 0.000000 0.695E-07 -153.9499065679 2.000000 0.536E-07
7 -154.0013445178 0.000000 0.657E-08 -153.9499066677 2.000000 0.394E-08
8 -154.0013445305 0.000000 0.764E-09 -153.9499066759 2.000000 0.436E-09
9 -154.0013445319 0.000000 0.738E-10 -153.9499066767 2.000000 0.686E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.156227 GB ] [ VIRT MEM : 10.230228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.966452 s ] [ CPU TIME: 1689.512497 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.148071 GB ] [ VIRT MEM : 10.217251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.967931 s ] [ CPU TIME: 1689.617986 s ] <<<<< ..
* Energy of state 1 -154.0013445319245
* S^2 of state 1 0.3604199029952028E-10
* Energy of state 2 -153.9499066767062
* S^2 of state 2 2.000000024237031
* Saved determinants 18699
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.030662 0.9702501
# Total weight 1.030662 1.922858
.. >>>>> [ RES MEM : 1.154007 GB ] [ VIRT MEM : 10.218998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.432683 s ] [ CPU TIME: 1710.938211 s ] <<<<< ..
* Number of generators 17678
.. >>>>> [ RES MEM : 1.154007 GB ] [ VIRT MEM : 10.218998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.433009 s ] [ CPU TIME: 1710.962233 s ] <<<<< ..
* Number of selectors 17678
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0013445319245
* PT2 Energy denominator -153.9499066767062
.. >>>>> [ RES MEM : 1.156494 GB ] [ VIRT MEM : 10.218998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.448773 s ] [ CPU TIME: 1712.077735 s ] <<<<< ..
* Number of generators 4964
.. >>>>> [ RES MEM : 1.156494 GB ] [ VIRT MEM : 10.218998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.449058 s ] [ CPU TIME: 1712.098730 s ] <<<<< ..
* Number of selectors 4964
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 4964
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2117117877304554
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1991207566 0.323E-03 0.7676529373 0.0548966666 6.9398
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.448345 GB ] [ VIRT MEM : 10.414524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.722045 s ] [ CPU TIME: 2216.791424 s ] <<<<< ..
* Number of generators 12737
.. >>>>> [ RES MEM : 1.448345 GB ] [ VIRT MEM : 10.414524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.722381 s ] [ CPU TIME: 2216.815701 s ] <<<<< ..
* Number of selectors 12737
* Number of comb teeth 91
* pt2_n_tasks_max 2
* Number of tasks 13040
* Number of fragmented tasks 303
* Number of threads for PT2 72
* Memory (Gb) 0.2121346294507384
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1440921726 0.295E-03 0.7589855284 0.0535050206 2.7842
========== ================= =========== =============== =============== =================
n_d = 26444
Using pt2-matching weight in selection
# PT2 weight 1.030662 0.9702501
# Total weight 1.030662 1.922858
.. >>>>> [ RES MEM : 1.447987 GB ] [ VIRT MEM : 10.411636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.341677 s ] [ CPU TIME: 2471.362747 s ] <<<<< ..
* Number of generators 17678
.. >>>>> [ RES MEM : 1.447987 GB ] [ VIRT MEM : 10.411636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.342004 s ] [ CPU TIME: 2471.386977 s ] <<<<< ..
* Number of selectors 17678
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.019567 0.9808089
# Total weight 1.019567 1.943784
* Correlation ratio 0.6546189655040158
Summary at N_det = 18699
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.00134453 -153.94990668
# Excit. (au) 0.00000000 0.05143786
# Excit. (eV) 0.00000000 1.39969588
# PT2 -0.19764877 0.00006571 -0.19396226 0.00017993
# rPT2 -0.18736286 0.00006229 -0.18411543 0.00017080
#
# E+PT2 -154.19899330 0.00006571 -154.14386894 0.00017993
# E+rPT2 -154.18870739 0.00006229 -154.13402211 0.00017080
# Excit. (au) 0.00000000 0.00009293 0.05512436 0.00019156
# Excit. (eV) 0.00000000 0.00252872 1.50001088 0.00521251
# ============ ============================= =============================
N_det = 18699
N_states = 2
N_sop = 2898
* State 1
< S^2 > = 3.604199029952028E-011
E = -154.001344531924
Variance = 0.766435399233388
PT norm = 0.234303984071183
PT2 = -0.197648771478522
rPT2 = -0.187362858398674
E+PT2 = -154.198993303403 +/- 6.571050021303577E-005
E+rPT2 = -154.188707390323 +/- 6.229083568100469E-005
* State 2
< S^2 > = 2.00000002423703
E = -153.949906676706
Variance = 0.757420326739544
PT norm = 0.231261383352064
PT2 = -0.193962264776188
rPT2 = -0.184115434861730
E+PT2 = -154.143868941482 +/- 1.799329586136981E-004
E+rPT2 = -154.134022111568 +/- 1.707983506964379E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.143785521823929E-002 1.39969588072168
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.512436192057327E-002 1.50001087681973
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.468527875518703E-002 1.48806281064789
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.100056551498
Vee = 149.175875369229
Vecp = 0.000000000000000E+000
T = 154.084264870304
State 2
---------
Vnn = 98.8385717800406
Ven = -555.785483595694
Vee = 148.917632167101
Vecp = 0.000000000000000E+000
T = 154.079372971846
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2558 -154.20674735
-0.3300 -154.20646629
-0.4878 -154.22808596
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2544 -154.15312981 0.05361754 1.45900822
-0.3345 -154.15216120 0.05430510 1.47771754
-0.4768 -154.14851738 0.07956859 2.16517236
=========== =================== =================== ===================
* Number of unique alpha determinants 7642
* Number of unique beta determinants 7642
.. >>>>> [ RES MEM : 1.451508 GB ] [ VIRT MEM : 10.411636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.626319 s ] [ CPU TIME: 2491.571477 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 45159
* Number of threads for diagonalization 72
* Memory(Gb) 0.8259024843573570E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0013457281 0.000001 0.205E-01 -153.9499068497 2.000000 0.196E-01
2 -154.0637904845 0.000002 0.141E-02 -154.0111728242 2.000001 0.108E-02
3 -154.0651085786 0.000000 0.210E-03 -154.0124179608 2.000000 0.159E-03
4 -154.0653000710 0.000000 0.833E-05 -154.0125675744 2.000000 0.562E-05
5 -154.0653143252 0.000000 0.739E-06 -154.0125782299 2.000000 0.367E-06
6 -154.0653155862 0.000000 0.626E-07 -154.0125789516 2.000000 0.345E-07
7 -154.0653157161 0.000000 0.576E-08 -154.0125790194 2.000000 0.303E-08
8 -154.0653157290 0.000000 0.670E-09 -154.0125790263 2.000000 0.375E-09
9 -154.0653157305 0.000000 0.757E-10 -154.0125790271 2.000000 0.445E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.496078 GB ] [ VIRT MEM : 10.412865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.828340 s ] [ CPU TIME: 2649.541102 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.476093 GB ] [ VIRT MEM : 10.380630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.831229 s ] [ CPU TIME: 2649.748777 s ] <<<<< ..
* Energy of state 1 -154.0653157304881
* S^2 of state 1 0.6341476399611900E-11
* Energy of state 2 -154.0125790270908
* S^2 of state 2 1.999999948907891
* Saved determinants 45159
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.019567 0.9808089
# Total weight 1.019567 1.947294
.. >>>>> [ RES MEM : 1.457466 GB ] [ VIRT MEM : 10.359142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.680476 s ] [ CPU TIME: 2685.862577 s ] <<<<< ..
* Number of generators 43914
.. >>>>> [ RES MEM : 1.457466 GB ] [ VIRT MEM : 10.359142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.680917 s ] [ CPU TIME: 2685.894991 s ] <<<<< ..
* Number of selectors 43914
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.0653157304881
* PT2 Energy denominator -154.0125790270908
.. >>>>> [ RES MEM : 1.466522 GB ] [ VIRT MEM : 10.366760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.711373 s ] [ CPU TIME: 2688.080921 s ] <<<<< ..
* Number of generators 12086
.. >>>>> [ RES MEM : 1.466522 GB ] [ VIRT MEM : 10.366760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.711677 s ] [ CPU TIME: 2688.103676 s ] <<<<< ..
* Number of selectors 12086
* Number of comb teeth 99
* pt2_n_tasks_max 2
* Number of tasks 12353
* Number of fragmented tasks 267
* Number of threads for PT2 72
* Memory (Gb) 0.5015637025982141
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1982879992 0.724E-03 0.5706986684 0.0333105604 6.6973
15 -154.1980196704 0.233E-03 0.5708122237 0.0332029161 7.7937
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.920124 GB ] [ VIRT MEM : 10.699669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.311425 s ] [ CPU TIME: 3286.386564 s ] <<<<< ..
* Number of generators 31889
.. >>>>> [ RES MEM : 1.920124 GB ] [ VIRT MEM : 10.699669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.311782 s ] [ CPU TIME: 3286.412793 s ] <<<<< ..
* Number of selectors 31889
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 36731
* Number of fragmented tasks 4020
* Number of threads for PT2 72
* Memory (Gb) 0.5026195013150573
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1446476247 0.676E-03 0.5695363536 0.0329259072 4.1563
5 -154.1445425091 0.284E-03 0.5684726385 0.0329230975 5.4944
8 -154.1442889607 0.191E-03 0.5677512270 0.0328509342 7.5779
12 -154.1443643807 0.162E-03 0.5678428941 0.0328740975 8.9389
========== ================= =========== =============== =============== =================
n_d = 63864
Using pt2-matching weight in selection
# PT2 weight 1.019567 0.9808089
# Total weight 1.019567 1.947294
.. >>>>> [ RES MEM : 1.872986 GB ] [ VIRT MEM : 10.650028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.399119 s ] [ CPU TIME: 3928.693936 s ] <<<<< ..
* Number of generators 43914
.. >>>>> [ RES MEM : 1.872986 GB ] [ VIRT MEM : 10.650028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.399602 s ] [ CPU TIME: 3928.728973 s ] <<<<< ..
* Number of selectors 43914
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.062423 0.9412445
# Total weight 1.062423 1.868743
* Correlation ratio 0.7653496216107396
Summary at N_det = 45159
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.06531573 -154.01257903
# Excit. (au) 0.00000000 0.05273670
# Excit. (eV) 0.00000000 1.43503935
# PT2 -0.13275795 0.00023996 -0.13178535 0.00016158
# rPT2 -0.12848979 0.00023225 -0.12759092 0.00015644
#
# E+PT2 -154.19807368 0.00023996 -154.14436438 0.00016158
# E+rPT2 -154.19380552 0.00023225 -154.14016994 0.00015644
# Excit. (au) 0.00000000 0.00033936 0.05370930 0.00028929
# Excit. (eV) 0.00000000 0.00923439 1.46150506 0.00787211
# ============ ============================= =============================
N_det = 45159
N_states = 2
N_sop = 5957
* State 1
< S^2 > = 6.341476399611900E-012
E = -154.065315730488
Variance = 0.570971382665418
PT norm = 0.182257697747332
PT2 = -0.132757950137259
rPT2 = -0.128489793100814
E+PT2 = -154.198073680625 +/- 2.399620529528281E-004
E+rPT2 = -154.193805523589 +/- 2.322472929423627E-004
* State 2
< S^2 > = 1.99999994890789
E = -154.012579027091
Variance = 0.567842894085730
PT norm = 0.181312154786120
PT2 = -0.131785353590076
rPT2 = -0.127590917336851
E+PT2 = -154.144364380681 +/- 1.615842624794584E-004
E+rPT2 = -154.140169944428 +/- 1.564413928810459E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.273670339732917E-002 1.43503935369974
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.370929994451185E-002 1.46150506411709
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.363557916129480E-002 1.45949901864427
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.112842791534
Vee = 149.091919883723
Vecp = 0.000000000000000E+000
T = 154.117035397283
State 2
---------
Vnn = 98.8385717800406
Ven = -555.831411904431
Vee = 148.854522752568
Vecp = 0.000000000000000E+000
T = 154.125738344732
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1874 -154.20493214
-0.2558 -154.20572670
-0.3300 -154.20590786
-0.4878 -154.22027297
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1841 -154.15404724 0.05088490 1.38464914
-0.2544 -154.15362624 0.05210046 1.41772628
-0.3345 -154.15292706 0.05298081 1.44168182
-0.4768 -154.15028263 0.06999034 1.90453486
=========== =================== =================== ===================
* Number of unique beta determinants 16238
* Number of unique alpha determinants 16238
.. >>>>> [ RES MEM : 1.868675 GB ] [ VIRT MEM : 10.634747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.177168 s ] [ CPU TIME: 3984.306269 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 109024
* Number of threads for diagonalization 72
* Memory(Gb) 0.1926821433007717
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0653157885 0.000000 0.108E-01 -154.0125793351 2.000000 0.120E-01
2 -154.1012916932 0.000001 0.530E-03 -154.0530382472 2.000001 0.566E-03
3 -154.1023682476 0.000000 0.674E-04 -154.0542432150 2.000000 0.613E-04
4 -154.1024535406 0.000000 0.109E-04 -154.0543420660 2.000000 0.966E-05
5 -154.1024658871 0.000000 0.163E-05 -154.0543557903 2.000000 0.262E-05
6 -154.1024678062 0.000000 0.200E-06 -154.0543584508 2.000000 0.235E-06
7 -154.1024681019 0.000000 0.203E-07 -154.0543589639 2.000000 0.266E-07
8 -154.1024681394 0.000000 0.185E-08 -154.0543590193 2.000000 0.211E-08
9 -154.1024681436 0.000000 0.177E-09 -154.0543590244 2.000000 0.191E-09
10 -154.1024681440 0.000000 0.164E-10 -154.0543590248 2.000000 0.140E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.032162 GB ] [ VIRT MEM : 10.830730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.958005 s ] [ CPU TIME: 4470.745021 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.978695 GB ] [ VIRT MEM : 10.754551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.964998 s ] [ CPU TIME: 4471.248142 s ] <<<<< ..
* Energy of state 1 -154.1024681440493
* S^2 of state 1 0.2669667614422358E-11
* Energy of state 2 -154.0543590248496
* S^2 of state 2 1.999999932350214
* Saved determinants 109024
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.062423 0.9412445
# Total weight 1.062423 1.871527
.. >>>>> [ RES MEM : 1.920650 GB ] [ VIRT MEM : 10.694660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.750113 s ] [ CPU TIME: 4522.322959 s ] <<<<< ..
* Number of generators 107090
.. >>>>> [ RES MEM : 1.920650 GB ] [ VIRT MEM : 10.694660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.750669 s ] [ CPU TIME: 4522.362912 s ] <<<<< ..
* Number of selectors 107090
* Number of comb teeth 100
* pt2_n_tasks_max 11
* PT2 Energy denominator -154.1024681440493
* PT2 Energy denominator -154.0543590248496
.. >>>>> [ RES MEM : 1.948414 GB ] [ VIRT MEM : 10.720940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.838334 s ] [ CPU TIME: 4528.570722 s ] <<<<< ..
* Number of generators 29146
.. >>>>> [ RES MEM : 1.948414 GB ] [ VIRT MEM : 10.720940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.838748 s ] [ CPU TIME: 4528.600806 s ] <<<<< ..
* Number of selectors 29146
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 29752
* Number of fragmented tasks 303
* Number of threads for PT2 72
* Memory (Gb) 1.201101189181209
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2006429127 0.164E-02 0.4568669867 0.0227063681 8.0926
12 -154.2009146359 0.586E-03 0.4586435182 0.0227468045 9.7715
15 -154.2006349776 0.478E-03 0.4570520846 0.0226951784 11.0654
19 -154.2006340381 0.403E-03 0.4569061856 0.0226968018 12.4057
24 -154.2005017003 0.276E-03 0.4558910792 0.0226797142 13.5970
27 -154.2005219331 0.252E-03 0.4560843006 0.0226792250 14.6489
30 -154.2004103311 0.224E-03 0.4554220980 0.0226599427 15.9908
34 -154.2003684924 0.186E-03 0.4552702386 0.0226496374 17.2495
40 -154.2002460577 0.163E-03 0.4543083312 0.0226363421 18.2974
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.095951 GB ] [ VIRT MEM : 11.617081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.276230 s ] [ CPU TIME: 5885.037736 s ] <<<<< ..
* Number of generators 78064
.. >>>>> [ RES MEM : 3.095951 GB ] [ VIRT MEM : 11.617081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.276693 s ] [ CPU TIME: 5885.071297 s ] <<<<< ..
* Number of selectors 78064
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 86620
* Number of fragmented tasks 5778
* Number of threads for PT2 72
* Memory (Gb) 1.203711469769478
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1471802947 0.446E-03 0.4408583810 0.0209729474 7.0167
4 -154.1475315897 0.633E-03 0.4422465249 0.0210532330 8.8982
6 -154.1477282421 0.404E-03 0.4438922750 0.0210678517 10.6678
9 -154.1470139337 0.455E-03 0.4389969815 0.0209676367 12.4638
12 -154.1468229399 0.357E-03 0.4377030865 0.0209399169 13.9254
15 -154.1468606394 0.287E-03 0.4380261627 0.0209413664 15.3731
17 -154.1467936502 0.268E-03 0.4375910219 0.0209302990 17.1432
20 -154.1468870003 0.259E-03 0.4376697807 0.0209634971 18.4588
26 -154.1466929992 0.231E-03 0.4362898098 0.0209409489 19.8270
27 -154.1466765827 0.223E-03 0.4361424631 0.0209386847 21.7338
30 -154.1468014850 0.215E-03 0.4368438458 0.0209619682 23.4262
34 -154.1467321898 0.222E-03 0.4364333134 0.0209494093 26.1648
41 -154.1468006720 0.184E-03 0.4367101272 0.0209659441 27.3948
43 -154.1467563090 0.177E-03 0.4363817987 0.0209615284 29.4191
========== ================= =========== =============== =============== =================
n_d = 154183
Using pt2-matching weight in selection
# PT2 weight 1.062423 0.9412445
# Total weight 1.062423 1.871527
.. >>>>> [ RES MEM : 2.694111 GB ] [ VIRT MEM : 11.203773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.052542 s ] [ CPU TIME: 8064.652194 s ] <<<<< ..
* Number of generators 107090
.. >>>>> [ RES MEM : 2.694111 GB ] [ VIRT MEM : 11.203773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.053069 s ] [ CPU TIME: 8064.691192 s ] <<<<< ..
* Number of selectors 107090
* Number of comb teeth 100
* pt2_n_tasks_max 11
Using pt2-matching weight in selection
# PT2 weight 1.171022 0.8539548
# Total weight 1.171022 1.697964
* Correlation ratio 0.8267639352144013
Summary at N_det = 109024
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.10246814 -154.05435902
# Excit. (au) 0.00000000 0.04810912
# Excit. (eV) 0.00000000 1.30911632
# PT2 -0.09776252 0.00015319 -0.09243041 0.00015242
# rPT2 -0.09559879 0.00014980 -0.09053280 0.00014929
#
# E+PT2 -154.20023066 0.00015319 -154.14678944 0.00015242
# E+rPT2 -154.19806693 0.00014980 -154.14489183 0.00014929
# Excit. (au) 0.00000000 0.00021664 0.05344122 0.00021610
# Excit. (eV) 0.00000000 0.00589507 1.45421032 0.00588028
# ============ ============================= =============================
N_det = 109024
N_states = 2
N_sop = 12883
* State 1
< S^2 > = 2.669667614422358E-012
E = -154.102468144049
Variance = 0.454205564468035
PT norm = 0.150444070826006
PT2 = -9.776251646116660E-002
rPT2 = -9.559878906525485E-002
E+PT2 = -154.200230660510 +/- 1.531873849838843E-004
E+rPT2 = -154.198066933115 +/- 1.497969675356042E-004
* State 2
< S^2 > = 1.99999993235021
E = -154.054359024850
Variance = 0.436728057242637
PT norm = 0.144777342675639
PT2 = -9.243041248646297E-002
rPT2 = -9.053280160395777E-002
E+PT2 = -154.146789437336 +/- 1.524178984624490E-004
E+rPT2 = -154.144891826454 +/- 1.492887350731448E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.810911919969385E-002 1.30911632460684
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.344122317439748E-002 1.45421032079519
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.317510666100134E-002 1.44696891879637
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.115977787497
Vee = 149.032723556698
Vecp = 0.000000000000000E+000
T = 154.142214306709
State 2
---------
Vnn = 98.8385717800406
Ven = -555.846978022875
Vee = 148.797976686601
Vecp = 0.000000000000000E+000
T = 154.156070531384
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1285 -154.21045286
-0.1874 -154.20726625
-0.2558 -154.20690915
-0.3300 -154.20671750
-0.4878 -154.21683174
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1276 -154.15642736 0.05402550 1.47010927
-0.1841 -154.15518634 0.05207991 1.41716705
-0.2544 -154.15451491 0.05239424 1.42572056
-0.3345 -154.15381839 0.05289910 1.43945852
-0.4768 -154.15168564 0.06514611 1.77271654
=========== =================== =================== ===================
* Number of unique beta determinants 34320
* Number of unique alpha determinants 34320
.. >>>>> [ RES MEM : 2.764465 GB ] [ VIRT MEM : 11.268269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.908499 s ] [ CPU TIME: 8197.706497 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 263272
* Number of threads for diagonalization 72
* Memory(Gb) 0.4506633915007114
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1024682319 0.000000 0.522E-02 -154.0543590418 2.000000 0.525E-02
2 -154.1201727461 0.000001 0.713E-03 -154.0727913127 2.000000 0.480E-03
3 -154.1209324945 0.000000 0.134E-03 -154.0735429651 2.000000 0.951E-04
4 -154.1211009382 0.000001 0.285E-04 -154.0736767733 2.000000 0.238E-04
5 -154.1211468203 0.000001 0.499E-05 -154.0737140913 2.000000 0.447E-05
6 -154.1211561643 0.000000 0.823E-06 -154.0737218908 2.000000 0.635E-06
7 -154.1211577874 0.000000 0.128E-06 -154.0737232591 2.000000 0.796E-07
8 -154.1211580271 0.000000 0.213E-07 -154.0737234362 2.000000 0.825E-08
9 -154.1211580695 0.000000 0.265E-08 -154.0737234579 2.000000 0.132E-08
10 -154.1211580751 0.000000 0.274E-09 -154.0737234609 2.000000 0.164E-09
11 -154.1211580756 0.000000 0.238E-10 -154.0737234613 2.000000 0.227E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.166553 GB ] [ VIRT MEM : 11.723526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.148628 s ] [ CPU TIME: 9507.059518 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.907703 GB ] [ VIRT MEM : 11.411015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.180508 s ] [ CPU TIME: 9509.349674 s ] <<<<< ..
