loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
9cb7d3794e
CBD/CBD_CIPSI/D4h/Pop/singlet/CBD_D4h.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

4931 lines
306 KiB
Plaintext
Raw Blame History

Date: 25/01/2021 21:06:50
===============
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_D4h
Task server running : tcp://172.28.0.98:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000974 s ] [ CPU TIME: 0.130260 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002947 s ] [ CPU TIME: 0.231957 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013198 s ] [ CPU TIME: 0.822546 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019447 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024356 s ] [ CPU TIME: 1.479746 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047348 s ] [ CPU TIME: 2.830358 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050252 s ] [ CPU TIME: 3.006875 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053669 s ] [ CPU TIME: 3.205991 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019722 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056567 s ] [ CPU TIME: 3.378829 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059867 s ] [ CPU TIME: 3.594080 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019882 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060989 s ] [ CPU TIME: 3.667566 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021362 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122254 s ] [ CPU TIME: 6.471359 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125062 s ] [ CPU TIME: 6.651336 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127923 s ] [ CPU TIME: 6.834134 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130218 s ] [ CPU TIME: 6.981900 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 95.3308550000000 s
wall time : 1.64203310012817 s ( x 58.0565976365267 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.071251 GB ] [ VIRT MEM : 5.166672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.729441 s ] [ CPU TIME: 100.458597 s ] <<<<< ..
Buffers : 17.57608 MB / core
42.85714 % in 3.49908494949341 s 99.6522827148438 MB
Molecular integrals provided:
Size of MO map 99.6042175292969 MB
Number of MO integrals: 5204735
cpu time : 290.608734000000 s
wall time : 4.40339589118958 s ( x 65.9965038758966 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.650547 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.108375 s ] [ CPU TIME: 389.751451 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.650547 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.109780 s ] [ CPU TIME: 389.851345 s ] <<<<< ..
* Number of determinants 1321
* Dimension of the psi arrays 100000
Read psi_coef 1321 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.652092 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.135597 s ] [ CPU TIME: 391.538823 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.652092 GB ] [ VIRT MEM : 5.818001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.136212 s ] [ CPU TIME: 391.582993 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.655113 GB ] [ VIRT MEM : 5.820988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.164038 s ] [ CPU TIME: 393.268442 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.655186 GB ] [ VIRT MEM : 5.820988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.194532 s ] [ CPU TIME: 395.389917 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.655186 GB ] [ VIRT MEM : 5.820988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.195154 s ] [ CPU TIME: 395.434214 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.655437 GB ] [ VIRT MEM : 5.823975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.196707 s ] [ CPU TIME: 395.536567 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.200729 s ] [ CPU TIME: 395.806418 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.201352 s ] [ CPU TIME: 395.851163 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.202782 s ] [ CPU TIME: 395.952877 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.681911 GB ] [ VIRT MEM : 5.859177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.203379 s ] [ CPU TIME: 395.995514 s ] <<<<< ..
* Number of unique alpha determinants 661
* Number of unique beta determinants 661
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.682407 GB ] [ VIRT MEM : 5.866661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.205897 s ] [ CPU TIME: 396.174790 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.682407 GB ] [ VIRT MEM : 5.866661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.207288 s ] [ CPU TIME: 396.273951 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.684013 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.227442 s ] [ CPU TIME: 397.085162 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.684013 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.228112 s ] [ CPU TIME: 397.132937 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.684456 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.230778 s ] [ CPU TIME: 397.321713 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.684456 GB ] [ VIRT MEM : 5.932880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.232380 s ] [ CPU TIME: 397.434748 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.053730 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.791420 s ] [ CPU TIME: 434.612966 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.053730 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.792043 s ] [ CPU TIME: 434.657573 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.792646 s ] [ CPU TIME: 434.700582 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.793645 s ] [ CPU TIME: 434.770316 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.793925 s ] [ CPU TIME: 434.790054 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.053940 GB ] [ VIRT MEM : 7.815533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.794571 s ] [ CPU TIME: 434.835755 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.059757 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.803174 s ] [ CPU TIME: 435.443021 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.059757 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.803759 s ] [ CPU TIME: 435.484765 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 1.060673 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.804774 s ] [ CPU TIME: 435.555334 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.060673 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.805910 s ] [ CPU TIME: 435.634889 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.807043 s ] [ CPU TIME: 435.714502 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.807782 s ] [ CPU TIME: 435.766982 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.808694 s ] [ CPU TIME: 435.831122 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.809285 s ] [ CPU TIME: 435.872597 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.060917 GB ] [ VIRT MEM : 7.823933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.809566 s ] [ CPU TIME: 435.892917 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 -153.6002005203 0.000000 0.455E-11 -153.5809856871 0.000000 0.913E-10
2 -153.6002005203 0.000000 0.137E-10 -153.5809856871 0.000000 0.825E-09
3 -153.6002005203 0.000000 0.110E-10 -153.5809856871 0.000000 0.618E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.064148 GB ] [ VIRT MEM : 7.826477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.866486 s ] [ CPU TIME: 439.920226 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.064396 GB ] [ VIRT MEM : 7.826477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.867529 s ] [ CPU TIME: 439.993127 s ] <<<<< ..
* Energy of state 1 -153.6002005203327
* S^2 of state 1 0.3187191958668962E-11
* Energy of state 2 -153.5809856871442
* S^2 of state 2 0.1565126578390978E-10
* Saved determinants 1321
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.960160 s ] [ CPU TIME: 445.591026 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.029747
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.961060 s ] [ CPU TIME: 445.654806 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.963358 s ] [ CPU TIME: 445.817611 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.963739 s ] [ CPU TIME: 445.845194 s ] <<<<< ..
* Number of generators 421
.. >>>>> [ RES MEM : 1.064541 GB ] [ VIRT MEM : 7.826717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.964042 s ] [ CPU TIME: 445.866160 s ] <<<<< ..
* Number of selectors 421
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6002005203327
* PT2 Energy denominator -153.5809856871442
.. >>>>> [ RES MEM : 1.069569 GB ] [ VIRT MEM : 7.835690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.971983 s ] [ CPU TIME: 446.427820 s ] <<<<< ..
* Number of generators 406
.. >>>>> [ RES MEM : 1.069569 GB ] [ VIRT MEM : 7.835690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.972282 s ] [ CPU TIME: 446.449932 s ] <<<<< ..
* Number of selectors 406
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 406
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2137613900005817E-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 : 1.073952 GB ] [ VIRT MEM : 7.841606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.011528 s ] [ CPU TIME: 448.597352 s ] <<<<< ..
3 -154.2346376505 0.151 1.4439509293 0.9048053028 3.3999
405 -154.3593033161 0.00 1.5881984414 1.2618278727 3.4577
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.088619 GB ] [ VIRT MEM : 7.857265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.454758 s ] [ CPU TIME: 543.715253 s ] <<<<< ..
* Number of generators 413
.. >>>>> [ RES MEM : 1.088619 GB ] [ VIRT MEM : 7.857265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.455070 s ] [ CPU TIME: 543.737280 s ] <<<<< ..
* Number of selectors 413
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 413
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2137648504227400E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -154.1457370200 0.153 1.3746801068 0.2927437590 2.7907
412 -154.2590073610 0.00 1.5717647351 0.3549957337 2.8471
========== ================= =========== =============== =============== =================
n_d = 1868
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.029747
.. >>>>> [ RES MEM : 1.090496 GB ] [ VIRT MEM : 7.858753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.323331 s ] [ CPU TIME: 633.059318 s ] <<<<< ..
* Number of generators 421
.. >>>>> [ RES MEM : 1.090496 GB ] [ VIRT MEM : 7.858753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.323615 s ] [ CPU TIME: 633.079128 s ] <<<<< ..
* Number of selectors 421
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.5000000 1.500000
# Total weight 0.5000000 3.044621
* Correlation ratio 0.2410657633740582E-02
Summary at N_det = 1321
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.60020052 -153.58098569
# Excit. (au) 0.00000000 0.01921483
# Excit. (eV) 0.00000000 0.52286245
# PT2 -0.75910280 0.00000000 -0.67802167 0.00000000
# rPT2 -0.33561475 0.00000000 -0.50038657 0.00000000
#
# E+PT2 -154.35930332 0.00000000 -154.25900736 0.00000000
# E+rPT2 -153.93581527 0.00000000 -154.08137226 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.10029596 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.72919302 0.00000000
# ============ ============================= =============================
N_det = 1321
N_states = 2
N_sop = 661
* State 1
< S^2 > = 3.187191958668962E-012
E = -153.600200520333
Variance = 1.58819844137927
PT norm = 1.12331112017885
PT2 = -0.759102795722414
rPT2 = -0.335614749857333
E+PT2 = -154.359303316055 +/- 0.000000000000000E+000
E+rPT2 = -153.935815270190 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.565126578390978E-011
E = -153.580985687144
Variance = 1.57176473507152
PT norm = 0.595815184148697
PT2 = -0.678021673823293
rPT2 = -0.500386574643158
E+PT2 = -154.259007360967 +/- 0.000000000000000E+000
E+rPT2 = -154.081372261787 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.921483318855621E-002 0.522862447290372
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.100295955087677 2.72919301540960
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -0.145556991597260 -3.96080903226859
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.090496 GB ] [ VIRT MEM : 7.858753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.326788 s ] [ CPU TIME: 633.290298 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 = 99.4498196070447
Ven = -555.995509470463
Vee = 149.510204448245
Vecp = 0.000000000000000E+000
T = 153.435284894841
State 2
---------
Vnn = 99.4498196070447
Ven = -556.440895427178
Vee = 149.772190043652
Vecp = 0.000000000000000E+000
T = 153.637900089336
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.353881 s ] [ CPU TIME: 635.133274 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.356878 s ] [ CPU TIME: 635.329928 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.359543 s ] [ CPU TIME: 635.508708 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.097321 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.376128 s ] [ CPU TIME: 636.625670 s ] <<<<< ..
* Number of unique alpha determinants 1060
* Number of unique beta determinants 1060
.. >>>>> [ RES MEM : 1.098030 GB ] [ VIRT MEM : 7.905628 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.407683 s ] [ CPU TIME: 638.827414 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3200
* Number of threads for diagonalization 72
* Memory(Gb) 0.7499832659959793E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6003464673 0.000128 0.180E+02 -153.5810719576 0.000075 0.180E+00
2 -153.7511062032 0.000040 0.632E-02 -153.6949108626 0.000412 0.222E+00
3 -153.7939087751 0.000845 0.109E-01 -153.7558472436 0.000006 0.366E-03
4 -153.8044174640 0.000103 0.551E-03 -153.7562074522 0.000003 0.356E-04
5 -153.8051562917 0.000017 0.627E-04 -153.7562531176 0.000002 0.504E-05
6 -153.8052573440 0.000005 0.111E-04 -153.7562611933 0.000002 0.104E-05
7 -153.8052707498 0.000001 0.124E-05 -153.7562625014 0.000000 0.323E-06
8 -153.8052721399 0.000000 0.113E-06 -153.7562628297 0.000000 0.511E-07
9 -153.8052722978 0.000000 0.144E-07 -153.7562629091 0.000000 0.656E-08
10 -153.8052723190 0.000000 0.160E-08 -153.7562629187 0.000000 0.727E-09
11 -153.8052723214 0.000000 0.249E-09 -153.7562629197 0.000000 0.104E-09
12 -153.8052723217 0.000000 0.381E-10 -153.7562629199 0.000000 0.153E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.987140 s ] [ CPU TIME: 679.724983 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.987490 s ] [ CPU TIME: 679.750862 s ] <<<<< ..
* Energy of state 1 -153.8052723217416
* S^2 of state 1 0.1160112843546748E-11
* Energy of state 2 -153.7562629198887
* S^2 of state 2 0.4047729361604476E-11
* Saved determinants 3200
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5000000 1.500000
# Total weight 0.5000000 2.812987
.. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.130133 s ] [ CPU TIME: 687.516742 s ] <<<<< ..
* Number of generators 2272
.. >>>>> [ RES MEM : 1.107609 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.130419 s ] [ CPU TIME: 687.538114 s ] <<<<< ..
* Number of selectors 2272
* Number of comb teeth 65
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8052723217416
* PT2 Energy denominator -153.7562629198887
.. >>>>> [ RES MEM : 1.108109 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.141396 s ] [ CPU TIME: 688.323482 s ] <<<<< ..
* Number of generators 2213
.. >>>>> [ RES MEM : 1.108109 GB ] [ VIRT MEM : 8.049412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.141676 s ] [ CPU TIME: 688.344104 s ] <<<<< ..
* Number of selectors 2213
* Number of comb teeth 33
* pt2_n_tasks_max 1
* Number of tasks 2213
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4202182780951261E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1964713330 0.328E-03 1.2023626540 0.1398606562 5.7659
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.139610 s ] [ CPU TIME: 1094.669753 s ] <<<<< ..
* Number of generators 2269
.. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.139897 s ] [ CPU TIME: 1094.688983 s ] <<<<< ..
* Number of selectors 2269
* Number of comb teeth 45
* pt2_n_tasks_max 1
* Number of tasks 2269
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4202495377510786E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1372549855 0.235E-03 1.1730326115 0.1353890674 4.4923
========== ================= =========== =============== =============== =================
n_d = 4525
Using pt2-matching weight in selection
# PT2 weight 0.5000000 1.500000
# Total weight 0.5000000 2.812987
.. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.841165 s ] [ CPU TIME: 1416.960454 s ] <<<<< ..
* Number of generators 2272
.. >>>>> [ RES MEM : 1.163868 GB ] [ VIRT MEM : 8.069550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.841459 s ] [ CPU TIME: 1416.982473 s ] <<<<< ..
* Number of selectors 2272
* Number of comb teeth 65
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.5224886 1.435438
# Total weight 0.5224886 2.691912
* Correlation ratio 0.3749425765160437
Summary at N_det = 3200
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.80527232 -153.75626292
# Excit. (au) 0.00000000 0.04900940
# Excit. (eV) 0.00000000 1.33361427
# PT2 -0.39123384 0.00000429 -0.38124443 0.00000412
# rPT2 -0.34322210 0.00000377 -0.33575420 0.00000363
#
# E+PT2 -154.19650616 0.00000429 -154.13750735 0.00000412
# E+rPT2 -154.14849442 0.00000377 -154.09201712 0.00000363
# Excit. (au) 0.00000000 0.00000607 0.05899881 0.00000595
# Excit. (eV) 0.00000000 0.00016516 1.60543994 0.00016195
# ============ ============================= =============================
N_det = 3200
N_states = 2
N_sop = 973
* State 1
< S^2 > = 1.160112843546748E-012
E = -153.805272321742
Variance = 1.20215400362440
PT norm = 0.374012491649676
PT2 = -0.391233839891646
rPT2 = -0.343222098592520
E+PT2 = -154.196506161633 +/- 4.291687625918055E-006
E+rPT2 = -154.148494420334 +/- 3.765016936876163E-006
* State 2
< S^2 > = 4.047729361604476E-012
E = -153.756262919889
Variance = 1.17352092124563
PT norm = 0.368085221628512
PT2 = -0.381244434727031
rPT2 = -0.335754196439622
E+PT2 = -154.137507354616 +/- 4.123367322502679E-006
E+rPT2 = -154.092017116328 +/- 3.631365485986790E-006
-----
Variational Energy difference (au | eV)
Delta E = 4.900940185288505E-002 1.33361427297211
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.899880701750054E-002 1.60543993911719
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.647730400579576E-002 1.53682632053344
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.043855658222
Vee = 149.824716983912
Vecp = 0.000000000000000E+000
T = 153.964046745524
State 2
---------
Vnn = 99.4498196070447
Ven = -556.567736995713
Vee = 149.555690230461
Vecp = 0.000000000000000E+000
T = 153.805964238318
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3356 -144.55301158
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5004 -154.11372642 -9.56071484 -260.16040370
=========== =================== =================== ===================
* Number of unique alpha determinants 2120
* Number of unique beta determinants 2120
.. >>>>> [ RES MEM : 1.164501 GB ] [ VIRT MEM : 8.069550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.930617 s ] [ CPU TIME: 1423.295448 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 7737
* Number of threads for diagonalization 72
* Memory(Gb) 0.1664822176098824E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8052724529 0.000000 0.854E-02 -153.7562665105 0.000003 0.472E-01
2 -153.8566423477 0.000011 0.591E-02 -153.8221444079 0.000001 0.332E-03
3 -153.8592977562 0.000003 0.442E-03 -153.8224359183 0.000000 0.304E-04
4 -153.8596673336 0.000000 0.161E-04 -153.8224560260 0.000000 0.359E-05
5 -153.8596887613 0.000000 0.147E-05 -153.8224580863 0.000000 0.369E-06
6 -153.8596909433 0.000000 0.221E-06 -153.8224584861 0.000000 0.503E-07
7 -153.8596913122 0.000000 0.351E-07 -153.8224585573 0.000000 0.874E-08
8 -153.8596913769 0.000000 0.399E-08 -153.8224585657 0.000000 0.147E-08
9 -153.8596913855 0.000000 0.599E-09 -153.8224585667 0.000000 0.134E-09
10 -153.8596913864 0.000000 0.782E-10 -153.8224585669 0.000000 0.171E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.175671 GB ] [ VIRT MEM : 8.073017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.205219 s ] [ CPU TIME: 1442.740625 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.174400 GB ] [ VIRT MEM : 8.069111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.205724 s ] [ CPU TIME: 1442.778034 s ] <<<<< ..
* Energy of state 1 -153.8596913864328
* S^2 of state 1 0.7038731760232402E-11
* Energy of state 2 -153.8224585668951
* S^2 of state 2 0.8382710913004364E-11
* Saved determinants 7737
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5224886 1.435438
# Total weight 0.9982477 1.435438
.. >>>>> [ RES MEM : 1.174400 GB ] [ VIRT MEM : 8.069111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.532136 s ] [ CPU TIME: 1459.655524 s ] <<<<< ..
* Number of generators 6778
.. >>>>> [ RES MEM : 1.174400 GB ] [ VIRT MEM : 8.069111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.532435 s ] [ CPU TIME: 1459.677704 s ] <<<<< ..
* Number of selectors 6778
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8596913864328
* PT2 Energy denominator -153.8224585668951
.. >>>>> [ RES MEM : 1.172970 GB ] [ VIRT MEM : 8.066952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.541807 s ] [ CPU TIME: 1460.340237 s ] <<<<< ..
* Number of generators 6761
.. >>>>> [ RES MEM : 1.172970 GB ] [ VIRT MEM : 8.066952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.542125 s ] [ CPU TIME: 1460.363084 s ] <<<<< ..
* Number of selectors 6761
* Number of comb teeth 83
* pt2_n_tasks_max 1
* Number of tasks 6761
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9188093420118093E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1212196247 0.282E-03 0.9231666882 0.0803146673 4.9519
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.322353 GB ] [ VIRT MEM : 8.201500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.798077 s ] [ CPU TIME: 1825.669234 s ] <<<<< ..
* Number of generators 6640
.. >>>>> [ RES MEM : 1.322353 GB ] [ VIRT MEM : 8.201500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.798384 s ] [ CPU TIME: 1825.692592 s ] <<<<< ..
* Number of selectors 6640
* Number of comb teeth 41
* pt2_n_tasks_max 1
* Number of tasks 6640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9187370091676712E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1878001216 0.295E-03 1.1490257644 0.1271591622 6.4436
========== ================= =========== =============== =============== =================
n_d = 10941
Using pt2-matching weight in selection
# PT2 weight 0.5224886 1.435438
# Total weight 0.9982477 1.435438
.. >>>>> [ RES MEM : 1.347744 GB ] [ VIRT MEM : 8.227562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.535583 s ] [ CPU TIME: 2291.697018 s ] <<<<< ..
* Number of generators 6778
.. >>>>> [ RES MEM : 1.347744 GB ] [ VIRT MEM : 8.227562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.535885 s ] [ CPU TIME: 2291.719904 s ] <<<<< ..
* Number of selectors 6778
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.2929199 2.153157
# Total weight 0.5596421 2.153157
* Correlation ratio 0.5178301258030733
Summary at N_det = 7737
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.85969139 -153.82245857
# Excit. (au) 0.00000000 0.03723282
# Excit. (eV) 0.00000000 1.01315702
# PT2 -0.26187191 0.00014788 -0.36564414 0.00000608
# rPT2 -0.24237625 0.00013687 -0.32437096 0.00000540
#
# E+PT2 -154.12156329 0.00014788 -154.18810271 0.00000608
# E+rPT2 -154.10206763 0.00013687 -154.14682953 0.00000540
# Excit. (au) 0.00000000 0.00020913 -0.06653941 0.00014800
# Excit. (eV) 0.00000000 0.00569081 -1.81063041 0.00402742
# ============ ============================= =============================
N_det = 7737
N_states = 2
N_sop = 1425
* State 1
< S^2 > = 7.038731760232402E-012
E = -153.859691386433
Variance = 0.923812590953277
PT norm = 0.283611588014368
PT2 = -0.261871907668606
rPT2 = -0.242376245231746
E+PT2 = -154.121563294101 +/- 1.478796644040966E-004
E+rPT2 = -154.102067631665 +/- 1.368704192958096E-004
* State 2
< S^2 > = 8.382710913004364E-012
E = -153.822458566895
Variance = 1.15029131491773
PT norm = 0.356708120129854
PT2 = -0.365644142152236
rPT2 = -0.324370959704866
E+PT2 = -154.188102709047 +/- 6.083857066588154E-006
E+rPT2 = -154.146829526600 +/- 5.397123399216914E-006
-----
Variational Energy difference (au | eV)
Delta E = 3.723281953762125E-002 1.01315702051245
-----
Variational + perturbative Energy difference (au | eV)
Delta E = -6.653941494600918E-002 -1.81063041237643
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -4.476189493550464E-002 -1.21803367750657
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.700457753723
Vee = 149.487478248211
Vecp = 0.000000000000000E+000
T = 153.903468512034
State 2
---------
Vnn = 99.4498196070447
Ven = -557.055732214160
Vee = 149.797515017962
Vecp = 0.000000000000000E+000
T = 153.985939022259
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3432 -153.99048396
-0.3356 -154.21145247
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3358 -155.70873626 -1.71825230 -46.75604495
-0.5004 -154.19909121 0.01236125 0.33636697
=========== =================== =================== ===================
* Number of unique alpha determinants 3615
* Number of unique beta determinants 3615
.. >>>>> [ RES MEM : 1.349846 GB ] [ VIRT MEM : 8.230164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.658161 s ] [ CPU TIME: 2300.456164 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 18684
* Number of threads for diagonalization 72
* Memory(Gb) 0.3558263182640076E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8596947643 0.000002 0.139E-01 -153.8225254534 0.000047 0.797E-01
2 -154.0001702128 0.000016 0.105E-01 -153.8912768791 0.000002 0.869E-03
3 -154.0070411065 0.000006 0.806E-03 -153.8917471411 0.000001 0.134E-03
4 -154.0081810848 0.000003 0.110E-03 -153.8918347473 0.000000 0.638E-05
5 -154.0083582384 0.000001 0.130E-04 -153.8918476894 0.000000 0.142E-05
6 -154.0083780027 0.000001 0.917E-06 -153.8918502616 0.000000 0.164E-06
7 -154.0083794828 0.000000 0.750E-07 -153.8918505307 0.000000 0.144E-07
8 -154.0083796202 0.000000 0.581E-08 -153.8918505564 0.000000 0.126E-08
9 -154.0083796309 0.000000 0.413E-09 -153.8918505583 0.000000 0.117E-09
10 -154.0083796317 0.000000 0.327E-10 -153.8918505585 0.000000 0.105E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.386127 GB ] [ VIRT MEM : 8.468056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.484834 s ] [ CPU TIME: 2359.696672 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.377090 GB ] [ VIRT MEM : 8.455078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.486588 s ] [ CPU TIME: 2359.823385 s ] <<<<< ..