* Energy of state 1 -154.1211580756462
* S^2 of state 1 0.1387509230904315E-10
* Energy of state 2 -154.0737234612885
* S^2 of state 2 1.999999942797773
* Saved determinants 263272
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.171022 0.8539548
# Total weight 1.171022 1.693729
.. >>>>> [ RES MEM : 2.860344 GB ] [ VIRT MEM : 11.358257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.220740 s ] [ CPU TIME: 9587.181112 s ] <<<<< ..
* Number of generators 259040
.. >>>>> [ RES MEM : 2.860344 GB ] [ VIRT MEM : 11.358257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.221721 s ] [ CPU TIME: 9587.252193 s ] <<<<< ..
* Number of selectors 259040
* Number of comb teeth 100
* pt2_n_tasks_max 26
* PT2 Energy denominator -154.1211580756462
* PT2 Energy denominator -154.0737234612885
.. >>>>> [ RES MEM : 2.956375 GB ] [ VIRT MEM : 11.458027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.423869 s ] [ CPU TIME: 9601.770067 s ] <<<<< ..
* Number of generators 75695
.. >>>>> [ RES MEM : 2.956375 GB ] [ VIRT MEM : 11.458027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.424347 s ] [ CPU TIME: 9601.805166 s ] <<<<< ..
* Number of selectors 75695
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 81303
* Number of fragmented tasks 3754
* Number of threads for PT2 72
* Memory (Gb) 2.891001107729971
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2026960333 0.138E-02 0.3993531689 0.0178115375 8.1869
4 -154.2025581020 0.937E-03 0.3992920696 0.0177686969 9.2689
5 -154.2027764082 0.741E-03 0.3998458293 0.0178279543 10.3700
7 -154.2024655650 0.593E-03 0.3988214000 0.0177479934 11.9579
8 -154.2027841699 0.607E-03 0.4009175649 0.0177908800 13.0859
12 -154.2026625930 0.406E-03 0.3995607224 0.0177871157 14.8553
14 -154.2026765151 0.376E-03 0.3996922843 0.0177895193 15.8665
18 -154.2028602387 0.316E-03 0.4004450058 0.0178331823 17.6302
20 -154.2028371746 0.339E-03 0.4003033506 0.0178303108 19.1687
24 -154.2029746995 0.315E-03 0.4010437976 0.0178554946 20.1789
27 -154.2030075712 0.295E-03 0.4012415980 0.0178603241 21.8289
30 -154.2029882627 0.286E-03 0.4012015590 0.0178540559 23.5429
34 -154.2028317764 0.225E-03 0.4001446087 0.0178329601 24.9330
37 -154.2028118017 0.211E-03 0.4000624366 0.0178270227 25.9639
42 -154.2027272378 0.190E-03 0.3996129404 0.0178108007 27.9039
49 -154.2026838124 0.168E-03 0.3993497499 0.0178024264 29.4889
52 -154.2026889991 0.162E-03 0.3993159495 0.0178053436 30.5058
58 -154.2026119576 0.143E-03 0.3987587404 0.0177944753 31.7049
63 -154.2025490044 0.136E-03 0.3984186524 0.0177826498 32.8896
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.680134 GB ] [ VIRT MEM : 12.781570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.384341 s ] [ CPU TIME: 11975.851668 s ] <<<<< ..
* Number of generators 183642
.. >>>>> [ RES MEM : 4.680134 GB ] [ VIRT MEM : 12.781570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 177.385059 s ] [ CPU TIME: 11975.903519 s ] <<<<< ..
* Number of selectors 183642
* Number of comb teeth 100
* pt2_n_tasks_max 19
* Number of tasks 211806
* Number of fragmented tasks 6928
* Number of threads for PT2 72
* Memory (Gb) 2.896759909912944
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1481892356 0.113E-02 0.3719573977 0.0158734647 13.0898
4 -154.1485093604 0.953E-03 0.3747891036 0.0158870522 15.5484
5 -154.1484096518 0.733E-03 0.3748244201 0.0158351972 16.9164
7 -154.1491383356 0.715E-03 0.3787441461 0.0159688598 20.5434
9 -154.1491899430 0.578E-03 0.3795149974 0.0159562057 22.0234
10 -154.1491128149 0.514E-03 0.3794524950 0.0159309399 23.1944
12 -154.1492234934 0.439E-03 0.3788943926 0.0159928054 25.2394
15 -154.1493050036 0.426E-03 0.3788148213 0.0160224319 28.2674
18 -154.1493970128 0.371E-03 0.3797375185 0.0160226846 30.1087
20 -154.1493506692 0.307E-03 0.3796106246 0.0160092754 32.8155
24 -154.1493731127 0.292E-03 0.3800775042 0.0159992243 34.0852
26 -154.1491970378 0.286E-03 0.3791690148 0.0159646965 35.1254
28 -154.1491685529 0.275E-03 0.3791009366 0.0159553550 37.7353
29 -154.1492177665 0.277E-03 0.3792919591 0.0159685380 39.2804
30 -154.1492538944 0.270E-03 0.3794607779 0.0159761525 41.5016
34 -154.1492097804 0.240E-03 0.3795377978 0.0159583727 44.0984
40 -154.1493371732 0.200E-03 0.3799546263 0.0159952007 45.4564
41 -154.1493310880 0.195E-03 0.3798838135 0.0159947553 47.3983
43 -154.1492903294 0.184E-03 0.3795803080 0.0159885751 48.6255
45 -154.1492536078 0.185E-03 0.3792023258 0.0159871938 50.0575
47 -154.1492282544 0.176E-03 0.3790896099 0.0159811854 51.2935
50 -154.1493354815 0.200E-03 0.3796604127 0.0160020392 52.7274
52 -154.1493517688 0.202E-03 0.3797943354 0.0160038715 54.2823
58 -154.1492610229 0.183E-03 0.3793856979 0.0159822067 56.0224
63 -154.1492640259 0.180E-03 0.3794702685 0.0159804678 57.3334
65 -154.1492246470 0.178E-03 0.3792041610 0.0159749143 59.7622
71 -154.1492493775 0.176E-03 0.3794013927 0.0159769139 60.9644
77 -154.1493370179 0.172E-03 0.3798540701 0.0159932478 62.8844
80 -154.1493713918 0.167E-03 0.3800723199 0.0159985860 65.4134
87 -154.1492905893 0.139E-03 0.3795066539 0.0159873915 66.5144
91 -154.1492562523 0.135E-03 0.3793028381 0.0159814815 68.4564
98 -154.1492107233 0.133E-03 0.3792105297 0.0159669864 69.8119
103 -154.1492536929 0.137E-03 0.3794545087 0.0159749540 70.9244
104 -154.1492528520 0.136E-03 0.3794840246 0.0159738876 72.4648
111 -154.1491934441 0.129E-03 0.3790802365 0.0159649427 76.3000
========== ================= =========== =============== =============== =================
n_d = 372322
Using pt2-matching weight in selection
# PT2 weight 1.171022 0.8539548
# Total weight 1.171022 1.693729
.. >>>>> [ RES MEM : 4.258621 GB ] [ VIRT MEM : 12.230377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.698103 s ] [ CPU TIME: 17472.288247 s ] <<<<< ..
* Number of generators 259040
.. >>>>> [ RES MEM : 4.258621 GB ] [ VIRT MEM : 12.230377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.698998 s ] [ CPU TIME: 17472.352123 s ] <<<<< ..
* Number of selectors 259040
* Number of comb teeth 100
* pt2_n_tasks_max 26
Using pt2-matching weight in selection
# PT2 weight 1.310895 0.7628375
# Total weight 1.310895 1.513007
* Correlation ratio 0.8558420159723812
Summary at N_det = 263272
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12115808 -154.07372346
# Excit. (au) 0.00000000 0.04743461
# Excit. (eV) 0.00000000 1.29076211
# PT2 -0.08142068 0.00012740 -0.07548269 0.00012859
# rPT2 -0.07999757 0.00012517 -0.07429638 0.00012657
#
# E+PT2 -154.20257876 0.00012740 -154.14920615 0.00012859
# E+rPT2 -154.20115565 0.00012517 -154.14801984 0.00012657
# Excit. (au) 0.00000000 0.00018017 0.05337260 0.00018102
# Excit. (eV) 0.00000000 0.00490269 1.45234307 0.00492570
# ============ ============================= =============================
N_det = 263272
N_states = 2
N_sop = 26663
* State 1
< S^2 > = 1.387509230904315E-011
E = -154.121158075646
Variance = 0.398559150763303
PT norm = 0.133377039473969
PT2 = -8.142068170675734E-002
rPT2 = -7.999757015953821E-002
E+PT2 = -154.202578757353 +/- 1.273997641199069E-004
E+rPT2 = -154.201155645806 +/- 1.251730070892422E-004
* State 2
< S^2 > = 1.99999994279777
E = -154.073723461289
Variance = 0.379146822912363
PT norm = 0.126361827407218
PT2 = -7.548269301563679E-002
rPT2 = -7.429637958500167E-002
E+PT2 = -154.149206154304 +/- 1.285930412409175E-004
E+rPT2 = -154.148019840874 +/- 1.265720262795315E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.743461435765539E-002 1.29076210581364
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.337260304877595E-002 1.45234307133933
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.313580493219661E-002 1.44589946386517
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.087850243275
Vee = 148.973743808157
Vecp = 0.000000000000000E+000
T = 154.154376579431
State 2
---------
Vnn = 98.8385717800406
Ven = -555.845559795175
Vee = 148.756329534813
Vecp = 0.000000000000000E+000
T = 154.176935019033
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0956 -154.21699348
-0.1285 -154.21269471
-0.1874 -154.20922228
-0.2558 -154.20832406
-0.3300 -154.20785743
-0.4878 -154.21552042
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0905 -154.16233335 0.05466013 1.48737851
-0.1276 -154.15838379 0.05431093 1.47787613
-0.1841 -154.15660407 0.05261821 1.43181499
-0.2544 -154.15566219 0.05266187 1.43300317
-0.3345 -154.15487222 0.05298522 1.44180176
-0.4768 -154.15295247 0.06256795 1.70256137
=========== =================== =================== ===================
* Number of unique beta determinants 70635
* Number of unique alpha determinants 70635
.. >>>>> [ RES MEM : 4.013313 GB ] [ VIRT MEM : 11.948212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 260.156078 s ] [ CPU TIME: 17858.260924 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 635604
* Number of threads for diagonalization 72
* Memory(Gb) 1.051731482148170
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1211581671 0.000000 0.288E-02 -154.0737235062 2.000000 0.232E-02
2 -154.1312726700 0.000001 0.605E-03 -154.0822716741 2.000000 0.302E-03
3 -154.1317095366 0.000000 0.939E-04 -154.0825862169 2.000000 0.541E-04
4 -154.1318668363 0.000002 0.264E-04 -154.0826706356 2.000000 0.107E-04
5 -154.1319347927 0.000000 0.615E-05 -154.0826950842 2.000000 0.222E-05
6 -154.1319516833 0.000000 0.174E-05 -154.0827002065 2.000000 0.317E-06
7 -154.1319555141 0.000000 0.358E-06 -154.0827009837 2.000000 0.488E-07
8 -154.1319563525 0.000000 0.527E-07 -154.0827011002 2.000000 0.775E-08
9 -154.1319564855 0.000000 0.702E-08 -154.0827011192 2.000000 0.129E-08
10 -154.1319565025 0.000000 0.786E-09 -154.0827011222 2.000000 0.226E-09
11 -154.1319565044 0.000000 0.103E-09 -154.0827011228 2.000000 0.373E-10
12 -154.1319565046 0.000000 0.163E-10 -154.0827011229 2.000000 0.479E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.727989 GB ] [ VIRT MEM : 12.792347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.663257 s ] [ CPU TIME: 21931.668421 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.074482 GB ] [ VIRT MEM : 12.011086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.742888 s ] [ CPU TIME: 21936.269890 s ] <<<<< ..
* Energy of state 1 -154.1319565046111
* S^2 of state 1 0.3875486968437290E-10
* Energy of state 2 -154.0827011228516
* S^2 of state 2 2.000000060892712
* Saved determinants 635604
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.310895 0.7628375
# Total weight 1.310895 1.502635
.. >>>>> [ RES MEM : 3.949493 GB ] [ VIRT MEM : 11.882759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.237403 s ] [ CPU TIME: 22073.739029 s ] <<<<< ..
* Number of generators 623549
.. >>>>> [ RES MEM : 3.949493 GB ] [ VIRT MEM : 11.882759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.239214 s ] [ CPU TIME: 22073.868971 s ] <<<<< ..
* Number of selectors 623549
* Number of comb teeth 100
* pt2_n_tasks_max 63
* PT2 Energy denominator -154.1319565046111
* PT2 Energy denominator -154.0827011228516
.. >>>>> [ RES MEM : 4.166626 GB ] [ VIRT MEM : 12.105637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.755695 s ] [ CPU TIME: 22110.868765 s ] <<<<< ..
* Number of generators 218055
.. >>>>> [ RES MEM : 4.166626 GB ] [ VIRT MEM : 12.105637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.756506 s ] [ CPU TIME: 22110.927820 s ] <<<<< ..
* Number of selectors 218055
* Number of comb teeth 100
* pt2_n_tasks_max 22
* Number of tasks 236364
* Number of fragmented tasks 4195
* Number of threads for PT2 72
* Memory (Gb) 6.971728421188891
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2036228012 0.114E-03 0.3638631318 0.0150372641 16.2780
4 -154.2039639647 0.378E-03 0.3648681096 0.0151418064 19.5309
5 -154.2041236048 0.342E-03 0.3655516343 0.0151710396 21.6504
6 -154.2042287669 0.331E-03 0.3661635086 0.0151912857 24.7893
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.110981 GB ] [ VIRT MEM : 12.142586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 358.875590 s ] [ CPU TIME: 23974.567526 s ] <<<<< ..
* Number of generators 406083
.. >>>>> [ RES MEM : 4.110981 GB ] [ VIRT MEM : 12.142586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 358.876799 s ] [ CPU TIME: 23974.654983 s ] <<<<< ..
* Number of selectors 406083
* Number of comb teeth 100
* pt2_n_tasks_max 41
* Number of tasks 461088
* Number of fragmented tasks 7494
* Number of threads for PT2 72
* Memory (Gb) 6.981753257699311
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1503488696 0.103E-02 0.3537265971 0.0136799270 27.8657
6 -154.1505309941 0.748E-03 0.3528484791 0.0137849222 34.6327
7 -154.1504767373 0.629E-03 0.3516730410 0.0138056246 37.2513
8 -154.1503592144 0.522E-03 0.3509997075 0.0137873660 41.3797
9 -154.1502356822 0.491E-03 0.3502980602 0.0137700871 42.5856
11 -154.1501157460 0.475E-03 0.3489502989 0.0137702770 45.9220
14 -154.1502644677 0.385E-03 0.3505182208 0.0137699721 49.3697
17 -154.1502113349 0.340E-03 0.3506701811 0.0137454799 51.7583
19 -154.1499654433 0.353E-03 0.3490690989 0.0137042489 54.9318
20 -154.1499515414 0.311E-03 0.3489632030 0.0137027787 58.0336
22 -154.1498128224 0.299E-03 0.3482734043 0.0136737992 59.4067
24 -154.1499825145 0.314E-03 0.3492266705 0.0137038871 61.3466
28 -154.1498056753 0.272E-03 0.3481451069 0.0136753863 66.7320
29 -154.1497922692 0.255E-03 0.3481533052 0.0136704271 70.0626
30 -154.1498084927 0.247E-03 0.3483125230 0.0136713532 71.4265
31 -154.1497624279 0.243E-03 0.3480982376 0.0136609091 72.4842
33 -154.1498386948 0.228E-03 0.3484025596 0.0136791173 74.3053
34 -154.1498072479 0.223E-03 0.3482042946 0.0136734639 76.3730
38 -154.1498918844 0.203E-03 0.3490397106 0.0136770447 78.1522
40 -154.1500298150 0.243E-03 0.3500057103 0.0136960823 79.2336
42 -154.1500330880 0.234E-03 0.3498718325 0.0137017685 86.3897
44 -154.1500059764 0.233E-03 0.3498094196 0.0136925629 89.8396
51 -154.1499174032 0.205E-03 0.3492390823 0.0136809680 92.3362
53 -154.1499327013 0.198E-03 0.3493706892 0.0136827671 93.8126
60 -154.1498993396 0.193E-03 0.3489225391 0.0136849445 94.9686
61 -154.1499069334 0.190E-03 0.3489882677 0.0136856224 98.0366
62 -154.1498789173 0.189E-03 0.3488390818 0.0136803103 99.1776
63 -154.1498947405 0.187E-03 0.3489486518 0.0136823075 100.9616
69 -154.1498703139 0.178E-03 0.3487817547 0.0136796863 104.0456
73 -154.1499565187 0.169E-03 0.3491436312 0.0137000651 108.9728
85 -154.1500367731 0.153E-03 0.3495459223 0.0137157548 110.8244
87 -154.1500702369 0.157E-03 0.3497758104 0.0137206538 111.8467
89 -154.1500745032 0.154E-03 0.3498171628 0.0137208441 115.2346
94 -154.1500316382 0.145E-03 0.3495301405 0.0137144479 118.9592
103 -154.1499944280 0.136E-03 0.3492083145 0.0137113817 121.7566
109 -154.1499966124 0.129E-03 0.3492372356 0.0137110505 122.9606
110 -154.1499905038 0.128E-03 0.3491965254 0.0137100079 124.4600
113 -154.1499781681 0.125E-03 0.3491554858 0.0137072593 129.2719
123 -154.1499686304 0.121E-03 0.3490074271 0.0137079310 130.8405
124 -154.1499542660 0.121E-03 0.3489265815 0.0137051590 132.1974
126 -154.1499558932 0.119E-03 0.3489215644 0.0137058993 133.9315
131 -154.1499247468 0.116E-03 0.3487166101 0.0137018595 136.3486
138 -154.1498715783 0.113E-03 0.3484250617 0.0136918618 138.6882
========== ================= =========== =============== =============== =================
n_d = 898879
Using pt2-matching weight in selection
# PT2 weight 1.310895 0.7628375
# Total weight 1.310895 1.502635
.. >>>>> [ RES MEM : 4.123043 GB ] [ VIRT MEM : 11.959030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.884947 s ] [ CPU TIME: 33980.439871 s ] <<<<< ..
* Number of generators 623549
.. >>>>> [ RES MEM : 4.123043 GB ] [ VIRT MEM : 11.959030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.886690 s ] [ CPU TIME: 33980.565724 s ] <<<<< ..
* Number of selectors 623549
* Number of comb teeth 100
* pt2_n_tasks_max 63
Using pt2-matching weight in selection
# PT2 weight 1.475892 0.6775562
# Total weight 1.475892 1.334648
* Correlation ratio 0.8727751726126504
Summary at N_det = 635604
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13195650 -154.08270112
# Excit. (au) 0.00000000 0.04925538
# Excit. (eV) 0.00000000 1.34030773
# PT2 -0.07187657 0.00054658 -0.06716874 0.00011189
# rPT2 -0.07080518 0.00053844 -0.06626165 0.00011038
#
# E+PT2 -154.20383308 0.00054658 -154.14986986 0.00011189
# E+rPT2 -154.20276169 0.00053844 -154.14896278 0.00011038
# Excit. (au) 0.00000000 0.00077298 0.05396321 0.00055792
# Excit. (eV) 0.00000000 0.02103399 1.46841439 0.01518171
# ============ ============================= =============================
N_det = 635604
N_states = 2
N_sop = 50535
* State 1
< S^2 > = 3.875486968437290E-011
E = -154.131956504611
Variance = 0.363691293524262
PT norm = 0.123010069879744
PT2 = -7.187657150296689E-002
rPT2 = -7.080518446213499E-002
E+PT2 = -154.203833076114 +/- 5.465826409784251E-004
E+rPT2 = -154.202761689073 +/- 5.384353191732415E-004
* State 2
< S^2 > = 2.00000006089271
E = -154.082701122852
Variance = 0.348469521639438
PT norm = 0.117002004711765
PT2 = -6.716874045719898E-002
rPT2 = -6.626165359732798E-002
E+PT2 = -154.149869863309 +/- 1.118889751774111E-004
E+rPT2 = -154.148962776449 +/- 1.103779595106438E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.925538175956490E-002 1.34030772977857
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.396321280533281E-002 1.46841438768522
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.379891262435876E-002 1.46394355029250
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.076523046927
Vee = 148.937061448666
Vecp = 0.000000000000000E+000
T = 154.168933313608
State 2
---------
Vnn = 98.8385717800406
Ven = -555.848285259483
Vee = 148.733219547765
Vecp = 0.000000000000000E+000
T = 154.193792808826
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0800 -154.21513238
-0.0956 -154.21628890
-0.1285 -154.21345667
-0.1874 -154.21029758
-0.2558 -154.20924427
-0.3300 -154.20867292
-0.4878 -154.21486955
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0743 -154.15673908 0.05839330 1.58896332
-0.0905 -154.16049036 0.05579854 1.51835613
-0.1276 -154.15851741 0.05493926 1.49497389
-0.1841 -154.15702263 0.05327495 1.44968591
-0.2544 -154.15613542 0.05310885 1.44516605
-0.3345 -154.15539097 0.05328195 1.44987636
-0.4768 -154.15368634 0.06118321 1.66488061
=========== =================== =================== ===================
* Number of unique beta determinants 146717
* Number of unique alpha determinants 146717
.. >>>>> [ RES MEM : 4.351727 GB ] [ VIRT MEM : 12.240768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 517.124166 s ] [ CPU TIME: 35186.162191 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1534537
* Number of threads for diagonalization 72
* Memory(Gb) 2.468657471239567
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1319565072 0.000000 0.236E-02 -154.0827011251 2.000000 0.155E-02
2 -154.1405158223 0.000001 0.435E-03 -154.0887169044 2.000000 0.172E-03
3 -154.1408288240 0.000000 0.519E-04 -154.0888925102 2.000000 0.269E-04
4 -154.1409189021 0.000000 0.135E-04 -154.0889362538 2.000000 0.433E-05
5 -154.1409520725 0.000001 0.535E-05 -154.0889470764 2.000000 0.982E-06
6 -154.1409653952 0.000001 0.246E-05 -154.0889497285 2.000000 0.195E-06
7 -154.1409702937 0.000000 0.557E-06 -154.0889501948 2.000000 0.307E-07
8 -154.1409715640 0.000000 0.132E-06 -154.0889502678 2.000000 0.582E-08
9 -154.1409718547 0.000000 0.268E-07 -154.0889502801 2.000000 0.777E-09
10 -154.1409719156 0.000000 0.459E-08 -154.0889502821 2.000000 0.145E-09
11 -154.1409719249 0.000000 0.599E-09 -154.0889502825 2.000000 0.295E-10
12 -154.1409719262 0.000000 0.837E-10 -154.0889502825 2.000000 0.544E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.847950 GB ] [ VIRT MEM : 13.876053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 722.962882 s ] [ CPU TIME: 48670.388030 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.270359 GB ] [ VIRT MEM : 12.157291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 723.153468 s ] [ CPU TIME: 48677.931607 s ] <<<<< ..