* Energy of state 1 -154.0083796316769
* S^2 of state 1 0.4023317160477277E-10
* Energy of state 2 -153.8918505585328
* S^2 of state 2 0.1233694072241743E-10
* Saved determinants 18684
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.2929199 2.153157
# Total weight 0.2929199 4.111541
.. >>>>> [ RES MEM : 1.367138 GB ] [ VIRT MEM : 8.440380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.092895 s ] [ CPU TIME: 2391.422417 s ] <<<<< ..
* Number of generators 17671
.. >>>>> [ RES MEM : 1.367138 GB ] [ VIRT MEM : 8.440380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.093239 s ] [ CPU TIME: 2391.447594 s ] <<<<< ..
* Number of selectors 17671
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0083796316769
* PT2 Energy denominator -153.8918505585328
.. >>>>> [ RES MEM : 1.362446 GB ] [ VIRT MEM : 8.439793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.110372 s ] [ CPU TIME: 2392.677355 s ] <<<<< ..
* Number of generators 17297
.. >>>>> [ RES MEM : 1.362446 GB ] [ VIRT MEM : 8.439793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.110684 s ] [ CPU TIME: 2392.700574 s ] <<<<< ..
* Number of selectors 17297
* Number of comb teeth 92
* pt2_n_tasks_max 2
* Number of tasks 17585
* Number of fragmented tasks 288
* Number of threads for PT2 72
* Memory (Gb) 0.2121960192546248
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1674450365 0.334E-03 0.6545265524 0.0417017063 6.7247
19 -154.1674194249 0.156E-03 0.6547751439 0.0416840459 7.9411
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.746593 GB ] [ VIRT MEM : 8.766907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.867086 s ] [ CPU TIME: 3008.863915 s ] <<<<< ..
* Number of generators 17605
.. >>>>> [ RES MEM : 1.746593 GB ] [ VIRT MEM : 8.766907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.867417 s ] [ CPU TIME: 3008.888528 s ] <<<<< ..
* Number of selectors 17605
* Number of comb teeth 93
* pt2_n_tasks_max 2
* Number of tasks 17860
* Number of fragmented tasks 255
* Number of threads for PT2 72
* Memory (Gb) 0.2122112749144435
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1149305584 0.492E-03 0.8282071613 0.0649021471 5.1216
12 -154.1158142159 0.247E-03 0.8330471079 0.0650499215 6.1236
17 -154.1158949047 0.211E-03 0.8333789174 0.0650741925 7.4066
========== ================= =========== =============== =============== =================
n_d = 26423
Using pt2-matching weight in selection
# PT2 weight 0.2929199 2.153157
# Total weight 0.2929199 4.111541
.. >>>>> [ RES MEM : 1.743557 GB ] [ VIRT MEM : 8.763752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.456225 s ] [ CPU TIME: 3544.480155 s ] <<<<< ..
* Number of generators 17671
.. >>>>> [ RES MEM : 1.743557 GB ] [ VIRT MEM : 8.763752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.456515 s ] [ CPU TIME: 3544.503094 s ] <<<<< ..
* Number of selectors 17671
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.3105295 2.153157
# Total weight 0.3105295 4.111541
* Correlation ratio 0.7280953207053784
Summary at N_det = 18684
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.00837963 -153.89185056
# Excit. (au) 0.00000000 0.11652907
# Excit. (eV) 0.00000000 3.17091883
# PT2 -0.15910414 0.00012893 -0.22404435 0.00021073
# rPT2 -0.15273595 0.00012377 -0.21035562 0.00019786
#
# E+PT2 -154.16748377 0.00012893 -154.11589490 0.00021073
# E+rPT2 -154.16111558 0.00012377 -154.10220618 0.00019786
# Excit. (au) 0.00000000 0.00018233 0.05158886 0.00024704
# Excit. (eV) 0.00000000 0.00496147 1.40380506 0.00672236
# ============ ============================= =============================
N_det = 18684
N_states = 2
N_sop = 3282
* State 1
< S^2 > = 4.023317160477277E-011
E = -154.008379631677
Variance = 0.655229612191274
PT norm = 0.204191408607837
PT2 = -0.159104137827223
rPT2 = -0.152735945263649
E+PT2 = -154.167483769504 +/- 1.289272337405113E-004
E+rPT2 = -154.161115576941 +/- 1.237668811415098E-004
* State 2
< S^2 > = 1.233694072241743E-011
E = -153.891850558533
Variance = 0.833378917355876
PT norm = 0.255096437617369
PT2 = -0.224044346151537
rPT2 = -0.210355623798177
E+PT2 = -154.115894904684 +/- 2.107310177424323E-004
E+rPT2 = -154.102206182331 +/- 1.978557167465926E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.116529073144108 3.17091882956830
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.158886481979377E-002 1.40380506288623
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.890939460959999E-002 1.60300690262116
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.196264847298
Vee = 149.611140728771
Vecp = 0.000000000000000E+000
T = 154.126924879805
State 2
---------
Vnn = 99.4498196070447
Ven = -556.720277513262
Vee = 149.451693041188
Vecp = 0.000000000000000E+000
T = 153.926914306497
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2424 -154.26172595
-0.3432 -154.15084474
-0.3356 -154.24821388
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3244 -154.01987716 0.24184879 6.58104333
-0.3358 -154.08164414 0.06920060 1.88304504
-0.5004 -154.13792381 0.11029006 3.00114662
=========== =================== =================== ===================
* Number of unique alpha determinants 8060
* Number of unique beta determinants 8060
.. >>>>> [ RES MEM : 1.747677 GB ] [ VIRT MEM : 8.763752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.709834 s ] [ CPU TIME: 3562.635516 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 45099
* Number of threads for diagonalization 72
* Memory(Gb) 0.8374551311135292E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0083796276 0.000000 0.253E-03 -153.8912158419 0.000365 0.314E-01
2 -154.0095949512 0.000001 0.928E-04 -153.9787491608 0.000024 0.307E-02
3 -154.0096743573 0.000000 0.113E-04 -153.9808913297 0.000005 0.344E-03
4 -154.0096864228 0.000000 0.373E-06 -153.9812222996 0.000001 0.118E-04
5 -154.0096871867 0.000000 0.343E-07 -153.9812451081 0.000000 0.149E-05
6 -154.0096872638 0.000000 0.408E-08 -153.9812481921 0.000000 0.231E-06
7 -154.0096872730 0.000000 0.448E-09 -153.9812486744 0.000000 0.231E-07
8 -154.0096872740 0.000000 0.536E-10 -153.9812487213 0.000000 0.222E-08
9 -154.0096872741 0.000000 0.821E-11 -153.9812487259 0.000000 0.253E-09
10 -154.0096872741 0.000000 0.115E-11 -153.9812487264 0.000000 0.331E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.799366 GB ] [ VIRT MEM : 8.707661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.737488 s ] [ CPU TIME: 3708.215319 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.777218 GB ] [ VIRT MEM : 8.676891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.740849 s ] [ CPU TIME: 3708.457326 s ] <<<<< ..
* Energy of state 1 -154.0096872741194
* S^2 of state 1 0.4513705920877384E-11
* Energy of state 2 -153.9812487263937
* S^2 of state 2 0.1064393230060097E-09
* Saved determinants 45099
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.3105295 2.153157
# Total weight 0.3105295 4.164859
.. >>>>> [ RES MEM : 1.763378 GB ] [ VIRT MEM : 8.658489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.600429 s ] [ CPU TIME: 3746.211324 s ] <<<<< ..
* Number of generators 43757
.. >>>>> [ RES MEM : 1.763378 GB ] [ VIRT MEM : 8.658489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.600860 s ] [ CPU TIME: 3746.243267 s ] <<<<< ..
* Number of selectors 43757
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.0096872741194
* PT2 Energy denominator -153.9812487263937
.. >>>>> [ RES MEM : 1.771343 GB ] [ VIRT MEM : 8.666100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.629431 s ] [ CPU TIME: 3748.294143 s ] <<<<< ..
* Number of generators 42811
.. >>>>> [ RES MEM : 1.771343 GB ] [ VIRT MEM : 8.666100 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.629804 s ] [ CPU TIME: 3748.321798 s ] <<<<< ..
* Number of selectors 42811
* Number of comb teeth 94
* pt2_n_tasks_max 5
* Number of tasks 46077
* Number of fragmented tasks 2393
* Number of threads for PT2 72
* Memory (Gb) 0.5025412588194013
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1675773858 0.127E-02 0.6544348057 0.0411520551 5.2142
4 -154.1669887334 0.113E-02 0.6511513433 0.0410390901 6.4903
6 -154.1670454145 0.707E-03 0.6504276601 0.0410901245 7.6363
7 -154.1670259337 0.561E-03 0.6499554175 0.0411084530 8.7195
12 -154.1669218015 0.276E-03 0.6496118423 0.0410770125 9.8496
14 -154.1671525805 0.310E-03 0.6510104087 0.0411175077 11.4521
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.337654 GB ] [ VIRT MEM : 9.106331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.291159 s ] [ CPU TIME: 4572.512090 s ] <<<<< ..
* Number of generators 43670
.. >>>>> [ RES MEM : 2.337654 GB ] [ VIRT MEM : 9.106331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.291536 s ] [ CPU TIME: 4572.539824 s ] <<<<< ..
* Number of selectors 43670
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 49019
* Number of fragmented tasks 4290
* Number of threads for PT2 72
* Memory (Gb) 0.5025839019566775
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1131181021 0.147E-02 0.5658771468 0.0330974600 4.9874
4 -154.1138027354 0.123E-02 0.5693363588 0.0332266480 6.4289
7 -154.1137388174 0.677E-03 0.5691909419 0.0332131947 8.5147
10 -154.1136320739 0.435E-03 0.5680659961 0.0332171868 9.5377
13 -154.1136152884 0.357E-03 0.5681549071 0.0331988242 11.8982
19 -154.1133027694 0.287E-03 0.5669432959 0.0331214439 13.3729
24 -154.1132660724 0.254E-03 0.5665954913 0.0331172603 14.6057
27 -154.1132601938 0.235E-03 0.5665003017 0.0331175466 15.8498
========== ================= =========== =============== =============== =================
n_d = 63779
Using pt2-matching weight in selection
# PT2 weight 0.3105295 2.153157
# Total weight 0.3105295 4.164859
.. >>>>> [ RES MEM : 2.301575 GB ] [ VIRT MEM : 9.070930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.176861 s ] [ CPU TIME: 5769.227498 s ] <<<<< ..
* Number of generators 43757
.. >>>>> [ RES MEM : 2.301575 GB ] [ VIRT MEM : 9.070930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.177272 s ] [ CPU TIME: 5769.257537 s ] <<<<< ..
* Number of selectors 43757
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 0.4177564 1.600499
# Total weight 0.4177564 3.095851
* Correlation ratio 0.7302899642678434
Summary at N_det = 45099
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.00968727 -153.98124873
# Excit. (au) 0.00000000 0.02843855
# Excit. (eV) 0.00000000 0.77385260
# PT2 -0.15776851 0.00031297 -0.13197926 0.00023356
# rPT2 -0.15153080 0.00030060 -0.12774910 0.00022608
#
# E+PT2 -154.16745579 0.00031297 -154.11322799 0.00023356
# E+rPT2 -154.16121808 0.00030060 -154.10899782 0.00022608
# Excit. (au) 0.00000000 0.00044261 0.05422780 0.00039052
# Excit. (eV) 0.00000000 0.01204394 1.47561411 0.01062646
# ============ ============================= =============================
N_det = 45099
N_states = 2
N_sop = 5498
* State 1
< S^2 > = 4.513705920877384E-012
E = -154.009687274119
Variance = 0.652908437537400
PT norm = 0.202890694361830
PT2 = -0.157768511741367
rPT2 = -0.151530801768272
E+PT2 = -154.167455785861 +/- 3.129699546218655E-004
E+rPT2 = -154.161218075888 +/- 3.005960291428436E-004
* State 2
< S^2 > = 1.064393230060097E-010
E = -153.981248726394
Variance = 0.566321691273104
PT norm = 0.181969946418932
PT2 = -0.131979261771105
rPT2 = -0.127749098043822
E+PT2 = -154.113227988165 +/- 2.335633571573388E-004
E+rPT2 = -154.108997824437 +/- 2.260772473836469E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.843854772572740E-002 0.773852602067536
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.422779769598904E-002 1.47561411209017
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.222025145016573E-002 1.42098597491930
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.190686947534
Vee = 149.605679614984
Vecp = 0.000000000000000E+000
T = 154.125500451387
State 2
---------
Vnn = 99.4498196070447
Ven = -556.810771429540
Vee = 149.371555666651
Vecp = 0.000000000000000E+000
T = 154.008147429450
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1527 -154.17410596
-0.2424 -154.26078363
-0.3432 -154.16743595
-0.3356 -154.25167976
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2104 -154.11950094 0.05460502 1.48587872
-0.3244 -154.07416545 0.18661819 5.07814146
-0.3358 -154.09865263 0.06878332 1.87169008
-0.5004 -154.12363592 0.12804384 3.48425164
=========== =================== =================== ===================
* Number of unique beta determinants 17398
* Number of unique alpha determinants 17398
.. >>>>> [ RES MEM : 2.281158 GB ] [ VIRT MEM : 9.043354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.851094 s ] [ CPU TIME: 5817.480791 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 108882
* Number of threads for diagonalization 72
* Memory(Gb) 0.1959206424653530
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0096873473 0.000000 0.964E-02 -153.9812495193 0.000001 0.117E-01
2 -154.0428220739 0.000001 0.409E-03 -154.0195348479 0.000001 0.444E-03
3 -154.0434696978 0.000000 0.103E-03 -154.0206428110 0.000000 0.675E-04
4 -154.0435467686 0.000000 0.100E-04 -154.0207135362 0.000000 0.151E-04
5 -154.0435597648 0.000000 0.123E-05 -154.0207264626 0.000000 0.899E-06
6 -154.0435622309 0.000000 0.204E-06 -154.0207281685 0.000000 0.110E-06
7 -154.0435625655 0.000000 0.154E-07 -154.0207284161 0.000000 0.182E-07
8 -154.0435625947 0.000000 0.141E-08 -154.0207284570 0.000000 0.290E-08
9 -154.0435625973 0.000000 0.150E-09 -154.0207284636 0.000000 0.524E-09
10 -154.0435625976 0.000000 0.354E-10 -154.0207284648 0.000000 0.932E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.397320 GB ] [ VIRT MEM : 9.180641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.321792 s ] [ CPU TIME: 6280.897521 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.343861 GB ] [ VIRT MEM : 9.107391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.329016 s ] [ CPU TIME: 6281.409853 s ] <<<<< ..
* Energy of state 1 -154.0435625975928
* S^2 of state 1 0.1185924402606814E-09
* Energy of state 2 -154.0207284647670
* S^2 of state 2 0.5270171535871183E-11
* Saved determinants 108882
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.4177564 1.600499
# Total weight 0.4177564 3.120774
.. >>>>> [ RES MEM : 2.298199 GB ] [ VIRT MEM : 9.058559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.107777 s ] [ CPU TIME: 6333.695152 s ] <<<<< ..
* Number of generators 106735
.. >>>>> [ RES MEM : 2.298199 GB ] [ VIRT MEM : 9.058559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.108821 s ] [ CPU TIME: 6333.769591 s ] <<<<< ..
* Number of selectors 106735
* Number of comb teeth 100
* pt2_n_tasks_max 11
* PT2 Energy denominator -154.0435625975928
* PT2 Energy denominator -154.0207284647670
.. >>>>> [ RES MEM : 2.320950 GB ] [ VIRT MEM : 9.079109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.227056 s ] [ CPU TIME: 6342.143120 s ] <<<<< ..
* Number of generators 104398
.. >>>>> [ RES MEM : 2.320950 GB ] [ VIRT MEM : 9.079109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.228084 s ] [ CPU TIME: 6342.216612 s ] <<<<< ..
* Number of selectors 104398
* Number of comb teeth 100
* pt2_n_tasks_max 11
* Number of tasks 113834
* Number of fragmented tasks 3374
* Number of threads for PT2 72
* Memory (Gb) 1.203575057759881
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1665540738 0.652E-03 0.5358364454 0.0305957058 11.2249
4 -154.1668715010 0.540E-03 0.5377997594 0.0306463414 12.2735
6 -154.1671931407 0.467E-03 0.5394688461 0.0307145984 14.3600
7 -154.1674207632 0.497E-03 0.5403741728 0.0307681047 16.2140
9 -154.1669181230 0.495E-03 0.5378131620 0.0306634833 17.2856
12 -154.1668636500 0.314E-03 0.5371280923 0.0306686432 20.5329
19 -154.1667318135 0.300E-03 0.5365615061 0.0306463748 24.3099
24 -154.1667534082 0.301E-03 0.5369096831 0.0306418452 25.3499
28 -154.1668597748 0.250E-03 0.5375571213 0.0306586872 27.0669
30 -154.1668787224 0.238E-03 0.5372189152 0.0306784021 28.1827
32 -154.1668046277 0.232E-03 0.5369138560 0.0306593717 29.3090
37 -154.1668059275 0.201E-03 0.5367646638 0.0306648598 31.4220
39 -154.1668249806 0.196E-03 0.5369321600 0.0306660923 32.5761
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.780045 GB ] [ VIRT MEM : 9.291542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.104464 s ] [ CPU TIME: 8742.344129 s ] <<<<< ..
* Number of generators 106517
.. >>>>> [ RES MEM : 2.780045 GB ] [ VIRT MEM : 9.291542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.105481 s ] [ CPU TIME: 8742.416778 s ] <<<<< ..
* Number of selectors 106517
* Number of comb teeth 100
* pt2_n_tasks_max 11
* Number of tasks 122447
* Number of fragmented tasks 6381
* Number of threads for PT2 72
* Memory (Gb) 1.203679809682071
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1140744223 0.858E-03 0.4369885131 0.0213822895 10.6925
5 -154.1141539749 0.544E-03 0.4377669468 0.0213738661 12.0758
6 -154.1143000014 0.380E-03 0.4379783011 0.0214284854 13.7002
8 -154.1145717784 0.501E-03 0.4393452438 0.0214811542 16.0203
9 -154.1146677568 0.428E-03 0.4399783541 0.0214915062 17.3041
12 -154.1147062219 0.380E-03 0.4404180434 0.0215013064 19.3901
14 -154.1146433191 0.315E-03 0.4397091829 0.0214989633 20.6211
17 -154.1146919282 0.258E-03 0.4398113108 0.0215108965 21.7822
19 -154.1146689076 0.246E-03 0.4397002163 0.0215025278 23.6870
22 -154.1145510252 0.231E-03 0.4388040348 0.0214901940 26.3861
28 -154.1145891680 0.210E-03 0.4387608074 0.0215098159 28.9371
30 -154.1147145616 0.220E-03 0.4395419678 0.0215313469 30.0395
32 -154.1146616459 0.202E-03 0.4391926209 0.0215243636 31.8491
33 -154.1146555021 0.196E-03 0.4391538022 0.0215239922 33.5506
35 -154.1147394864 0.191E-03 0.4397862262 0.0215338187 34.8602
42 -154.1148296291 0.175E-03 0.4406487604 0.0215408687 36.3981
44 -154.1148703211 0.170E-03 0.4408288160 0.0215499668 37.4051
48 -154.1149124792 0.145E-03 0.4410861894 0.0215562217 38.8893
51 -154.1149568084 0.146E-03 0.4413363196 0.0215631484 41.3120
========== ================= =========== =============== =============== =================
n_d = 153982
Using pt2-matching weight in selection
# PT2 weight 0.4177564 1.600499
# Total weight 0.4177564 3.120774
.. >>>>> [ RES MEM : 2.910706 GB ] [ VIRT MEM : 9.417797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.968463 s ] [ CPU TIME: 11708.937592 s ] <<<<< ..
* Number of generators 106735
.. >>>>> [ RES MEM : 2.910706 GB ] [ VIRT MEM : 9.417797 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.969031 s ] [ CPU TIME: 11708.978292 s ] <<<<< ..