* Energy of state 1 -154.1409719261772
* S^2 of state 1 0.1710398835859320E-09
* Energy of state 2 -154.0889502825447
* S^2 of state 2 1.999999992047735
* Saved determinants 1534537
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.475892 0.6775562
# Total weight 1.475892 1.323375
.. >>>>> [ RES MEM : 4.003761 GB ] [ VIRT MEM : 11.893196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 745.624882 s ] [ CPU TIME: 48956.859168 s ] <<<<< ..
* Number of generators 1499816
.. >>>>> [ RES MEM : 4.003761 GB ] [ VIRT MEM : 11.893196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 745.628493 s ] [ CPU TIME: 48957.115409 s ] <<<<< ..
* Number of selectors 1499816
* Number of comb teeth 100
* pt2_n_tasks_max 150
* PT2 Energy denominator -154.1409719261772
* PT2 Energy denominator -154.0889502825447
.. >>>>> [ RES MEM : 4.492905 GB ] [ VIRT MEM : 12.411667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 746.823486 s ] [ CPU TIME: 49023.963088 s ] <<<<< ..
* Number of generators 614730
.. >>>>> [ RES MEM : 4.492905 GB ] [ VIRT MEM : 12.411667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 746.825251 s ] [ CPU TIME: 49024.090568 s ] <<<<< ..
* Number of selectors 614730
* Number of comb teeth 100
* pt2_n_tasks_max 62
* Number of tasks 659993
* Number of fragmented tasks 4583
* Number of threads for PT2 72
* Memory (Gb) 9.523041900619864
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2052200729 0.658E-03 0.3326398385 0.0131385821 47.6557
4 -154.2045155396 0.935E-03 0.3293770294 0.0129879387 55.0324
6 -154.2038875838 0.731E-03 0.3268732213 0.0128274611 61.4847
7 -154.2040688408 0.633E-03 0.3278667340 0.0128613264 63.2417
8 -154.2036674364 0.687E-03 0.3256208449 0.0127849774 69.6447
9 -154.2037097480 0.598E-03 0.3259772551 0.0127881608 74.5507
11 -154.2041202593 0.577E-03 0.3285699570 0.0128545159 75.9957
12 -154.2041471264 0.539E-03 0.3285183962 0.0128689844 80.2387
14 -154.2041328710 0.458E-03 0.3290120619 0.0128486198 81.6796
18 -154.2041503765 0.385E-03 0.3294215803 0.0128429028 84.8598
20 -154.2042000726 0.374E-03 0.3298712662 0.0128488249 93.5798
26 -154.2043450263 0.364E-03 0.3305106651 0.0128824913 95.2587
27 -154.2043946442 0.352E-03 0.3307954082 0.0128910400 100.1917
28 -154.2045752789 0.385E-03 0.3318475818 0.0129220828 105.7752
30 -154.2047008874 0.378E-03 0.3323990483 0.0129490571 108.3347
33 -154.2048506487 0.370E-03 0.3332847566 0.0129750228 112.6575
34 -154.2048390351 0.347E-03 0.3331088067 0.0129771874 115.6987
37 -154.2048677371 0.323E-03 0.3335743514 0.0129723280 117.5857
42 -154.2048737588 0.288E-03 0.3335518671 0.0129770867 126.5177
43 -154.2048847062 0.281E-03 0.3336624639 0.0129776912 137.0307
55 -154.2048724647 0.266E-03 0.3338695033 0.0129643327 142.5598
63 -154.2050347761 0.247E-03 0.3345790613 0.0130006000 145.1557
71 -154.2050051467 0.239E-03 0.3344979820 0.0129928077 149.5267
78 -154.2052100693 0.229E-03 0.3355407391 0.0130339397 151.6314
82 -154.2051290133 0.220E-03 0.3350723835 0.0130197283 159.1647
89 -154.2050616634 0.205E-03 0.3347457557 0.0130057439 160.3067
93 -154.2051728126 0.202E-03 0.3353900611 0.0130258582 165.2337
106 -154.2051336029 0.180E-03 0.3350443756 0.0130228203 171.4277
113 -154.2051834587 0.174E-03 0.3353390138 0.0130316386 172.6397
123 -154.2051940220 0.162E-03 0.3353413086 0.0130361515 173.9667
125 -154.2052294165 0.162E-03 0.3354932809 0.0130442643 179.4077
126 -154.2052154859 0.161E-03 0.3354245751 0.0130413873 181.8367
128 -154.2052268194 0.159E-03 0.3355069485 0.0130429170 183.9117
136 -154.2052718682 0.158E-03 0.3357011760 0.0130533031 185.9349
143 -154.2052894376 0.151E-03 0.3358496632 0.0130549137 187.4219
147 -154.2052558000 0.149E-03 0.3356627303 0.0130487926 188.7557
152 -154.2051944486 0.147E-03 0.3353293151 0.0130368951 193.3665
157 -154.2051953845 0.141E-03 0.3353258396 0.0130373527 204.9671
181 -154.2051672327 0.130E-03 0.3351242775 0.0130338300 206.9743
186 -154.2051963354 0.128E-03 0.3352852074 0.0130395670 211.9467
187 -154.2051969045 0.126E-03 0.3352549811 0.0130407675 214.3485
212 -154.2051153785 0.113E-03 0.3349909126 0.0130187777 220.3697
216 -154.2051062159 0.111E-03 0.3349410654 0.0130170148 222.4837
234 -154.2051018522 0.105E-03 0.3348997682 0.0130170278 229.5398
252 -154.2051377653 0.101E-03 0.3351106127 0.0130234228 231.1448
258 -154.2051007340 0.959E-04 0.3349700820 0.0130142214 235.9627
264 -154.2050881948 0.953E-04 0.3348958965 0.0130122508 237.9314
267 -154.2050758914 0.948E-04 0.3348391485 0.0130096130 240.0798
275 -154.2050768166 0.936E-04 0.3348275407 0.0130101253 245.3483
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.094307 GB ] [ VIRT MEM : 13.347050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 996.163669 s ] [ CPU TIME: 66720.831928 s ] <<<<< ..
* Number of generators 886714
.. >>>>> [ RES MEM : 5.094307 GB ] [ VIRT MEM : 13.347050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 996.165919 s ] [ CPU TIME: 66720.991993 s ] <<<<< ..
* Number of selectors 886714
* Number of comb teeth 100
* pt2_n_tasks_max 89
* Number of tasks 990154
* Number of fragmented tasks 7880
* Number of threads for PT2 72
* Memory (Gb) 9.537524330541492
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1486941864 0.148E-02 0.3161730662 0.0118829616 67.7950
6 -154.1498715722 0.967E-03 0.3227750390 0.0121062123 77.5470
7 -154.1497044341 0.828E-03 0.3216893038 0.0120829084 82.6510
8 -154.1497565692 0.695E-03 0.3218864832 0.0120992199 89.0950
9 -154.1497752155 0.611E-03 0.3220229624 0.0121014251 94.6805
12 -154.1498409497 0.458E-03 0.3221858339 0.0121215121 99.2290
14 -154.1496906406 0.394E-03 0.3214339415 0.0120924741 106.1080
15 -154.1500391468 0.510E-03 0.3235612765 0.0121524232 108.6440
18 -154.1500417972 0.429E-03 0.3236375867 0.0121531712 119.6870
19 -154.1500475250 0.406E-03 0.3236734629 0.0121534706 124.8520
20 -154.1501270899 0.406E-03 0.3240492850 0.0121680551 128.7020
25 -154.1502949190 0.347E-03 0.3246634547 0.0122101550 139.8530
27 -154.1502231183 0.329E-03 0.3242712404 0.0121966878 148.7940
29 -154.1503226985 0.323E-03 0.3250768640 0.0122062696 152.3384
30 -154.1503418299 0.313E-03 0.3252180076 0.0122077030 154.1670
32 -154.1503893520 0.300E-03 0.3254757491 0.0122184324 163.9690
35 -154.1505850836 0.280E-03 0.3266758738 0.0122487537 165.0400
36 -154.1506080007 0.273E-03 0.3268839952 0.0122492184 168.0870
39 -154.1505265795 0.268E-03 0.3264976432 0.0122311472 170.7060
40 -154.1504840753 0.268E-03 0.3261277957 0.0122275873 173.4620
42 -154.1504128463 0.262E-03 0.3258197114 0.0122114276 182.0960
43 -154.1504247866 0.256E-03 0.3259354244 0.0122119655 186.2591
47 -154.1503571157 0.244E-03 0.3256336673 0.0121970977 192.5550
50 -154.1504544642 0.241E-03 0.3261075032 0.0122187078 194.5230
54 -154.1505058009 0.242E-03 0.3264586920 0.0122256762 196.5601
58 -154.1504828234 0.224E-03 0.3263296980 0.0122220293 202.6750
63 -154.1505737056 0.216E-03 0.3269494680 0.0122341926 209.8530
67 -154.1505715097 0.206E-03 0.3269377513 0.0122333687 211.6243
71 -154.1505784872 0.197E-03 0.3271169022 0.0122303421 225.2600
73 -154.1506446186 0.201E-03 0.3275156606 0.0122414031 233.3182
85 -154.1505536280 0.177E-03 0.3268946964 0.0122281704 239.6320
89 -154.1505838075 0.174E-03 0.3269589269 0.0122367919 241.5498
98 -154.1505437274 0.158E-03 0.3267950032 0.0122279466 243.9170
100 -154.1505337521 0.155E-03 0.3267552363 0.0122256619 247.6010
104 -154.1505462305 0.148E-03 0.3268668911 0.0122266001 256.2500
114 -154.1506169706 0.141E-03 0.3273016979 0.0122385933 265.0050
115 -154.1506288949 0.138E-03 0.3273753118 0.0122405349 270.0490
124 -154.1505837546 0.131E-03 0.3272590712 0.0122278897 277.8990
128 -154.1505927231 0.131E-03 0.3272550852 0.0122315750 281.3480
134 -154.1506395067 0.125E-03 0.3275301010 0.0122398670 282.6569
144 -154.1506176180 0.117E-03 0.3274365361 0.0122348136 291.7920
145 -154.1506305624 0.117E-03 0.3275192865 0.0122369728 295.0010
154 -154.1506668540 0.113E-03 0.3276744114 0.0122456407 300.4020
159 -154.1506839839 0.113E-03 0.3278051563 0.0122481949 301.5730
162 -154.1507044413 0.113E-03 0.3279244458 0.0122519250 305.7387
163 -154.1507062976 0.112E-03 0.3279008774 0.0122532611 307.0164
177 -154.1506712300 0.105E-03 0.3276919666 0.0122474747 312.6053
182 -154.1506952804 0.103E-03 0.3278771305 0.0122504938 320.4344
186 -154.1507191077 0.102E-03 0.3280520455 0.0122536271 325.3413
189 -154.1506992668 0.102E-03 0.3279288764 0.0122504396 326.3739
201 -154.1506854238 0.956E-04 0.3278487186 0.0122479059 331.7345
========== ================= =========== =============== =============== =================
n_d = 2170163
Using pt2-matching weight in selection
# PT2 weight 1.475892 0.6775562
# Total weight 1.475892 1.323375
.. >>>>> [ RES MEM : 5.199688 GB ] [ VIRT MEM : 13.095234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1333.387280 s ] [ CPU TIME: 90634.096029 s ] <<<<< ..
* Number of generators 1499816
.. >>>>> [ RES MEM : 5.199688 GB ] [ VIRT MEM : 13.095234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1333.390911 s ] [ CPU TIME: 90634.357382 s ] <<<<< ..
* Number of selectors 1499816
* Number of comb teeth 100
* pt2_n_tasks_max 150
Using pt2-matching weight in selection
# PT2 weight 1.424427 0.7020365
# Total weight 1.424427 1.371189
* Correlation ratio 0.8866099652416237
Summary at N_det = 1534537
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14097193 -154.08895028
# Excit. (au) 0.00000000 0.05202164
# Excit. (eV) 0.00000000 1.41558158
# PT2 -0.06409711 0.00008699 -0.06174144 0.00009535
# rPT2 -0.06327391 0.00008587 -0.06099434 0.00009420
#
# E+PT2 -154.20506904 0.00008699 -154.15069172 0.00009535
# E+rPT2 -154.20424584 0.00008587 -154.14994462 0.00009420
# Excit. (au) 0.00000000 0.00012302 0.05437731 0.00012907
# Excit. (eV) 0.00000000 0.00334745 1.47968262 0.00351213
# ============ ============================= =============================
N_det = 1534537
N_states = 2
N_sop = 91782
* State 1
< S^2 > = 1.710398835859320E-010
E = -154.140971926177
Variance = 0.334751406742493
PT norm = 0.114061661964863
PT2 = -6.409711109863148E-002
rPT2 = -6.327391351462185E-002
E+PT2 = -154.205069037276 +/- 8.698584530781620E-005
E+rPT2 = -154.204245839692 +/- 8.586868828664807E-005
* State 2
< S^2 > = 1.99999999204774
E = -154.088950282545
Variance = 0.327891979326088
PT norm = 0.110674194412495
PT2 = -6.174144231149089E-002
rPT2 = -6.099433626942528E-002
E+PT2 = -154.150691724856 +/- 9.535269963383104E-005
E+rPT2 = -154.149944618814 +/- 9.419887854775571E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.202164363254269E-002 1.41558157881789
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.437731241968328E-002 1.47968261654033
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.430122087773270E-002 1.47761205941126
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.077199653840
Vee = 148.911572906373
Vecp = 0.000000000000000E+000
T = 154.186083041249
State 2
---------
Vnn = 98.8385717800406
Ven = -555.853986531667
Vee = 148.718797681170
Vecp = 0.000000000000000E+000
T = 154.207666787911
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0708 -154.21671492
-0.0800 -154.21588068
-0.0956 -154.21628029
-0.1285 -154.21404140
-0.1874 -154.21112537
-0.2558 -154.20999411
-0.3300 -154.20936216
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0663 -154.16131413 0.05540079 1.50753285
-0.0743 -154.15854545 0.05733523 1.56017163
-0.0905 -154.16030016 0.05598013 1.52329759
-0.1276 -154.15875550 0.05528590 1.50440650
-0.1841 -154.15737759 0.05374777 1.46255197
-0.2544 -154.15651902 0.05347509 1.45513185
-0.3345 -154.15580583 0.05355634 1.45734272
=========== =================== =================== ===================
* Number of unique beta determinants 313483
* Number of unique alpha determinants 313483
.. >>>>> [ RES MEM : 4.645687 GB ] [ VIRT MEM : 12.798801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1403.652949 s ] [ CPU TIME: 95499.511884 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3686127
* Number of threads for diagonalization 72
* Memory(Gb) 5.814755976200104
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1377708651 0.000002 0.414E-02 -151.7701022139 2.411996 0.414E+04
2 -154.1478267328 0.000001 0.638E-03 -153.1783007485 2.052271 0.105E+04
3 -154.1487906888 0.000001 0.756E-04 -153.8305559342 2.017174 0.114E+00
4 -154.1489651872 0.000000 0.217E-04 -154.0761688934 2.000172 0.555E-02
5 -154.1490088175 0.000000 0.399E-05 -154.0915376479 1.999919 0.994E-03
6 -154.1490179928 0.000000 0.153E-05 -154.0934606435 1.999960 0.171E-03
7 -154.1490216895 0.000000 0.600E-06 -154.0938021697 1.999981 0.327E-04
8 -154.1490230849 0.000000 0.145E-06 -154.0938742378 1.999996 0.677E-05
9 -154.1490234339 0.000000 0.383E-07 -154.0938887220 1.999999 0.991E-06
10 -154.1490235387 0.000000 0.110E-07 -154.0938913568 2.000000 0.203E-06
11 -154.1490235685 0.000000 0.229E-08 -154.0938918444 2.000000 0.309E-07
12 -154.1490235743 0.000000 0.383E-09 -154.0938919251 2.000000 0.472E-08
13 -154.1490235752 0.000000 0.603E-10 -154.0938919372 2.000000 0.981E-09
14 -154.1490235753 0.000000 0.102E-10 -154.0938919395 2.000000 0.209E-09
1 -154.1490235753 0.000000 0.102E-10 -154.0938919395 2.000000 0.209E-09
2 -154.1490235753 0.000000 0.311E-11 -154.0938919399 2.000000 0.727E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 9.172958 GB ] [ VIRT MEM : 17.609119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2495.123797 s ] [ CPU TIME: 169651.361496 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.943489 GB ] [ VIRT MEM : 13.116917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2495.591902 s ] [ CPU TIME: 169660.534829 s ] <<<<< ..
* Energy of state 1 -154.1490235753464
* S^2 of state 1 0.1944893497224355E-10
* Energy of state 2 -154.0938919399439
* S^2 of state 2 2.000000004246740
* Saved determinants 3686127
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.424427 0.7020365
# Total weight 1.424427 1.359558
.. >>>>> [ RES MEM : 4.616814 GB ] [ VIRT MEM : 12.775009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2550.128471 s ] [ CPU TIME: 170256.473575 s ] <<<<< ..
* Number of generators 3592154
.. >>>>> [ RES MEM : 4.616814 GB ] [ VIRT MEM : 12.775009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2550.136980 s ] [ CPU TIME: 170257.085419 s ] <<<<< ..
* Number of selectors 3592154
* Number of comb teeth 100
* pt2_n_tasks_max 360
* PT2 Energy denominator -154.1490235753464
* PT2 Energy denominator -154.0938919399439
.. >>>>> [ RES MEM : 5.843956 GB ] [ VIRT MEM : 14.032654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2553.263501 s ] [ CPU TIME: 170389.379585 s ] <<<<< ..
* Number of generators 1638361
.. >>>>> [ RES MEM : 5.843956 GB ] [ VIRT MEM : 14.032654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2553.267263 s ] [ CPU TIME: 170389.383284 s ] <<<<< ..
* Number of selectors 1638361
* Number of comb teeth 100
* pt2_n_tasks_max 164
* Number of tasks 1742022
* Number of fragmented tasks 4919
* Number of threads for PT2 72
* Memory (Gb) 10.03097585763782
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2047403574 0.183E-02 0.3018309781 0.0108178351 169.2264
4 -154.2046367591 0.112E-02 0.3006796775 0.0108249483 173.2393
5 -154.2052607325 0.107E-02 0.3033852834 0.0109629634 213.9110
7 -154.2051059931 0.943E-03 0.3022475785 0.0109448515 260.9773
9 -154.2054504458 0.764E-03 0.3040841381 0.0110145387 283.7163
15 -154.2057042791 0.472E-03 0.3056434490 0.0110581966 286.3683
18 -154.2056271587 0.438E-03 0.3056417722 0.0110319680 300.8923
19 -154.2054886521 0.443E-03 0.3048479267 0.0110048297 310.2583
20 -154.2057013845 0.472E-03 0.3060894959 0.0110409486 327.0863
24 -154.2053157066 0.447E-03 0.3038573120 0.0109739888 342.8710
27 -154.2052928515 0.414E-03 0.3040224855 0.0109588557 361.5155
28 -154.2052929628 0.394E-03 0.3039939043 0.0109590884 363.9670
32 -154.2052708418 0.377E-03 0.3038505373 0.0109554989 364.9803
33 -154.2053866109 0.384E-03 0.3044551499 0.0109779930 371.3291
34 -154.2054582843 0.380E-03 0.3048506145 0.0109915936 380.9363
36 -154.2054230579 0.364E-03 0.3046605429 0.0109853133 389.4043
40 -154.2054515570 0.334E-03 0.3045466968 0.0110015557 406.2683
41 -154.2054295253 0.323E-03 0.3043423971 0.0110000291 423.2502
43 -154.2053815651 0.315E-03 0.3041074116 0.0109898418 441.1914
45 -154.2054073553 0.298E-03 0.3042475611 0.0109954316 449.6163
80 -154.2054969134 0.207E-03 0.3046020162 0.0110180114 458.2034
82 -154.2054732621 0.203E-03 0.3044482056 0.0110145005 462.8303
84 -154.2054901948 0.198E-03 0.3045307703 0.0110178963 468.3943
85 -154.2055175138 0.196E-03 0.3046124726 0.0110258339 472.0713
86 -154.2055448449 0.196E-03 0.3047609906 0.0110309492 491.8081
104 -154.2056797823 0.180E-03 0.3053210651 0.0110627842 510.5723
115 -154.2056699324 0.175E-03 0.3052761596 0.0110608396 522.1953
128 -154.2056773856 0.172E-03 0.3053991780 0.0110596526 530.1473
131 -154.2056909898 0.168E-03 0.3054663054 0.0110623588 538.9053
132 -154.2057013713 0.167E-03 0.3054946444 0.0110650636 540.4463
144 -154.2057094131 0.155E-03 0.3055513898 0.0110657572 560.6493
153 -154.2057292623 0.152E-03 0.3056185464 0.0110707955 563.3073
158 -154.2057652421 0.151E-03 0.3058893093 0.0110751745 565.8823
160 -154.2057849178 0.150E-03 0.3060433417 0.0110774550 573.0033
163 -154.2057556174 0.147E-03 0.3059006314 0.0110712556 584.2163
172 -154.2057847473 0.142E-03 0.3060792357 0.0110761193 602.6547
181 -154.2058093302 0.138E-03 0.3062280467 0.0110795858 607.2883
182 -154.2058219884 0.138E-03 0.3063066121 0.0110816215 608.5193
191 -154.2058344960 0.135E-03 0.3063509717 0.0110849930 615.8043
193 -154.2058341454 0.134E-03 0.3063253276 0.0110857175 618.0833
198 -154.2058602713 0.132E-03 0.3064006063 0.0110928393 629.0403
203 -154.2058553819 0.130E-03 0.3063750999 0.0110920906 633.2734
221 -154.2057574910 0.123E-03 0.3059074386 0.0110712299 635.1393
222 -154.2057560922 0.123E-03 0.3059115790 0.0110706665 641.6413
229 -154.2058041329 0.122E-03 0.3061559358 0.0110804861 656.7403
240 -154.2057524542 0.119E-03 0.3059122548 0.0110694002 658.0053
251 -154.2057134258 0.117E-03 0.3057386241 0.0110609602 665.3600
253 -154.2057065718 0.116E-03 0.3056834716 0.0110600779 666.6973
257 -154.2057003012 0.114E-03 0.3056527985 0.0110585989 669.3263
258 -154.2056976740 0.114E-03 0.3056445005 0.0110579166 675.7793
281 -154.2056827347 0.110E-03 0.3056097086 0.0110538228 681.3233
282 -154.2056789434 0.110E-03 0.3055856487 0.0110531997 687.4811
290 -154.2056655414 0.108E-03 0.3055254165 0.0110501429 691.6667
297 -154.2056594371 0.106E-03 0.3055054415 0.0110485775 695.1263
308 -154.2056867503 0.104E-03 0.3056578155 0.0110536386 696.4003
312 -154.2056895420 0.104E-03 0.3056801773 0.0110537988 717.2483
342 -154.2056988615 0.973E-04 0.3057773438 0.0110538680 737.7478
374 -154.2056811548 0.931E-04 0.3056017060 0.0110526303 743.9988
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.522141 GB ] [ VIRT MEM : 15.232800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3305.695347 s ] [ CPU TIME: 223457.953302 s ] <<<<< ..
* Number of generators 1958093
.. >>>>> [ RES MEM : 6.522141 GB ] [ VIRT MEM : 15.232800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3305.699642 s ] [ CPU TIME: 223457.957530 s ] <<<<< ..
* Number of selectors 1958093
* Number of comb teeth 100
* pt2_n_tasks_max 196
* Number of tasks 2157526
* Number of fragmented tasks 8173
* Number of threads for PT2 72
* Memory (Gb) 10.04801072966307
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1502373806 0.154E-02 0.3051928712 0.0109507611 193.3918
4 -154.1503853226 0.112E-02 0.3049561713 0.0110187436 212.8447
6 -154.1511359903 0.102E-02 0.3099576129 0.0111239828 230.9348
8 -154.1507395362 0.801E-03 0.3074806837 0.0110580105 266.3868
9 -154.1504259253 0.785E-03 0.3058789410 0.0109975374 272.8697
12 -154.1508272632 0.628E-03 0.3074403317 0.0110928070 306.0990
14 -154.1510245020 0.553E-03 0.3088104786 0.0111173242 309.3383
15 -154.1510974610 0.519E-03 0.3092277283 0.0111306049 311.3778
18 -154.1509165390 0.461E-03 0.3087007059 0.0110823057 342.6738
20 -154.1508697381 0.431E-03 0.3083427556 0.0110739399 373.0438
21 -154.1508237749 0.412E-03 0.3082253872 0.0110612447 377.0463
23 -154.1507136702 0.387E-03 0.3075129523 0.0110411057 378.8228
27 -154.1508758862 0.407E-03 0.3087239472 0.0110648960 393.1007
28 -154.1508178487 0.396E-03 0.3084495414 0.0110530952 413.7818
30 -154.1509145319 0.366E-03 0.3089446280 0.0110719532 451.5248
32 -154.1508830013 0.343E-03 0.3088129977 0.0110649498 457.9271
34 -154.1509629484 0.334E-03 0.3092057343 0.0110809827 477.4727
41 -154.1510645214 0.314E-03 0.3094594003 0.0111077105 501.0288
43 -154.1510856779 0.300E-03 0.3096570416 0.0111079388 522.5938
47 -154.1511362853 0.290E-03 0.3098911950 0.0111188844 527.0714
49 -154.1510984550 0.277E-03 0.3097735030 0.0111075079 529.1737
52 -154.1510960357 0.264E-03 0.3097436553 0.0111068010 552.1435
58 -154.1510204142 0.240E-03 0.3093013637 0.0110950981 570.1778
71 -154.1509157430 0.210E-03 0.3085330429 0.0110817547 576.3948
73 -154.1509362334 0.212E-03 0.3086128400 0.0110860466 596.5757
74 -154.1509382570 0.209E-03 0.3085762852 0.0110879529 620.7538
86 -154.1510066371 0.190E-03 0.3089848853 0.0111001312 638.9090
104 -154.1509424336 0.159E-03 0.3084774844 0.0110931316 648.7039
105 -154.1509674114 0.160E-03 0.3086028600 0.0110981887 652.8783
109 -154.1509738491 0.154E-03 0.3086465125 0.0110990310 655.8369
110 -154.1509807341 0.153E-03 0.3086980657 0.0111000486 661.3313
114 -154.1509430137 0.151E-03 0.3084720061 0.0110932746 669.7142
115 -154.1509371952 0.150E-03 0.3084403873 0.0110921156 672.1663
120 -154.1509555284 0.146E-03 0.3084893907 0.0110971132 691.0869
124 -154.1509385343 0.142E-03 0.3083463073 0.0110954482 697.9839
136 -154.1509530795 0.131E-03 0.3084758654 0.0110961806 699.4805
138 -154.1509556749 0.130E-03 0.3084658743 0.0110972398 705.5565
139 -154.1509683504 0.129E-03 0.3085424207 0.0110992989 725.1919
144 -154.1509306275 0.126E-03 0.3083320969 0.0110924262 727.5518
147 -154.1509085282 0.124E-03 0.3081838054 0.0110893163 730.6540
149 -154.1508994965 0.123E-03 0.3081519418 0.0110873609 739.2088
154 -154.1509029968 0.125E-03 0.3081390333 0.0110890343 756.0799
159 -154.1508806633 0.122E-03 0.3079783680 0.0110861624 763.5933
163 -154.1509286160 0.121E-03 0.3081917286 0.0110965875 767.6169
169 -154.1508968051 0.119E-03 0.3079820890 0.0110917544 776.6098
172 -154.1509052710 0.117E-03 0.3079931562 0.0110943939 778.8529
177 -154.1509082400 0.114E-03 0.3079931797 0.0110953153 795.3289
182 -154.1509002630 0.112E-03 0.3079694202 0.0110931968 814.8988
183 -154.1509014317 0.111E-03 0.3079703923 0.0110936804 822.1688
198 -154.1508745847 0.107E-03 0.3078652905 0.0110874167 832.9741
220 -154.1509092974 0.102E-03 0.3080637760 0.0110931654 837.9128
221 -154.1509104132 0.102E-03 0.3080825260 0.0110930287 858.2388
232 -154.1509014659 0.990E-04 0.3080320885 0.0110914898 859.6022
237 -154.1508943410 0.976E-04 0.3079509722 0.0110912929 862.7714
241 -154.1509118309 0.976E-04 0.3080802802 0.0110935986 866.2314
247 -154.1509213943 0.977E-04 0.3081102603 0.0110960131 867.3088
248 -154.1509240035 0.974E-04 0.3081237643 0.0110964979 874.3471
========== ================= =========== =============== =============== =================
n_d = 5212970
Using pt2-matching weight in selection
# PT2 weight 1.424427 0.7020365
# Total weight 1.424427 1.359558
.. >>>>> [ RES MEM : 6.597572 GB ] [ VIRT MEM : 14.448261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4191.213779 s ] [ CPU TIME: 286031.677380 s ] <<<<< ..
* Number of generators 3592154
.. >>>>> [ RES MEM : 6.597572 GB ] [ VIRT MEM : 14.448261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4191.221675 s ] [ CPU TIME: 286031.685205 s ] <<<<< ..
* Number of selectors 3592154
* Number of comb teeth 100
* pt2_n_tasks_max 360
Using pt2-matching weight in selection
# PT2 weight 1.212836 0.8245140
# Total weight 1.212836 1.596747
* Correlation ratio 0.8997235500450127
Summary at N_det = 3686127
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14902358 -154.09389194
# Excit. (au) 0.00000000 0.05513164
# Excit. (eV) 0.00000000 1.50020880
# PT2 -0.05665744 0.00009261 -0.05702960 0.00009701
# rPT2 -0.05603808 0.00009160 -0.05640374 0.00009594
#
# E+PT2 -154.20568101 0.00009261 -154.15092154 0.00009701
# E+rPT2 -154.20506165 0.00009160 -154.15029568 0.00009594
# Excit. (au) 0.00000000 0.00013097 0.05475947 0.00013412
# Excit. (eV) 0.00000000 0.00356400 1.49008179 0.00364958
# ============ ============================= =============================
N_det = 3686127
N_states = 2
N_sop = 164603
* State 1
< S^2 > = 1.944893497224355E-011
E = -154.149023575346
Variance = 0.305602368043937
PT norm = 0.105130987477243
PT2 = -5.665743920784205E-002
rPT2 = -5.603807698743977E-002
E+PT2 = -154.205681014554 +/- 9.261298100198509E-005
E+rPT2 = -154.205061652334 +/- 9.160056352683163E-005
* State 2
< S^2 > = 2.00000000424674
E = -154.093891939944
Variance = 0.308108983641330
PT norm = 0.105337987003967
PT2 = -5.702959983733251E-002
rPT2 = -5.640373879043067E-002
E+PT2 = -154.150921539781 +/- 9.700947661487480E-005
E+rPT2 = -154.150295678734 +/- 9.594486362851748E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.513163540251753E-002 1.50020879842188
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.475947477302708E-002 1.49008178791854
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.476597359952962E-002 1.49025863006420
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.087808834153
Vee = 148.894394607032
Vecp = 0.000000000000000E+000
T = 154.205818871734
State 2
---------
Vnn = 98.8385717800406
Ven = -555.859799145055
Vee = 148.707911477818
Vecp = 0.000000000000000E+000
T = 154.219423947252
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0633 -154.21137973
-0.0708 -154.21391106
-0.0800 -154.21457038
-0.0956 -154.21542540
-0.1285 -154.21403719
-0.1874 -154.21154486
-0.2558 -154.21044591
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0610 -154.15460908 0.05677065 1.54480864
-0.0663 -154.15808850 0.05582256 1.51900976
-0.0743 -154.15785603 0.05671434 1.54327649
-0.0905 -154.15960309 0.05582231 1.51900296
-0.1276 -154.15864895 0.05538824 1.50719124
-0.1841 -154.15747338 0.05407148 1.47136044
-0.2544 -154.15668749 0.05375842 1.46284163
=========== =================== =================== ===================
* Number of unique beta determinants 665565
* Number of unique alpha determinants 665565
.. >>>>> [ RES MEM : 7.148506 GB ] [ VIRT MEM : 16.193829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4502.415473 s ] [ CPU TIME: 307527.036241 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 8860414
* Number of threads for diagonalization 72
* Memory(Gb) 13.71701758354902
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0997995595 0.032823 0.341E-01 -154.0938852764 1.999999 0.958E-03
2 -154.1467637740 0.004701 0.314E-02 -154.0979778447 2.000000 0.827E-04
3 -154.1524556809 0.001025 0.666E-03 -154.0980735672 2.000000 0.126E-04
4 -154.1535661791 0.000236 0.135E-03 -154.0980908861 2.000000 0.737E-06
5 -154.1537905520 0.000056 0.190E-04 -154.0980928356 2.000000 0.138E-06
6 -154.1538392015 0.000012 0.487E-05 -154.0980931323 2.000000 0.201E-07
7 -154.1538534408 0.000003 0.133E-05 -154.0980931867 2.000000 0.308E-08
8 -154.1538568258 0.000001 0.340E-06 -154.0980931956 2.000000 0.564E-09
9 -154.1538576474 0.000000 0.681E-07 -154.0980931971 2.000000 0.117E-09
10 -154.1538578310 0.000000 0.135E-07 -154.0980931974 2.000000 0.231E-10
11 -154.1538578627 0.000000 0.258E-08 -154.0980931975 2.000000 0.475E-11
12 -154.1538578683 0.000000 0.474E-09 -154.0980931975 2.000000 0.105E-11
13 -154.1538578693 0.000000 0.756E-10 -154.0980931975 2.000000 0.211E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 16.824505 GB ] [ VIRT MEM : 26.375145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8529.493537 s ] [ CPU TIME: 582755.757221 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.988384 GB ] [ VIRT MEM : 16.023563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8530.565064 s ] [ CPU TIME: 582762.947199 s ] <<<<< ..
* Energy of state 1 -154.1538578692996
* S^2 of state 1 0.5559858248488317E-09
* Energy of state 2 -154.0980931974728
* S^2 of state 2 2.000000031205809
* Saved determinants 8860414
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.212836 0.8245140
# Total weight 1.212836 1.591764
.. >>>>> [ RES MEM : 7.049500 GB ] [ VIRT MEM : 16.089542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8659.395987 s ] [ CPU TIME: 584064.277512 s ] <<<<< ..
* Number of generators 8584345
.. >>>>> [ RES MEM : 7.049500 GB ] [ VIRT MEM : 16.089542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8659.414842 s ] [ CPU TIME: 584065.632151 s ] <<<<< ..
* Number of selectors 8584345
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1538578692996
* PT2 Energy denominator -154.0980931974728
.. >>>>> [ RES MEM : 9.891315 GB ] [ VIRT MEM : 18.483643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8667.070770 s ] [ CPU TIME: 584355.982203 s ] <<<<< ..
* Number of generators 3582587
.. >>>>> [ RES MEM : 9.891315 GB ] [ VIRT MEM : 18.483643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8667.078430 s ] [ CPU TIME: 584355.989789 s ] <<<<< ..
* Number of selectors 3582587
* Number of comb teeth 100
* pt2_n_tasks_max 359
* Number of tasks 3782260
* Number of fragmented tasks 5106
* Number of threads for PT2 72
* Memory (Gb) 11.22497688043862
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2063661841 0.879E-03 0.2882893909 0.0100477291 412.1510
4 -154.2057711744 0.776E-03 0.2848780699 0.0099386525 511.1868
5 -154.2060052365 0.587E-03 0.2860367751 0.0099886411 516.5650
6 -154.2059977555 0.497E-03 0.2861946022 0.0099754692 585.3773
7 -154.2064108668 0.539E-03 0.2880088750 0.0100699469 632.3030
8 -154.2059358567 0.677E-03 0.2857485254 0.0099733525 672.8672
9 -154.2059804841 0.602E-03 0.2856375158 0.0099910503 746.0739
12 -154.2066227810 0.797E-03 0.2891205952 0.0101103699 773.3747
13 -154.2067513937 0.743E-03 0.2899566399 0.0101301167 783.4341
14 -154.2067775352 0.719E-03 0.2900298552 0.0101372151 806.8019
15 -154.2069061310 0.681E-03 0.2909298914 0.0101548464 808.8700
18 -154.2068113731 0.591E-03 0.2898596447 0.0101565796 874.9722
19 -154.2066430892 0.584E-03 0.2890941609 0.0101203511 909.5270
25 -154.2065654929 0.551E-03 0.2887002011 0.0101060290 936.0190
26 -154.2064999131 0.534E-03 0.2882378671 0.0100974795 942.6650
27 -154.2064405637 0.516E-03 0.2879009163 0.0100856891 989.6335
28 -154.2065185788 0.503E-03 0.2883803640 0.0100983589 1019.4100
30 -154.2065692837 0.471E-03 0.2885409625 0.0101144812 1061.1938
32 -154.2065518715 0.460E-03 0.2882145404 0.0101183934 1068.8233
34 -154.2065243442 0.441E-03 0.2880062807 0.0101150414 1107.7495
41 -154.2063340872 0.394E-03 0.2868307691 0.0100830143 1149.1092
42 -154.2063522977 0.382E-03 0.2870427766 0.0100828651 1167.7965
43 -154.2063221139 0.374E-03 0.2867861432 0.0100811959 1180.6345
45 -154.2063467017 0.365E-03 0.2869424153 0.0100849664 1204.6331
55 -154.2062105413 0.329E-03 0.2864777812 0.0100499409 1212.1851
58 -154.2061555878 0.315E-03 0.2862670478 0.0100368048 1247.5240
67 -154.2061350694 0.282E-03 0.2862081305 0.0100327382 1261.4006
69 -154.2060427451 0.281E-03 0.2856955152 0.0100151977 1283.9155
75 -154.2060589065 0.272E-03 0.2858315974 0.0100171360 1306.3583
80 -154.2060227624 0.267E-03 0.2857574818 0.0100058248 1320.7270
84 -154.2060169631 0.256E-03 0.2856313561 0.0100076481 1341.3051
89 -154.2060540312 0.245E-03 0.2857529733 0.0100170575 1346.1784
92 -154.2060013733 0.238E-03 0.2854677816 0.0100072126 1358.9320
95 -154.2060082797 0.231E-03 0.2854848479 0.0100090315 1360.8370
97 -154.2060545314 0.229E-03 0.2857035216 0.0100193833 1367.0170
100 -154.2060298422 0.224E-03 0.2855659162 0.0100149284 1368.5061
103 -154.2059583584 0.224E-03 0.2852087964 0.0100001327 1376.4067
104 -154.2059870103 0.224E-03 0.2853602023 0.0100059308 1386.9139
105 -154.2059588744 0.224E-03 0.2851866650 0.0100011975 1412.2480
110 -154.2060354722 0.222E-03 0.2855868952 0.0100163736 1422.0027
114 -154.2060251789 0.220E-03 0.2855719877 0.0100131832 1430.3759
117 -154.2060236408 0.216E-03 0.2855267013 0.0100142114 1436.0321
118 -154.2060333011 0.214E-03 0.2856127306 0.0100149582 1442.7900
122 -154.2060447349 0.211E-03 0.2856872622 0.0100168734 1449.4421
124 -154.2060455140 0.210E-03 0.2856804503 0.0100174330 1470.1312
128 -154.2060683993 0.204E-03 0.2858926330 0.0100188726 1489.2817
129 -154.2060760778 0.202E-03 0.2859447391 0.0100200234 1490.4044
136 -154.2061108922 0.195E-03 0.2861108182 0.0100273119 1498.9665
141 -154.2061025582 0.189E-03 0.2860528794 0.0100261488 1519.5653
142 -154.2061015844 0.189E-03 0.2860420669 0.0100263435 1524.7850
147 -154.2060377654 0.186E-03 0.2856987001 0.0100143190 1540.5699
148 -154.2060664292 0.187E-03 0.2858538343 0.0100198345 1547.0347
151 -154.2061073971 0.185E-03 0.2861431320 0.0100253799 1562.8781
158 -154.2060800399 0.178E-03 0.2860550127 0.0100175712 1568.3169
160 -154.2060587647 0.177E-03 0.2859430369 0.0100135927 1600.0475
169 -154.2060846063 0.170E-03 0.2861308709 0.0100170179 1604.0151
171 -154.2060600489 0.169E-03 0.2860000643 0.0100121428 1640.7420
188 -154.2061328788 0.166E-03 0.2865019506 0.0100225873 1643.2844
189 -154.2061216065 0.166E-03 0.2864501277 0.0100201752 1651.8880
193 -154.2061108858 0.151E-03 0.2863701299 0.0100185368 1658.7001
194 -154.2060904809 0.152E-03 0.2862488374 0.0100148833 1662.4938
195 -154.2060862738 0.151E-03 0.2862424337 0.0100135158 1664.3760
197 -154.2061037189 0.151E-03 0.2863527434 0.0100164908 1666.3309
198 -154.2061145585 0.150E-03 0.2863921536 0.0100192831 1679.9218
207 -154.2060769409 0.141E-03 0.2862007486 0.0100118037 1687.3850
215 -154.2060668331 0.139E-03 0.2861556983 0.0100093486 1698.8522
216 -154.2060762160 0.139E-03 0.2862078042 0.0100111009 1707.6599
224 -154.2060679641 0.135E-03 0.2861784811 0.0100091787 1721.5511
227 -154.2060690438 0.132E-03 0.2861711001 0.0100096369 1723.4984
230 -154.2060615225 0.130E-03 0.2861407896 0.0100077777 1728.6916
231 -154.2060531682 0.130E-03 0.2860950826 0.0100061521 1734.3212
232 -154.2060531770 0.130E-03 0.2861051114 0.0100058211 1743.1935
235 -154.2060536566 0.127E-03 0.2861010708 0.0100061480 1745.0375
245 -154.2060231870 0.123E-03 0.2859281194 0.0100007959 1759.3180
248 -154.2060228556 0.122E-03 0.2859434557 0.0100003200 1766.9461
251 -154.2060188789 0.121E-03 0.2859259494 0.0099993801 1771.1482
257 -154.2060185292 0.120E-03 0.2858910887 0.0100002066 1773.4994
259 -154.2060128609 0.120E-03 0.2858398926 0.0099997196 1785.1264
265 -154.2059804420 0.116E-03 0.2857386860 0.0099910693 1794.7831
266 -154.2059827169 0.115E-03 0.2857546394 0.0099913968 1799.1450
267 -154.2060034174 0.117E-03 0.2858696568 0.0099952099 1816.9121
276 -154.2060286802 0.113E-03 0.2859834011 0.0100006167 1817.9226
284 -154.2060168024 0.110E-03 0.2859272513 0.0099980457 1825.8240
290 -154.2060315062 0.108E-03 0.2859919731 0.0100012176 1844.0703
292 -154.2060288907 0.108E-03 0.2859648068 0.0100011636 1845.4612
302 -154.2060349585 0.106E-03 0.2860137077 0.0100020063 1853.1576
307 -154.2060252859 0.105E-03 0.2859557207 0.0100002529 1856.8446
308 -154.2060250265 0.104E-03 0.2859619328 0.0099999664 1864.3749
322 -154.2060274945 0.996E-04 0.2859756145 0.0100002735 1880.4692
323 -154.2060239702 0.994E-04 0.2859610682 0.0099994735 1895.4237
343 -154.2060160481 0.962E-04 0.2859607476 0.0099968175 1900.1176
346 -154.2060093955 0.958E-04 0.2859263066 0.0099954943 1906.8991
356 -154.2060114697 0.934E-04 0.2859643142 0.0099952591 1917.1323
361 -154.2060064185 0.930E-04 0.2859395455 0.0099942572 1926.5451
362 -154.2060152826 0.932E-04 0.2859839639 0.0099960859 1931.1831
384 -154.2060461732 0.912E-04 0.2861698445 0.0100015046 1935.5556
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 10.026070 GB ] [ VIRT MEM : 18.860924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10621.750603 s ] [ CPU TIME: 721801.173544 s ] <<<<< ..
* Number of generators 5013846
.. >>>>> [ RES MEM : 10.026070 GB ] [ VIRT MEM : 18.860924 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10621.761555 s ] [ CPU TIME: 721801.184413 s ] <<<<< ..