* Number of selectors 106735
* Number of comb teeth 100
* pt2_n_tasks_max 11
Using pt2-matching weight in selection
# PT2 weight 1.117744 0.6380749
# Total weight 1.117744 1.244166
* Correlation ratio 0.7880124881566726
Summary at N_det = 108882
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.04356260 -154.02072846
# Excit. (au) 0.00000000 0.02283413
# Excit. (eV) 0.00000000 0.62134865
# PT2 -0.12315104 0.00018753 -0.09426060 0.00014666
# rPT2 -0.11948941 0.00018195 -0.09227033 0.00014356
#
# E+PT2 -154.16671364 0.00018753 -154.11498906 0.00014666
# E+rPT2 -154.16305201 0.00018195 -154.11299880 0.00014356
# Excit. (au) 0.00000000 0.00026520 0.05172458 0.00023806
# Excit. (eV) 0.00000000 0.00721660 1.40749802 0.00647806
# ============ ============================= =============================
N_det = 108882
N_states = 2
N_sop = 11330
* State 1
< S^2 > = 1.185924402606814E-010
E = -154.043562597593
Variance = 0.536308110654523
PT norm = 0.175054300632792
PT2 = -0.123151044123240
rPT2 = -0.119489409676870
E+PT2 = -154.166713641716 +/- 1.875281898732863E-004
E+rPT2 = -154.163052007270 +/- 1.819524378803237E-004
* State 2
< S^2 > = 5.270171535871183E-012
E = -154.020728464767
Variance = 0.441482509515520
PT norm = 0.146867084160781
PT2 = -9.426059850625297E-002
rPT2 = -9.227033292349253E-002
E+PT2 = -154.114989063273 +/- 1.466550466426118E-004
E+rPT2 = -154.112998797691 +/- 1.435584983870694E-004
-----
Variational Energy difference (au | eV)
Delta E = 2.283413282574998E-002 0.621348645281794
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.172457844273741E-002 1.40749802010978
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.005320957911863E-002 1.36201773902791
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.159062423700
Vee = 149.533952135470
Vecp = 0.000000000000000E+000
T = 154.131728083592
State 2
---------
Vnn = 99.4498196070447
Ven = -556.840999443900
Vee = 149.327336415589
Vecp = 0.000000000000000E+000
T = 154.043114956499
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1515 -154.16989114
-0.1527 -154.16995643
-0.2424 -154.23769387
-0.3432 -154.17345811
-0.3356 -154.24154121
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1277 -154.12340421 0.04648693 1.26497436
-0.2104 -154.12094647 0.04900996 1.33362939
-0.3244 -154.09053876 0.14715511 4.00429613
-0.3358 -154.10564151 0.06781660 1.84538430
-0.5004 -154.12065351 0.12088770 3.28952322
=========== =================== =================== ===================
* Number of unique beta determinants 35811
* Number of unique alpha determinants 35811
.. >>>>> [ RES MEM : 3.028057 GB ] [ VIRT MEM : 9.537197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.036040 s ] [ CPU TIME: 11856.629293 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 262758
* Number of threads for diagonalization 72
* Memory(Gb) 0.4543863683938980
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0433058119 0.000109 0.911E-02 -154.0206796657 0.000027 0.434E-02
2 -154.0726522434 0.000007 0.181E-02 -154.0346371821 0.000001 0.441E-03
3 -154.0740651449 0.000001 0.255E-03 -154.0351245210 0.000000 0.102E-03
4 -154.0746130905 0.000001 0.201E-03 -154.0352157775 0.000000 0.858E-05
5 -154.0749647156 0.000000 0.692E-04 -154.0352305579 0.000000 0.941E-06
6 -154.0750461369 0.000000 0.724E-05 -154.0352326720 0.000000 0.160E-06
7 -154.0750565632 0.000000 0.757E-06 -154.0352330504 0.000000 0.348E-07
8 -154.0750578418 0.000000 0.722E-07 -154.0352331288 0.000000 0.637E-08
9 -154.0750580033 0.000000 0.995E-08 -154.0352331452 0.000000 0.143E-08
10 -154.0750580271 0.000000 0.135E-08 -154.0352331483 0.000000 0.261E-09
11 -154.0750580302 0.000000 0.159E-09 -154.0352331489 0.000000 0.487E-10
12 -154.0750580305 0.000000 0.182E-10 -154.0352331490 0.000000 0.864E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.368862 GB ] [ VIRT MEM : 9.903904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.180551 s ] [ CPU TIME: 13324.128440 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.216331 GB ] [ VIRT MEM : 9.727139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195.202789 s ] [ CPU TIME: 13325.725870 s ] <<<<< ..
* Energy of state 1 -154.0750580305298
* S^2 of state 1 0.1951669610666476E-10
* Energy of state 2 -154.0352331490090
* S^2 of state 2 0.6520499794884967E-11
* Saved determinants 262758
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.117744 0.6380749
# Total weight 1.117744 1.197651
.. >>>>> [ RES MEM : 3.004574 GB ] [ VIRT MEM : 9.509216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.184679 s ] [ CPU TIME: 13403.621240 s ] <<<<< ..
* Number of generators 258265
.. >>>>> [ RES MEM : 3.004574 GB ] [ VIRT MEM : 9.509216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.185575 s ] [ CPU TIME: 13403.686359 s ] <<<<< ..
* Number of selectors 258265
* Number of comb teeth 100
* pt2_n_tasks_max 26
* PT2 Energy denominator -154.0750580305298
* PT2 Energy denominator -154.0352331490090
.. >>>>> [ RES MEM : 3.091263 GB ] [ VIRT MEM : 9.598087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.378041 s ] [ CPU TIME: 13417.508609 s ] <<<<< ..
* Number of generators 249309
.. >>>>> [ RES MEM : 3.091263 GB ] [ VIRT MEM : 9.598087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.378879 s ] [ CPU TIME: 13417.569687 s ] <<<<< ..
* Number of selectors 249309
* Number of comb teeth 100
* pt2_n_tasks_max 25
* Number of tasks 273665
* Number of fragmented tasks 4294
* Number of threads for PT2 72
* Memory (Gb) 2.894613625220954
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1727486696 0.141E-03 0.4513149435 0.0228207343 21.1834
4 -154.1730421703 0.438E-03 0.4533436378 0.0228689611 23.9492
6 -154.1737510285 0.619E-03 0.4560339976 0.0230550988 30.1561
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.314236 GB ] [ VIRT MEM : 9.799572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.901465 s ] [ CPU TIME: 15689.516981 s ] <<<<< ..
* Number of generators 257647
.. >>>>> [ RES MEM : 3.314236 GB ] [ VIRT MEM : 9.799572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.902440 s ] [ CPU TIME: 15689.586548 s ] <<<<< ..
* Number of selectors 257647
* Number of comb teeth 100
* pt2_n_tasks_max 26
* Number of tasks 292732
* Number of fragmented tasks 6687
* Number of threads for PT2 72
* Memory (Gb) 2.895064218677581
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1150928576 0.183E-03 0.3929927149 0.0172670084 22.3736
4 -154.1152067775 0.244E-03 0.3936941706 0.0172738353 23.5011
5 -154.1151079075 0.188E-03 0.3931088542 0.0172642445 28.3681
7 -154.1151984623 0.226E-03 0.3932947899 0.0173032998 30.5601
9 -154.1146938487 0.369E-03 0.3908641725 0.0171914205 34.9993
12 -154.1146170475 0.394E-03 0.3900491805 0.0171909426 37.2211
15 -154.1147777875 0.356E-03 0.3908431124 0.0172178337 39.0444
17 -154.1147891202 0.365E-03 0.3910270720 0.0172121120 42.6891
20 -154.1148130556 0.296E-03 0.3910894034 0.0172153958 47.5791
24 -154.1148462823 0.294E-03 0.3911399758 0.0172262785 50.4901
26 -154.1148360284 0.274E-03 0.3909518276 0.0172294088 51.5603
28 -154.1148601704 0.268E-03 0.3912394580 0.0172274522 55.7261
32 -154.1148820849 0.242E-03 0.3913685266 0.0172307740 58.5581
34 -154.1149316049 0.224E-03 0.3917732386 0.0172341357 63.4421
41 -154.1150380778 0.200E-03 0.3925757818 0.0172484311 65.5741
42 -154.1149914531 0.201E-03 0.3923631827 0.0172381587 66.6121
44 -154.1150318205 0.197E-03 0.3925896591 0.0172465279 68.4301
45 -154.1151201481 0.199E-03 0.3929993988 0.0172663080 70.1531
47 -154.1151550203 0.195E-03 0.3933078266 0.0172679850 72.2901
50 -154.1152024846 0.174E-03 0.3935435509 0.0172781710 73.4851
53 -154.1152138842 0.170E-03 0.3937098083 0.0172766671 74.8197
60 -154.1152448196 0.154E-03 0.3938570544 0.0172845135 76.3101
62 -154.1152748488 0.151E-03 0.3940754165 0.0172881454 80.7878
69 -154.1151984064 0.150E-03 0.3935079291 0.0172784067 82.1625
74 -154.1151787209 0.148E-03 0.3934237410 0.0172729308 83.7774
77 -154.1151911285 0.148E-03 0.3933836560 0.0172791017 85.3778
80 -154.1152050077 0.143E-03 0.3935217710 0.0172797103 87.3572
========== ================= =========== =============== =============== =================
n_d = 371595
Using pt2-matching weight in selection
# PT2 weight 1.117744 0.6380749
# Total weight 1.117744 1.197651
.. >>>>> [ RES MEM : 3.885769 GB ] [ VIRT MEM : 10.043453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.012435 s ] [ CPU TIME: 22014.674994 s ] <<<<< ..
* Number of generators 258265
.. >>>>> [ RES MEM : 3.885769 GB ] [ VIRT MEM : 10.043453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.013327 s ] [ CPU TIME: 22014.739675 s ] <<<<< ..
* Number of selectors 258265
* Number of comb teeth 100
* pt2_n_tasks_max 26
Using pt2-matching weight in selection
# PT2 weight 3.163075 0.2823133
# Total weight 3.163075 0.5298954
* Correlation ratio 0.8311713803691159
Summary at N_det = 262758
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.07505803 -154.03523315
# Excit. (au) 0.00000000 0.03982488
# Excit. (eV) 0.00000000 1.08369065
# PT2 -0.09884735 0.00042103 -0.08001396 0.00014319
# rPT2 -0.09661841 0.00041154 -0.07865416 0.00014076
#
# E+PT2 -154.17390538 0.00042103 -154.11524711 0.00014319
# E+rPT2 -154.17167644 0.00041154 -154.11388731 0.00014076
# Excit. (au) 0.00000000 0.00059543 0.05865828 0.00044471
# Excit. (eV) 0.00000000 0.01620240 1.59617369 0.01210131
# ============ ============================= =============================
N_det = 262758
N_states = 2
N_sop = 24379
* State 1
< S^2 > = 1.951669610666476E-011
E = -154.075058030530
Variance = 0.457163416491649
PT norm = 0.151886591382493
PT2 = -9.884735441824113E-002
rPT2 = -9.661841241281197E-002
E+PT2 = -154.173905384948 +/- 4.210304567612987E-004
E+rPT2 = -154.171676442943 +/- 4.115365003862041E-004
* State 2
< S^2 > = 6.520499794884967E-012
E = -154.035233149009
Variance = 0.393728235985403
PT norm = 0.131485033209763
PT2 = -8.001395701659154E-002
rPT2 = -7.865415921791613E-002
E+PT2 = -154.115247106026 +/- 1.431938240105889E-004
E+rPT2 = -154.113887308227 +/- 1.407603154836561E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.982488152081487E-002 1.08369064725599
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.865827892246446E-002 1.59617369405566
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.778913471573333E-002 1.57252306630780
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.149604305395
Vee = 149.476781807432
Vecp = 0.000000000000000E+000
T = 154.147944860389
State 2
---------
Vnn = 99.4498196070447
Ven = -556.800378275553
Vee = 149.263718636477
Vecp = 0.000000000000000E+000
T = 154.051606883023
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1195 -154.20811033
-0.1515 -154.18760432
-0.1527 -154.18620265
-0.2424 -154.22578347
-0.3432 -154.17935312
-0.3356 -154.23446777
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0923 -154.11901981 0.08909052 2.42427739
-0.1277 -154.12214055 0.06546377 1.78136073
-0.2104 -154.12094811 0.06525454 1.77566706
-0.3244 -154.09717484 0.12860863 3.49962033
-0.3358 -154.10858194 0.07077118 1.92578261
-0.5004 -154.11950489 0.11496288 3.12830053
=========== =================== =================== ===================
* Number of unique beta determinants 68211
* Number of unique alpha determinants 68211
.. >>>>> [ RES MEM : 3.772770 GB ] [ VIRT MEM : 9.899380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.873461 s ] [ CPU TIME: 22427.278546 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 633179
* Number of threads for diagonalization 72
* Memory(Gb) 1.041354566812515
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0744656002 0.000106 0.708E-02 -154.0341241300 0.001198 0.252E-02
2 -154.0972788982 0.000007 0.327E-02 -154.0416696813 0.000083 0.206E-03
3 -154.0991463448 0.000002 0.605E-03 -154.0419360623 0.000012 0.461E-04
4 -154.1010480096 0.000010 0.815E-03 -154.0419833591 0.000002 0.959E-05
5 -154.1038590251 0.000012 0.288E-03 -154.0420147430 0.000001 0.873E-05
6 -154.1046696668 0.000014 0.645E-04 -154.0420544996 0.000003 0.709E-05
7 -154.1048085230 0.000008 0.120E-04 -154.0420723663 0.000003 0.225E-05
8 -154.1048320988 0.000003 0.156E-05 -154.0420764981 0.000001 0.391E-06
9 -154.1048355576 0.000001 0.246E-06 -154.0420771525 0.000000 0.833E-07
10 -154.1048360575 0.000000 0.388E-07 -154.0420772505 0.000000 0.161E-07
11 -154.1048361373 0.000000 0.556E-08 -154.0420772693 0.000000 0.254E-08
12 -154.1048361497 0.000000 0.938E-09 -154.0420772734 0.000000 0.383E-09
13 -154.1048361517 0.000000 0.146E-09 -154.0420772742 0.000000 0.634E-10
14 -154.1048361521 0.000000 0.218E-10 -154.0420772743 -0.000000 0.102E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.381889 GB ] [ VIRT MEM : 10.506916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 400.763883 s ] [ CPU TIME: 27427.405899 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.674461 GB ] [ VIRT MEM : 9.798897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 400.855723 s ] [ CPU TIME: 27433.191799 s ] <<<<< ..
* Energy of state 1 -154.1048361520611
* S^2 of state 1 0.3167684339793867E-10
* Energy of state 2 -154.0420772743259
* S^2 of state 2 -0.1253102005996676E-10
* Saved determinants 633179
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 3.163075 0.2823133
# Total weight 3.163075 0.4184456
.. >>>>> [ RES MEM : 3.551968 GB ] [ VIRT MEM : 9.674625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.263507 s ] [ CPU TIME: 27574.495718 s ] <<<<< ..
* Number of generators 623596
.. >>>>> [ RES MEM : 3.551968 GB ] [ VIRT MEM : 9.674625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.265163 s ] [ CPU TIME: 27574.615310 s ] <<<<< ..
* Number of selectors 623596
* Number of comb teeth 100
* pt2_n_tasks_max 63
* PT2 Energy denominator -154.1048361520611
* PT2 Energy denominator -154.0420772743259
.. >>>>> [ RES MEM : 3.761887 GB ] [ VIRT MEM : 9.886509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.762315 s ] [ CPU TIME: 27610.321156 s ] <<<<< ..
* Number of generators 600795
.. >>>>> [ RES MEM : 3.761887 GB ] [ VIRT MEM : 9.886509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 410.763949 s ] [ CPU TIME: 27610.438475 s ] <<<<< ..
* Number of selectors 600795
* Number of comb teeth 100
* pt2_n_tasks_max 61
* Number of tasks 659283
* Number of fragmented tasks 6148
* Number of threads for PT2 72
* Memory (Gb) 6.965618534572423
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1878828450 0.413E-03 0.4032639804 0.0183119333 44.7352
4 -154.1880835186 0.418E-03 0.4032561676 0.0183938801 51.2607
5 -154.1876994148 0.541E-03 0.4013229221 0.0183149480 52.4623
6 -154.1878588348 0.408E-03 0.4019304578 0.0183570472 55.6434
7 -154.1880061140 0.365E-03 0.4028561478 0.0183911790 70.9733
11 -154.1877608196 0.317E-03 0.4028316399 0.0182855743 71.9864
12 -154.1877742068 0.272E-03 0.4032308010 0.0182743362 84.8342
18 -154.1876477682 0.317E-03 0.4035708333 0.0182090224 86.7762
19 -154.1876261573 0.300E-03 0.4034521322 0.0182078289 92.7683
23 -154.1875281862 0.241E-03 0.4025923255 0.0182085814 94.2312
24 -154.1875673486 0.234E-03 0.4025963528 0.0182222414 102.4102
29 -154.1874402896 0.231E-03 0.4019715547 0.0181941636 109.8212
32 -154.1874397174 0.214E-03 0.4020493213 0.0181907232 113.3812
36 -154.1873012503 0.225E-03 0.4013054649 0.0181630249 116.5263
37 -154.1873889130 0.226E-03 0.4018064965 0.0181787062 117.7904
41 -154.1875137375 0.233E-03 0.4025390129 0.0181987696 124.5652
42 -154.1874361484 0.241E-03 0.4021623157 0.0181825248 133.3283
47 -154.1875081630 0.219E-03 0.4024697643 0.0181987728 135.8959
51 -154.1875583469 0.211E-03 0.4025513530 0.0182128380 142.2673
55 -154.1874988464 0.200E-03 0.4020246513 0.0182076738 144.1504
56 -154.1874833553 0.189E-03 0.4019214295 0.0182060460 148.2637
63 -154.1874501320 0.177E-03 0.4017621015 0.0181962756 149.2723
69 -154.1874702778 0.169E-03 0.4019975944 0.0181952401 155.2683
77 -154.1874830607 0.154E-03 0.4019608146 0.0182010242 158.2762
78 -154.1874835334 0.152E-03 0.4019472516 0.0182015479 160.4763
82 -154.1874742985 0.152E-03 0.4020473763 0.0181954133 162.4712
84 -154.1874546908 0.150E-03 0.4019337589 0.0181917190 164.5200
89 -154.1874312409 0.138E-03 0.4017957002 0.0181871062 165.6792
91 -154.1874004363 0.134E-03 0.4016774423 0.0181794157 167.3625
96 -154.1873592969 0.128E-03 0.4014639561 0.0181713729 171.9063
97 -154.1873685463 0.127E-03 0.4015144340 0.0181730321 173.4239
105 -154.1873822092 0.116E-03 0.4015580266 0.0181760388 177.5649
107 -154.1873973415 0.114E-03 0.4016221839 0.0181798207 179.4716
114 -154.1873255991 0.103E-03 0.4012377077 0.0181658070 182.0022
118 -154.1873445609 0.107E-03 0.4012986852 0.0181705690 194.7015
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.078167 GB ] [ VIRT MEM : 10.334007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 608.270689 s ] [ CPU TIME: 41581.880309 s ] <<<<< ..
* Number of generators 618324
.. >>>>> [ RES MEM : 4.078167 GB ] [ VIRT MEM : 10.334007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 608.272351 s ] [ CPU TIME: 41582.000223 s ] <<<<< ..
* Number of selectors 618324
* Number of comb teeth 100
* pt2_n_tasks_max 62
* Number of tasks 686229
* Number of fragmented tasks 7495
* Number of threads for PT2 72
* Memory (Gb) 6.966523481458426
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1155457846 0.886E-03 0.3714406078 0.0153916803 48.6740
4 -154.1161190604 0.787E-03 0.3747331086 0.0154916341 54.3037
5 -154.1155722816 0.776E-03 0.3707491978 0.0154213233 57.2221
6 -154.1158161574 0.678E-03 0.3706781701 0.0155201742 67.6666
8 -154.1160116808 0.807E-03 0.3716536852 0.0155631485 70.3247
9 -154.1161662809 0.721E-03 0.3728914362 0.0155869735 84.6216
15 -154.1163504695 0.574E-03 0.3746186954 0.0156002930 98.5739
21 -154.1164342907 0.473E-03 0.3751618192 0.0156143197 101.4646
27 -154.1164991724 0.391E-03 0.3760387765 0.0156049286 111.1146
30 -154.1164366586 0.353E-03 0.3753276845 0.0156057879 116.2446
32 -154.1163894005 0.333E-03 0.3749645443 0.0156008719 119.8906
35 -154.1164045723 0.319E-03 0.3748574691 0.0156110054 122.5456
37 -154.1163934504 0.301E-03 0.3748514642 0.0156064362 125.5316
39 -154.1164080838 0.286E-03 0.3748444512 0.0156107491 129.2179
41 -154.1163511708 0.277E-03 0.3744599827 0.0156032969 135.1626
42 -154.1163570580 0.270E-03 0.3745230945 0.0156036335 136.7699
43 -154.1163567194 0.264E-03 0.3744370724 0.0156063434 145.2226
48 -154.1162392514 0.232E-03 0.3736923907 0.0155887582 146.2686
54 -154.1161057350 0.221E-03 0.3729292530 0.0155649441 153.1767
58 -154.1161563315 0.204E-03 0.3733205900 0.0155701520 155.1076
61 -154.1161643990 0.199E-03 0.3733637172 0.0155715608 161.1906
63 -154.1161337654 0.194E-03 0.3731598204 0.0155668878 162.7287
67 -154.1161250206 0.177E-03 0.3729722541 0.0155694009 166.8980
73 -154.1161381513 0.164E-03 0.3731149497 0.0155695931 169.5996
82 -154.1160360896 0.147E-03 0.3727570168 0.0155440863 178.0866
83 -154.1160105870 0.148E-03 0.3725876213 0.0155403067 180.2816
86 -154.1159816679 0.146E-03 0.3723841935 0.0155357834 187.7926
100 -154.1160276725 0.136E-03 0.3727153978 0.0155421919 190.3816
103 -154.1159872586 0.134E-03 0.3725025291 0.0155342608 198.2727
115 -154.1160368704 0.124E-03 0.3727374263 0.0155455023 204.6562
120 -154.1160077492 0.122E-03 0.3725486417 0.0155411456 208.4364
========== ================= =========== =============== =============== =================
n_d = 895450
Using pt2-matching weight in selection
# PT2 weight 3.163075 0.2823133
# Total weight 3.163075 0.4184456
.. >>>>> [ RES MEM : 3.956741 GB ] [ VIRT MEM : 9.959370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 820.105418 s ] [ CPU TIME: 56572.298609 s ] <<<<< ..
* Number of generators 623596
.. >>>>> [ RES MEM : 3.956741 GB ] [ VIRT MEM : 9.959370 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 820.107116 s ] [ CPU TIME: 56572.419602 s ] <<<<< ..