* Number of selectors 5013846
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5350725
* Number of fragmented tasks 8313
* Number of threads for PT2 72
* Memory (Gb) 11.29669079340994
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1515295533 0.108E-02 0.2929763839 0.0102432536 406.6394
4 -154.1519568058 0.937E-03 0.2958140780 0.0103021621 477.0597
5 -154.1515949520 0.801E-03 0.2934794047 0.0102489421 509.3689
6 -154.1522644815 0.956E-03 0.2973061916 0.0103644565 622.3280
7 -154.1522846290 0.801E-03 0.2977599966 0.0103533897 681.8769
8 -154.1518064931 0.767E-03 0.2945822839 0.0102855079 695.1589
9 -154.1517030684 0.691E-03 0.2940591008 0.0102649137 737.2355
10 -154.1514910525 0.672E-03 0.2930729270 0.0102201497 752.0060
11 -154.1513102596 0.634E-03 0.2917693706 0.0101941286 759.4639
12 -154.1512140519 0.585E-03 0.2913773042 0.0101749954 794.1338
13 -154.1511710120 0.539E-03 0.2913552486 0.0101604798 810.4864
14 -154.1510639668 0.515E-03 0.2904077206 0.0101550303 835.8023
15 -154.1509685510 0.488E-03 0.2897787458 0.0101391767 876.1678
17 -154.1512723718 0.507E-03 0.2914342889 0.0101978382 896.2303
19 -154.1511043387 0.465E-03 0.2903469410 0.0101717565 958.9419
20 -154.1509929688 0.455E-03 0.2897125350 0.0101516086 1035.6817
21 -154.1509199679 0.438E-03 0.2894002038 0.0101342810 1039.8797
22 -154.1509284503 0.413E-03 0.2894166665 0.0101347376 1048.8352
25 -154.1508485116 0.384E-03 0.2891129553 0.0101153176 1064.2128
27 -154.1509354628 0.368E-03 0.2896377039 0.0101292532 1100.5340
28 -154.1509674170 0.356E-03 0.2898604554 0.0101340403 1160.7906
29 -154.1510245735 0.348E-03 0.2903419443 0.0101384849 1186.0657
30 -154.1510256896 0.338E-03 0.2903579438 0.0101388308 1217.2671
32 -154.1510699575 0.319E-03 0.2907419812 0.0101417778 1284.6846
35 -154.1510697736 0.291E-03 0.2906611437 0.0101458215 1315.9170
37 -154.1509358364 0.287E-03 0.2898391574 0.0101228997 1322.8831
38 -154.1509648135 0.281E-03 0.2898427158 0.0101331274 1326.7038
40 -154.1509780357 0.270E-03 0.2900062416 0.0101326393 1377.4146
42 -154.1510122124 0.260E-03 0.2901446937 0.0101409352 1400.7742
43 -154.1510077197 0.254E-03 0.2901649310 0.0101386023 1444.7634
45 -154.1509270329 0.247E-03 0.2895794626 0.0101279124 1467.6980
47 -154.1509780160 0.242E-03 0.2897945333 0.0101397517 1490.2458
50 -154.1510160562 0.232E-03 0.2901633635 0.0101418885 1535.8598
52 -154.1509368952 0.235E-03 0.2897607192 0.0101257995 1562.2309
54 -154.1510044485 0.238E-03 0.2900153289 0.0101414381 1579.1337
60 -154.1510368316 0.219E-03 0.2902532991 0.0101463918 1583.0719
62 -154.1510657542 0.213E-03 0.2903952852 0.0101519775 1596.0357
63 -154.1510982754 0.209E-03 0.2905258505 0.0101597726 1601.1983
67 -154.1511191030 0.199E-03 0.2906200181 0.0101639283 1612.4812
69 -154.1512039116 0.204E-03 0.2910244030 0.0101813908 1640.4982
71 -154.1511908859 0.204E-03 0.2909002581 0.0101810462 1657.6016
73 -154.1511608169 0.201E-03 0.2907323136 0.0101751994 1682.7102
74 -154.1511606060 0.198E-03 0.2907337183 0.0101750721 1696.7123
77 -154.1511589943 0.194E-03 0.2907910880 0.0101719980 1723.0248
78 -154.1511544865 0.192E-03 0.2907762817 0.0101708809 1769.3940
97 -154.1512198125 0.171E-03 0.2909053979 0.0101906942 1781.8286
103 -154.1512529086 0.166E-03 0.2911309616 0.0101955275 1793.1068
104 -154.1512605340 0.160E-03 0.2911884041 0.0101967060 1797.7388
105 -154.1512512856 0.159E-03 0.2911437974 0.0101948126 1814.3496
107 -154.1512248911 0.158E-03 0.2909476046 0.0101914470 1827.7029
109 -154.1512187400 0.154E-03 0.2909112031 0.0101903106 1833.5059
111 -154.1512034891 0.151E-03 0.2908263627 0.0101874901 1838.3415
114 -154.1512345760 0.151E-03 0.2909551646 0.0101945768 1848.7198
115 -154.1512349025 0.150E-03 0.2909448881 0.0101950514 1850.1365
118 -154.1512491294 0.146E-03 0.2910683277 0.0101960779 1867.4069
123 -154.1512708219 0.143E-03 0.2912839323 0.0101969526 1882.4172
124 -154.1512503962 0.143E-03 0.2911652635 0.0101932366 1895.2397
125 -154.1512463202 0.142E-03 0.2911469217 0.0101923988 1907.1434
127 -154.1512733760 0.141E-03 0.2913023279 0.0101974467 1923.2693
131 -154.1513326903 0.141E-03 0.2915790093 0.0102098257 1928.0264
134 -154.1513055580 0.139E-03 0.2913564991 0.0102068874 1956.7797
137 -154.1512911345 0.137E-03 0.2912700828 0.0102043028 1958.9561
141 -154.1513090229 0.134E-03 0.2913375038 0.0102086946 1971.3977
143 -154.1513077243 0.132E-03 0.2913555963 0.0102077577 1977.6491
144 -154.1512948258 0.132E-03 0.2913050114 0.0102048314 1982.2349
147 -154.1512919515 0.130E-03 0.2912678517 0.0102048707 1989.5408
150 -154.1512447232 0.131E-03 0.2909673467 0.0101973619 2006.0938
152 -154.1512320394 0.129E-03 0.2909437859 0.0101937082 2018.8269
154 -154.1512161994 0.130E-03 0.2908323334 0.0101915411 2041.1002
155 -154.1512116287 0.129E-03 0.2907933688 0.0101911121 2046.7628
156 -154.1512163837 0.129E-03 0.2908225396 0.0101920075 2048.0678
157 -154.1512175277 0.128E-03 0.2908172645 0.0101927372 2060.1888
159 -154.1512219178 0.125E-03 0.2908923088 0.0101917901 2063.0963
163 -154.1512445885 0.123E-03 0.2910088833 0.0101960521 2067.4408
165 -154.1512590759 0.123E-03 0.2910914178 0.0101987680 2071.9079
167 -154.1512738743 0.122E-03 0.2911513857 0.0102022336 2077.5668
169 -154.1512549207 0.122E-03 0.2910415922 0.0101989324 2099.0462
170 -154.1512512873 0.121E-03 0.2910099758 0.0101985350 2101.3407
171 -154.1512371748 0.120E-03 0.2908988626 0.0101968645 2102.7530
172 -154.1512328732 0.120E-03 0.2908629843 0.0101963521 2106.4168
174 -154.1512248378 0.119E-03 0.2908355332 0.0101942783 2116.7787
176 -154.1512193627 0.117E-03 0.2908376252 0.0101923317 2124.7570
177 -154.1512277158 0.116E-03 0.2908827354 0.0101939183 2164.2041
190 -154.1511960137 0.111E-03 0.2906004249 0.0101912227 2176.0072
191 -154.1511894890 0.111E-03 0.2905632849 0.0101899704 2187.3289
192 -154.1511899473 0.110E-03 0.2905729020 0.0101897792 2191.5508
198 -154.1511924429 0.106E-03 0.2905923047 0.0101902549 2205.3368
207 -154.1512058084 0.993E-04 0.2906379751 0.0101934023 2210.7787
208 -154.1511971153 0.993E-04 0.2905817465 0.0101919818 2230.1768
215 -154.1512056136 0.977E-04 0.2906136447 0.0101942265 2234.5261
217 -154.1511900518 0.974E-04 0.2905358644 0.0101911817 2236.3565
218 -154.1511814456 0.956E-04 0.2904686368 0.0101901560 2256.6025
226 -154.1512059747 0.948E-04 0.2906070706 0.0101945372 2264.2962
========== ================= =========== =============== =============== =================
n_d = 12530517
Using pt2-matching weight in selection
# PT2 weight 1.212836 0.8245140
# Total weight 1.212836 1.591764
.. >>>>> [ RES MEM : 9.258556 GB ] [ VIRT MEM : 17.385529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12913.564262 s ] [ CPU TIME: 883241.381275 s ] <<<<< ..
* Number of generators 8584345
.. >>>>> [ RES MEM : 9.258556 GB ] [ VIRT MEM : 17.385529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12913.583315 s ] [ CPU TIME: 883241.400226 s ] <<<<< ..
* Number of selectors 8584345
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.026684 0.9740098
# Total weight 1.026684 1.880372
* Correlation ratio 0.9075945967686753
Summary at N_det = 8860414
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15385787 -154.09809320
# Excit. (au) 0.00000000 0.05576467
# Excit. (eV) 0.00000000 1.51743460
# PT2 -0.05220088 0.00009088 -0.05310674 0.00009410
# rPT2 -0.05168381 0.00008998 -0.05257086 0.00009315
#
# E+PT2 -154.20605875 0.00009088 -154.15119994 0.00009410
# E+rPT2 -154.20554168 0.00008998 -154.15066406 0.00009315
# Excit. (au) 0.00000000 0.00012852 0.05485881 0.00013082
# Excit. (eV) 0.00000000 0.00349726 1.49278473 0.00355985
# ============ ============================= =============================
N_det = 8860414
N_states = 2
N_sop = 282872
* State 1
< S^2 > = 5.559858248488317E-010
E = -154.153857869300
Variance = 0.286211675737318
PT norm = 0.100022209538170
PT2 = -5.220087863720171E-002
rPT2 = -5.168381092771648E-002
E+PT2 = -154.206058747937 +/- 9.087870008303544E-005
E+rPT2 = -154.205541680227 +/- 8.997851521029574E-005
* State 2
< S^2 > = 2.00000003120581
E = -154.098093197473
Variance = 0.290572768945077
PT norm = 0.100962781500001
PT2 = -5.310674456569647E-002
rPT2 = -5.257086434069530E-002
E+PT2 = -154.151199942039 +/- 9.410370673882915E-005
E+rPT2 = -154.150664061814 +/- 9.315414155736213E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.576467182675060E-002 1.51743460365008
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.485880589825584E-002 1.49278472656597
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.487761841376937E-002 1.49329664138743
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.093129424409
Vee = 148.883578692260
Vecp = 0.000000000000000E+000
T = 154.217121082809
State 2
---------
Vnn = 98.8385717800406
Ven = -555.861144933134
Vee = 148.696410123985
Vecp = 0.000000000000000E+000
T = 154.228069831635
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0560 -154.21123947
-0.0633 -154.21132793
-0.0708 -154.21307024
-0.0800 -154.21384602
-0.0956 -154.21478677
-0.1285 -154.21390066
-0.1874 -154.21176671
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0564 -154.15571672 0.05552274 1.51085135
-0.0610 -154.15512393 0.05620400 1.52938941
-0.0663 -154.15710970 0.05596054 1.52276457
-0.0743 -154.15735954 0.05648647 1.53707584
-0.0905 -154.15901776 0.05576901 1.51755258
-0.1276 -154.15848103 0.05541963 1.50804545
-0.1841 -154.15748716 0.05427955 1.47702234
=========== =================== =================== ===================
* Number of unique beta determinants 1268823
* Number of unique alpha determinants 1268823
.. >>>>> [ RES MEM : 13.713936 GB ] [ VIRT MEM : 24.334389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14591.867735 s ] [ CPU TIME: 1000132.903089 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 21391139
* Number of threads for diagonalization 72
* Memory(Gb) 32.11742477118969
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1538578694 0.000000 0.114E-02 -154.0980931983 2.000000 0.116E-02
2 -154.1588124326 0.000000 0.125E-03 -154.1033079551 2.000000 0.127E-03
3 -154.1589367439 0.000000 0.167E-04 -154.1034375889 2.000000 0.164E-04
4 -154.1589590886 0.000000 0.951E-06 -154.1034609127 2.000000 0.108E-05
5 -154.1589615392 0.000000 0.205E-06 -154.1034640787 2.000000 0.442E-06
6 -154.1589619514 0.000000 0.322E-07 -154.1034649271 2.000000 0.912E-07
7 -154.1589620353 0.000000 0.818E-08 -154.1034651810 2.000000 0.220E-07
8 -154.1589620522 0.000000 0.216E-08 -154.1034652426 2.000000 0.515E-08
9 -154.1589620564 0.000000 0.559E-09 -154.1034652557 2.000000 0.104E-08
10 -154.1589620577 0.000000 0.131E-09 -154.1034652582 2.000000 0.210E-09
11 -154.1589620581 0.000000 0.277E-10 -154.1034652587 2.000000 0.417E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 35.388996 GB ] [ VIRT MEM : 50.021904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32995.251120 s ] [ CPU TIME: 2273979.307646 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.554626 GB ] [ VIRT MEM : 24.162510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32997.428937 s ] [ CPU TIME: 2273987.284423 s ] <<<<< ..
* Energy of state 1 -154.1589620580576
* S^2 of state 1 0.1089317925209202E-09
* Energy of state 2 -154.1034652587255
* S^2 of state 2 1.999999989223340
* Saved determinants 21391139
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.026684 0.9740098
# Total weight 1.026684 1.878911
.. >>>>> [ RES MEM : 13.162346 GB ] [ VIRT MEM : 21.486919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33313.622124 s ] [ CPU TIME: 2277100.690566 s ] <<<<< ..
* Number of generators 20727576
.. >>>>> [ RES MEM : 13.162346 GB ] [ VIRT MEM : 21.486919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33313.667246 s ] [ CPU TIME: 2277103.931961 s ] <<<<< ..
* Number of selectors 20727576
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1589620580576
* PT2 Energy denominator -154.1034652587255
.. >>>>> [ RES MEM : 20.340279 GB ] [ VIRT MEM : 28.928337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33332.774857 s ] [ CPU TIME: 2277783.290594 s ] <<<<< ..
* Number of generators 7430420
.. >>>>> [ RES MEM : 20.340279 GB ] [ VIRT MEM : 28.928337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33332.790478 s ] [ CPU TIME: 2277783.306122 s ] <<<<< ..
* Number of selectors 7430420
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7644362
* Number of fragmented tasks 5194
* Number of threads for PT2 72
* Memory (Gb) 14.05680597350001
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2048822450 0.119E-02 0.2561050917 0.0086440874 726.2666
4 -154.2050485965 0.837E-03 0.2571129896 0.0086709807 903.7150
5 -154.2052555593 0.683E-03 0.2583672789 0.0087113037 996.9639
6 -154.2043936256 0.107E-02 0.2530277022 0.0085697846 1119.1639
7 -154.2049065718 0.975E-03 0.2557859912 0.0086681048 1215.4944
8 -154.2050828964 0.845E-03 0.2565083482 0.0087075981 1333.0912
9 -154.2058761390 0.111E-02 0.2611556681 0.0088464384 1419.2630
10 -154.2058649451 0.987E-03 0.2610222654 0.0088445364 1434.4451
11 -154.2059872456 0.906E-03 0.2618507151 0.0088652508 1451.9210
12 -154.2058810719 0.834E-03 0.2610397037 0.0088536664 1536.9812
13 -154.2060559257 0.787E-03 0.2621569909 0.0088812860 1550.7275
14 -154.2062996786 0.758E-03 0.2637431158 0.0089210383 1574.7108
15 -154.2064122134 0.715E-03 0.2644575439 0.0089391835 1584.6347
17 -154.2065102810 0.629E-03 0.2652852514 0.0089495346 1589.4922
18 -154.2065231351 0.592E-03 0.2654950372 0.0089484963 1687.0398
19 -154.2067478677 0.604E-03 0.2664895023 0.0089986383 1706.5401
20 -154.2067887037 0.575E-03 0.2665911166 0.0090116653 1808.3152
22 -154.2065558726 0.554E-03 0.2654166837 0.0089643571 1821.4198
23 -154.2066390317 0.535E-03 0.2658514320 0.0089815671 1835.1110
24 -154.2064790472 0.555E-03 0.2650290524 0.0089497229 1867.4707
26 -154.2064579312 0.512E-03 0.2652101401 0.0089364013 1943.7437
27 -154.2065406273 0.491E-03 0.2656332757 0.0089526418 1995.4589
28 -154.2065286643 0.473E-03 0.2656220609 0.0089483503 1997.5471
29 -154.2065269956 0.448E-03 0.2655166148 0.0089520901 2060.1468
30 -154.2064251636 0.449E-03 0.2649481607 0.0089343684 2108.7886
32 -154.2066601265 0.456E-03 0.2661435739 0.0089813168 2143.3555
33 -154.2066256058 0.443E-03 0.2660293724 0.0089719616 2160.0498
34 -154.2065826688 0.431E-03 0.2658159364 0.0089629849 2199.8902
36 -154.2065249741 0.408E-03 0.2655743416 0.0089494584 2246.2118
37 -154.2064258935 0.409E-03 0.2650128468 0.0089309562 2258.4525
39 -154.2063977960 0.391E-03 0.2647334330 0.0089297963 2297.9044
40 -154.2063311825 0.385E-03 0.2643106287 0.0089194887 2328.1540
41 -154.2062853934 0.379E-03 0.2640201002 0.0089114462 2367.2526
47 -154.2063641930 0.335E-03 0.2645245830 0.0089238494 2384.8582
49 -154.2063621225 0.320E-03 0.2645543304 0.0089222298 2409.0130
50 -154.2063527289 0.313E-03 0.2644945487 0.0089206237 2453.0867
55 -154.2063907738 0.296E-03 0.2645043571 0.0089344443 2464.0683
58 -154.2062378776 0.295E-03 0.2637578225 0.0089030708 2498.4418
60 -154.2062304797 0.285E-03 0.2637420332 0.0089002608 2504.6247
61 -154.2062077507 0.282E-03 0.2635468907 0.0088983260 2515.5530
62 -154.2062346327 0.278E-03 0.2637427630 0.0089015350 2521.9600
63 -154.2062872125 0.279E-03 0.2639736756 0.0089134403 2557.0768
69 -154.2063312848 0.262E-03 0.2641949634 0.0089234384 2575.5570
71 -154.2063329112 0.258E-03 0.2642330694 0.0089235908 2592.3843
74 -154.2062977694 0.251E-03 0.2639151129 0.0089203962 2614.1011
77 -154.2062694730 0.242E-03 0.2637621462 0.0089146124 2647.7005
80 -154.2062197602 0.245E-03 0.2634387109 0.0089065016 2680.0212
84 -154.2062371368 0.230E-03 0.2634945601 0.0089109642 2705.1869
87 -154.2062732931 0.225E-03 0.2637338887 0.0089159215 2723.8837
89 -154.2062576947 0.220E-03 0.2636522934 0.0089134613 2741.3717
91 -154.2062935378 0.215E-03 0.2638725018 0.0089197752 2754.7083
92 -154.2063266533 0.215E-03 0.2640222916 0.0089265025 2791.4598
96 -154.2063476955 0.215E-03 0.2641965305 0.0089286403 2803.8550
100 -154.2063759491 0.205E-03 0.2642451319 0.0089379801 2820.5862
103 -154.2063496045 0.200E-03 0.2640738212 0.0089335361 2845.9075
104 -154.2063593716 0.198E-03 0.2641350553 0.0089349968 2856.4436
105 -154.2063510924 0.201E-03 0.2641184167 0.0089324095 2875.8180
110 -154.2064562035 0.206E-03 0.2646908849 0.0089520846 2889.2390
111 -154.2064764032 0.205E-03 0.2648123058 0.0089555313 2890.6409
113 -154.2064461410 0.202E-03 0.2645956133 0.0089513494 2909.4773
119 -154.2064809369 0.194E-03 0.2646709277 0.0089613677 2926.1126
120 -154.2064607619 0.193E-03 0.2645329159 0.0089584402 2964.0476
123 -154.2064735424 0.189E-03 0.2645608683 0.0089621539 2975.4835
124 -154.2064891029 0.188E-03 0.2646166851 0.0089659382 2981.9999
125 -154.2064853669 0.187E-03 0.2645569341 0.0089665658 2994.5226
126 -154.2064836526 0.185E-03 0.2645817070 0.0089651056 2996.1262
127 -154.2064665660 0.185E-03 0.2644692254 0.0089623091 3002.0801
128 -154.2064641343 0.183E-03 0.2644561082 0.0089619310 3034.3067
131 -154.2064985536 0.182E-03 0.2646411909 0.0089685805 3037.0525
134 -154.2065185374 0.180E-03 0.2647194474 0.0089730186 3058.5450
136 -154.2065648985 0.181E-03 0.2649697694 0.0089820569 3072.4903
137 -154.2065976584 0.183E-03 0.2651241689 0.0089890013 3077.5909
138 -154.2066024182 0.181E-03 0.2651163101 0.0089909097 3085.8697
142 -154.2066311835 0.185E-03 0.2653042837 0.0089956528 3100.8979
143 -154.2066345611 0.184E-03 0.2653269727 0.0089962082 3125.5493
145 -154.2066505205 0.182E-03 0.2653833171 0.0090002174 3133.0036
147 -154.2066206296 0.181E-03 0.2652058075 0.0089950072 3142.7010
149 -154.2066295733 0.179E-03 0.2652607882 0.0089965321 3151.3850
151 -154.2066186247 0.177E-03 0.2651726314 0.0089952702 3184.0490
156 -154.2066220765 0.173E-03 0.2651933078 0.0089958806 3231.7746
159 -154.2066242822 0.171E-03 0.2652022143 0.0089963593 3233.4866
160 -154.2066248622 0.170E-03 0.2652054433 0.0089963641 3237.6717
165 -154.2065525568 0.158E-03 0.2648926306 0.0089798658 3240.8968
167 -154.2065489418 0.157E-03 0.2648728006 0.0089792530 3244.1470
168 -154.2065654515 0.157E-03 0.2649830636 0.0089818287 3265.4976
169 -154.2065754519 0.157E-03 0.2650203777 0.0089841891 3274.6086
170 -154.2065784089 0.156E-03 0.2650454473 0.0089843887 3307.3437
171 -154.2065717564 0.155E-03 0.2650130509 0.0089829607 3326.1397
172 -154.2065710816 0.154E-03 0.2650146353 0.0089823313 3331.9506
176 -154.2065794516 0.153E-03 0.2650286000 0.0089846854 3362.2966
181 -154.2065863753 0.151E-03 0.2650993091 0.0089850936 3375.7422
188 -154.2066174987 0.146E-03 0.2653314079 0.0089897641 3402.9457
191 -154.2066536466 0.146E-03 0.2655466407 0.0089959457 3413.8698
195 -154.2066578110 0.143E-03 0.2655822775 0.0089963174 3421.3420
197 -154.2066537671 0.142E-03 0.2655310965 0.0089965048 3446.1263
201 -154.2066265312 0.140E-03 0.2653690389 0.0089916679 3449.0180
203 -154.2066489820 0.140E-03 0.2654763763 0.0089963604 3458.4752
210 -154.2066717442 0.138E-03 0.2656013762 0.0090006757 3467.2967
214 -154.2066835315 0.136E-03 0.2656709476 0.0090026045 3484.5723
217 -154.2067022736 0.136E-03 0.2657883281 0.0090056889 3488.9424
218 -154.2066966016 0.136E-03 0.2657533002 0.0090047642 3498.6172
220 -154.2067144016 0.139E-03 0.2658795520 0.0090073711 3513.9526
221 -154.2067099576 0.138E-03 0.2658442107 0.0090068416 3521.9471
224 -154.2067390981 0.137E-03 0.2660300492 0.0090116991 3528.9014
228 -154.2067509003 0.136E-03 0.2660833274 0.0090141260 3534.0767
229 -154.2067352070 0.136E-03 0.2659840346 0.0090115472 3550.7949
230 -154.2067378253 0.135E-03 0.2659960868 0.0090121925 3557.5879
232 -154.2067397542 0.134E-03 0.2660163341 0.0090122741 3571.2858
235 -154.2067378926 0.133E-03 0.2659788057 0.0090127531 3595.6502
244 -154.2067459329 0.129E-03 0.2660321094 0.0090139985 3631.9996
257 -154.2067512608 0.124E-03 0.2660993521 0.0090138709 3633.3852
258 -154.2067013704 0.120E-03 0.2658747839 0.0090027552 3662.3580
267 -154.2067231601 0.118E-03 0.2660060092 0.0090065399 3689.7236
270 -154.2067225078 0.117E-03 0.2660205048 0.0090058415 3699.6951
272 -154.2067242662 0.116E-03 0.2660142145 0.0090065706 3703.7645
275 -154.2066995642 0.116E-03 0.2658750611 0.0090020438 3722.7071
281 -154.2066933260 0.115E-03 0.2658143398 0.0090016800 3730.5945
287 -154.2067041320 0.114E-03 0.2658783447 0.0090034998 3741.3941
293 -154.2067150877 0.111E-03 0.2659311406 0.0090057137 3753.2352
297 -154.2066789499 0.111E-03 0.2657322202 0.0089990679 3763.6851
298 -154.2067017206 0.113E-03 0.2658566436 0.0090032956 3790.1769
307 -154.2067035689 0.110E-03 0.2658641044 0.0090037374 3820.0077
310 -154.2066689552 0.110E-03 0.2656905950 0.0089966856 3821.4950
317 -154.2066661403 0.108E-03 0.2656985311 0.0089954385 3826.2856
320 -154.2066628788 0.108E-03 0.2656753530 0.0089950082 3837.3969
322 -154.2066492501 0.108E-03 0.2656050153 0.0089923245 3846.3545
325 -154.2066351533 0.107E-03 0.2655157129 0.0089899813 3856.0829
331 -154.2066452408 0.105E-03 0.2655781242 0.0089918074 3862.7710
339 -154.2066235984 0.104E-03 0.2654532796 0.0089879471 3873.6850
342 -154.2066348673 0.103E-03 0.2655159277 0.0089900153 3889.3508
347 -154.2066425326 0.102E-03 0.2655406667 0.0089919914 3899.4773
350 -154.2066439692 0.102E-03 0.2655456170 0.0089923651 3902.1242
352 -154.2066265797 0.102E-03 0.2654581461 0.0089889473 3922.8970
359 -154.2066143878 0.101E-03 0.2653806799 0.0089869972 3952.5603
371 -154.2066288164 0.990E-04 0.2654658497 0.0089894613 3969.6250
379 -154.2066358838 0.993E-04 0.2655012645 0.0089907643 3981.3570
386 -154.2066556712 0.987E-04 0.2656130229 0.0089944179 3991.4221
389 -154.2066509970 0.982E-04 0.2655870170 0.0089935441 3994.8251
394 -154.2066511011 0.977E-04 0.2655886671 0.0089935635 4003.4166
398 -154.2066452849 0.969E-04 0.2655460389 0.0089927716 4004.6420
402 -154.2066515723 0.956E-04 0.2655351026 0.0089951198 4025.5766
411 -154.2066284323 0.947E-04 0.2653907174 0.0089913417 4047.0278
412 -154.2066231774 0.946E-04 0.2653597381 0.0089903984 4069.5665
423 -154.2066330951 0.938E-04 0.2654009029 0.0089926375 4074.1797
440 -154.2066297934 0.912E-04 0.2653761938 0.0089922378 4086.9319
446 -154.2066426409 0.909E-04 0.2654463711 0.0089947485 4089.1823
454 -154.2066291373 0.902E-04 0.2653734584 0.0089921786 4095.3426
457 -154.2066399505 0.902E-04 0.2654420824 0.0089939583 4097.8862
463 -154.2066553832 0.883E-04 0.2654728774 0.0089984748 4110.4619
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.353653 GB ] [ VIRT MEM : 28.830318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37482.722961 s ] [ CPU TIME: 2553461.529623 s ] <<<<< ..