* Number of selectors 623596
* Number of comb teeth 100
* pt2_n_tasks_max 63
Using pt2-matching weight in selection
# PT2 weight 2.786234 0.3204965
# Total weight 2.786234 0.4750408
* Correlation ratio 0.8618742796477361
Summary at N_det = 633179
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.10483615 -154.04207727
# Excit. (au) 0.00000000 0.06275888
# Excit. (eV) 0.00000000 1.70775671
# PT2 -0.08247510 0.00010009 -0.07391620 0.00012020
# rPT2 -0.08100390 0.00009830 -0.07278537 0.00011836
#
# E+PT2 -154.18731125 0.00010009 -154.11599348 0.00012020
# E+rPT2 -154.18584006 0.00009830 -154.11486265 0.00011836
# Excit. (au) 0.00000000 0.00014154 0.07131777 0.00015641
# Excit. (eV) 0.00000000 0.00385162 1.94065620 0.00425616
# ============ ============================= =============================
N_det = 633179
N_states = 2
N_sop = 51046
* State 1
< S^2 > = 3.167684339793867E-011
E = -154.104836152061
Variance = 0.401172182483040
PT norm = 0.134766584555182
PT2 = -8.247509917871265E-002
rPT2 = -8.100390366293411E-002
E+PT2 = -154.187311251240 +/- 1.000868627006051E-004
E+rPT2 = -154.185840055724 +/- 9.830150754420322E-005
* State 2
< S^2 > = -1.253102005996676E-011
E = -154.042077274326
Variance = 0.372539142681933
PT norm = 0.124645575583476
PT2 = -7.391620436293952E-002
rPT2 = -7.278537299517281E-002
E+PT2 = -154.115993478689 +/- 1.201958685990360E-004
E+rPT2 = -154.114862647321 +/- 1.183570125638916E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.275887773512068E-002 1.70775671481372
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.131777255089380E-002 1.94065619645696
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 7.097740840288225E-002 1.93139441262294
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.182831453133
Vee = 149.451951005286
Vecp = 0.000000000000000E+000
T = 154.176224688741
State 2
---------
Vnn = 99.4498196070447
Ven = -556.776964072956
Vee = 149.228263632527
Vecp = 0.000000000000000E+000
T = 154.056803559058
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0966 -154.25931710
-0.1195 -154.23059260
-0.1515 -154.20694021
-0.1527 -154.20405792
-0.2424 -154.22533112
-0.3432 -154.18750780
-0.3356 -154.23295188
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0787 -154.12695892 0.13235818 3.60165098
-0.0923 -154.12125243 0.10934017 2.97529872
-0.1277 -154.12234935 0.08459086 2.30183549
-0.2104 -154.12121515 0.08284277 2.25426752
-0.3244 -154.10086424 0.12446688 3.38691764
-0.3358 -154.11036827 0.07713952 2.09907419
-0.5004 -154.11912129 0.11383060 3.09748951
=========== =================== =================== ===================
* Number of unique beta determinants 149403
* Number of unique alpha determinants 149403
.. >>>>> [ RES MEM : 3.534191 GB ] [ VIRT MEM : 9.579166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 839.623840 s ] [ CPU TIME: 57931.939636 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1523017
* Number of threads for diagonalization 72
* Memory(Gb) 2.461314469575882
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1043813776 0.000234 0.520E-02 -154.0401545500 0.001014 0.153E-02
2 -154.1221673561 0.000011 0.125E-02 -154.0443788231 0.000054 0.103E-03
3 -154.1232000708 0.000006 0.225E-03 -154.0445568970 0.000006 0.312E-04
4 -154.1237441285 0.000013 0.192E-03 -154.0446182603 0.000002 0.460E-04
5 -154.1244833615 0.000026 0.141E-03 -154.0449930449 0.000050 0.327E-03
6 -154.1248657882 0.000009 0.245E-04 -154.0548329662 0.000553 0.153E-02
7 -154.1249237011 0.000003 0.344E-05 -154.0582563646 0.000151 0.219E-03
8 -154.1249316602 0.000001 0.477E-06 -154.0587356818 0.000061 0.336E-04
9 -154.1249328547 0.000000 0.887E-07 -154.0588136841 0.000024 0.738E-05
10 -154.1249330602 0.000000 0.185E-07 -154.0588287263 0.000007 0.171E-05
11 -154.1249331035 0.000000 0.405E-08 -154.0588323938 0.000002 0.383E-06
12 -154.1249331132 0.000000 0.878E-09 -154.0588332796 0.000000 0.859E-07
13 -154.1249331153 0.000000 0.168E-09 -154.0588334737 0.000000 0.178E-07
14 -154.1249331157 -0.000000 0.301E-10 -154.0588335131 0.000000 0.348E-08
1 -154.1249331157 0.000000 0.301E-10 -154.0588335131 0.000000 0.348E-08
2 -154.1249331157 0.000000 0.835E-11 -154.0588335200 0.000000 0.103E-08
3 -154.1249331157 0.000000 0.170E-11 -154.0588335223 0.000000 0.239E-09
4 -154.1249331157 0.000000 0.347E-12 -154.0588335228 0.000000 0.568E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.553318 GB ] [ VIRT MEM : 11.592041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1163.307467 s ] [ CPU TIME: 79893.757840 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.851254 GB ] [ VIRT MEM : 9.888905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1163.508010 s ] [ CPU TIME: 79902.608839 s ] <<<<< ..
* Energy of state 1 -154.1249331157386
* S^2 of state 1 0.3010557456337190E-11
* Energy of state 2 -154.0588335228377
* S^2 of state 2 0.6123433822106185E-09
* Saved determinants 1523017
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 2.786234 0.3204965
# Total weight 2.786234 0.3263275
.. >>>>> [ RES MEM : 3.546799 GB ] [ VIRT MEM : 9.500069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1185.901627 s ] [ CPU TIME: 80193.850433 s ] <<<<< ..
* Number of generators 1491322
.. >>>>> [ RES MEM : 3.546799 GB ] [ VIRT MEM : 9.500069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1185.905204 s ] [ CPU TIME: 80194.107935 s ] <<<<< ..
* Number of selectors 1491322
* Number of comb teeth 100
* pt2_n_tasks_max 150
* PT2 Energy denominator -154.1249331157386
* PT2 Energy denominator -154.0588335228377
.. >>>>> [ RES MEM : 4.073318 GB ] [ VIRT MEM : 10.028534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1187.084353 s ] [ CPU TIME: 80258.674792 s ] <<<<< ..
* Number of generators 1471616
.. >>>>> [ RES MEM : 4.073318 GB ] [ VIRT MEM : 10.028534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1187.087851 s ] [ CPU TIME: 80258.926534 s ] <<<<< ..
* Number of selectors 1471616
* Number of comb teeth 100
* pt2_n_tasks_max 148
* Number of tasks 1605921
* Number of fragmented tasks 7227
* Number of threads for PT2 72
* Memory (Gb) 9.566277087926865
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1901785733 0.131E-02 0.3389617073 0.0133035344 120.9383
4 -154.1914930431 0.157E-02 0.3445047911 0.0136099284 140.3327
5 -154.1915038588 0.117E-02 0.3460790912 0.0135644910 159.1642
6 -154.1911134792 0.106E-02 0.3432947368 0.0135170222 165.7553
7 -154.1916519180 0.101E-02 0.3453373541 0.0136537642 179.4425
8 -154.1912933067 0.822E-03 0.3433149280 0.0135846323 182.5722
9 -154.1915493338 0.726E-03 0.3449206810 0.0136264957 202.9535
12 -154.1920294307 0.629E-03 0.3471613495 0.0137363823 209.0738
15 -154.1920551848 0.546E-03 0.3476302793 0.0137287015 217.0097
18 -154.1920206186 0.489E-03 0.3478229367 0.0137095958 227.6494
19 -154.1919564504 0.467E-03 0.3473429602 0.0136998698 229.6581
20 -154.1920170711 0.447E-03 0.3476074343 0.0137132617 238.5998
24 -154.1917972549 0.381E-03 0.3466709784 0.0136597796 245.2044
25 -154.1919512433 0.397E-03 0.3476620989 0.0136847260 250.4092
26 -154.1919254413 0.382E-03 0.3474458772 0.0136816336 252.8066
27 -154.1919912951 0.374E-03 0.3478744699 0.0136938616 262.3325
28 -154.1919083583 0.369E-03 0.3474294772 0.0136779752 267.6284
29 -154.1918144352 0.369E-03 0.3467986041 0.0136642283 295.8932
33 -154.1916062703 0.328E-03 0.3454408328 0.0136328202 298.5212
34 -154.1915625040 0.321E-03 0.3451768395 0.0136254676 299.8286
35 -154.1916147269 0.316E-03 0.3453047466 0.0136403935 304.1048
36 -154.1916900240 0.318E-03 0.3457768631 0.0136527061 319.2962
41 -154.1917019467 0.289E-03 0.3456966295 0.0136602637 329.4652
43 -154.1917382885 0.281E-03 0.3458837806 0.0136670717 337.7182
47 -154.1917578967 0.258E-03 0.3459645502 0.0136707748 361.5474
54 -154.1916408903 0.229E-03 0.3451742461 0.0136558114 364.6523
59 -154.1916962444 0.220E-03 0.3453865487 0.0136692704 365.7083
61 -154.1916665949 0.215E-03 0.3451596088 0.0136657094 384.9783
62 -154.1916351342 0.214E-03 0.3449423754 0.0136611733 399.8712
63 -154.1916454009 0.210E-03 0.3449275636 0.0136655717 401.3753
69 -154.1917189373 0.182E-03 0.3453789578 0.0136774488 419.3142
93 -154.1917615391 0.135E-03 0.3455941070 0.0136873152 448.2873
107 -154.1918948103 0.125E-03 0.3464162608 0.0137094776 449.3887
108 -154.1918923010 0.124E-03 0.3463984563 0.0137090032 455.1492
119 -154.1918960685 0.123E-03 0.3463431075 0.0137122636 462.2936
122 -154.1918482328 0.124E-03 0.3460924568 0.0137029099 465.6462
125 -154.1918287244 0.123E-03 0.3459572812 0.0137003617 480.2000
129 -154.1918275313 0.123E-03 0.3459298228 0.0137004754 492.7951
131 -154.1918509801 0.122E-03 0.3460860329 0.0137041256 505.5332
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.612190 GB ] [ VIRT MEM : 11.090435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1698.474431 s ] [ CPU TIME: 116268.066898 s ] <<<<< ..
* Number of generators 1470412
.. >>>>> [ RES MEM : 4.612190 GB ] [ VIRT MEM : 11.090435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1698.477943 s ] [ CPU TIME: 116268.319326 s ] <<<<< ..
* Number of selectors 1470412
* Number of comb teeth 100
* pt2_n_tasks_max 148
* Number of tasks 1609614
* Number of fragmented tasks 7462
* Number of threads for PT2 72
* Memory (Gb) 9.566217568665742
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1361569293 0.834E-03 0.3896577526 0.0163205995 128.2101
4 -154.1348805297 0.162E-02 0.3818514961 0.0161192621 144.4586
6 -154.1344008727 0.104E-02 0.3787840010 0.0160406729 178.9469
8 -154.1338496900 0.956E-03 0.3763365922 0.0159223254 180.6697
9 -154.1336855921 0.900E-03 0.3753946258 0.0158888205 191.5716
11 -154.1333646480 0.787E-03 0.3739155536 0.0158231085 196.4019
14 -154.1334592924 0.647E-03 0.3740115830 0.0158569644 206.1106
15 -154.1333497800 0.612E-03 0.3731099104 0.0158464405 214.0756
18 -154.1334491690 0.486E-03 0.3738792327 0.0158588028 225.5692
19 -154.1335724621 0.436E-03 0.3745231331 0.0158829030 248.6816
20 -154.1338210718 0.484E-03 0.3756932473 0.0159350037 252.3364
22 -154.1339293773 0.434E-03 0.3766141101 0.0159435202 257.8497
27 -154.1338337191 0.392E-03 0.3760647953 0.0159240707 271.3756
28 -154.1338275287 0.378E-03 0.3758431731 0.0159297544 289.7419
30 -154.1338168942 0.348E-03 0.3758276261 0.0159286682 299.2162
32 -154.1337323869 0.335E-03 0.3755154308 0.0159072052 305.0147
39 -154.1335453440 0.316E-03 0.3740831207 0.0158844356 314.1796
41 -154.1334778368 0.307E-03 0.3737467707 0.0158703577 341.1796
42 -154.1334322892 0.291E-03 0.3733840036 0.0158670296 346.3536
47 -154.1334922197 0.264E-03 0.3738681506 0.0158713380 362.5156
54 -154.1336404148 0.228E-03 0.3746967404 0.0159016146 363.7995
60 -154.1335988445 0.228E-03 0.3744957510 0.0158925957 407.3926
68 -154.1336657177 0.213E-03 0.3747310028 0.0159085462 410.1272
69 -154.1336143217 0.216E-03 0.3744219886 0.0158999969 421.5556
92 -154.1337308101 0.180E-03 0.3750728661 0.0159213227 437.5306
98 -154.1337415822 0.175E-03 0.3751745395 0.0159225432 439.0536
101 -154.1338216732 0.170E-03 0.3755315328 0.0159403753 450.3166
105 -154.1338375733 0.159E-03 0.3756524394 0.0159421238 464.9906
115 -154.1338376825 0.147E-03 0.3755845040 0.0159443179 490.5243
116 -154.1338201249 0.146E-03 0.3754912997 0.0159410088 495.7097
138 -154.1338634704 0.115E-03 0.3756646110 0.0159489593 498.4784
142 -154.1338909346 0.112E-03 0.3758479924 0.0159532145 506.4005
143 -154.1339316702 0.114E-03 0.3760157818 0.0159628560 514.8079
149 -154.1339533105 0.111E-03 0.3762168974 0.0159641396 527.1362
159 -154.1339343492 0.108E-03 0.3761485639 0.0159599833 533.8397
162 -154.1339367967 0.106E-03 0.3761367734 0.0159611347 537.3695
165 -154.1339557341 0.105E-03 0.3762380730 0.0159648657 543.9519
========== ================= =========== =============== =============== =================
n_d = 2153871
Using pt2-matching weight in selection
# PT2 weight 2.786234 0.3204965
# Total weight 2.786234 0.3263275
.. >>>>> [ RES MEM : 5.075638 GB ] [ VIRT MEM : 10.961182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2249.266280 s ] [ CPU TIME: 155044.177005 s ] <<<<< ..
* Number of generators 1491322
.. >>>>> [ RES MEM : 5.075638 GB ] [ VIRT MEM : 10.961182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2249.269823 s ] [ CPU TIME: 155044.432012 s ] <<<<< ..
* Number of selectors 1491322
* Number of comb teeth 100
* pt2_n_tasks_max 150
Using pt2-matching weight in selection
# PT2 weight 1.479239 0.6729827
# Total weight 1.479239 0.6852267
* Correlation ratio 0.8884340077432137
Summary at N_det = 1523017
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12493312 -154.05883352
# Excit. (au) 0.00000000 0.06609959
# Excit. (eV) 0.00000000 1.79866224
# PT2 -0.06690001 0.00011285 -0.07514378 0.00010345
# rPT2 -0.06599567 0.00011133 -0.07396273 0.00010182
#
# E+PT2 -154.19183312 0.00011285 -154.13397730 0.00010345
# E+rPT2 -154.19092878 0.00011133 -154.13279625 0.00010182
# Excit. (au) 0.00000000 0.00015960 0.05785582 0.00015309
# Excit. (eV) 0.00000000 0.00434289 1.57433779 0.00416580
# ============ ============================= =============================
N_det = 1523017
N_states = 2
N_sop = 95637
* State 1
< S^2 > = 3.010557456337190E-012
E = -154.124933115739
Variance = 0.345927144478569
PT norm = 0.117060064718124
PT2 = -6.690000788865480E-002
rPT2 = -6.599566540820133E-002
E+PT2 = -154.191833123627 +/- 1.128529776984789E-004
E+rPT2 = -154.190928781147 +/- 1.113274510954289E-004
* State 2
< S^2 > = 6.123433822106185E-010
E = -154.058833522838
Variance = 0.376378613957595
PT norm = 0.126364956280799
PT2 = -7.514377606033354E-002
rPT2 = -7.396273160486225E-002
E+PT2 = -154.133977298898 +/- 1.034451073164165E-004
E+rPT2 = -154.132796254443 +/- 1.018192471740729E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.609959290088341E-002 1.79866224025492
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.785582472920467E-002 1.57433779471638
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.813252670421321E-002 1.58186724190977
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.209618780261
Vee = 149.429256484251
Vecp = 0.000000000000000E+000
T = 154.205609573227
State 2
---------
Vnn = 99.4498196070447
Ven = -556.964445429947
Vee = 149.313079305333
Vecp = 0.000000000000000E+000
T = 154.142712994732
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0810 -154.21330541
-0.0966 -154.23402094
-0.1195 -154.22783989
-0.1515 -154.21262463
-0.1527 -154.20995382
-0.2424 -154.22396401
-0.3432 -154.19308116
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0728 -153.00619085 1.20711456 32.84727311
-0.0787 -154.21576040 0.01826054 0.49689476
-0.0923 -154.15877170 0.06906819 1.87944193
-0.1277 -154.13757071 0.07505392 2.04232207
-0.2104 -154.12920018 0.08075364 2.19741941
-0.3244 -154.10846905 0.11549496 3.14277924
-0.3358 -154.11664909 0.07643207 2.07982332
=========== =================== =================== ===================
* Number of unique beta determinants 335840
* Number of unique alpha determinants 335840
.. >>>>> [ RES MEM : 4.507771 GB ] [ VIRT MEM : 10.928226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2320.064718 s ] [ CPU TIME: 159951.255123 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3674013
* Number of threads for diagonalization 72
* Memory(Gb) 5.864736396819353
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1239837191 0.000522 0.297E-02 -154.0582676508 0.000095 0.313E-02
2 -154.1332761523 0.000065 0.503E-03 -154.0691105736 0.000008 0.520E-03
3 -154.1337945315 0.000020 0.624E-04 -154.0695738046 0.000003 0.839E-04
4 -154.1339006222 0.000008 0.129E-04 -154.0696925116 0.000001 0.129E-04
5 -154.1339256945 0.000002 0.227E-05 -154.0697237163 0.000001 0.264E-05
6 -154.1339317823 0.000001 0.549E-06 -154.0697308197 0.000000 0.801E-06
7 -154.1339334275 0.000000 0.173E-06 -154.0697340063 0.000000 0.660E-06
8 -154.1339339097 0.000000 0.314E-07 -154.0697370566 0.000000 0.333E-06
9 -154.1339339892 0.000000 0.532E-08 -154.0697378645 0.000000 0.576E-07
10 -154.1339340025 0.000000 0.980E-09 -154.0697379896 0.000000 0.132E-07
11 -154.1339340049 0.000000 0.164E-09 -154.0697380100 0.000000 0.258E-08
12 -154.1339340053 0.000000 0.337E-10 -154.0697380141 0.000000 0.612E-09
13 -154.1339340054 0.000000 0.852E-11 -154.0697380152 0.000000 0.127E-09
14 -154.1339340054 0.000000 0.229E-11 -154.0697380154 0.000000 0.316E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 9.547974 GB ] [ VIRT MEM : 15.947319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3293.675626 s ] [ CPU TIME: 225653.512022 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.442146 GB ] [ VIRT MEM : 11.840862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3294.104067 s ] [ CPU TIME: 225660.127151 s ] <<<<< ..
* Energy of state 1 -154.1339340054285
* S^2 of state 1 0.1016839108561949E-10
* Energy of state 2 -154.0697380154339
* S^2 of state 2 0.1572005578308413E-09
* Saved determinants 3674013
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.479239 0.6729827
# Total weight 1.479239 0.6876853
.. >>>>> [ RES MEM : 4.802231 GB ] [ VIRT MEM : 11.214180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3349.183273 s ] [ CPU TIME: 226302.757559 s ] <<<<< ..
* Number of generators 3621568
.. >>>>> [ RES MEM : 4.802231 GB ] [ VIRT MEM : 11.214180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3349.191465 s ] [ CPU TIME: 226303.346600 s ] <<<<< ..
* Number of selectors 3621568
* Number of comb teeth 100
* pt2_n_tasks_max 363
* PT2 Energy denominator -154.1339340054285
* PT2 Energy denominator -154.0697380154339
.. >>>>> [ RES MEM : 6.048485 GB ] [ VIRT MEM : 12.464199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3352.093703 s ] [ CPU TIME: 226429.642610 s ] <<<<< ..
* Number of generators 3590662
.. >>>>> [ RES MEM : 6.048485 GB ] [ VIRT MEM : 12.464199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3352.101371 s ] [ CPU TIME: 226429.650204 s ] <<<<< ..
* Number of selectors 3590662
* Number of comb teeth 100
* pt2_n_tasks_max 360
* Number of tasks 3862757
* Number of fragmented tasks 7697
* Number of threads for PT2 72
* Memory (Gb) 10.13246228076517
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1937274865 0.225E-02 0.3193905030 0.0118056157 328.7824
4 -154.1933509922 0.160E-02 0.3166062811 0.0117480141 395.1574
5 -154.1924695332 0.152E-02 0.3124010876 0.0115656730 447.0794
6 -154.1924850171 0.125E-02 0.3119439056 0.0115892332 477.0404
8 -154.1923341721 0.984E-03 0.3120181706 0.0115316893 561.7465
9 -154.1924883383 0.871E-03 0.3125499291 0.0115712376 599.7985
14 -154.1935601770 0.736E-03 0.3181636427 0.0117849477 634.0035
17 -154.1937041546 0.649E-03 0.3187571733 0.0118154071 680.9367
19 -154.1935657503 0.569E-03 0.3181069771 0.0117852406 716.5315
22 -154.1933938231 0.489E-03 0.3175255915 0.0117428085 756.5716
27 -154.1933550059 0.404E-03 0.3169570178 0.0117454027 821.5445
28 -154.1933921732 0.391E-03 0.3171329240 0.0117542180 834.1737
30 -154.1935001098 0.373E-03 0.3176387999 0.0117768365 867.3945
32 -154.1934129048 0.355E-03 0.3171792004 0.0117589779 941.9225
35 -154.1934025556 0.351E-03 0.3171477980 0.0117552958 962.1555
42 -154.1933283604 0.305E-03 0.3168616896 0.0117350305 997.4563
43 -154.1933047105 0.299E-03 0.3167335605 0.0117302773 1033.6236
48 -154.1933271002 0.264E-03 0.3168698899 0.0117349441 1035.4084
52 -154.1932775746 0.251E-03 0.3167445142 0.0117225138 1072.3508
55 -154.1933649355 0.236E-03 0.3173697394 0.0117344069 1082.5814
58 -154.1933677152 0.217E-03 0.3173681218 0.0117349116 1109.3456
62 -154.1933530978 0.221E-03 0.3171808426 0.0117356292 1122.2115
63 -154.1933165840 0.220E-03 0.3169839038 0.0117287310 1196.8746
93 -154.1930597168 0.181E-03 0.3153932471 0.0116846852 1214.7354
96 -154.1930792236 0.177E-03 0.3154247864 0.0116904768 1227.7695
98 -154.1930609475 0.175E-03 0.3152927109 0.0116882868 1259.5137
109 -154.1930886513 0.165E-03 0.3153700818 0.0116959450 1264.4576
111 -154.1930795054 0.162E-03 0.3153907682 0.0116922280 1279.9009
114 -154.1930487918 0.164E-03 0.3152302967 0.0116862110 1283.8302
118 -154.1930265711 0.163E-03 0.3151198112 0.0116816135 1298.7858
120 -154.1930142180 0.164E-03 0.3150298156 0.0116802853 1325.4021
126 -154.1929348216 0.157E-03 0.3146172507 0.0116644322 1369.2039
128 -154.1929356022 0.152E-03 0.3146844353 0.0116624469 1374.1491
142 -154.1929671142 0.140E-03 0.3148240516 0.0116686867 1387.4418
146 -154.1929466936 0.137E-03 0.3147290461 0.0116645159 1397.9824
147 -154.1929450226 0.136E-03 0.3147189223 0.0116641576 1410.0578
153 -154.1929798816 0.134E-03 0.3149032771 0.0116711223 1437.5650
155 -154.1929911664 0.132E-03 0.3149494919 0.0116738121 1449.9730
159 -154.1929706928 0.131E-03 0.3148296355 0.0116703085 1452.5748
160 -154.1929798112 0.130E-03 0.3149036900 0.0116713373 1454.6733
163 -154.1929874942 0.127E-03 0.3148773302 0.0116749880 1460.5479
165 -154.1929847513 0.126E-03 0.3148501920 0.0116748708 1476.9191
168 -154.1930216686 0.125E-03 0.3150635752 0.0116814018 1477.9556
171 -154.1930353740 0.121E-03 0.3151468016 0.0116837280 1485.4655
172 -154.1930405474 0.121E-03 0.3151828264 0.0116844498 1511.3514
175 -154.1930233126 0.120E-03 0.3150919525 0.0116810906 1517.3687
182 -154.1930421363 0.117E-03 0.3151895180 0.0116849549 1525.4036
183 -154.1930283625 0.117E-03 0.3150996774 0.0116828137 1538.8373
190 -154.1929982342 0.114E-03 0.3149555239 0.0116764708 1540.7715
192 -154.1930127850 0.114E-03 0.3150317577 0.0116793809 1549.2018
195 -154.1930164790 0.111E-03 0.3150194743 0.0116807199 1561.5308
201 -154.1929907991 0.109E-03 0.3148331035 0.0116772035 1568.0913
205 -154.1929917355 0.107E-03 0.3149289843 0.0116744078 1572.4504
208 -154.1929874429 0.107E-03 0.3149183163 0.0116730446 1576.4029
209 -154.1929816676 0.106E-03 0.3149031767 0.0116715998 1586.2477
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.657585 GB ] [ VIRT MEM : 13.639599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4952.168204 s ] [ CPU TIME: 338479.312433 s ] <<<<< ..
* Number of generators 3582508
.. >>>>> [ RES MEM : 6.657585 GB ] [ VIRT MEM : 13.639599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4952.176088 s ] [ CPU TIME: 338479.320242 s ] <<<<< ..
* Number of selectors 3582508
* Number of comb teeth 100
* pt2_n_tasks_max 359
* Number of tasks 3867127
* Number of fragmented tasks 8117
* Number of threads for PT2 72
* Memory (Gb) 10.13202078327537
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1337297323 0.270E-02 0.3322110893 0.0130211969 372.1355
5 -154.1335992947 0.146E-02 0.3314346674 0.0130034793 423.9187
6 -154.1342560033 0.124E-02 0.3348353930 0.0131358229 478.1311
7 -154.1344384484 0.106E-02 0.3347161976 0.0132205616 491.6086
8 -154.1341909201 0.932E-03 0.3330803446 0.0131828603 570.6275
12 -154.1350155569 0.716E-03 0.3384432892 0.0133142673 611.6405
14 -154.1350114202 0.648E-03 0.3386404511 0.0133038435 618.7235
15 -154.1350514411 0.604E-03 0.3388501572 0.0133111688 631.6815
17 -154.1348152873 0.540E-03 0.3377752965 0.0132587727 637.4971
19 -154.1348505512 0.502E-03 0.3380501729 0.0132617746 728.2335
22 -154.1350954001 0.461E-03 0.3394508302 0.0133069306 731.7445
23 -154.1349894909 0.453E-03 0.3388736138 0.0132880100 774.8490
25 -154.1349780231 0.444E-03 0.3386798538 0.0132914182 780.7640
26 -154.1348682833 0.440E-03 0.3381835857 0.0132678782 802.9820
27 -154.1348983852 0.425E-03 0.3384079453 0.0132719484 811.8066
28 -154.1349673943 0.415E-03 0.3387684772 0.0132856312 861.0975
30 -154.1348917096 0.395E-03 0.3384538222 0.0132686928 925.2050
31 -154.1350545093 0.380E-03 0.3394131265 0.0132972069 960.1985
32 -154.1350499235 0.368E-03 0.3394250772 0.0132953799 973.0447
42 -154.1351487976 0.336E-03 0.3400236112 0.0133112357 1020.9486
43 -154.1351454325 0.328E-03 0.3399291817 0.0133134192 1030.8970
47 -154.1351584377 0.314E-03 0.3401294425 0.0133126010 1059.0345
50 -154.1350821187 0.319E-03 0.3394612163 0.0133082295 1123.7056
62 -154.1350321414 0.283E-03 0.3391250745 0.0133016978 1134.6142
65 -154.1350119980 0.265E-03 0.3389945783 0.0132991967 1162.8980
68 -154.1350300775 0.256E-03 0.3390756857 0.0133030043 1183.9385
71 -154.1350236890 0.251E-03 0.3389828255 0.0133039343 1245.2561
93 -154.1349831425 0.199E-03 0.3386193609 0.0132998228 1248.2935
97 -154.1350247978 0.198E-03 0.3387588523 0.0133103904 1255.0855
100 -154.1350112438 0.190E-03 0.3387795413 0.0133055304 1273.3337
101 -154.1349880374 0.189E-03 0.3386579700 0.0133011776 1276.7257
105 -154.1349310540 0.188E-03 0.3382673400 0.0132935065 1281.7137
107 -154.1349106578 0.185E-03 0.3381488271 0.0132897337 1314.1048
115 -154.1348356043 0.176E-03 0.3378154976 0.0132724569 1315.9555
118 -154.1348172403 0.173E-03 0.3377401045 0.0132682413 1319.8491
119 -154.1348187897 0.171E-03 0.3378343055 0.0132662125 1322.9885
122 -154.1348672815 0.170E-03 0.3380448831 0.0132774851 1337.1081
123 -154.1348487335 0.170E-03 0.3379543395 0.0132735622 1377.8965
124 -154.1348463019 0.169E-03 0.3379127467 0.0132741376 1384.4989
137 -154.1347519105 0.157E-03 0.3373919861 0.0132567985 1415.1915
141 -154.1347645929 0.152E-03 0.3374660283 0.0132587451 1417.5305
142 -154.1347580349 0.151E-03 0.3374049716 0.0132582172 1423.8475
149 -154.1346790071 0.144E-03 0.3369102754 0.0132452045 1428.9997
150 -154.1346889285 0.143E-03 0.3369711337 0.0132469835 1448.0795
151 -154.1346870539 0.142E-03 0.3369811709 0.0132461268 1466.5000
154 -154.1346821675 0.140E-03 0.3369444563 0.0132455241 1468.5445
155 -154.1346747686 0.139E-03 0.3369100816 0.0132439329 1480.2085
160 -154.1347059571 0.137E-03 0.3371364315 0.0132481891 1485.2785
163 -154.1346646197 0.134E-03 0.3368879818 0.0132412784 1497.7126
167 -154.1346820409 0.133E-03 0.3369984906 0.0132440818 1506.7237
168 -154.1346716040 0.133E-03 0.3369507851 0.0132418391 1527.5795
171 -154.1346554954 0.127E-03 0.3368605224 0.0132386332 1533.9415
172 -154.1346636723 0.127E-03 0.3369025758 0.0132403416 1546.9096
174 -154.1346480065 0.126E-03 0.3368099684 0.0132375186 1551.6264
181 -154.1346412620 0.121E-03 0.3367599292 0.0132366251 1553.1136
186 -154.1346583691 0.117E-03 0.3369208953 0.0132380729 1575.5400
191 -154.1347085325 0.117E-03 0.3370606452 0.0132513266 1578.0655
192 -154.1347047474 0.116E-03 0.3370337119 0.0132508500 1579.3935
193 -154.1346920765 0.116E-03 0.3369567870 0.0132486786 1589.2082
194 -154.1346755371 0.117E-03 0.3368614351 0.0132456287 1591.9464
195 -154.1346732258 0.116E-03 0.3368413728 0.0132455282 1603.4888
========== ================= =========== =============== =============== =================
n_d = 5195839
Using pt2-matching weight in selection
# PT2 weight 1.479239 0.6729827
# Total weight 1.479239 0.6876853
.. >>>>> [ RES MEM : 7.163029 GB ] [ VIRT MEM : 13.358479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6577.914838 s ] [ CPU TIME: 452349.076880 s ] <<<<< ..
* Number of generators 3621568
.. >>>>> [ RES MEM : 7.163029 GB ] [ VIRT MEM : 13.358479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6577.922817 s ] [ CPU TIME: 452349.084786 s ] <<<<< ..
* Number of selectors 3621568
* Number of comb teeth 100
* pt2_n_tasks_max 363
Using pt2-matching weight in selection
# PT2 weight 0.8177595 1.222854
# Total weight 0.8177595 1.249569
* Correlation ratio 0.9015713614164076
Summary at N_det = 3674013
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13393401 -154.06973802
# Excit. (au) 0.00000000 0.06419599
# Excit. (eV) 0.00000000 1.74686255
# PT2 -0.05903972 0.00010652 -0.06493976 0.00011556
# rPT2 -0.05835865 0.00010529 -0.06409081 0.00011405
#
# E+PT2 -154.19297373 0.00010652 -154.13467778 0.00011556
# E+rPT2 -154.19229265 0.00010529 -154.13382882 0.00011405
# Excit. (au) 0.00000000 0.00015065 0.05829595 0.00015717
# Excit. (eV) 0.00000000 0.00409927 1.58631422 0.00427671
# ============ ============================= =============================
N_det = 3674013
N_states = 2
N_sop = 175937
* State 1
< S^2 > = 1.016839108561949E-011
E = -154.133934005428
Variance = 0.314845675624845
PT norm = 0.108030094115474
PT2 = -5.903972370928543E-002
rPT2 = -5.835864902380364E-002
E+PT2 = -154.192973729138 +/- 1.065222711229785E-004
E+rPT2 = -154.192292654452 +/- 1.052934438564566E-004
* State 2
< S^2 > = 1.572005578308413E-010
E = -154.069738015434
Variance = 0.336870955042996
PT norm = 0.115091931253139
PT2 = -6.493976357420540E-002
rPT2 = -6.409080696238793E-002
E+PT2 = -154.134677779008 +/- 1.155601553002065E-004
E+rPT2 = -154.133828822396 +/- 1.140494390224569E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.419598999454479E-002 1.74686254652300
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.829595012962481E-002 1.58631422155913
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.846383205596339E-002 1.59088252324564
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.223544065904
Vee = 149.415830037345
Vecp = 0.000000000000000E+000
T = 154.223960416086
State 2
---------
Vnn = 99.4498196070447
Ven = -556.967092460459
Vee = 149.284682557483
Vecp = 0.000000000000000E+000
T = 154.162852280498
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0660 -154.20271476
-0.0810 -154.20970690
-0.0966 -154.22537776
-0.1195 -154.22404627
-0.1515 -154.21355806
-0.1527 -154.21134669
-0.2424 -154.22230222
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0740 -154.14053249 0.06218227 1.69206643
-0.0728 -154.18920110 0.02050580 0.55799147
-0.0787 -154.21187702 0.01350074 0.36737390
-0.0923 -154.17657068 0.04747559 1.29187721
-0.1277 -154.14702927 0.06652879 1.81034120
-0.2104 -154.13441647 0.07693022 2.09337866
-0.3244 -154.11406010 0.10824212 2.94541940
=========== =================== =================== ===================
* Number of unique beta determinants 680270
* Number of unique alpha determinants 680270
.. >>>>> [ RES MEM : 7.114628 GB ] [ VIRT MEM : 14.097641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6889.616962 s ] [ CPU TIME: 473954.537360 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 8860823
* Number of threads for diagonalization 72
* Memory(Gb) 13.76100085303187
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1337397507 0.000094 0.163E-02 -154.0695864749 0.000078 0.194E-02
2 -154.1404873076 0.000006 0.204E-03 -154.0772842418 0.000006 0.307E-03
3 -154.1406876412 0.000002 0.229E-04 -154.0775306737 0.000002 0.347E-04
4 -154.1407241665 0.000000 0.207E-05 -154.0775818892 0.000000 0.259E-05
5 -154.1407290718 0.000000 0.569E-06 -154.0775883129 0.000000 0.784E-06
6 -154.1407302246 0.000000 0.116E-06 -154.0775896771 0.000000 0.150E-06
7 -154.1407305566 0.000000 0.397E-07 -154.0775900358 0.000000 0.371E-07
8 -154.1407307504 0.000000 0.225E-07 -154.0775901876 0.000000 0.252E-07
9 -154.1407308256 0.000000 0.622E-08 -154.0775902985 0.000000 0.160E-07
10 -154.1407308404 0.000000 0.121E-08 -154.0775903335 0.000000 0.501E-08
11 -154.1407308432 0.000000 0.204E-09 -154.0775903429 0.000000 0.889E-09
12 -154.1407308437 0.000000 0.379E-10 -154.0775903448 0.000000 0.168E-09
13 -154.1407308438 0.000000 0.994E-11 -154.0775903451 0.000000 0.491E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.015572 GB ] [ VIRT MEM : 24.379398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10934.055254 s ] [ CPU TIME: 751281.798808 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.245026 GB ] [ VIRT MEM : 14.211414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10935.078091 s ] [ CPU TIME: 751288.597983 s ] <<<<< ..
* Energy of state 1 -154.1407308437547
* S^2 of state 1 0.1013774031379030E-09
* Energy of state 2 -154.0775903451318
* S^2 of state 2 0.5682334395327018E-09
* Saved determinants 8860823
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8177595 1.222854
# Total weight 0.8177595 1.253395
.. >>>>> [ RES MEM : 7.151863 GB ] [ VIRT MEM : 13.498245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11068.067107 s ] [ CPU TIME: 752742.717414 s ] <<<<< ..
* Number of generators 8751509
.. >>>>> [ RES MEM : 7.151863 GB ] [ VIRT MEM : 13.498245 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11068.086349 s ] [ CPU TIME: 752744.099615 s ] <<<<< ..
* Number of selectors 8751509
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1407308437547
* PT2 Energy denominator -154.0775903451318
.. >>>>> [ RES MEM : 10.197330 GB ] [ VIRT MEM : 16.548069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11075.455175 s ] [ CPU TIME: 753019.967806 s ] <<<<< ..
* Number of generators 8682392
.. >>>>> [ RES MEM : 10.197330 GB ] [ VIRT MEM : 16.548069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11075.473377 s ] [ CPU TIME: 753019.985903 s ] <<<<< ..
* Number of selectors 8682392
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 8976540
* Number of fragmented tasks 7906
* Number of threads for PT2 72
* Memory (Gb) 11.47813018351793
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1931034681 0.120E-02 0.2833129444 0.0102042649 556.6921
4 -154.1922089103 0.131E-02 0.2779774543 0.0100425181 723.6534
5 -154.1920096431 0.102E-02 0.2771427442 0.0099947553 792.9329
6 -154.1922634827 0.876E-03 0.2781789926 0.0100543419 871.8986
7 -154.1929884290 0.995E-03 0.2825384779 0.0101816536 887.4692
8 -154.1929831817 0.862E-03 0.2829256644 0.0101652173 1017.9871
9 -154.1929156547 0.754E-03 0.2824564198 0.0101589577 1064.8284
12 -154.1929066723 0.664E-03 0.2827734783 0.0101470961 1153.9009
13 -154.1927529039 0.656E-03 0.2820246413 0.0101154453 1172.6602
14 -154.1928307799 0.611E-03 0.2824212614 0.0101316997 1271.2127
19 -154.1928758693 0.478E-03 0.2829903243 0.0101298050 1354.1079
20 -154.1928110870 0.458E-03 0.2826691650 0.0101161026 1435.2691
22 -154.1931757065 0.474E-03 0.2845448948 0.0101877524 1438.8409
25 -154.1932837383 0.428E-03 0.2853937025 0.0101977816 1496.6086
27 -154.1933843649 0.406E-03 0.2859965460 0.0102146131 1556.5763
28 -154.1934643572 0.400E-03 0.2867041079 0.0102224785 1617.6080
29 -154.1934347141 0.387E-03 0.2864772951 0.0102185173 1723.1980
31 -154.1933707598 0.336E-03 0.2861400667 0.0102055726 1730.4647
33 -154.1934780129 0.329E-03 0.2868139263 0.0102216049 1772.4249
34 -154.1934759101 0.319E-03 0.2868828158 0.0102187167 1821.7026
36 -154.1935613406 0.314E-03 0.2873356546 0.0102339946 1867.5831
40 -154.1935975447 0.291E-03 0.2876357487 0.0102363310 1872.3060
41 -154.1935687938 0.286E-03 0.2874443184 0.0102320956 1918.7692
42 -154.1935241541 0.282E-03 0.2871451521 0.0102247697 1959.4489
43 -154.1935263532 0.276E-03 0.2871127943 0.0102263404 2055.5629
47 -154.1935710359 0.262E-03 0.2873311456 0.0102349834 2059.2522
48 -154.1936471297 0.268E-03 0.2877405974 0.0102492766 2108.9121
49 -154.1936384925 0.259E-03 0.2877556759 0.0102455724 2110.7148
51 -154.1936759201 0.252E-03 0.2879896407 0.0102507930 2146.2101
54 -154.1936537840 0.238E-03 0.2877047629 0.0102509804 2186.2420
60 -154.1937324884 0.219E-03 0.2883407870 0.0102584863 2194.0646
61 -154.1936909863 0.219E-03 0.2880610364 0.0102522075 2243.6323
62 -154.1936818644 0.216E-03 0.2880322006 0.0102497262 2260.6685
63 -154.1936777989 0.212E-03 0.2880364480 0.0102481311 2268.2434
65 -154.1937091928 0.211E-03 0.2881789137 0.0102550989 2330.0055
68 -154.1936853999 0.200E-03 0.2881854093 0.0102460395 2389.2562
80 -154.1936893366 0.182E-03 0.2881898590 0.0102485206 2405.2044
83 -154.1937162415 0.180E-03 0.2883402174 0.0102532384 2412.0492
85 -154.1937090828 0.178E-03 0.2882801796 0.0102523144 2448.5596
87 -154.1936599353 0.177E-03 0.2879559204 0.0102445932 2450.1172
89 -154.1936319546 0.169E-03 0.2877711637 0.0102401800 2454.1438
90 -154.1936134392 0.168E-03 0.2876750135 0.0102366478 2456.8840
91 -154.1936192756 0.166E-03 0.2877255840 0.0102373218 2497.4481
95 -154.1935894259 0.161E-03 0.2875876937 0.0102304409 2528.4916
97 -154.1936036419 0.158E-03 0.2876898078 0.0102322668 2533.9345
99 -154.1936292951 0.154E-03 0.2877775356 0.0102389063 2538.2514
100 -154.1936650972 0.157E-03 0.2879817644 0.0102453531 2556.6167
103 -154.1936576387 0.154E-03 0.2879705498 0.0102431800 2559.2563
104 -154.1936603242 0.152E-03 0.2879910918 0.0102433674 2578.1390
105 -154.1936472966 0.151E-03 0.2879302243 0.0102405162 2585.6727
107 -154.1936530479 0.149E-03 0.2879387716 0.0102420739 2622.3617
111 -154.1935980115 0.148E-03 0.2876745203 0.0102308076 2627.4583
113 -154.1935728609 0.146E-03 0.2875552258 0.0102257129 2632.2512
114 -154.1935785859 0.149E-03 0.2875491216 0.0102282106 2634.8403
115 -154.1936088766 0.151E-03 0.2877278890 0.0102335748 2644.9967
117 -154.1936311554 0.149E-03 0.2878572573 0.0102373925 2663.2399
120 -154.1936096365 0.147E-03 0.2876870592 0.0102348747 2690.9715
121 -154.1936304901 0.147E-03 0.2878072852 0.0102388927 2704.0755
122 -154.1936530533 0.148E-03 0.2879681566 0.0102422555 2714.0716
124 -154.1936474276 0.143E-03 0.2879548688 0.0102406093 2717.5685
125 -154.1936581934 0.143E-03 0.2880378213 0.0102419120 2756.8676
126 -154.1936417817 0.142E-03 0.2879615814 0.0102384651 2803.0557
135 -154.1935640936 0.136E-03 0.2874995232 0.0102248918 2818.9773
137 -154.1935778042 0.134E-03 0.2875967071 0.0102265592 2851.4848
139 -154.1935693581 0.132E-03 0.2875399139 0.0102249995 2867.2448
142 -154.1935483545 0.131E-03 0.2874690071 0.0102196710 2869.7415
143 -154.1935465257 0.131E-03 0.2873816855 0.0102220181 2900.6827
146 -154.1935980117 0.132E-03 0.2876516286 0.0102319872 2913.4759
148 -154.1936155929 0.133E-03 0.2877115903 0.0102363406 2926.1949
149 -154.1936246486 0.132E-03 0.2877498566 0.0102384901 2940.5623
151 -154.1936165672 0.131E-03 0.2876883870 0.0102375348 2952.2614
152 -154.1936369431 0.131E-03 0.2877926890 0.0102414485 2961.3425
153 -154.1936324435 0.130E-03 0.2877639557 0.0102405486 2968.2418
155 -154.1936357727 0.129E-03 0.2877574639 0.0102419136 3001.0728
159 -154.1936200893 0.129E-03 0.2876676020 0.0102392322 3006.9910
160 -154.1936229476 0.128E-03 0.2876917372 0.0102395465 3015.6913
161 -154.1936270220 0.128E-03 0.2877196263 0.0102401650 3017.0497
163 -154.1936397136 0.127E-03 0.2878106968 0.0102419426 3045.4930
165 -154.1936279158 0.126E-03 0.2877061820 0.0102411087 3069.9576
168 -154.1936787258 0.128E-03 0.2879915813 0.0102504493 3082.4188
171 -154.1936805055 0.128E-03 0.2880284453 0.0102498832 3115.0565
172 -154.1936933936 0.128E-03 0.2880944317 0.0102524040 3117.0170
175 -154.1937060005 0.126E-03 0.2881726300 0.0102548964 3120.5239
176 -154.1937054313 0.126E-03 0.2881772046 0.0102546236 3145.0270
177 -154.1937086538 0.125E-03 0.2882074225 0.0102548489 3180.6192
186 -154.1936820372 0.122E-03 0.2880419782 0.0102504825 3214.3037
191 -154.1936881845 0.118E-03 0.2880655818 0.0102518344 3262.0909
197 -154.1937460779 0.122E-03 0.2884160547 0.0102618343 3273.0310
202 -154.1937842820 0.121E-03 0.2886916249 0.0102671363 3275.6286
203 -154.1937812787 0.120E-03 0.2886876241 0.0102661580 3286.4303
207 -154.1938042741 0.115E-03 0.2887633032 0.0102721254 3310.5692
214 -154.1938109220 0.116E-03 0.2887920506 0.0102735765 3332.3512
217 -154.1938148482 0.114E-03 0.2888084629 0.0102745604 3366.2521
221 -154.1937906763 0.114E-03 0.2886936982 0.0102695697 3368.7610
224 -154.1937976401 0.113E-03 0.2887485493 0.0102704665 3375.7264
226 -154.1937924368 0.112E-03 0.2887339516 0.0102690486 3381.4803
227 -154.1937992273 0.112E-03 0.2887685438 0.0102703827 3397.2491
228 -154.1938118747 0.112E-03 0.2888366842 0.0102728828 3430.3020
234 -154.1938557691 0.111E-03 0.2891024712 0.0102804126 3431.8263
235 -154.1938639790 0.111E-03 0.2891465276 0.0102820477 3432.8882
236 -154.1938594633 0.111E-03 0.2891275277 0.0102809885 3434.9384
241 -154.1938264627 0.110E-03 0.2889364509 0.0102750235 3451.3746
244 -154.1938221000 0.110E-03 0.2889209365 0.0102740378 3479.4850
250 -154.1938368782 0.109E-03 0.2889914277 0.0102767521 3481.6939
251 -154.1938252262 0.109E-03 0.2889220126 0.0102747391 3506.8868
254 -154.1938192621 0.109E-03 0.2888858588 0.0102736542 3510.1679
257 -154.1938310624 0.106E-03 0.2889948262 0.0102745059 3519.9012
258 -154.1938314118 0.105E-03 0.2890100672 0.0102741480 3546.2050
266 -154.1938125607 0.102E-03 0.2889044372 0.0102706073 3580.1634
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 10.642220 GB ] [ VIRT MEM : 17.037281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14689.083019 s ] [ CPU TIME: 1003107.194243 s ] <<<<< ..