* Number of generators 13352202
.. >>>>> [ RES MEM : 18.353653 GB ] [ VIRT MEM : 28.830318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37482.751854 s ] [ CPU TIME: 2553461.558397 s ] <<<<< ..
* Number of selectors 13352202
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 13690827
* Number of fragmented tasks 8410
* Number of threads for PT2 72
* Memory (Gb) 14.34954691134393
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1511539181 0.104E-02 0.2647930982 0.0090277540 734.1231
4 -154.1510373113 0.671E-03 0.2641477834 0.0090044400 876.4215
5 -154.1509272894 0.531E-03 0.2640513714 0.0089741680 991.4975
6 -154.1509194924 0.428E-03 0.2642746054 0.0089648033 1128.5190
7 -154.1512696669 0.512E-03 0.2662593162 0.0090297918 1216.4488
8 -154.1513548087 0.416E-03 0.2668925365 0.0090382369 1345.2655
9 -154.1515091792 0.398E-03 0.2677605825 0.0090653246 1475.0115
11 -154.1516812159 0.337E-03 0.2686539727 0.0090957985 1479.8546
12 -154.1519034140 0.382E-03 0.2700014971 0.0091343166 1538.4471
13 -154.1517667548 0.377E-03 0.2692808857 0.0091065862 1584.7390
14 -154.1520887585 0.415E-03 0.2709382836 0.0091685114 1656.3463
15 -154.1520881255 0.385E-03 0.2708918923 0.0091698331 1750.7966
18 -154.1521086177 0.313E-03 0.2707866045 0.0091821192 1798.9724
19 -154.1518998586 0.364E-03 0.2694981547 0.0091460221 1881.2128
20 -154.1518061895 0.360E-03 0.2688751240 0.0091326721 1969.4081
21 -154.1516960073 0.360E-03 0.2680212637 0.0091210365 1985.0038
22 -154.1515661879 0.367E-03 0.2671719059 0.0091025535 2026.3110
23 -154.1514904031 0.361E-03 0.2668497238 0.0090830293 2036.3972
24 -154.1515737876 0.355E-03 0.2671692318 0.0091020497 2086.5259
25 -154.1515521155 0.341E-03 0.2668547522 0.0091046432 2118.9223
26 -154.1514644167 0.342E-03 0.2663223174 0.0090903344 2151.2683
27 -154.1514302466 0.331E-03 0.2661055375 0.0090848910 2243.6471
28 -154.1514968487 0.326E-03 0.2664570199 0.0090972054 2291.8969
29 -154.1514583886 0.317E-03 0.2662970269 0.0090886731 2406.8487
30 -154.1516018252 0.338E-03 0.2671284659 0.0091139146 2477.8403
32 -154.1516514660 0.301E-03 0.2675074187 0.0091203783 2550.4789
33 -154.1515762913 0.302E-03 0.2670726694 0.0091066006 2558.3847
34 -154.1515229102 0.298E-03 0.2667306030 0.0090979030 2661.8425
35 -154.1515702129 0.284E-03 0.2669704544 0.0091073252 2677.2107
36 -154.1515333780 0.278E-03 0.2668349875 0.0090983911 2708.7292
37 -154.1514807806 0.281E-03 0.2664453584 0.0090911930 2714.7272
38 -154.1516099452 0.303E-03 0.2670997186 0.0091170140 2718.7570
39 -154.1515862653 0.294E-03 0.2669372584 0.0091131915 2745.1937
40 -154.1516120672 0.288E-03 0.2670773349 0.0091179246 2780.8117
41 -154.1516061402 0.281E-03 0.2670948400 0.0091154787 2858.5205
42 -154.1517431254 0.293E-03 0.2678646095 0.0091406227 2917.1607
43 -154.1517868240 0.290E-03 0.2681226627 0.0091493376 3010.0673
47 -154.1519047908 0.280E-03 0.2687480795 0.0091722897 3042.2304
48 -154.1518682685 0.273E-03 0.2685451164 0.0091655455 3049.0760
49 -154.1518848528 0.267E-03 0.2687976504 0.0091642255 3068.5026
50 -154.1518507254 0.264E-03 0.2686279913 0.0091572035 3143.2863
51 -154.1518569310 0.254E-03 0.2687604477 0.0091543668 3165.5222
52 -154.1519128934 0.255E-03 0.2690219986 0.0091663482 3167.2395
53 -154.1518557614 0.254E-03 0.2686733421 0.0091569806 3187.6532
54 -154.1518903259 0.252E-03 0.2689517094 0.0091605864 3206.6004
56 -154.1518474033 0.245E-03 0.2685887633 0.0091567513 3215.2017
58 -154.1518290391 0.243E-03 0.2684616392 0.0091535239 3266.1361
61 -154.1517989095 0.233E-03 0.2683094812 0.0091476752 3316.3075
62 -154.1517902314 0.230E-03 0.2682179173 0.0091470753 3317.4200
64 -154.1517829620 0.222E-03 0.2680845237 0.0091495493 3350.4353
65 -154.1517736582 0.219E-03 0.2679806934 0.0091495306 3368.8216
68 -154.1517858450 0.213E-03 0.2681803354 0.0091479384 3374.4473
69 -154.1517593777 0.211E-03 0.2680612349 0.0091420672 3420.4195
71 -154.1517875927 0.209E-03 0.2682841423 0.0091450924 3425.9668
73 -154.1518019271 0.211E-03 0.2683807149 0.0091470424 3475.2693
74 -154.1518267752 0.210E-03 0.2684999966 0.0091522367 3509.6005
76 -154.1518442287 0.205E-03 0.2685986626 0.0091556275 3513.0935
77 -154.1518458663 0.201E-03 0.2685881400 0.0091565522 3564.3543
78 -154.1518739377 0.200E-03 0.2687287600 0.0091621787 3582.1123
84 -154.1518682925 0.189E-03 0.2687769646 0.0091599087 3594.8795
86 -154.1518405394 0.185E-03 0.2686389949 0.0091545716 3607.5487
87 -154.1518781903 0.186E-03 0.2688672497 0.0091610444 3621.5310
89 -154.1519004161 0.184E-03 0.2689958132 0.0091650078 3652.5998
92 -154.1519430330 0.183E-03 0.2692956371 0.0091711231 3663.4977
93 -154.1519356612 0.183E-03 0.2692618861 0.0091692345 3695.6848
95 -154.1519563479 0.180E-03 0.2694193968 0.0091720295 3725.8025
97 -154.1519649361 0.176E-03 0.2694165596 0.0091752020 3749.9771
100 -154.1519625488 0.173E-03 0.2694758252 0.0091723753 3754.1832
101 -154.1519496212 0.172E-03 0.2693849226 0.0091704038 3761.7464
103 -154.1519566339 0.168E-03 0.2694610829 0.0091707049 3779.3406
104 -154.1519679873 0.165E-03 0.2694969681 0.0091735471 3790.3838
105 -154.1519495548 0.165E-03 0.2693972076 0.0091699865 3822.3094
109 -154.1519951177 0.165E-03 0.2696631360 0.0091775599 3837.8877
110 -154.1520094223 0.164E-03 0.2697701827 0.0091795201 3845.6072
111 -154.1520175558 0.163E-03 0.2698093303 0.0091810474 3856.9741
112 -154.1520224728 0.162E-03 0.2698293209 0.0091820533 3869.0806
114 -154.1520638363 0.162E-03 0.2701467228 0.0091873257 3918.3909
117 -154.1520421194 0.164E-03 0.2698998442 0.0091874200 3924.5970
122 -154.1520572808 0.158E-03 0.2699939429 0.0091900190 3932.2464
123 -154.1520501991 0.157E-03 0.2699130952 0.0091898032 3965.5483
124 -154.1520531242 0.156E-03 0.2699247918 0.0091904682 3991.5005
125 -154.1520442654 0.155E-03 0.2698751888 0.0091888297 4005.4347
126 -154.1520469937 0.154E-03 0.2698858926 0.0091893824 4054.2425
131 -154.1520558164 0.150E-03 0.2699535945 0.0091904192 4065.0692
134 -154.1520225541 0.148E-03 0.2697479553 0.0091847179 4097.1182
136 -154.1520394682 0.146E-03 0.2698560838 0.0091875797 4104.7572
137 -154.1520468604 0.145E-03 0.2699188291 0.0091883680 4114.6112
138 -154.1520559397 0.145E-03 0.2699614577 0.0091902174 4127.7174
139 -154.1520566741 0.144E-03 0.2699725704 0.0091901351 4136.4497
141 -154.1520774421 0.142E-03 0.2701192657 0.0091932224 4157.3512
142 -154.1520584546 0.142E-03 0.2700134168 0.0091896818 4159.0308
144 -154.1520336460 0.141E-03 0.2698905917 0.0091847357 4189.0197
145 -154.1520333124 0.140E-03 0.2698802591 0.0091848781 4199.8122
146 -154.1520699175 0.144E-03 0.2700720948 0.0091919713 4224.3623
148 -154.1520856913 0.144E-03 0.2701150086 0.0091961084 4228.0970
149 -154.1520826918 0.143E-03 0.2701183046 0.0091949990 4235.4902
152 -154.1520618378 0.141E-03 0.2699923708 0.0091914900 4248.8081
153 -154.1520759162 0.141E-03 0.2700651398 0.0091940901 4305.9200
156 -154.1520988176 0.137E-03 0.2701895953 0.0091985133 4317.5886
158 -154.1521060711 0.135E-03 0.2702325740 0.0091997502 4348.5885
163 -154.1520899113 0.135E-03 0.2701002080 0.0091978486 4410.7765
169 -154.1520973825 0.132E-03 0.2701917833 0.0091975200 4424.7063
170 -154.1521005876 0.131E-03 0.2702104790 0.0091980824 4435.9254
171 -154.1521015286 0.130E-03 0.2701850538 0.0091992433 4477.9731
175 -154.1520650756 0.130E-03 0.2699504789 0.0091933836 4508.9576
181 -154.1520934499 0.130E-03 0.2701201715 0.0091982376 4525.8855
182 -154.1520896744 0.129E-03 0.2701265803 0.0091966840 4556.3891
186 -154.1520798784 0.128E-03 0.2700786784 0.0091946671 4575.4463
190 -154.1520599221 0.126E-03 0.2699517027 0.0091914600 4592.0001
191 -154.1520503366 0.124E-03 0.2699281443 0.0091888796 4605.7784
193 -154.1520354315 0.124E-03 0.2698438573 0.0091861580 4618.2903
194 -154.1520485418 0.124E-03 0.2699132290 0.0091886362 4626.5763
195 -154.1520601968 0.124E-03 0.2699624529 0.0091912364 4633.8415
197 -154.1520699700 0.123E-03 0.2699898420 0.0091938487 4642.5483
198 -154.1520638550 0.122E-03 0.2699600658 0.0091926072 4670.8842
203 -154.1520508503 0.122E-03 0.2698627016 0.0091907881 4681.1676
207 -154.1520587810 0.119E-03 0.2698861324 0.0091932283 4728.4979
213 -154.1520936208 0.119E-03 0.2700742999 0.0091998645 4731.7206
218 -154.1520864157 0.117E-03 0.2700140490 0.0091989406 4780.5074
224 -154.1520836068 0.114E-03 0.2699607484 0.0091994328 4799.5861
226 -154.1520663057 0.114E-03 0.2698462900 0.0091966899 4818.3082
228 -154.1520592204 0.113E-03 0.2698142350 0.0091951775 4821.0488
229 -154.1520478490 0.113E-03 0.2697452254 0.0091932617 4823.3224
230 -154.1520939089 0.118E-03 0.2700258108 0.0092010574 4842.5986
232 -154.1520901764 0.118E-03 0.2699865755 0.0092008664 4866.5417
235 -154.1520853835 0.117E-03 0.2699726283 0.0091995466 4893.7179
241 -154.1521245163 0.116E-03 0.2702165091 0.0092058045 4898.3130
244 -154.1521218703 0.115E-03 0.2701942618 0.0092055621 4923.1233
250 -154.1521083630 0.112E-03 0.2700706671 0.0092043683 4946.8670
253 -154.1520969372 0.111E-03 0.2699864235 0.0092028289 4953.2497
254 -154.1520912367 0.111E-03 0.2699432920 0.0092020537 4955.1354
255 -154.1520913532 0.111E-03 0.2699434374 0.0092021331 4962.3686
256 -154.1520847085 0.110E-03 0.2699049235 0.0092009183 4969.0278
258 -154.1520903543 0.110E-03 0.2699362934 0.0092020935 5031.1208
263 -154.1520790427 0.107E-03 0.2698699675 0.0092001384 5044.8686
266 -154.1520834224 0.106E-03 0.2698715363 0.0092016969 5051.6996
270 -154.1520845096 0.105E-03 0.2698960155 0.0092013931 5081.9595
271 -154.1520803577 0.105E-03 0.2698803621 0.0092004022 5091.1619
276 -154.1520418955 0.104E-03 0.2696360722 0.0091942149 5116.9250
281 -154.1520323035 0.102E-03 0.2696076072 0.0091916919 5143.7454
287 -154.1520206203 0.101E-03 0.2695358919 0.0091897269 5176.8891
296 -154.1520379571 0.988E-04 0.2696454916 0.0091927960 5182.0689
297 -154.1520316334 0.987E-04 0.2696124574 0.0091915888 5201.8576
299 -154.1520279731 0.981E-04 0.2696042079 0.0091906110 5214.8238
305 -154.1520443337 0.968E-04 0.2697142984 0.0091930602 5223.3339
306 -154.1520506056 0.962E-04 0.2697459027 0.0091943312 5260.7532
311 -154.1520501758 0.954E-04 0.2697477276 0.0091942801 5276.9969
317 -154.1520412613 0.940E-04 0.2696881956 0.0091929360 5280.3407
320 -154.1520443453 0.938E-04 0.2697021718 0.0091935789 5282.4466
========== ================= =========== =============== =============== =================
n_d = 30251638
Using pt2-matching weight in selection
# PT2 weight 1.026684 0.9740098
# Total weight 1.026684 1.878911
.. >>>>> [ RES MEM : 17.247421 GB ] [ VIRT MEM : 25.690338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42832.862901 s ] [ CPU TIME: 2909727.839190 s ] <<<<< ..
* Number of generators 20727576
.. >>>>> [ RES MEM : 17.247421 GB ] [ VIRT MEM : 25.690338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42832.906009 s ] [ CPU TIME: 2909727.882138 s ] <<<<< ..
* Number of selectors 20727576
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.9196317 1.087392
# Total weight 0.9196317 2.097630
* Correlation ratio 0.9156010851945743
Summary at N_det = 21391139
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15896206 -154.10346526
# Excit. (au) 0.00000000 0.05549680
# Excit. (eV) 0.00000000 1.51014542
# PT2 -0.04768863 0.00008808 -0.04858223 0.00009351
# rPT2 -0.04726336 0.00008729 -0.04813964 0.00009266
#
# E+PT2 -154.20665068 0.00008808 -154.15204749 0.00009351
# E+rPT2 -154.20622542 0.00008729 -154.15160490 0.00009266
# Excit. (au) 0.00000000 0.00012456 0.05460319 0.00012846
# Excit. (eV) 0.00000000 0.00338938 1.48582910 0.00349561
# ============ ============================= =============================
N_det = 21391139
N_states = 2
N_sop = 541461
* State 1
< S^2 > = 1.089317925209202E-010
E = -154.158962058058
Variance = 0.265441304103579
PT norm = 9.485660024150956E-002
PT2 = -4.768862661303300E-002
rPT2 = -4.726336153862692E-002
E+PT2 = -154.206650684671 +/- 8.807543200190921E-005
E+rPT2 = -154.206225419596 +/- 8.729001611129089E-005
* State 2
< S^2 > = 1.99999998922334
E = -154.103465258726
Variance = 0.269725539433104
PT norm = 9.588555996068822E-002
PT2 = -4.858223454992504E-002
rPT2 = -4.813963677451882E-002
E+PT2 = -154.152047493275 +/- 9.351480080856574E-005
E+rPT2 = -154.151604895500 +/- 9.266285475896825E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.549679933210427E-002 1.51014541894897
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.460319139521223E-002 1.48582909893638
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.462052409620810E-002 1.48630074593804
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.096443987950
Vee = 148.870754601296
Vecp = 0.000000000000000E+000
T = 154.228155548556
State 2
---------
Vnn = 98.8385717800406
Ven = -555.863340657058
Vee = 148.682501312402
Vecp = 0.000000000000000E+000
T = 154.238802305890
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0517 -154.21353595
-0.0560 -154.21246423
-0.0633 -154.21190610
-0.0708 -154.21293823
-0.0800 -154.21357058
-0.0956 -154.21442225
-0.1285 -154.21381254
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0526 -154.16182585 0.05171009 1.40710389
-0.0564 -154.15922460 0.05323963 1.44872473
-0.0610 -154.15750804 0.05439806 1.48024725
-0.0663 -154.15796155 0.05497668 1.49599226
-0.0743 -154.15783191 0.05573867 1.51672705
-0.0905 -154.15896836 0.05545390 1.50897796
-0.1276 -154.15852120 0.05529134 1.50455454
=========== =================== =================== ===================
* Number of unique beta determinants 2256391
* Number of unique alpha determinants 2256391
.. >>>>> [ RES MEM : 28.881428 GB ] [ VIRT MEM : 41.781837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52353.451270 s ] [ CPU TIME: 3568021.854412 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 51431252
* Number of threads for diagonalization 72
* Memory(Gb) 74.87415230274200
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1010255148 0.034911 0.325E-01 -153.5264268937 1.306350 0.240E+04
2 -154.1587490042 0.003678 0.249E-02 -153.8687013632 1.816982 0.262E+00
3 -154.1645412222 0.000683 0.361E-03 -154.0705028588 1.914878 0.178E-01
4 -154.1653504181 0.000141 0.761E-04 -154.1053007835 1.985392 0.168E-02
5 -154.1654896790 0.000035 0.128E-04 -154.1104129726 1.999024 0.413E-03
6 -154.1655185274 0.000008 0.272E-05 -154.1114513770 1.999858 0.975E-04
7 -154.1655248677 0.000002 0.609E-06 -154.1117267679 1.999978 0.280E-04
8 -154.1655263407 0.000001 0.126E-06 -154.1118038592 1.999996 0.785E-05
9 -154.1655266659 0.000000 0.299E-07 -154.1118238314 1.999999 0.184E-05
10 -154.1655267416 0.000000 0.714E-08 -154.1118285987 2.000000 0.409E-06
11 -154.1655267594 0.000000 0.173E-08 -154.1118296705 2.000000 0.944E-07
12 -154.1655267637 0.000000 0.431E-09 -154.1118299060 2.000000 0.189E-07
13 -154.1655267648 0.000000 0.108E-09 -154.1118299571 2.000000 0.441E-08
14 -154.1655267651 0.000000 0.272E-10 -154.1118299684 2.000000 0.109E-08
1 -154.1655267651 0.000000 0.272E-10 -154.1118299684 2.000000 0.109E-08
2 -154.1655267652 0.000000 0.113E-10 -154.1118299705 2.000000 0.381E-09
3 -154.1655267652 0.000000 0.400E-11 -154.1118299715 2.000000 0.100E-09
4 -154.1655267652 0.000000 0.146E-11 -154.1118299718 2.000000 0.282E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 87.902279 GB ] [ VIRT MEM : 103.406853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221488.857780 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 28.507469 GB ] [ VIRT MEM : 41.375584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221494.943720 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1655267652090
* S^2 of state 1 0.2438934845184924E-10
* Energy of state 2 -154.1118299718299
* S^2 of state 2 2.000000059574880
* Saved determinants 51431252
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9196317 1.087392
# Total weight 0.9196317 2.099783
.. >>>>> [ RES MEM : 27.651810 GB ] [ VIRT MEM : 36.537292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222255.964274 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 49997222
.. >>>>> [ RES MEM : 27.651810 GB ] [ VIRT MEM : 36.537292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222256.072524 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 49997222
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1655267652090
* PT2 Energy denominator -154.1118299718299
.. >>>>> [ RES MEM : 44.865143 GB ] [ VIRT MEM : 54.361347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222306.648617 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 15095497
.. >>>>> [ RES MEM : 44.865143 GB ] [ VIRT MEM : 54.361347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222306.680071 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 15095497
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 15310910
* Number of fragmented tasks 5296
* Number of threads for PT2 72
* Memory (Gb) 20.76620658185333
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2076880202 0.612E-03 0.2399175561 0.0077812072 1403.4974
4 -154.2078273464 0.549E-03 0.2416735597 0.0077857783 1637.2615
5 -154.2070525470 0.919E-03 0.2369540183 0.0076570333 1930.9488
6 -154.2073449068 0.794E-03 0.2385191277 0.0077086801 2140.7858
7 -154.2074845478 0.671E-03 0.2394656619 0.0077326498 2281.5333
8 -154.2078771871 0.722E-03 0.2414215910 0.0078134876 2577.6138
9 -154.2076282158 0.677E-03 0.2397924505 0.0077727483 2795.5401
10 -154.2075301244 0.600E-03 0.2388354363 0.0077666415 2799.8569
12 -154.2076737719 0.553E-03 0.2388992255 0.0078160080 2953.5892
14 -154.2075405942 0.474E-03 0.2386564015 0.0077742416 3117.4746
15 -154.2075782984 0.439E-03 0.2389818291 0.0077773102 3239.8558
18 -154.2072652318 0.500E-03 0.2368808566 0.0077278533 3264.3390
19 -154.2074530975 0.536E-03 0.2380900580 0.0077574518 3381.9658
20 -154.2076533849 0.547E-03 0.2392427033 0.0077920277 3491.7003
22 -154.2077861406 0.505E-03 0.2397684173 0.0078217902 3568.7632
24 -154.2076119112 0.495E-03 0.2387028768 0.0077931546 3598.6479
25 -154.2075607485 0.477E-03 0.2382309773 0.0077890584 3702.2986
27 -154.2075293506 0.446E-03 0.2380208879 0.0077828412 3833.7645
28 -154.2075769642 0.425E-03 0.2382270515 0.0077935439 3886.7048
29 -154.2075187397 0.415E-03 0.2379690895 0.0077799828 4010.4611
30 -154.2075360527 0.399E-03 0.2381922712 0.0077790580 4060.2018
31 -154.2074802343 0.387E-03 0.2379966446 0.0077644420 4119.8936
32 -154.2074897146 0.371E-03 0.2381355201 0.0077644830 4128.3558
33 -154.2075170228 0.360E-03 0.2382279082 0.0077716908 4221.1739
34 -154.2073999363 0.369E-03 0.2375653818 0.0077505341 4284.4347
35 -154.2073220666 0.376E-03 0.2371463997 0.0077352831 4353.8902
38 -154.2074682833 0.366E-03 0.2378903321 0.0077641609 4380.3479
39 -154.2074730512 0.357E-03 0.2379539018 0.0077631068 4385.4035
40 -154.2074204320 0.352E-03 0.2376230431 0.0077537153 4393.9538
41 -154.2074682071 0.344E-03 0.2379119606 0.0077613480 4504.8632
43 -154.2075396085 0.334E-03 0.2382368019 0.0077770716 4559.5216
44 -154.2075691914 0.328E-03 0.2384240160 0.0077815632 4563.6834
45 -154.2076369479 0.333E-03 0.2388673627 0.0077916478 4573.1741
46 -154.2075427799 0.339E-03 0.2383658562 0.0077731525 4593.3184
47 -154.2074974176 0.335E-03 0.2380725972 0.0077660991 4676.8002
48 -154.2076064634 0.341E-03 0.2387861994 0.0077826341 4680.5532
50 -154.2075976925 0.336E-03 0.2387441146 0.0077799742 4714.0397
51 -154.2076007375 0.329E-03 0.2387200194 0.0077817874 4718.2330
52 -154.2075577180 0.319E-03 0.2384177644 0.0077763491 4735.1926
53 -154.2075395744 0.313E-03 0.2383138019 0.0077731933 4753.2195
54 -154.2075219911 0.308E-03 0.2382261035 0.0077694265 4790.4356
55 -154.2075692059 0.302E-03 0.2385736980 0.0077755403 4801.0405
58 -154.2075142526 0.293E-03 0.2382433892 0.0077653834 4846.3793
60 -154.2075326813 0.284E-03 0.2383973624 0.0077673871 4859.3379
61 -154.2074937646 0.275E-03 0.2382101519 0.0077597014 4908.7316
63 -154.2074718135 0.270E-03 0.2380541765 0.0077562986 4946.2956
68 -154.2073649347 0.260E-03 0.2374085729 0.0077392109 4999.5301
71 -154.2074106444 0.252E-03 0.2376349125 0.0077488897 5032.9113
74 -154.2073096754 0.259E-03 0.2370769535 0.0077298921 5073.3224
75 -154.2073203793 0.254E-03 0.2371007648 0.0077328047 5086.4647
78 -154.2072752171 0.249E-03 0.2367784003 0.0077261033 5131.1305
80 -154.2073434794 0.247E-03 0.2371307011 0.0077395074 5182.0194
82 -154.2073753294 0.241E-03 0.2372916770 0.0077457874 5194.4821
83 -154.2073586355 0.239E-03 0.2372058082 0.0077426160 5213.8545
84 -154.2073934465 0.238E-03 0.2374245527 0.0077484440 5237.9029
85 -154.2073631501 0.238E-03 0.2372057841 0.0077443455 5267.4676
86 -154.2073467749 0.235E-03 0.2371171642 0.0077412325 5291.4978
88 -154.2074115810 0.233E-03 0.2375109411 0.0077520587 5292.6527
89 -154.2073754970 0.233E-03 0.2373195754 0.0077451873 5373.8549
93 -154.2073231982 0.225E-03 0.2370055483 0.0077365457 5456.5491
98 -154.2073032091 0.213E-03 0.2368431068 0.0077347290 5486.0457
104 -154.2073603280 0.208E-03 0.2372630489 0.0077425983 5518.8724
105 -154.2073358897 0.207E-03 0.2371397679 0.0077376746 5536.7325
107 -154.2073025420 0.202E-03 0.2369945070 0.0077305284 5560.8806
109 -154.2072838035 0.199E-03 0.2368945787 0.0077270247 5567.9428
110 -154.2072859540 0.197E-03 0.2369114178 0.0077272976 5581.2178
111 -154.2072849307 0.194E-03 0.2369326877 0.0077262661 5588.8392
112 -154.2072575970 0.194E-03 0.2367589124 0.0077217740 5590.2632
113 -154.2072411171 0.193E-03 0.2366731792 0.0077184787 5610.1017
114 -154.2072202292 0.192E-03 0.2365317482 0.0077151996 5620.9441
115 -154.2072105801 0.191E-03 0.2364656565 0.0077139172 5631.3365
118 -154.2071625667 0.188E-03 0.2362362835 0.0077040844 5689.9197
122 -154.2071318843 0.185E-03 0.2360888319 0.0076976189 5697.2312
123 -154.2071557012 0.185E-03 0.2362469338 0.0077011174 5753.1757
124 -154.2071478728 0.183E-03 0.2362039671 0.0076997629 5759.2046
125 -154.2071546833 0.182E-03 0.2362667688 0.0077001905 5837.4535
128 -154.2071664112 0.178E-03 0.2363387957 0.0077022957 5850.1809
131 -154.2071472332 0.175E-03 0.2362280348 0.0076990067 5901.6146
134 -154.2071524804 0.172E-03 0.2362518751 0.0077003976 5924.6261
137 -154.2071588747 0.169E-03 0.2363135373 0.0077012334 5935.2161
138 -154.2071391707 0.169E-03 0.2361908107 0.0076978252 5988.2244
143 -154.2071263309 0.166E-03 0.2360829922 0.0076965130 5995.5788
144 -154.2071440957 0.166E-03 0.2361799070 0.0076998312 6041.8220
147 -154.2071200096 0.164E-03 0.2360922977 0.0076940844 6048.7877
148 -154.2071258171 0.163E-03 0.2361121424 0.0076955704 6053.8889
149 -154.2071113889 0.162E-03 0.2360645923 0.0076916639 6055.6068
150 -154.2071052380 0.161E-03 0.2360302953 0.0076905930 6066.3161
151 -154.2070883318 0.161E-03 0.2359313563 0.0076875372 6103.3747
152 -154.2070719141 0.161E-03 0.2358684017 0.0076838042 6110.4488
153 -154.2070650444 0.160E-03 0.2358069079 0.0076832297 6143.4644
154 -154.2070551144 0.159E-03 0.2357495761 0.0076814353 6189.9774
157 -154.2070652888 0.159E-03 0.2357962628 0.0076835515 6195.2431
159 -154.2070888402 0.158E-03 0.2359294703 0.0076878149 6216.7101
160 -154.2070959328 0.157E-03 0.2359709029 0.0076890854 6234.1372
161 -154.2070926378 0.156E-03 0.2359396964 0.0076888812 6251.1923
162 -154.2070937888 0.155E-03 0.2359430127 0.0076893039 6258.6252
163 -154.2070989974 0.154E-03 0.2359820888 0.0076900261 6285.4788
168 -154.2071257454 0.152E-03 0.2361812642 0.0076937807 6309.6245
170 -154.2071781658 0.156E-03 0.2364572118 0.0077038985 6354.7969
172 -154.2071870605 0.155E-03 0.2365061238 0.0077055429 6370.3505
173 -154.2071859638 0.154E-03 0.2365160217 0.0077048681 6375.1974
174 -154.2071610427 0.155E-03 0.2363737215 0.0077004564 6390.3761
175 -154.2071651959 0.154E-03 0.2363913614 0.0077014836 6446.8059
181 -154.2071373860 0.152E-03 0.2362251562 0.0076965366 6478.6921
182 -154.2071254262 0.152E-03 0.2361692781 0.0076940294 6510.4865
188 -154.2071235793 0.149E-03 0.2361542580 0.0076938465 6513.4725
189 -154.2071097767 0.148E-03 0.2360872392 0.0076910348 6547.0701
190 -154.2071102442 0.148E-03 0.2360955009 0.0076909033 6557.6125
193 -154.2071267345 0.146E-03 0.2362088417 0.0076931824 6582.0152
194 -154.2071275771 0.145E-03 0.2362190101 0.0076930796 6593.4905
197 -154.2071469599 0.144E-03 0.2363058950 0.0076971853 6613.1603
198 -154.2071347544 0.143E-03 0.2362423006 0.0076948163 6653.4993
205 -154.2071055713 0.142E-03 0.2360771949 0.0076894397 6655.2833
207 -154.2071032457 0.140E-03 0.2360817810 0.0076885710 6705.6121
215 -154.2071040890 0.138E-03 0.2360959157 0.0076884775 6730.3025
216 -154.2071163951 0.138E-03 0.2361691836 0.0076906334 6731.5103
217 -154.2071183878 0.137E-03 0.2361655855 0.0076914099 6768.7175
218 -154.2071267326 0.137E-03 0.2362130251 0.0076930148 6781.7931
221 -154.2071007744 0.133E-03 0.2361050784 0.0076868468 6794.7852
223 -154.2070959279 0.132E-03 0.2360543606 0.0076867773 6797.0065
224 -154.2070930824 0.132E-03 0.2360427158 0.0076860998 6828.7843
229 -154.2070844410 0.129E-03 0.2359960695 0.0076846177 6873.7072
234 -154.2070868184 0.129E-03 0.2359906260 0.0076857912 6912.0726
242 -154.2070907559 0.126E-03 0.2359902072 0.0076869744 6925.6028
245 -154.2071070062 0.125E-03 0.2361056764 0.0076891838 6968.9332
248 -154.2070950113 0.124E-03 0.2360236008 0.0076873304 6978.4891
251 -154.2071002428 0.122E-03 0.2360635728 0.0076880257 6981.9379
253 -154.2071161510 0.122E-03 0.2361488420 0.0076911157 7018.4805
257 -154.2071102050 0.121E-03 0.2361036506 0.0076906735 7029.8970
260 -154.2071149701 0.121E-03 0.2361255391 0.0076917789 7047.0303
265 -154.2071333391 0.119E-03 0.2362260745 0.0076952445 7048.1910
266 -154.2071459885 0.119E-03 0.2362845728 0.0076979276 7080.0518
267 -154.2071496565 0.119E-03 0.2363082673 0.0076985004 7083.3887
270 -154.2071511122 0.119E-03 0.2363230838 0.0076986113 7101.2519
271 -154.2071364193 0.120E-03 0.2362374897 0.0076959682 7107.6640
272 -154.2071411691 0.119E-03 0.2362635349 0.0076967932 7110.5186
275 -154.2071430132 0.119E-03 0.2362866874 0.0076970592 7127.3154
277 -154.2071589741 0.118E-03 0.2363782690 0.0076998906 7136.0049
279 -154.2071572203 0.117E-03 0.2363662686 0.0076996503 7146.3948
280 -154.2071641562 0.117E-03 0.2364159496 0.0077005862 7161.8042
284 -154.2071641444 0.115E-03 0.2364430837 0.0076998733 7225.4835
293 -154.2071628469 0.115E-03 0.2364146613 0.0077003067 7303.3053
294 -154.2071517329 0.115E-03 0.2363469646 0.0076983835 7322.1690
311 -154.2071801604 0.112E-03 0.2365227832 0.0077031651 7350.2904
312 -154.2071682993 0.112E-03 0.2364575495 0.0077009904 7375.8619
322 -154.2071530742 0.110E-03 0.2363683132 0.0076982023 7376.8912
323 -154.2071503804 0.110E-03 0.2363488879 0.0076978384 7398.6926
325 -154.2071319021 0.109E-03 0.2362699811 0.0076935938 7430.3031
329 -154.2071346660 0.108E-03 0.2362923517 0.0076938484 7438.0124
336 -154.2071538886 0.107E-03 0.2364055576 0.0076971399 7448.8718
342 -154.2071612577 0.106E-03 0.2364759580 0.0076977837 7463.8546
346 -154.2071771188 0.105E-03 0.2365682066 0.0077006372 7533.9579
357 -154.2071801790 0.103E-03 0.2365856403 0.0077011365 7564.7572
367 -154.2071905632 0.102E-03 0.2366430548 0.0077031134 7575.3107
372 -154.2071954021 0.102E-03 0.2366668429 0.0077039976 7601.2815
378 -154.2071916838 0.101E-03 0.2366344137 0.0077037049 7606.0497
379 -154.2071977038 0.101E-03 0.2366687897 0.0077047643 7628.2898
380 -154.2071886033 0.101E-03 0.2366154524 0.0077031764 7630.9419
381 -154.2071857547 0.101E-03 0.2366011171 0.0077026077 7665.4188
386 -154.2071966209 0.100E-03 0.2366725889 0.0077042868 7668.0613
392 -154.2071990619 0.991E-04 0.2366751614 0.0077051026 7682.9778
395 -154.2071866647 0.987E-04 0.2366028023 0.0077029085 7724.1960
405 -154.2071766338 0.970E-04 0.2365194414 0.0077019983 7729.9820
406 -154.2071729445 0.969E-04 0.2365009964 0.0077012299 7740.7861
410 -154.2071668557 0.951E-04 0.2364761239 0.0076998401 7745.9264
411 -154.2071614604 0.950E-04 0.2364444276 0.0076988846 7764.8142
418 -154.2071773464 0.943E-04 0.2365511847 0.0077012595 7782.0179
421 -154.2071667360 0.940E-04 0.2365029019 0.0076990476 7800.3836
427 -154.2071765971 0.934E-04 0.2365538344 0.0077010146 7805.4882
428 -154.2071765153 0.931E-04 0.2365517405 0.0077010325 7815.4451
430 -154.2071787586 0.927E-04 0.2365750120 0.0077011559 7905.9423
452 -154.2071917452 0.896E-04 0.2366578571 0.0077031277 7929.9583
473 -154.2071967169 0.860E-04 0.2367147208 0.0077030582 7972.2605
481 -154.2072032601 0.850E-04 0.2367514521 0.0077042699 8014.3371
487 -154.2071936964 0.846E-04 0.2366941512 0.0077026526 8019.7758
506 -154.2071984206 0.821E-04 0.2367326100 0.0077032695 8029.3598
507 -154.2072000919 0.819E-04 0.2367455226 0.0077035175 8070.4397
518 -154.2072006510 0.821E-04 0.2367556844 0.0077033904 8071.7400
525 -154.2072010912 0.817E-04 0.2367611374 0.0077034762 8073.6973
534 -154.2072065837 0.795E-04 0.2367981084 0.0077043347 8089.2998
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 41.925343 GB ] [ VIRT MEM : 61.673862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230484.433301 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 35008853
.. >>>>> [ RES MEM : 41.925343 GB ] [ VIRT MEM : 61.673862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230484.508654 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 35008853
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 35351610
* Number of fragmented tasks 8599
* Number of threads for PT2 72
* Memory (Gb) 21.75061541538685
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1527229921 0.383E-03 0.2324579072 0.0075726412 1480.0375
4 -154.1531602398 0.566E-03 0.2355137743 0.0076287739 1741.5343
5 -154.1525093172 0.833E-03 0.2323347404 0.0075006533 1999.0713
6 -154.1525655768 0.673E-03 0.2318635344 0.0075313505 2227.2361
7 -154.1529744238 0.707E-03 0.2342700499 0.0076010048 2503.8791
8 -154.1526996840 0.711E-03 0.2326093502 0.0075558454 2772.7652
9 -154.1524613413 0.670E-03 0.2309586036 0.0075217300 2968.6463
11 -154.1525742975 0.564E-03 0.2316207588 0.0075410924 3060.1792
12 -154.1527146894 0.534E-03 0.2322090988 0.0075731240 3253.9718
13 -154.1527339273 0.490E-03 0.2323307453 0.0075752048 3295.8204
14 -154.1528675010 0.468E-03 0.2331841945 0.0075989493 3529.9638
15 -154.1531378031 0.515E-03 0.2345176006 0.0076518669 3675.8450
18 -154.1527175093 0.524E-03 0.2320054607 0.0075808502 3856.8339
19 -154.1526076253 0.508E-03 0.2313981424 0.0075604955 4030.4178
20 -154.1528295727 0.537E-03 0.2327705149 0.0075968556 4268.6337