* Number of generators 8673124
.. >>>>> [ RES MEM : 10.642220 GB ] [ VIRT MEM : 17.037281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14689.101825 s ] [ CPU TIME: 1003107.212951 s ] <<<<< ..
* Number of selectors 8673124
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 8985778
* Number of fragmented tasks 8488
* Number of threads for PT2 72
* Memory (Gb) 11.47767202362418
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1350336249 0.434E-03 0.3056979378 0.0113932261 660.8961
4 -154.1364120647 0.146E-02 0.3120075952 0.0117145916 663.2286
5 -154.1357878071 0.124E-02 0.3085529210 0.0116032730 750.4893
6 -154.1356402983 0.879E-03 0.3079058245 0.0115747544 814.0710
7 -154.1354735823 0.748E-03 0.3068803362 0.0115428457 928.3498
8 -154.1350888991 0.757E-03 0.3050129938 0.0114655825 993.4797
9 -154.1353915813 0.699E-03 0.3065754742 0.0115254054 1143.0769
12 -154.1346826590 0.743E-03 0.3034196398 0.0113668424 1162.7029
13 -154.1349693757 0.737E-03 0.3054651027 0.0114094105 1206.7528
14 -154.1350083077 0.671E-03 0.3057669701 0.0114114223 1232.5808
15 -154.1351408404 0.639E-03 0.3065192155 0.0114363462 1288.7695
18 -154.1348954980 0.594E-03 0.3048079411 0.0114004065 1326.8567
19 -154.1347854984 0.543E-03 0.3041553000 0.0113800599 1401.0578
20 -154.1347284945 0.518E-03 0.3039393662 0.0113652523 1467.7913
21 -154.1348666596 0.512E-03 0.3045219064 0.0113965366 1472.4856
22 -154.1348553905 0.488E-03 0.3044907106 0.0113941125 1479.2109
23 -154.1349705856 0.486E-03 0.3049460411 0.0114198746 1530.7638
25 -154.1349862324 0.446E-03 0.3049717776 0.0114248450 1540.9138
27 -154.1348812628 0.433E-03 0.3043782158 0.0114061661 1660.6425
28 -154.1349543835 0.424E-03 0.3048374853 0.0114182030 1667.5278
29 -154.1349671035 0.409E-03 0.3048475587 0.0114210340 1675.7184
30 -154.1349876903 0.396E-03 0.3048958255 0.0114263265 1739.1638
32 -154.1349258664 0.379E-03 0.3045621058 0.0114136705 1780.2449
33 -154.1350223967 0.380E-03 0.3049778431 0.0114345010 1797.7598
34 -154.1350175715 0.371E-03 0.3049139793 0.0114353570 1920.0674
40 -154.1354238823 0.386E-03 0.3071802719 0.0115100758 1934.0988
41 -154.1353558677 0.382E-03 0.3068664838 0.0114955722 2001.0770
42 -154.1353990119 0.367E-03 0.3071290202 0.0115025935 2040.8400
43 -154.1353534072 0.362E-03 0.3068333674 0.0114954103 2062.2386
44 -154.1352853691 0.360E-03 0.3065092805 0.0114808324 2068.2669
47 -154.1352015879 0.334E-03 0.3060593682 0.0114647952 2110.8628
48 -154.1352580833 0.318E-03 0.3064147639 0.0114735037 2117.3895
49 -154.1352027204 0.317E-03 0.3060669562 0.0114650123 2184.6982
50 -154.1352139711 0.304E-03 0.3060727144 0.0114686924 2205.0358
53 -154.1352755738 0.286E-03 0.3064061629 0.0114804689 2210.3318
54 -154.1352518461 0.282E-03 0.3063253854 0.0114749072 2221.5534
55 -154.1352970905 0.280E-03 0.3065425342 0.0114843840 2230.3968
58 -154.1353454801 0.274E-03 0.3068126784 0.0114926952 2266.3477
59 -154.1353486249 0.271E-03 0.3068652260 0.0114919803 2298.9014
67 -154.1353989378 0.238E-03 0.3072052092 0.0114994503 2418.1107
78 -154.1352666769 0.214E-03 0.3063782185 0.0114783494 2424.5186
80 -154.1352568506 0.209E-03 0.3063028511 0.0114774772 2433.8868
83 -154.1352610298 0.204E-03 0.3063228668 0.0114782635 2452.4375
84 -154.1352742683 0.202E-03 0.3064087373 0.0114804522 2493.8895
85 -154.1353177612 0.201E-03 0.3066836680 0.0114879126 2512.3488
89 -154.1352728243 0.195E-03 0.3064219203 0.0114793237 2534.0058
91 -154.1352317435 0.193E-03 0.3062037634 0.0114717686 2547.4648
92 -154.1352261558 0.191E-03 0.3061313411 0.0114723671 2583.0528
98 -154.1352191190 0.181E-03 0.3061340980 0.0114700103 2594.3509
100 -154.1352255267 0.175E-03 0.3061154976 0.0114731374 2626.6563
103 -154.1352103000 0.171E-03 0.3060744354 0.0114690888 2637.2514
104 -154.1352377860 0.171E-03 0.3062140726 0.0114745835 2659.5257
109 -154.1352381684 0.166E-03 0.3062339904 0.0114740685 2668.9211
111 -154.1352104854 0.165E-03 0.3061108174 0.0114682896 2671.2855
113 -154.1352267585 0.162E-03 0.3062021452 0.0114708017 2753.1202
122 -154.1351849416 0.157E-03 0.3059786983 0.0114629921 2777.3249
123 -154.1351533421 0.154E-03 0.3058040336 0.0114570501 2800.1557
126 -154.1351370211 0.152E-03 0.3056966624 0.0114540007 2819.0628
127 -154.1351329561 0.150E-03 0.3056564623 0.0114539203 2821.0207
128 -154.1351407737 0.149E-03 0.3056777328 0.0114561447 2851.8289
131 -154.1351290679 0.145E-03 0.3056122766 0.0114536503 2855.4192
134 -154.1351171173 0.144E-03 0.3055638765 0.0114508729 2876.2446
136 -154.1351102773 0.143E-03 0.3055271808 0.0114497226 2891.1844
137 -154.1351158577 0.142E-03 0.3055586219 0.0114506843 2913.0850
140 -154.1351322521 0.139E-03 0.3056407667 0.0114542990 2920.3548
143 -154.1351387207 0.137E-03 0.3056595985 0.0114561194 2959.3469
147 -154.1351133869 0.137E-03 0.3054566390 0.0114531501 2974.9254
149 -154.1351251806 0.136E-03 0.3055439710 0.0114546232 2976.3845
150 -154.1351191220 0.135E-03 0.3055067387 0.0114535960 2977.6817
151 -154.1351298809 0.134E-03 0.3055718652 0.0114553973 3016.6110
153 -154.1351144854 0.133E-03 0.3054867577 0.0114525224 3031.2103
156 -154.1350741870 0.132E-03 0.3052469765 0.0114458057 3041.7379
158 -154.1350689491 0.131E-03 0.3052320696 0.0114445980 3043.9390
159 -154.1350584591 0.131E-03 0.3052028837 0.0114418551 3068.3972
160 -154.1350512074 0.130E-03 0.3051622022 0.0114405173 3093.0227
163 -154.1350525954 0.129E-03 0.3051936745 0.0114398588 3116.7949
167 -154.1350427572 0.127E-03 0.3051726504 0.0114371707 3126.7586
170 -154.1350634215 0.124E-03 0.3053328262 0.0114397823 3185.1979
172 -154.1350763056 0.125E-03 0.3054204803 0.0114417384 3190.2647
176 -154.1350499318 0.124E-03 0.3053003050 0.0114360115 3217.7016
181 -154.1350416165 0.123E-03 0.3052651815 0.0114343073 3241.9844
182 -154.1350361427 0.122E-03 0.3052381860 0.0114331593 3254.6408
188 -154.1349955110 0.121E-03 0.3049785446 0.0114264430 3286.7084
193 -154.1350163858 0.118E-03 0.3051535873 0.0114286644 3311.0233
194 -154.1350214211 0.118E-03 0.3051800698 0.0114296737 3317.6147
195 -154.1350347548 0.118E-03 0.3052548105 0.0114320122 3318.8008
198 -154.1350283924 0.117E-03 0.3052301661 0.0114305768 3368.6722
212 -154.1350564732 0.116E-03 0.3054190764 0.0114350601 3377.3430
214 -154.1350739942 0.116E-03 0.3055036858 0.0114386061 3391.7878
215 -154.1350444036 0.118E-03 0.3053713978 0.0114318749 3424.9008
218 -154.1350302998 0.116E-03 0.3052811713 0.0114295592 3431.0954
226 -154.1350988287 0.114E-03 0.3056996387 0.0114410273 3457.8609
227 -154.1350947262 0.113E-03 0.3056725875 0.0114403820 3484.5169
234 -154.1351189041 0.112E-03 0.3057743052 0.0114458015 3515.6660
235 -154.1351250592 0.111E-03 0.3058233261 0.0114464422 3525.8573
245 -154.1351473439 0.107E-03 0.3059281669 0.0114512857 3530.1821
248 -154.1351398986 0.107E-03 0.3059236574 0.0114488207 3538.5633
========== ================= =========== =============== =============== =================
n_d = 12531096
Using pt2-matching weight in selection
# PT2 weight 0.8177595 1.222854
# Total weight 0.8177595 1.253395
.. >>>>> [ RES MEM : 10.032280 GB ] [ VIRT MEM : 15.820866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18279.351626 s ] [ CPU TIME: 1252144.770126 s ] <<<<< ..
* Number of generators 8751509
.. >>>>> [ RES MEM : 10.032280 GB ] [ VIRT MEM : 15.820866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18279.371053 s ] [ CPU TIME: 1252144.789451 s ] <<<<< ..
* Number of selectors 8751509
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.5631661 1.775675
# Total weight 0.5631661 1.820024
* Correlation ratio 0.9115244239982504
Summary at N_det = 8860823
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14073084 -154.07759035
# Excit. (au) 0.00000000 0.06314050
# Excit. (eV) 0.00000000 1.71814115
# PT2 -0.05308412 0.00009852 -0.05755270 0.00010648
# rPT2 -0.05254438 0.00009752 -0.05690121 0.00010527
#
# E+PT2 -154.19381496 0.00009852 -154.13514304 0.00010648
# E+rPT2 -154.19327522 0.00009752 -154.13449156 0.00010527
# Excit. (au) 0.00000000 0.00013933 0.05867192 0.00014507
# Excit. (eV) 0.00000000 0.00379145 1.59654489 0.00394748
# ============ ============================= =============================
N_det = 8860823
N_states = 2
N_sop = 346919
* State 1
< S^2 > = 1.013774031379030E-010
E = -154.140730843755
Variance = 0.288891398880131
PT norm = 0.101350959136596
PT2 = -5.308411713389684E-002
rPT2 = -5.254438036979728E-002
E+PT2 = -154.193814960889 +/- 9.852353274615861E-005
E+rPT2 = -154.193275224124 +/- 9.752178729717738E-005
* State 2
< S^2 > = 5.682334395327018E-010
E = -154.077590345132
Variance = 0.305940492514204
PT norm = 0.107001863650475
PT2 = -5.755269560019242E-002
rPT2 = -5.690121094250473E-002
E+PT2 = -154.135143040732 +/- 1.064782373040732E-004
E+rPT2 = -154.134491556074 +/- 1.052729255935127E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.314049862291427E-002 1.71814115215808
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.867192015661868E-002 1.59654489108890
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.878366805021074E-002 1.59958570734527
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.230593489488
Vee = 149.401492617961
Vecp = 0.000000000000000E+000
T = 154.238550420727
State 2
---------
Vnn = 99.4498196070447
Ven = -556.972074882249
Vee = 149.265673055202
Vecp = 0.000000000000000E+000
T = 154.178991874871
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0584 -154.20215485
-0.0660 -154.20246409
-0.0810 -154.20764204
-0.0966 -154.22036003
-0.1195 -154.22097858
-0.1515 -154.21330620
-0.1527 -154.21148375
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0641 -154.13973668 0.06241816 1.69848541
-0.0740 -154.14018316 0.06228093 1.69475115
-0.0728 -154.17243874 0.03520330 0.95793086
-0.0787 -154.18705793 0.03330210 0.90619661
-0.0923 -154.17451174 0.04646684 1.26442766
-0.1277 -154.15132066 0.06198554 1.68671324
-0.2104 -154.13772499 0.07375876 2.00707898
=========== =================== =================== ===================
* Number of unique beta determinants 1260819
* Number of unique alpha determinants 1260819
.. >>>>> [ RES MEM : 13.564663 GB ] [ VIRT MEM : 21.505630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19982.751483 s ] [ CPU TIME: 1370897.445718 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 21346991
* Number of threads for diagonalization 72
* Memory(Gb) 32.03523048758507
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1404019808 0.000143 0.199E-02 -154.0773287338 0.000112 0.220E-02
2 -154.1489991201 0.000007 0.310E-03 -154.0865620002 0.000005 0.419E-03
3 -154.1492895449 0.000001 0.291E-04 -154.0868834486 0.000001 0.427E-04
4 -154.1493387080 0.000000 0.304E-05 -154.0869454968 0.000000 0.323E-05
5 -154.1493453801 0.000000 0.921E-06 -154.0869533770 0.000000 0.105E-05
6 -154.1493472866 0.000000 0.185E-06 -154.0869553629 0.000000 0.230E-06
7 -154.1493479872 0.000000 0.771E-07 -154.0869559088 0.000000 0.492E-07
8 -154.1493483127 0.000000 0.273E-07 -154.0869560724 0.000000 0.182E-07
9 -154.1493483941 0.000000 0.552E-08 -154.0869561269 0.000000 0.421E-08
10 -154.1493484078 0.000000 0.108E-08 -154.0869561371 0.000000 0.695E-09
11 -154.1493484106 0.000000 0.229E-09 -154.0869561388 0.000000 0.126E-09
12 -154.1493484112 0.000000 0.494E-10 -154.0869561391 0.000000 0.246E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 36.157249 GB ] [ VIRT MEM : 45.999298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40403.932791 s ] [ CPU TIME: 2787394.515494 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.413593 GB ] [ VIRT MEM : 21.346447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40406.253694 s ] [ CPU TIME: 2787401.899804 s ] <<<<< ..
* Energy of state 1 -154.1493484111993
* S^2 of state 1 0.2528290781827656E-10
* Energy of state 2 -154.0869561390905
* S^2 of state 2 0.2449983792000899E-10
* Saved determinants 21346991
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5631661 1.775675
# Total weight 0.5631661 1.822269
.. >>>>> [ RES MEM : 13.240971 GB ] [ VIRT MEM : 18.851994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40729.004986 s ] [ CPU TIME: 2790762.797737 s ] <<<<< ..
* Number of generators 21120575
.. >>>>> [ RES MEM : 13.240971 GB ] [ VIRT MEM : 18.851994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40729.052518 s ] [ CPU TIME: 2790766.213481 s ] <<<<< ..
* Number of selectors 21120575
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1493484111993
* PT2 Energy denominator -154.0869561390905
.. >>>>> [ RES MEM : 20.405079 GB ] [ VIRT MEM : 26.026325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40748.330709 s ] [ CPU TIME: 2791425.101275 s ] <<<<< ..
* Number of generators 20952479
.. >>>>> [ RES MEM : 20.405079 GB ] [ VIRT MEM : 26.026325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40748.375837 s ] [ CPU TIME: 2791425.146240 s ] <<<<< ..