21 -154.1527366771 0.519E-03 0.2322926859 0.0075796964 4296.1188
22 -154.1527475082 0.495E-03 0.2324283075 0.0075796791 4325.8096
23 -154.1526580164 0.491E-03 0.2321746056 0.0075563145 4427.1605
24 -154.1526546879 0.470E-03 0.2322444804 0.0075527285 4469.1253
26 -154.1527933453 0.441E-03 0.2329524067 0.0075792528 4540.8554
27 -154.1526144610 0.461E-03 0.2318173068 0.0075500137 4721.9906
28 -154.1526615446 0.446E-03 0.2321334943 0.0075563967 4916.3296
29 -154.1526668868 0.430E-03 0.2321786152 0.0075567330 5063.2601
30 -154.1525794050 0.425E-03 0.2316557596 0.0075413830 5172.6948
31 -154.1525996467 0.403E-03 0.2317195528 0.0075463063 5261.1148
32 -154.1525983227 0.390E-03 0.2317108586 0.0075464189 5386.5126
33 -154.1524836820 0.395E-03 0.2310104647 0.0075266584 5445.3302
34 -154.1525366704 0.394E-03 0.2313914266 0.0075344591 5563.2409
35 -154.1525282638 0.383E-03 0.2314141416 0.0075308179 5606.7053
36 -154.1525367646 0.372E-03 0.2316431355 0.0075269622 5676.0976
37 -154.1525799177 0.361E-03 0.2318450338 0.0075372470 5707.3877
39 -154.1527140203 0.349E-03 0.2324630506 0.0075663144 5788.2579
40 -154.1527184383 0.341E-03 0.2325212133 0.0075668386 5911.7849
41 -154.1527661208 0.336E-03 0.2327811707 0.0075752215 6017.9347
42 -154.1528193606 0.332E-03 0.2330279748 0.0075868828 6149.4966
43 -154.1528125912 0.330E-03 0.2328894741 0.0075881285 6314.4731
45 -154.1529000202 0.322E-03 0.2334682164 0.0076029981 6335.6079
47 -154.1529328949 0.318E-03 0.2338137723 0.0076046359 6445.0436
48 -154.1528995435 0.316E-03 0.2336110435 0.0075985987 6528.7343
50 -154.1529044791 0.305E-03 0.2337149115 0.0075977160 6600.2040
51 -154.1528906082 0.299E-03 0.2335901711 0.0075967585 6627.4029
52 -154.1529197446 0.295E-03 0.2336723559 0.0076040153 6736.2208
53 -154.1528994778 0.295E-03 0.2335372100 0.0076008408 6758.1637
54 -154.1528812743 0.290E-03 0.2334086729 0.0075984326 6830.7684
58 -154.1527730364 0.274E-03 0.2326836282 0.0075818723 6986.0170
62 -154.1528449070 0.257E-03 0.2331472820 0.0075930640 7021.5350
63 -154.1528554887 0.255E-03 0.2332348765 0.0075937186 7042.2469
64 -154.1528531424 0.250E-03 0.2331763104 0.0075944236 7062.8407
65 -154.1529628384 0.269E-03 0.2338083610 0.0076140677 7077.9232
67 -154.1529257015 0.262E-03 0.2335582858 0.0076086367 7099.8338
68 -154.1529316832 0.258E-03 0.2335868477 0.0076100966 7147.0244
69 -154.1529243018 0.255E-03 0.2335379789 0.0076091372 7247.6834
72 -154.1528712881 0.250E-03 0.2333029272 0.0075972897 7260.2600
74 -154.1528268978 0.238E-03 0.2330597257 0.0075885628 7302.5089
75 -154.1528223160 0.235E-03 0.2330588703 0.0075871365 7440.8678
80 -154.1528172528 0.225E-03 0.2332003325 0.0075814840 7471.7607
81 -154.1528063840 0.223E-03 0.2331274725 0.0075796419 7503.9176
83 -154.1527893084 0.218E-03 0.2329814943 0.0075779038 7549.3901
84 -154.1527878536 0.216E-03 0.2329817896 0.0075773901 7564.4439
85 -154.1527711445 0.214E-03 0.2329403709 0.0075728212 7592.7394
87 -154.1527734812 0.212E-03 0.2329395293 0.0075736632 7654.6736
88 -154.1527668482 0.209E-03 0.2329089264 0.0075722390 7694.7911
91 -154.1528029000 0.203E-03 0.2331448532 0.0075782985 7757.2118
92 -154.1527849531 0.201E-03 0.2330554710 0.0075746658 7764.6799
93 -154.1527698601 0.200E-03 0.2329630805 0.0075720763 7787.8429
95 -154.1527239716 0.199E-03 0.2326496778 0.0075652036 7825.5959
96 -154.1527127884 0.196E-03 0.2325717005 0.0075636037 7829.5607
97 -154.1527875836 0.208E-03 0.2330202110 0.0075763484 7855.9523
98 -154.1528052375 0.206E-03 0.2330967740 0.0075802771 7891.7185
100 -154.1528002505 0.203E-03 0.2330679063 0.0075793826 7896.0080
101 -154.1528048368 0.201E-03 0.2331120823 0.0075800118 7905.7349
103 -154.1527912195 0.194E-03 0.2329915745 0.0075785651 7948.5006
104 -154.1527824688 0.192E-03 0.2329315404 0.0075772776 8002.0062
105 -154.1527617936 0.191E-03 0.2327981959 0.0075741024 8076.9499
111 -154.1527261510 0.184E-03 0.2326313562 0.0075664207 8113.8739
112 -154.1526988733 0.184E-03 0.2324639306 0.0075617557 8140.7532
114 -154.1527279983 0.182E-03 0.2326760645 0.0075657634 8192.8938
115 -154.1527253822 0.181E-03 0.2326737703 0.0075648682 8212.1277
117 -154.1527417490 0.178E-03 0.2327132739 0.0075695538 8222.7140
118 -154.1527645818 0.178E-03 0.2328513086 0.0075734625 8235.4663
119 -154.1527679647 0.176E-03 0.2328778911 0.0075737477 8242.5232
120 -154.1527675933 0.175E-03 0.2328823258 0.0075734806 8258.0086
122 -154.1527347778 0.176E-03 0.2326910134 0.0075678088 8289.6933
123 -154.1527255443 0.175E-03 0.2326324509 0.0075663075 8356.8610
124 -154.1527410440 0.174E-03 0.2327455503 0.0075685649 8412.9697
125 -154.1527856871 0.178E-03 0.2329824863 0.0075769524 8418.2086
126 -154.1527725363 0.177E-03 0.2329164118 0.0075743827 8491.6438
129 -154.1527462650 0.175E-03 0.2327344869 0.0075704057 8544.4850
131 -154.1527494674 0.172E-03 0.2327344938 0.0075714109 8572.1353
135 -154.1527965741 0.172E-03 0.2330085827 0.0075797392 8575.4675
136 -154.1527771209 0.172E-03 0.2328864141 0.0075765061 8621.9679
137 -154.1527931132 0.171E-03 0.2329973109 0.0075788268 8660.6751
138 -154.1527749272 0.170E-03 0.2328881696 0.0075755917 8665.6319
139 -154.1527659756 0.169E-03 0.2328392778 0.0075739285 8680.6272
141 -154.1527671387 0.167E-03 0.2328505961 0.0075738796 8735.7606
143 -154.1527488447 0.165E-03 0.2327425244 0.0075708161 8751.4281
144 -154.1527240103 0.164E-03 0.2325892795 0.0075667035 8780.3473
146 -154.1527430756 0.163E-03 0.2326993124 0.0075700117 8813.2828
147 -154.1527390596 0.162E-03 0.2326854169 0.0075690922 8886.4065
149 -154.1527630039 0.160E-03 0.2328201364 0.0075735306 8897.2677
151 -154.1527356145 0.159E-03 0.2326530021 0.0075689499 8924.7471
152 -154.1527202431 0.159E-03 0.2325593080 0.0075662538 8947.1140
153 -154.1527427106 0.159E-03 0.2327005112 0.0075699941 8967.4239
154 -154.1527418828 0.158E-03 0.2326999687 0.0075698346 8985.5846
155 -154.1527721813 0.160E-03 0.2328855579 0.0075750192 9053.0678
156 -154.1527780413 0.159E-03 0.2328974299 0.0075765507 9064.3121
157 -154.1527637497 0.160E-03 0.2328053363 0.0075742564 9101.4872
159 -154.1527684535 0.158E-03 0.2328495411 0.0075746627 9127.5064
161 -154.1527614684 0.158E-03 0.2328149385 0.0075731826 9134.3795
162 -154.1527786720 0.158E-03 0.2329029358 0.0075766512 9160.8160
163 -154.1527724691 0.157E-03 0.2328533687 0.0075758697 9169.0486
165 -154.1527686803 0.156E-03 0.2328385766 0.0075748556 9223.4310
167 -154.1527403101 0.155E-03 0.2326756426 0.0075697830 9247.0741
168 -154.1527299858 0.155E-03 0.2326187627 0.0075679700 9260.4518
169 -154.1527419743 0.154E-03 0.2326783101 0.0075702726 9272.6462
170 -154.1527584200 0.154E-03 0.2327825805 0.0075729173 9354.0925
171 -154.1527514025 0.154E-03 0.2327294701 0.0075720425 9383.1506
173 -154.1527620750 0.153E-03 0.2327869465 0.0075740584 9396.2661
175 -154.1527922763 0.151E-03 0.2329617164 0.0075794020 9446.3938
176 -154.1527895028 0.150E-03 0.2329553485 0.0075786489 9455.8583
177 -154.1527884192 0.150E-03 0.2329344537 0.0075789280 9475.3372
179 -154.1527851258 0.150E-03 0.2329075541 0.0075786218 9487.9193
181 -154.1527933296 0.148E-03 0.2329772016 0.0075794563 9517.6354
182 -154.1527932280 0.147E-03 0.2329776413 0.0075794487 9548.2820
186 -154.1528018201 0.145E-03 0.2330606960 0.0075800144 9578.1359
187 -154.1528022188 0.144E-03 0.2330560653 0.0075803804 9609.1883
189 -154.1527923816 0.145E-03 0.2330057980 0.0075782790 9649.7325
191 -154.1527812426 0.144E-03 0.2329434206 0.0075762728 9659.9928
192 -154.1527714216 0.143E-03 0.2328873400 0.0075744682 9752.7600
197 -154.1527543841 0.142E-03 0.2327538197 0.0075723458 9774.9769
198 -154.1527760287 0.142E-03 0.2328884025 0.0075759153 9783.1787
199 -154.1527737170 0.142E-03 0.2328872485 0.0075751829 9834.3878
203 -154.1527614612 0.140E-03 0.2328175123 0.0075728332 9873.8410
207 -154.1527589022 0.137E-03 0.2327788103 0.0075732699 9889.7809
210 -154.1527376833 0.136E-03 0.2326578344 0.0075695767 9915.5352
214 -154.1527673313 0.135E-03 0.2328259615 0.0075750750 10013.5435
218 -154.1527743197 0.133E-03 0.2328613419 0.0075765496 10035.1062
220 -154.1527738878 0.133E-03 0.2328791031 0.0075759213 10036.8724
222 -154.1527808717 0.131E-03 0.2329137239 0.0075772932 10038.5595
223 -154.1527712944 0.131E-03 0.2328572249 0.0075756528 10070.8653
224 -154.1527694593 0.131E-03 0.2328395703 0.0075754878 10075.8126
226 -154.1527762945 0.129E-03 0.2328806860 0.0075765465 10147.7162
229 -154.1527619743 0.128E-03 0.2328236279 0.0075732852 10171.7849
231 -154.1527828891 0.128E-03 0.2329557092 0.0075766201 10175.1831
232 -154.1527699829 0.128E-03 0.2328840862 0.0075742513 10208.3942
234 -154.1527818020 0.127E-03 0.2329552360 0.0075762284 10224.7167
236 -154.1527826233 0.125E-03 0.2329629996 0.0075762319 10231.3838
237 -154.1527875884 0.125E-03 0.2329928355 0.0075770827 10246.5177
239 -154.1527823300 0.124E-03 0.2329488974 0.0075764896 10255.2015
240 -154.1527685123 0.124E-03 0.2328645266 0.0075741570 10265.9708
241 -154.1527664604 0.124E-03 0.2328610771 0.0075735810 10281.1377
242 -154.1527665742 0.123E-03 0.2328511336 0.0075738512 10295.8715
244 -154.1527685637 0.122E-03 0.2328592315 0.0075743066 10331.6639
247 -154.1527687243 0.121E-03 0.2328791693 0.0075737855 10345.4167
248 -154.1527558883 0.121E-03 0.2328062773 0.0075714692 10354.2045
250 -154.1527684006 0.121E-03 0.2328637463 0.0075740322 10369.0185
251 -154.1527642348 0.120E-03 0.2328363927 0.0075733615 10415.3381
252 -154.1527594093 0.120E-03 0.2328002149 0.0075726986 10422.9124
253 -154.1527640266 0.120E-03 0.2328239805 0.0075736053 10432.8434
256 -154.1527545536 0.120E-03 0.2327534195 0.0075723022 10438.1858
257 -154.1527471698 0.119E-03 0.2327040336 0.0075711413 10489.9793
259 -154.1527463191 0.119E-03 0.2327096102 0.0075707064 10496.3983
260 -154.1527523654 0.118E-03 0.2327233594 0.0075723789 10524.5514
263 -154.1527588645 0.118E-03 0.2327431804 0.0075741004 10556.1931
266 -154.1527649882 0.117E-03 0.2327978392 0.0075746815 10602.8592
267 -154.1527821403 0.118E-03 0.2329127856 0.0075772547 10606.0669
268 -154.1527827369 0.117E-03 0.2329298956 0.0075770298 10612.1266
270 -154.1527852555 0.116E-03 0.2329264738 0.0075779264 10672.6127
272 -154.1527931712 0.115E-03 0.2330140250 0.0075781431 10675.6230
275 -154.1527887369 0.114E-03 0.2329872317 0.0075774195 10721.2195
279 -154.1527900788 0.113E-03 0.2329773844 0.0075781022 10723.9036
281 -154.1527917910 0.112E-03 0.2329792928 0.0075786089 10729.6764
284 -154.1527880568 0.111E-03 0.2329453211 0.0075781690 10757.2257
287 -154.1527885539 0.110E-03 0.2329428252 0.0075783810 10796.6444
288 -154.1527832644 0.110E-03 0.2329122624 0.0075774130 10821.8291
289 -154.1527873969 0.109E-03 0.2329358788 0.0075782147 10870.2294
292 -154.1527788420 0.109E-03 0.2328770351 0.0075768984 10879.9905
293 -154.1527817537 0.109E-03 0.2328897503 0.0075775497 10887.8742
297 -154.1527646022 0.108E-03 0.2327769302 0.0075749212 10897.4062
298 -154.1527538947 0.108E-03 0.2327131439 0.0075731080 10912.5217
299 -154.1527463043 0.108E-03 0.2326632519 0.0075719267 10914.7685
300 -154.1527631004 0.107E-03 0.2327470214 0.0075752593 10967.1234
307 -154.1527588004 0.106E-03 0.2327203001 0.0075744207 11005.1881
308 -154.1527526720 0.106E-03 0.2326846060 0.0075733247 11010.1586
310 -154.1527626496 0.105E-03 0.2327370805 0.0075752124 11032.3519
311 -154.1527589291 0.105E-03 0.2327166141 0.0075745323 11053.2098
312 -154.1527551057 0.105E-03 0.2326860326 0.0075740875 11063.9321
313 -154.1527537074 0.104E-03 0.2326696289 0.0075740955 11109.0864
318 -154.1527656082 0.103E-03 0.2327466394 0.0075760149 11113.7593
320 -154.1527723684 0.103E-03 0.2328103125 0.0075764702 11124.6297
322 -154.1527664473 0.102E-03 0.2327617831 0.0075757996 11180.4809
329 -154.1527808555 0.101E-03 0.2328448541 0.0075785175 11225.8161
331 -154.1527682081 0.101E-03 0.2327653808 0.0075764353 11257.1009
340 -154.1527773087 0.993E-04 0.2328148091 0.0075780352 11265.8574
343 -154.1527676715 0.989E-04 0.2327685645 0.0075760882 11289.7407
346 -154.1527721507 0.982E-04 0.2327843438 0.0075771818 11304.1291
347 -154.1527677538 0.980E-04 0.2327564594 0.0075764426 11337.2620
350 -154.1527772023 0.976E-04 0.2327979377 0.0075785072 11373.2694
351 -154.1527800969 0.973E-04 0.2328127374 0.0075791570 11379.3925
352 -154.1527783761 0.971E-04 0.2328029626 0.0075788614 11410.9511
359 -154.1527711525 0.950E-04 0.2327686346 0.0075773429 11421.4845
360 -154.1527750221 0.948E-04 0.2327826611 0.0075782267 11425.4554
361 -154.1527776934 0.946E-04 0.2327990599 0.0075786849 11442.1742
363 -154.1527879051 0.944E-04 0.2328621916 0.0075803548 11445.2530
364 -154.1527837844 0.942E-04 0.2328359340 0.0075797551 11468.1891
367 -154.1527892204 0.936E-04 0.2328728754 0.0075804732 11488.9291
369 -154.1527971020 0.937E-04 0.2329095585 0.0075821053 11492.7689
370 -154.1527926350 0.936E-04 0.2328782184 0.0075814935 11500.2888
371 -154.1527845060 0.937E-04 0.2328287126 0.0075800886 11533.8148
374 -154.1527884919 0.932E-04 0.2328396303 0.0075811325 11582.7033
378 -154.1527905927 0.928E-04 0.2328487260 0.0075816309 11584.4713
380 -154.1528050056 0.929E-04 0.2329283561 0.0075842424 11605.1729
381 -154.1527996174 0.928E-04 0.2328947827 0.0075833491 11610.4469
384 -154.1527957466 0.925E-04 0.2328635850 0.0075829425 11639.7835
385 -154.1527967795 0.922E-04 0.2328663292 0.0075832099 11662.4563
388 -154.1528043015 0.917E-04 0.2329139916 0.0075844151 11678.0478
389 -154.1528069652 0.915E-04 0.2329288733 0.0075848685 11682.4346
393 -154.1528154207 0.911E-04 0.2329771139 0.0075864354 11691.4009
394 -154.1528156862 0.909E-04 0.2329867865 0.0075862983 11700.3111
395 -154.1528205754 0.908E-04 0.2330103441 0.0075873205 11740.8487
402 -154.1528086369 0.895E-04 0.2329578472 0.0075847443 11783.8433
405 -154.1528024748 0.889E-04 0.2329185937 0.0075837257 11823.8824
411 -154.1527984891 0.882E-04 0.2328948107 0.0075830218 11831.1489
412 -154.1528054794 0.882E-04 0.2329319509 0.0075843498 11832.7801
414 -154.1528147594 0.881E-04 0.2329888480 0.0075859236 11850.4280
418 -154.1528184378 0.874E-04 0.2330018403 0.0075867711 11872.2972
420 -154.1528239264 0.870E-04 0.2330349611 0.0075876784 11914.1109
423 -154.1528164209 0.870E-04 0.2329885649 0.0075864843 11939.2209
428 -154.1528101325 0.864E-04 0.2329549789 0.0075852892 11940.7672
430 -154.1528140151 0.864E-04 0.2329758311 0.0075860369 11951.3153
432 -154.1528157197 0.861E-04 0.2329865148 0.0075863246 11983.9712
437 -154.1528065865 0.853E-04 0.2329401884 0.0075845395 11990.0367
440 -154.1528030044 0.849E-04 0.2329124212 0.0075841145 12013.5816
442 -154.1528063174 0.852E-04 0.2329357600 0.0075845549 12036.7588
450 -154.1528070933 0.848E-04 0.2329360324 0.0075848118 12066.4072
452 -154.1527994202 0.846E-04 0.2328917586 0.0075834669 12073.2975
454 -154.1528026857 0.844E-04 0.2329023721 0.0075842553 12092.5171
455 -154.1528041659 0.842E-04 0.2329088595 0.0075845644 12119.5462
459 -154.1528005018 0.841E-04 0.2328830269 0.0075840183 12136.1266
466 -154.1528104159 0.834E-04 0.2329424905 0.0075856787 12138.5622
467 -154.1528057364 0.833E-04 0.2329171775 0.0075847895 12187.8412
474 -154.1527928076 0.828E-04 0.2328435066 0.0075825073 12222.4740
482 -154.1527705781 0.820E-04 0.2327136314 0.0075786186 12233.6694
484 -154.1527744079 0.818E-04 0.2327417185 0.0075791319 12237.4134
485 -154.1527800820 0.818E-04 0.2327742222 0.0075801266 12331.6829
========== ================= =========== =============== =============== =================
n_d = 72734774
Using pt2-matching weight in selection
# PT2 weight 0.9196317 1.087392
# Total weight 0.9196317 2.099783
.. >>>>> [ RES MEM : 42.379913 GB ] [ VIRT MEM : 55.162292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242989.700102 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 49997222
.. >>>>> [ RES MEM : 42.379913 GB ] [ VIRT MEM : 55.162292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242989.809718 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 49997222
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.9657368 1.035479
# Total weight 0.9657368 1.999538
* Correlation ratio 0.9262265718134418
Summary at N_det = 51431252
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16552677 -154.11182997
# Excit. (au) 0.00000000 0.05369679
# Excit. (eV) 0.00000000 1.46116474
# PT2 -0.04168070 0.00007907 -0.04093381 0.00008055
# rPT2 -0.04136203 0.00007846 -0.04062598 0.00007994
#
# E+PT2 -154.20720747 0.00007907 -154.15276378 0.00008055
# E+rPT2 -154.20688880 0.00007846 -154.15245596 0.00007994
# Excit. (au) 0.00000000 0.00011182 0.05444368 0.00011287
# Excit. (eV) 0.00000000 0.00304276 1.48148865 0.00307138
# ============ ============================= =============================
N_det = 51431252
N_states = 2
N_sop = 1229238
* State 1
< S^2 > = 2.438934845184924E-011
E = -154.165526765209
Variance = 0.236808744380379
PT norm = 8.777475761632077E-002
PT2 = -4.168070256554830E-002
rPT2 = -4.136203258769762E-002
E+PT2 = -154.207207467775 +/- 7.906819153306473E-005
E+rPT2 = -154.206888797797 +/- 7.846367535906525E-005
* State 2
< S^2 > = 2.00000005957488
E = -154.111829971830
Variance = 0.232683868953019
PT norm = 8.704690569399295E-002
PT2 = -4.093381292164681E-002
rPT2 = -4.062598319282845E-002
E+PT2 = -154.152763784752 +/- 8.054873057361230E-005
E+rPT2 = -154.152455955023 +/- 7.994298944862595E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.369679337906064E-002 1.46116474300398
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.444368302296212E-002 1.48148865335147
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.443284277393445E-002 1.48119367503549
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.098547078578
Vee = 148.852662452662
Vecp = 0.000000000000000E+000
T = 154.241786080667
State 2
---------
Vnn = 98.8385717800406
Ven = -555.868734944595
Vee = 148.661914046404
Vecp = 0.000000000000000E+000
T = 154.256419146321
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0473 -154.21153837
-0.0517 -154.21227667
-0.0560 -154.21216172
-0.0633 -154.21193667
-0.0708 -154.21263760
-0.0800 -154.21319322
-0.0956 -154.21398716
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0481 -154.15705760 0.05448078 1.48249805
-0.0526 -154.15845916 0.05381751 1.46444963
-0.0564 -154.15828253 0.05387920 1.46612816
-0.0610 -154.15769816 0.05423852 1.47590576
-0.0663 -154.15790640 0.05473120 1.48931250
-0.0743 -154.15783777 0.05535545 1.50629908
-0.0905 -154.15869187 0.05529529 1.50466211
=========== =================== =================== ===================
* Number of unique beta determinants 4024434
* Number of unique alpha determinants 4024434
.. >>>>> [ RES MEM : 65.347118 GB ] [ VIRT MEM : 81.029617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300082.690315 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 124166044
* Number of threads for diagonalization 72
* Memory(Gb) 102.5495259277523
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1655267654 0.000000 0.177E-02 -154.1118299718 2.000000 0.214E-02
2 -154.1738039762 0.000000 0.296E-03 -154.1218661892 2.000000 0.409E-03
3 -154.1740867514 0.000000 0.340E-04 -154.1222721595 2.000000 0.436E-04
4 -154.1741378802 0.000000 0.296E-05 -154.1223492914 2.000000 0.439E-05
5 -154.1741450358 0.000000 0.813E-06 -154.1223612922 2.000000 0.140E-05
6 -154.1741468006 0.000000 0.131E-06 -154.1223645128 2.000000 0.275E-06
1 -154.1741468007 0.000000 0.131E-06 -154.1223645128 2.000000 0.275E-06
2 -154.1741471520 0.000000 0.607E-07 -154.1223651739 2.000000 0.122E-06
Reference in New Issue View Git Blame Copy Permalink