* Number of selectors 20952479
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 21249700
* Number of fragmented tasks 8097
* Number of threads for PT2 72
* Memory (Gb) 14.71596019092947
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1931193103 0.168E-02 0.2452738662 0.0082409626 1036.2088
4 -154.1928768663 0.122E-02 0.2439046159 0.0081960993 1265.2401
5 -154.1940058688 0.153E-02 0.2498495540 0.0084179579 1380.3744
6 -154.1937614338 0.119E-02 0.2491179824 0.0083573063 1570.6716
7 -154.1936170564 0.915E-03 0.2480363900 0.0083381415 1733.1832
8 -154.1935670445 0.757E-03 0.2477308443 0.0083288638 1918.8960
9 -154.1937406726 0.683E-03 0.2492219605 0.0083406588 2052.0212
10 -154.1934851034 0.677E-03 0.2477873275 0.0082900327 2115.9522
12 -154.1934850507 0.670E-03 0.2477731309 0.0082898104 2245.2503
14 -154.1933326554 0.588E-03 0.2467875949 0.0082668754 2324.7797
15 -154.1934792879 0.567E-03 0.2474877634 0.0082995324 2389.2882
17 -154.1933669228 0.516E-03 0.2467604161 0.0082800591 2467.5012
18 -154.1936502763 0.572E-03 0.2485591588 0.0083256544 2480.1292
19 -154.1938868742 0.592E-03 0.2500805854 0.0083627454 2642.4068
20 -154.1937061812 0.590E-03 0.2489407515 0.0083333921 2757.2557
21 -154.1936017540 0.573E-03 0.2483632517 0.0083126430 2778.6697
22 -154.1936019876 0.546E-03 0.2482609752 0.0083147428 2792.5518
24 -154.1938513072 0.513E-03 0.2495129050 0.0083652739 2921.1706
27 -154.1939643840 0.462E-03 0.2501135749 0.0083885706 3091.0113
28 -154.1941260310 0.474E-03 0.2509334887 0.0084202684 3171.4831
29 -154.1941982401 0.463E-03 0.2512134694 0.0084370682 3292.1071
30 -154.1943051153 0.448E-03 0.2517176853 0.0084600701 3374.1842
32 -154.1943873891 0.432E-03 0.2519969046 0.0084821855 3475.2643
33 -154.1944347951 0.422E-03 0.2522371741 0.0084909929 3540.8285
34 -154.1943878373 0.398E-03 0.2519842054 0.0084824304 3631.2942
37 -154.1943081581 0.365E-03 0.2515655488 0.0084671004 3645.3102
38 -154.1942860071 0.356E-03 0.2514786918 0.0084618303 3675.2193
39 -154.1941856342 0.361E-03 0.2508710579 0.0084445690 3692.5065
40 -154.1941994763 0.352E-03 0.2509682793 0.0084465325 3795.0623
41 -154.1941852965 0.330E-03 0.2509194006 0.0084423891 3841.3082
42 -154.1941335315 0.326E-03 0.2506588682 0.0084319668 3965.6929
43 -154.1941518670 0.319E-03 0.2507610336 0.0084357734 4044.4843
47 -154.1942785607 0.304E-03 0.2515383614 0.0084583722 4133.2888
49 -154.1942923160 0.293E-03 0.2514802086 0.0084643184 4184.9892
50 -154.1942650093 0.288E-03 0.2512854531 0.0084603508 4187.8575
51 -154.1942996710 0.285E-03 0.2514452107 0.0084679582 4240.2735
53 -154.1942385268 0.283E-03 0.2509969772 0.0084600713 4291.3416
54 -154.1941736426 0.285E-03 0.2506007817 0.0084489944 4316.3252
58 -154.1942273727 0.267E-03 0.2508960866 0.0084586736 4452.4342
61 -154.1942086042 0.269E-03 0.2508880815 0.0084516067 4502.9582
63 -154.1942070841 0.261E-03 0.2507875201 0.0084537476 4524.6674
66 -154.1941854271 0.248E-03 0.2507361704 0.0084479849 4542.1492
69 -154.1941717879 0.240E-03 0.2506277532 0.0084464416 4596.6231
71 -154.1942095616 0.234E-03 0.2508357994 0.0084536748 4605.9767
73 -154.1941747399 0.229E-03 0.2505750327 0.0084490724 4609.7620
74 -154.1941868319 0.226E-03 0.2506525974 0.0084509729 4658.1222
75 -154.1941757352 0.223E-03 0.2506006807 0.0084486848 4720.0824
78 -154.1942166893 0.222E-03 0.2508089881 0.0084561562 4724.0262
79 -154.1942053781 0.219E-03 0.2507144721 0.0084548935 4737.3812
80 -154.1941902884 0.217E-03 0.2506090528 0.0084527841 4763.3452
81 -154.1941758223 0.215E-03 0.2504904907 0.0084511435 4774.3392
82 -154.1941920596 0.213E-03 0.2505785208 0.0084543150 4784.4980
83 -154.1941857453 0.210E-03 0.2505566609 0.0084526535 4799.4468
84 -154.1942198956 0.207E-03 0.2507925216 0.0084575855 4830.2326
85 -154.1942315786 0.205E-03 0.2508502893 0.0084599798 4840.0072
86 -154.1941969839 0.206E-03 0.2506235871 0.0084546671 4884.8496
87 -154.1941684942 0.206E-03 0.2504314621 0.0084501799 4888.0627
89 -154.1941667430 0.201E-03 0.2504450726 0.0084493833 4913.3363
90 -154.1941455030 0.200E-03 0.2503143165 0.0084457445 4932.7392
91 -154.1941970705 0.196E-03 0.2506094893 0.0084549360 4970.0192
92 -154.1942083719 0.194E-03 0.2506822651 0.0084566697 5000.2428
93 -154.1942578183 0.199E-03 0.2509607466 0.0084656171 5028.9905
96 -154.1942631103 0.194E-03 0.2510217352 0.0084657195 5084.9231
98 -154.1942565520 0.191E-03 0.2509803822 0.0084641169 5105.2060
100 -154.1942595408 0.188E-03 0.2509673614 0.0084654000 5108.4085
103 -154.1942335546 0.186E-03 0.2508016838 0.0084613623 5140.0951
104 -154.1942263940 0.185E-03 0.2507503859 0.0084602672 5158.8302
105 -154.1942545730 0.185E-03 0.2509169726 0.0084653306 5194.7670
107 -154.1942758146 0.183E-03 0.2510211619 0.0084695251 5222.9012
109 -154.1942397242 0.184E-03 0.2508108888 0.0084629973 5266.6465
113 -154.1942532069 0.176E-03 0.2508938774 0.0084653949 5314.4631
114 -154.1942589381 0.174E-03 0.2509766895 0.0084652160 5333.7392
117 -154.1942156821 0.172E-03 0.2507180781 0.0084576712 5340.2142
118 -154.1942528097 0.175E-03 0.2509054469 0.0084651046 5359.0167
119 -154.1942493184 0.173E-03 0.2508526386 0.0084653662 5370.0584
120 -154.1942544044 0.170E-03 0.2508699049 0.0084667772 5439.4591
123 -154.1942423185 0.167E-03 0.2508091700 0.0084643591 5472.4559
125 -154.1942294064 0.164E-03 0.2507250290 0.0084623801 5486.0017
126 -154.1942199214 0.163E-03 0.2506676765 0.0084607198 5533.9685
128 -154.1942296676 0.162E-03 0.2507168276 0.0084627083 5561.0093
131 -154.1942214995 0.161E-03 0.2506379255 0.0084619410 5562.8518
132 -154.1942408383 0.161E-03 0.2507617534 0.0084649669 5584.7270
134 -154.1942745346 0.160E-03 0.2509537898 0.0084711459 5617.9885
135 -154.1943040894 0.160E-03 0.2511360748 0.0084760553 5620.6993
136 -154.1943106062 0.159E-03 0.2511877185 0.0084767173 5628.1096
137 -154.1943139207 0.158E-03 0.2511853543 0.0084780969 5653.9833
138 -154.1943057536 0.157E-03 0.2511558965 0.0084761122 5711.8926
139 -154.1942811110 0.158E-03 0.2510020043 0.0084720081 5758.1254
144 -154.1942998530 0.152E-03 0.2510587496 0.0084770674 5767.0624
147 -154.1943379305 0.152E-03 0.2512814693 0.0084836626 5832.8479
149 -154.1943584219 0.153E-03 0.2513527754 0.0084884321 5850.1763
151 -154.1943475106 0.153E-03 0.2512736099 0.0084868817 5875.9412
152 -154.1943722255 0.154E-03 0.2514207113 0.0084910354 5910.4637
153 -154.1943625646 0.153E-03 0.2513559379 0.0084894901 5916.2983
154 -154.1943653610 0.152E-03 0.2513878509 0.0084895729 5936.6297
156 -154.1943662406 0.152E-03 0.2513807499 0.0084901820 5970.1768
158 -154.1943688307 0.152E-03 0.2513973135 0.0084905608 5983.2152
159 -154.1943642517 0.151E-03 0.2513678830 0.0084899197 6006.0585
160 -154.1943597073 0.150E-03 0.2513211487 0.0084896570 6085.1977
165 -154.1943820066 0.146E-03 0.2514253854 0.0084947313 6098.8829
168 -154.1943876902 0.144E-03 0.2514650362 0.0084956728 6136.6420
169 -154.1943926956 0.143E-03 0.2514935709 0.0084967256 6157.7516
171 -154.1944391472 0.142E-03 0.2516885268 0.0085073100 6163.7285
172 -154.1944521295 0.141E-03 0.2517425347 0.0085101059 6204.1566
173 -154.1944633953 0.141E-03 0.2517875588 0.0085125763 6217.9396
174 -154.1944719352 0.140E-03 0.2518563516 0.0085135840 6224.5642
175 -154.1944852476 0.140E-03 0.2519250177 0.0085161574 6252.0635
176 -154.1944831288 0.139E-03 0.2518960702 0.0085162423 6305.1080
181 -154.1944820645 0.137E-03 0.2518836571 0.0085162780 6335.3860
182 -154.1944894599 0.137E-03 0.2519095685 0.0085180587 6351.6537
185 -154.1945078094 0.135E-03 0.2519658702 0.0085226619 6354.1306
186 -154.1945219554 0.135E-03 0.2520548602 0.0085250448 6375.3638
188 -154.1945032125 0.135E-03 0.2519505073 0.0085214725 6433.4436
193 -154.1945451056 0.136E-03 0.2522539562 0.0085272502 6453.3741
194 -154.1945529073 0.135E-03 0.2523424111 0.0085275556 6471.3424
197 -154.1945872366 0.134E-03 0.2525543111 0.0085333177 6512.8299
201 -154.1945902747 0.132E-03 0.2526064388 0.0085329278 6578.6628
208 -154.1946099745 0.128E-03 0.2527005209 0.0085371795 6579.8258
212 -154.1946209607 0.125E-03 0.2527704857 0.0085389319 6605.2795
214 -154.1946107532 0.124E-03 0.2527131361 0.0085371005 6667.6718
216 -154.1946144851 0.123E-03 0.2527321274 0.0085377131 6673.0914
217 -154.1946288541 0.123E-03 0.2528121287 0.0085404431 6690.8936
220 -154.1946198023 0.121E-03 0.2527609540 0.0085387259 6722.7670
224 -154.1946249749 0.120E-03 0.2528212027 0.0085388868 6749.6975
226 -154.1946136483 0.120E-03 0.2527420765 0.0085371854 6762.5992
228 -154.1946083200 0.118E-03 0.2527329330 0.0085357127 6773.6434
229 -154.1946102338 0.118E-03 0.2527451423 0.0085360328 6800.1845
231 -154.1946136303 0.117E-03 0.2527937349 0.0085359465 6827.8406
232 -154.1946059299 0.116E-03 0.2527456657 0.0085346846 6864.7542
235 -154.1946044153 0.116E-03 0.2527456107 0.0085340851 6875.1670
237 -154.1946018062 0.115E-03 0.2527275771 0.0085336991 6877.9043
239 -154.1945943778 0.115E-03 0.2526728832 0.0085326774 6882.4191
244 -154.1945958780 0.114E-03 0.2526865592 0.0085329156 6925.2843
248 -154.1946249446 0.112E-03 0.2529002037 0.0085366709 6971.7377
250 -154.1946137347 0.111E-03 0.2528405105 0.0085345677 6987.8391
255 -154.1946143775 0.109E-03 0.2528306131 0.0085350556 6992.7208
257 -154.1945996127 0.109E-03 0.2527304326 0.0085328607 7003.0400
258 -154.1946043064 0.109E-03 0.2527554184 0.0085337254 7029.2191
259 -154.1946055610 0.108E-03 0.2527737882 0.0085336847 7056.5060
261 -154.1946049997 0.108E-03 0.2527631955 0.0085337711 7060.4880
263 -154.1945874385 0.107E-03 0.2526556643 0.0085308431 7087.2888
265 -154.1945690652 0.107E-03 0.2525333459 0.0085280291 7092.1718
266 -154.1945611995 0.107E-03 0.2524869213 0.0085267155 7113.0663
267 -154.1945674963 0.107E-03 0.2525224869 0.0085278367 7173.5232
272 -154.1945737773 0.106E-03 0.2525551262 0.0085290181 7231.6672
281 -154.1945562274 0.104E-03 0.2524811860 0.0085252444 7244.1327
284 -154.1945492447 0.103E-03 0.2524481051 0.0085237546 7306.8576
293 -154.1945339970 0.102E-03 0.2523694778 0.0085206983 7323.7118
294 -154.1945321098 0.101E-03 0.2523576717 0.0085204003 7336.4427
297 -154.1945440855 0.101E-03 0.2524538517 0.0085218113 7356.0615
302 -154.1945504893 0.991E-04 0.2524979354 0.0085226978 7391.2527
303 -154.1945546958 0.988E-04 0.2525100665 0.0085237677 7394.2303
307 -154.1945805228 0.985E-04 0.2526684273 0.0085280499 7453.8567
311 -154.1945701652 0.978E-04 0.2526312876 0.0085256614 7460.0442
312 -154.1945731744 0.972E-04 0.2526484266 0.0085261712 7489.7501
316 -154.1945999535 0.978E-04 0.2528086839 0.0085306783 7494.9234
317 -154.1945954785 0.976E-04 0.2527878335 0.0085297268 7511.6722
322 -154.1946047439 0.969E-04 0.2528648392 0.0085306577 7587.2453
331 -154.1946184976 0.974E-04 0.2529494984 0.0085330896 7593.0962
336 -154.1946087965 0.980E-04 0.2528879530 0.0085316005 7601.0117
340 -154.1946102268 0.974E-04 0.2528971676 0.0085317939 7612.8150
342 -154.1946231569 0.972E-04 0.2529736833 0.0085340956 7673.8354
350 -154.1946320037 0.961E-04 0.2530122485 0.0085361140 7732.0791
351 -154.1946201965 0.966E-04 0.2529390561 0.0085341375 7780.0602
364 -154.1946451693 0.934E-04 0.2530630677 0.0085391281 7791.5294
367 -154.1946470185 0.927E-04 0.2530680272 0.0085395539 7808.2473
372 -154.1946357667 0.918E-04 0.2530198761 0.0085370681 7814.6492
374 -154.1946325956 0.914E-04 0.2530137947 0.0085361997 7823.0796
377 -154.1946460762 0.910E-04 0.2530841427 0.0085387590 7824.4992
378 -154.1946409290 0.909E-04 0.2530486544 0.0085380216 7877.8438
380 -154.1946372841 0.905E-04 0.2530395573 0.0085371144 7896.7542
381 -154.1946467457 0.907E-04 0.2530932097 0.0085387989 7953.8616
402 -154.1946438662 0.884E-04 0.2530583223 0.0085386429 7970.8905
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 21.698017 GB ] [ VIRT MEM : 29.083740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48802.800392 s ] [ CPU TIME: 3357051.897978 s ] <<<<< ..
* Number of generators 20952678
.. >>>>> [ RES MEM : 21.698017 GB ] [ VIRT MEM : 29.083740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48802.843944 s ] [ CPU TIME: 3357051.941368 s ] <<<<< ..
* Number of selectors 20952678
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 21269701
* Number of fragmented tasks 8751
* Number of threads for PT2 72
* Memory (Gb) 14.71597002841532
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1325511125 0.117E-02 0.2492051906 0.0088452471 1078.2303
4 -154.1337177443 0.138E-02 0.2564711445 0.0090301381 1215.8838
5 -154.1341773326 0.112E-02 0.2587613360 0.0091249630 1399.0068
6 -154.1340032960 0.926E-03 0.2574781712 0.0090977816 1648.4634
7 -154.1352092615 0.148E-02 0.2640379005 0.0093227706 1697.9009
8 -154.1350401709 0.117E-02 0.2629993613 0.0092930404 1927.2849
9 -154.1348501452 0.107E-02 0.2616776550 0.0092715370 2089.2922
11 -154.1353671152 0.935E-03 0.2642175170 0.0093768248 2201.7080
12 -154.1354517376 0.865E-03 0.2647648527 0.0093878565 2268.9928
14 -154.1358742893 0.781E-03 0.2669257451 0.0094761793 2402.7448
15 -154.1360086525 0.728E-03 0.2678116486 0.0094949283 2495.6030
18 -154.1356378429 0.657E-03 0.2656186859 0.0094316099 2622.4599
19 -154.1354139697 0.661E-03 0.2643710072 0.0093918037 2773.1100
20 -154.1355590497 0.641E-03 0.2652462523 0.0094165192 2840.4149
22 -154.1351995308 0.633E-03 0.2632053899 0.0093535210 2858.6516
23 -154.1352291587 0.615E-03 0.2634433254 0.0093580583 2968.7498
24 -154.1352327757 0.588E-03 0.2635722888 0.0093548071 3016.8349
25 -154.1350678671 0.588E-03 0.2625244208 0.0093281096 3084.3328
27 -154.1349434640 0.545E-03 0.2618667366 0.0093033878 3172.6534
28 -154.1349971797 0.528E-03 0.2620674318 0.0093163425 3265.0850
29 -154.1351467625 0.531E-03 0.2630037865 0.0093411818 3390.3037
30 -154.1352960664 0.534E-03 0.2638608597 0.0093683306 3473.4062
32 -154.1352553255 0.502E-03 0.2637433502 0.0093585296 3611.8508
34 -154.1354230241 0.485E-03 0.2646159493 0.0093929907 3667.2688
35 -154.1353470869 0.477E-03 0.2641205837 0.0093814357 3754.3628
36 -154.1354445783 0.474E-03 0.2646091861 0.0094005273 3817.3878
39 -154.1357242960 0.459E-03 0.2661268057 0.0094527243 3843.0159
40 -154.1356303630 0.457E-03 0.2655388013 0.0094371812 3922.5748
41 -154.1358132481 0.482E-03 0.2667694675 0.0094645425 3945.1760
42 -154.1356984412 0.475E-03 0.2661029814 0.0094441526 4063.6539
43 -154.1357332955 0.466E-03 0.2663030433 0.0094505744 4130.9884
44 -154.1357092370 0.455E-03 0.2661142856 0.0094474113 4213.9512
46 -154.1356954142 0.449E-03 0.2660604781 0.0094443005 4245.0109
48 -154.1356998570 0.429E-03 0.2660876735 0.0094451847 4347.7995
51 -154.1356146508 0.407E-03 0.2654992263 0.0094333421 4415.5536
52 -154.1356452154 0.400E-03 0.2656561597 0.0094391169 4431.2459
53 -154.1356961896 0.391E-03 0.2660732181 0.0094443515 4439.5155
54 -154.1357131095 0.384E-03 0.2661874461 0.0094468714 4482.0862
58 -154.1355622199 0.366E-03 0.2652617976 0.0094217088 4650.6857
62 -154.1355974157 0.342E-03 0.2655315973 0.0094266208 4666.8477
67 -154.1354958358 0.313E-03 0.2650447425 0.0094056319 4680.8064
69 -154.1354856426 0.304E-03 0.2649669147 0.0094048713 4735.1480
71 -154.1354671078 0.296E-03 0.2648956418 0.0094006990 4785.2419
73 -154.1355368082 0.291E-03 0.2653376944 0.0094117595 4804.4899
74 -154.1355139395 0.288E-03 0.2651547507 0.0094092935 4880.4050
78 -154.1355728120 0.279E-03 0.2654296832 0.0094211393 4918.7726
82 -154.1355870078 0.267E-03 0.2655140918 0.0094232763 4970.7768
84 -154.1355739927 0.261E-03 0.2654137964 0.0094217184 5032.1698
85 -154.1355970334 0.259E-03 0.2655369416 0.0094258667 5033.4130
86 -154.1356205556 0.254E-03 0.2655972511 0.0094322499 5043.2670
87 -154.1356167813 0.251E-03 0.2656166126 0.0094303713 5054.4355
89 -154.1356291936 0.246E-03 0.2657291656 0.0094313411 5106.7638
92 -154.1356099097 0.238E-03 0.2655775101 0.0094292195 5140.8378
93 -154.1356458478 0.236E-03 0.2658142089 0.0094343602 5220.0065
97 -154.1357436266 0.238E-03 0.2663884085 0.0094517495 5241.4600
98 -154.1357324500 0.236E-03 0.2663229327 0.0094497130 5281.9299
101 -154.1357537409 0.231E-03 0.2664367404 0.0094535490 5329.7039
104 -154.1357345325 0.229E-03 0.2663358290 0.0094498520 5331.0949
105 -154.1357308926 0.226E-03 0.2663168408 0.0094491881 5357.8398
107 -154.1357007403 0.223E-03 0.2661647101 0.0094430659 5395.4289
109 -154.1356594297 0.219E-03 0.2659928076 0.0094337818 5404.8866
111 -154.1356609345 0.215E-03 0.2659848707 0.0094348531 5422.0178
112 -154.1356504283 0.214E-03 0.2659194571 0.0094330492 5432.2380
113 -154.1356545351 0.212E-03 0.2659052252 0.0094349810 5443.1334
114 -154.1356692503 0.210E-03 0.2659831079 0.0094377809 5545.8288
120 -154.1357770700 0.205E-03 0.2665259523 0.0094599058 5667.0420
125 -154.1358130658 0.198E-03 0.2667519167 0.0094658413 5686.4937
126 -154.1358156951 0.197E-03 0.2667405137 0.0094670633 5717.4631
128 -154.1358405254 0.194E-03 0.2668728325 0.0094717861 5735.4524
131 -154.1358237905 0.191E-03 0.2667880002 0.0094682344 5758.9568
134 -154.1358460758 0.189E-03 0.2669264143 0.0094720902 5803.4588
135 -154.1358209257 0.189E-03 0.2667701044 0.0094678554 5817.4083
137 -154.1358203044 0.187E-03 0.2667898973 0.0094670934 5867.1389
141 -154.1358395629 0.186E-03 0.2668720204 0.0094715501 5914.9197
143 -154.1358722383 0.185E-03 0.2670577826 0.0094773606 5952.2738
147 -154.1358630053 0.176E-03 0.2669342029 0.0094777968 5968.4822
148 -154.1358754044 0.176E-03 0.2670027357 0.0094800563 5978.6158
149 -154.1358798122 0.175E-03 0.2670163497 0.0094810900 6053.1498
153 -154.1359007769 0.172E-03 0.2671344830 0.0094847630 6072.9551
154 -154.1358990525 0.171E-03 0.2671316731 0.0094844359 6137.0068
156 -154.1359229918 0.169E-03 0.2672588411 0.0094889350 6161.6548
157 -154.1359017063 0.170E-03 0.2671398777 0.0094850793 6175.2139
158 -154.1358827282 0.170E-03 0.2670519957 0.0094810440 6183.6118
159 -154.1359080744 0.171E-03 0.2671905303 0.0094858492 6193.2929
160 -154.1359004066 0.170E-03 0.2671270441 0.0094849927 6213.4679
161 -154.1358986174 0.169E-03 0.2671065686 0.0094849306 6214.4689
163 -154.1359282317 0.167E-03 0.2672772640 0.0094900842 6220.9409
165 -154.1359176423 0.165E-03 0.2672497670 0.0094871888 6226.9509
166 -154.1359255012 0.164E-03 0.2673052145 0.0094883075 6228.2161
167 -154.1359153857 0.164E-03 0.2672330766 0.0094869769 6294.6789
169 -154.1359361209 0.162E-03 0.2673325405 0.0094913691 6298.1691
170 -154.1359374942 0.161E-03 0.2673252306 0.0094919137 6339.3239
171 -154.1359494946 0.161E-03 0.2673863767 0.0094942633 6360.7845
172 -154.1359398190 0.161E-03 0.2673319992 0.0094928255 6367.9250
173 -154.1359331918 0.160E-03 0.2672927891 0.0094916633 6377.1118
174 -154.1359260927 0.159E-03 0.2672468446 0.0094906727 6415.6725
176 -154.1359422010 0.162E-03 0.2673383687 0.0094934358 6435.4056
177 -154.1359481824 0.162E-03 0.2673810990 0.0094942297 6443.4748
179 -154.1359412777 0.159E-03 0.2673409086 0.0094929197 6451.8568
181 -154.1359835936 0.160E-03 0.2675963887 0.0094999766 6498.1904
182 -154.1359774364 0.159E-03 0.2675518402 0.0094992094 6499.8638
185 -154.1359976035 0.159E-03 0.2676474264 0.0095033712 6530.4888
186 -154.1360002742 0.158E-03 0.2676677700 0.0095036915 6534.4380
189 -154.1359984213 0.157E-03 0.2676523735 0.0095036470 6569.3009
190 -154.1359931629 0.156E-03 0.2676013048 0.0095032665 6587.7984
191 -154.1359864815 0.155E-03 0.2675514828 0.0095023633 6616.6799
192 -154.1359801823 0.155E-03 0.2675027788 0.0095016235 6621.7000
193 -154.1359809528 0.154E-03 0.2675241774 0.0095012295 6652.5788
194 -154.1359869695 0.153E-03 0.2675481599 0.0095026929 6670.0825
195 -154.1359928985 0.152E-03 0.2675833551 0.0095036873 6678.0598
197 -154.1359836177 0.151E-03 0.2675321404 0.0095019283 6694.5532
198 -154.1359866275 0.150E-03 0.2675474508 0.0095025450 6710.8712
202 -154.1360066014 0.147E-03 0.2676639580 0.0095059716 6713.9668
203 -154.1360189342 0.147E-03 0.2677158248 0.0095086911 6760.0438
205 -154.1360236941 0.146E-03 0.2677270774 0.0095098428 6780.8109
210 -154.1360502216 0.144E-03 0.2678548610 0.0095152582 6803.5518
213 -154.1360609430 0.143E-03 0.2679223509 0.0095169672 6826.0492
214 -154.1360593759 0.142E-03 0.2679107867 0.0095167773 6859.6780
216 -154.1360676283 0.142E-03 0.2680016581 0.0095169583 6863.1791
217 -154.1360742521 0.141E-03 0.2680396176 0.0095182165 6874.0791
218 -154.1360766958 0.140E-03 0.2680677220 0.0095182794 6877.5663
220 -154.1360756968 0.139E-03 0.2680815039 0.0095175496 6885.9949
221 -154.1360703939 0.139E-03 0.2680657876 0.0095162192 6896.0529
222 -154.1360653876 0.138E-03 0.2680404962 0.0095152701 6905.4990
224 -154.1360734933 0.138E-03 0.2680689115 0.0095172962 6954.7871
228 -154.1360830144 0.136E-03 0.2680909041 0.0095202961 7008.3446
230 -154.1360834739 0.135E-03 0.2680847562 0.0095206261 7046.2683
231 -154.1360710664 0.135E-03 0.2680166947 0.0095183478 7077.1008
235 -154.1360716046 0.133E-03 0.2680216355 0.0095183822 7092.9619
239 -154.1360386384 0.131E-03 0.2677831796 0.0095138890 7126.6171
247 -154.1360211683 0.128E-03 0.2677188112 0.0095096899 7156.2750
248 -154.1360172166 0.128E-03 0.2676927417 0.0095090760 7157.7608
250 -154.1360086046 0.127E-03 0.2676277890 0.0095079840 7169.1164
251 -154.1359956618 0.127E-03 0.2675494067 0.0095057648 7186.0329
254 -154.1360129345 0.127E-03 0.2676476953 0.0095088933 7189.9159
255 -154.1360286224 0.128E-03 0.2677356210 0.0095117083 7238.7097
258 -154.1360391130 0.127E-03 0.2677963270 0.0095134934 7241.8108
260 -154.1360851938 0.127E-03 0.2680209690 0.0095230232 7272.7903
261 -154.1360929382 0.127E-03 0.2680692034 0.0095242912 7275.6945
263 -154.1360747472 0.126E-03 0.2679717611 0.0095208360 7290.5431
264 -154.1360720413 0.126E-03 0.2679479867 0.0095206781 7307.5259
265 -154.1360739359 0.125E-03 0.2679574084 0.0095211253 7313.4388
266 -154.1360749155 0.125E-03 0.2679529704 0.0095216586 7366.1298
269 -154.1360652392 0.124E-03 0.2678924295 0.0095199823 7380.2468
271 -154.1360636165 0.124E-03 0.2678726475 0.0095199598 7394.1096
272 -154.1360645902 0.123E-03 0.2678654630 0.0095204799 7407.4031
275 -154.1360734007 0.122E-03 0.2679363979 0.0095214820 7417.8055
276 -154.1360818838 0.122E-03 0.2679865459 0.0095230258 7450.2498
281 -154.1360612470 0.120E-03 0.2678598293 0.0095195370 7467.5614
284 -154.1360621461 0.119E-03 0.2678655288 0.0095196592 7474.5199
287 -154.1360799217 0.118E-03 0.2679669229 0.0095228870 7496.9613
288 -154.1360838623 0.118E-03 0.2679998054 0.0095233013 7530.9740
289 -154.1360707666 0.117E-03 0.2679269356 0.0095209326 7543.8238
293 -154.1360929343 0.116E-03 0.2680628066 0.0095247779 7548.5411
294 -154.1360844944 0.116E-03 0.2680159773 0.0095231773 7563.2729
297 -154.1360708957 0.116E-03 0.2679400234 0.0095207496 7578.2038
298 -154.1360651426 0.115E-03 0.2679050864 0.0095197874 7605.5788
300 -154.1360718633 0.115E-03 0.2679301764 0.0095212977 7611.3154
302 -154.1360839956 0.114E-03 0.2680047224 0.0095233330 7612.8486
305 -154.1360787944 0.113E-03 0.2679534485 0.0095229434 7634.2389
306 -154.1360769301 0.113E-03 0.2679325728 0.0095229292 7664.4434
307 -154.1360649727 0.113E-03 0.2678664044 0.0095207096 7670.2482
310 -154.1360881439 0.113E-03 0.2679836828 0.0095252652 7726.0329
313 -154.1360925244 0.113E-03 0.2679998917 0.0095262352 7743.5866
320 -154.1361130959 0.111E-03 0.2681329317 0.0095295930 7769.1328
322 -154.1361277912 0.112E-03 0.2682118192 0.0095323807 7795.1552
325 -154.1361263079 0.111E-03 0.2682087632 0.0095319629 7819.6338
328 -154.1360994179 0.110E-03 0.2680746390 0.0095265588 7874.7375
338 -154.1360983990 0.109E-03 0.2681061602 0.0095252904 7889.9101
343 -154.1360929222 0.108E-03 0.2680850279 0.0095240976 7901.7360
346 -154.1361085388 0.109E-03 0.2681614796 0.0095273375 7922.6951
348 -154.1361143489 0.109E-03 0.2681879454 0.0095285443 7939.5208
349 -154.1361058890 0.109E-03 0.2681385898 0.0095270380 7974.9007
359 -154.1361059750 0.107E-03 0.2681460327 0.0095270380 8002.6154
360 -154.1361121107 0.107E-03 0.2681783806 0.0095282813 8005.3321
361 -154.1361089025 0.106E-03 0.2681542337 0.0095278546 8085.3998
372 -154.1360948810 0.105E-03 0.2680973262 0.0095248156 8089.8507
373 -154.1360919508 0.104E-03 0.2680829315 0.0095241929 8122.0528
378 -154.1360862802 0.104E-03 0.2680409450 0.0095234224 8146.7748
380 -154.1360777215 0.103E-03 0.2679960020 0.0095217844 8171.9264
386 -154.1360576955 0.102E-03 0.2679077983 0.0095175488 8191.0209
388 -154.1360700607 0.102E-03 0.2679676592 0.0095200807 8251.4777
395 -154.1360619834 0.101E-03 0.2679065441 0.0095188897 8258.8419
398 -154.1360579002 0.100E-03 0.2678731367 0.0095184318 8261.7009
401 -154.1360591256 0.100E-03 0.2678752085 0.0095188214 8276.4874
402 -154.1360566949 0.999E-04 0.2678635801 0.0095183121 8328.8841
410 -154.1360796093 0.990E-04 0.2679787752 0.0095229662 8344.3768
413 -154.1360686171 0.985E-04 0.2679207839 0.0095208508 8397.9259
423 -154.1360931926 0.972E-04 0.2680763943 0.0095247602 8430.0519
424 -154.1360934928 0.969E-04 0.2680843532 0.0095246244 8486.5388
452 -154.1360808968 0.916E-04 0.2680344355 0.0095215356 8519.8281
========== ================= =========== =============== =============== =================
n_d = 30189204
Using pt2-matching weight in selection
# PT2 weight 0.5631661 1.775675
# Total weight 0.5631661 1.822269
.. >>>>> [ RES MEM : 19.955158 GB ] [ VIRT MEM : 25.623528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57418.926498 s ] [ CPU TIME: 3962496.089362 s ] <<<<< ..
* Number of generators 21120575
.. >>>>> [ RES MEM : 19.955158 GB ] [ VIRT MEM : 25.623528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57418.972135 s ] [ CPU TIME: 3962496.134836 s ] <<<<< ..
* Number of selectors 21120575
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.6024435 1.659907
# Total weight 0.6024435 1.703463
* Correlation ratio 0.9245013155852997
Summary at N_det = 21346991
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14934841 -154.08695614
# Excit. (au) 0.00000000 0.06239227
# Excit. (eV) 0.00000000 1.69778086
# PT2 -0.04529546 0.00008835 -0.04912476 0.00009161
# rPT2 -0.04491197 0.00008761 -0.04866143 0.00009075
#
# E+PT2 -154.19464387 0.00008835 -154.13608090 0.00009161
# E+rPT2 -154.19426038 0.00008761 -154.13561757 0.00009075
# Excit. (au) 0.00000000 0.00012495 0.05856297 0.00012727
# Excit. (eV) 0.00000000 0.00340007 1.59358019 0.00346330
# ============ ============================= =============================
N_det = 21346991
N_states = 2
N_sop = 793582
* State 1
< S^2 > = 2.528290781827656E-011
E = -154.149348411199
Variance = 0.253058322301044
PT norm = 9.240477757223792E-002
PT2 = -4.529545503244855E-002
rPT2 = -4.491196777684946E-002
E+PT2 = -154.194643866232 +/- 8.835306645501390E-005
E+rPT2 = -154.194260378976 +/- 8.760503831500901E-005
* State 2
< S^2 > = 2.449983792000899E-011
E = -154.086956139090
Variance = 0.268034435497240
PT norm = 9.757835598626961E-002
PT2 = -4.912475770863179E-002
rPT2 = -4.866142620873184E-002
E+PT2 = -154.136080896799 +/- 9.160978229589515E-005
E+rPT2 = -154.135617565299 +/- 9.074574347277426E-005
-----
Variational Energy difference (au | eV)
Delta E = 6.239227210880927E-002 1.69778086370523
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.856296943262603E-002 1.59358018972398
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.864281367692570E-002 1.59575286312515
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.236751085356
Vee = 149.380520050406
Vecp = 0.000000000000000E+000
T = 154.257063016706
State 2
---------
Vnn = 99.4498196070447
Ven = -556.970788509950
Vee = 149.237894829568
Vecp = 0.000000000000000E+000
T = 154.196117934246
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0525 -154.20005740
-0.0584 -154.20083091
-0.0660 -154.20149488
-0.0810 -154.20547537
-0.0966 -154.21576661
-0.1195 -154.21768741
-0.1515 -154.21228299
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0569 -154.14226740 0.05779000 1.57254654
-0.0641 -154.14123037 0.05960054 1.62181403
-0.0740 -154.14086733 0.06062754 1.64976010
-0.0728 -154.16084699 0.04462838 1.21440064
-0.0787 -154.17092873 0.04483788 1.22010128
-0.0923 -154.16779173 0.04989568 1.35773117
-0.1277 -154.15267357 0.05960941 1.62205533
=========== =================== =================== ===================
* Number of unique beta determinants 2282755
* Number of unique alpha determinants 2282755
.. >>>>> [ RES MEM : 28.770493 GB ] [ VIRT MEM : 38.479721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66731.406899 s ] [ CPU TIME: 4605870.332544 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 51273302
* Number of threads for diagonalization 72
* Memory(Gb) 74.74256183207035
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1480811972 0.000830 0.271E-02 -154.0549920971 0.004429 0.393E-01
2 -154.1591287038 0.000079 0.531E-03 -154.0911618527 0.001102 0.250E-02
3 -154.1596672733 0.000022 0.455E-04 -154.0964323327 0.000326 0.516E-03
4 -154.1597530084 0.000008 0.619E-05 -154.0978007227 0.000106 0.231E-03
5 -154.1597664440 0.000003 0.171E-05 -154.0981402530 0.000031 0.308E-04
6 -154.1597703326 0.000001 0.393E-06 -154.0982165928 0.000009 0.739E-05
7 -154.1597717754 0.000000 0.145E-06 -154.0982368366 0.000002 0.172E-05
8 -154.1597722395 0.000000 0.360E-07 -154.0982418485 0.000001 0.449E-06
9 -154.1597723538 0.000000 0.105E-07 -154.0982431130 0.000000 0.126E-06
10 -154.1597723846 0.000000 0.328E-08 -154.0982434544 0.000000 0.448E-07
11 -154.1597723935 0.000000 0.925E-09 -154.0982435673 0.000000 0.144E-07
12 -154.1597723960 0.000000 0.256E-09 -154.0982436079 0.000000 0.477E-08
13 -154.1597723967 0.000000 0.627E-10 -154.0982436206 0.000000 0.140E-08
14 -154.1597723969 0.000000 0.146E-10 -154.0982436244 0.000000 0.409E-09
1 -154.1597723969 0.000000 0.146E-10 -154.0982436244 0.000000 0.409E-09
2 -154.1597723969 0.000000 0.488E-11 -154.0982436252 0.000000 0.153E-09
3 -154.1597723969 0.000000 0.129E-11 -154.0982436256 0.000000 0.509E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 87.616718 GB ] [ VIRT MEM : 97.311768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224466.600387 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 28.404324 GB ] [ VIRT MEM : 38.097393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224472.813897 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1597723969243
* S^2 of state 1 0.5242290648284225E-11
* Energy of state 2 -154.0982436256169
* S^2 of state 2 0.1648679045706355E-09
* Saved determinants 51273302
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6024435 1.659907
# Total weight 0.6024435 1.707948
.. >>>>> [ RES MEM : 27.774563 GB ] [ VIRT MEM : 33.318184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225254.414045 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 50768012
.. >>>>> [ RES MEM : 27.774563 GB ] [ VIRT MEM : 33.318184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225254.528186 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 50768012
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1597723969243
* PT2 Energy denominator -154.0982436256169
.. >>>>> [ RES MEM : 45.088333 GB ] [ VIRT MEM : 50.661457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225304.322030 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 50324249
.. >>>>> [ RES MEM : 45.088333 GB ] [ VIRT MEM : 50.661457 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225304.430252 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 50324249
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 50630708
* Number of fragmented tasks 8448
* Number of threads for PT2 72
* Memory (Gb) 22.47444045629352
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1980575390 0.201E-02 0.2204108675 0.0069799959 1945.3995
4 -154.1973167983 0.154E-02 0.2186618357 0.0067914424 2313.9376
5 -154.1963765198 0.149E-02 0.2129135050 0.0066333161 2701.3080
6 -154.1961759933 0.128E-02 0.2120337544 0.0065907450 3074.5699
7 -154.1966928419 0.115E-02 0.2145897462 0.0066951755 3330.5839
8 -154.1967914670 0.997E-03 0.2151095511 0.0067131877 3539.5692
9 -154.1967104391 0.891E-03 0.2149557649 0.0066896680 3874.5689
10 -154.1963328590 0.880E-03 0.2128251829 0.0066190677 4006.2380
11 -154.1960421694 0.852E-03 0.2108154670 0.0065750989 4175.9353
12 -154.1958880615 0.735E-03 0.2100747132 0.0065435969 4258.7918
13 -154.1957290542 0.679E-03 0.2090912648 0.0065172969 4308.3048
14 -154.1956709926 0.630E-03 0.2087527971 0.0065058256 4508.4234
15 -154.1958372430 0.610E-03 0.2095502038 0.0065387560 4714.2781
16 -154.1957094917 0.585E-03 0.2088998637 0.0065125787 4769.5689
17 -154.1956312371 0.555E-03 0.2082024857 0.0065048943 4771.4873
18 -154.1956127557 0.523E-03 0.2080649538 0.0065021059 4985.2824
19 -154.1961100456 0.726E-03 0.2106746952 0.0065970415 5238.4421
20 -154.1959650518 0.704E-03 0.2098913189 0.0065690246 5500.5699
21 -154.1959333951 0.670E-03 0.2095786140 0.0065667668 5559.4197
22 -154.1959917666 0.626E-03 0.2097737822 0.0065832942 5636.9456
23 -154.1960072925 0.598E-03 0.2098221313 0.0065869918 5698.7927
24 -154.1960466459 0.567E-03 0.2100215666 0.0065945578 5778.9609
25 -154.1959720577 0.549E-03 0.2096380961 0.0065799400 5828.9740
26 -154.1960817558 0.539E-03 0.2104306973 0.0065963218 5916.5517
27 -154.1961509506 0.523E-03 0.2108597199 0.0066077703 6071.6853
28 -154.1960865335 0.508E-03 0.2106385979 0.0065914371 6354.4917
29 -154.1961179648 0.491E-03 0.2108855714 0.0065955307 6498.0096
30 -154.1960635979 0.446E-03 0.2105382780 0.0065862941 6654.8488
31 -154.1960752043 0.431E-03 0.2105175275 0.0065909768 6691.6601
32 -154.1961321988 0.421E-03 0.2109948855 0.0065970567 6849.7986
33 -154.1962169961 0.415E-03 0.2116083392 0.0066079572 7087.3607
34 -154.1961376887 0.411E-03 0.2111231915 0.0065942038 7228.6575
37 -154.1961315976 0.390E-03 0.2110107113 0.0065944213 7339.1578
38 -154.1961419430 0.380E-03 0.2111321445 0.0065941639 7489.4289
39 -154.1960852259 0.374E-03 0.2109044190 0.0065817163 7595.0954
41 -154.1959727116 0.377E-03 0.2101788804 0.0065640828 7703.2812
42 -154.1959932961 0.369E-03 0.2102689613 0.0065687071 7785.1538
43 -154.1959634645 0.361E-03 0.2100596192 0.0065647707 7975.3839
44 -154.1958883620 0.361E-03 0.2095632388 0.0065526901 8100.8300
47 -154.1957913750 0.349E-03 0.2087577286 0.0065427365 8318.9434
49 -154.1958382636 0.331E-03 0.2089055216 0.0065553302 8437.6892
51 -154.1959404373 0.329E-03 0.2094467617 0.0065751291 8583.6672
52 -154.1959581960 0.327E-03 0.2094952173 0.0065797246 8613.5374
54 -154.1959955606 0.317E-03 0.2096979005 0.0065864477 8670.5153
56 -154.1958888136 0.309E-03 0.2090507623 0.0065687824 8780.2229
58 -154.1959795030 0.307E-03 0.2096180548 0.0065830978 8818.6293
59 -154.1959230952 0.307E-03 0.2092189768 0.0065752978 8862.3891
60 -154.1959043787 0.303E-03 0.2091755164 0.0065701367 8980.3541
61 -154.1959141895 0.295E-03 0.2092009198 0.0065726225 9009.6464
65 -154.1958788569 0.285E-03 0.2089337186 0.0065678609 9042.9139
67 -154.1958370217 0.280E-03 0.2087453078 0.0065588532 9049.6214
68 -154.1958609111 0.277E-03 0.2088471814 0.0065639483 9102.8115
69 -154.1958100039 0.277E-03 0.2085332998 0.0065553132 9154.1190
71 -154.1958453349 0.271E-03 0.2087562214 0.0065614192 9223.3896
73 -154.1959285434 0.273E-03 0.2092759129 0.0065748234 9274.8407
74 -154.1959845966 0.275E-03 0.2095178724 0.0065870046 9360.5181
76 -154.1960456782 0.274E-03 0.2098353892 0.0065984475 9370.2981
77 -154.1961347216 0.285E-03 0.2103633101 0.0066138086 9439.4806
78 -154.1961277109 0.281E-03 0.2103053379 0.0066128964 9495.1190
79 -154.1961324290 0.278E-03 0.2103145039 0.0066142725 9535.4943
80 -154.1961432897 0.274E-03 0.2104254835 0.0066147375 9610.7870
82 -154.1961256976 0.267E-03 0.2103533244 0.0066109244 9627.5650
84 -154.1962065100 0.266E-03 0.2108394465 0.0066245121 9697.5390
85 -154.1962286297 0.264E-03 0.2109921663 0.0066276396 9708.1924
86 -154.1962187607 0.261E-03 0.2109090243 0.0066264318 9773.6500
87 -154.1962362754 0.259E-03 0.2110416595 0.0066287501 9812.8251
89 -154.1962038267 0.255E-03 0.2108487222 0.0066230488 9875.2179
90 -154.1961895264 0.253E-03 0.2107765612 0.0066203744 9884.3960
91 -154.1961453007 0.254E-03 0.2105032433 0.0066131374 9981.2670
92 -154.1961506585 0.251E-03 0.2105293954 0.0066142202 10005.2624
93 -154.1961535686 0.248E-03 0.2105355987 0.0066152245 10025.9942
94 -154.1961589031 0.244E-03 0.2105261557 0.0066169448 10087.3839
96 -154.1961823663 0.241E-03 0.2106778142 0.0066208438 10122.7603
97 -154.1961494446 0.241E-03 0.2104876809 0.0066149208 10150.1499
98 -154.1961573869 0.237E-03 0.2105614776 0.0066154318 10165.7409
100 -154.1962539381 0.243E-03 0.2111199077 0.0066323531 10194.0079
101 -154.1962320602 0.242E-03 0.2110032630 0.0066283427 10216.0312
103 -154.1962076653 0.238E-03 0.2108032718 0.0066256170 10279.4099
104 -154.1962469641 0.239E-03 0.2110288492 0.0066327562 10351.2855
105 -154.1962572568 0.237E-03 0.2111137499 0.0066338007 10381.1474
106 -154.1962301710 0.237E-03 0.2110091984 0.0066275622 10389.9559
107 -154.1962236986 0.235E-03 0.2109588991 0.0066267487 10446.3450
109 -154.1962539597 0.233E-03 0.2111490845 0.0066318114 10462.6898
110 -154.1962204961 0.233E-03 0.2109587130 0.0066257736 10503.1370
111 -154.1961797024 0.235E-03 0.2106819982 0.0066196273 10585.6574
113 -154.1961822300 0.230E-03 0.2107578952 0.0066184173 10598.5239
114 -154.1961613734 0.229E-03 0.2106329887 0.0066146487 10610.7120
115 -154.1961457690 0.228E-03 0.2105645963 0.0066113515 10683.7828
117 -154.1960817502 0.229E-03 0.2101895925 0.0066002637 10704.6670
118 -154.1960557646 0.228E-03 0.2100243545 0.0065960409 10742.6162
120 -154.1960789318 0.225E-03 0.2101860897 0.0065991790 10798.4751
122 -154.1960364662 0.224E-03 0.2099547942 0.0065913941 10827.4967
123 -154.1960314975 0.222E-03 0.2099185131 0.0065906091 10903.3459
124 -154.1960300579 0.220E-03 0.2098883750 0.0065910131 10974.0241
125 -154.1960314082 0.218E-03 0.2098890192 0.0065915603 10995.9174
126 -154.1960440624 0.217E-03 0.2099525760 0.0065941186 11081.8564
128 -154.1960319558 0.214E-03 0.2098865454 0.0065919184 11115.6880
129 -154.1960517088 0.211E-03 0.2099961312 0.0065956918 11139.3468
131 -154.1960085146 0.210E-03 0.2097714130 0.0065874905 11200.2861
132 -154.1960096051 0.209E-03 0.2097980250 0.0065871933 11202.3987
134 -154.1959997104 0.207E-03 0.2097146546 0.0065861471 11297.2486
136 -154.1960092032 0.203E-03 0.2097594679 0.0065881486 11320.4091
137 -154.1960060622 0.202E-03 0.2097590335 0.0065873586 11396.1910
141 -154.1960690835 0.201E-03 0.2101367547 0.0065983157 11434.6618
142 -154.1960777194 0.200E-03 0.2101768084 0.0066000245 11482.5214
143 -154.1960862853 0.199E-03 0.2102270562 0.0066015608 11539.8012
145 -154.1961019901 0.198E-03 0.2103389149 0.0066037315 11559.8562
146 -154.1961069581 0.196E-03 0.2103544231 0.0066051265 11599.7902
147 -154.1960993461 0.195E-03 0.2102992458 0.0066039976 11652.3895
148 -154.1961009036 0.194E-03 0.2103192844 0.0066040267 11669.0826
149 -154.1960973354 0.192E-03 0.2102840121 0.0066038985 11721.2732
150 -154.1961142572 0.190E-03 0.2103539498 0.0066074525 11730.5348
151 -154.1961105356 0.189E-03 0.2103283471 0.0066070117 11740.9151
152 -154.1960898576 0.188E-03 0.2101912036 0.0066037981 11845.1709
154 -154.1960539422 0.188E-03 0.2099739118 0.0065975244 11890.4081
155 -154.1960365629 0.188E-03 0.2098538330 0.0065950985 11934.5426
156 -154.1960383242 0.186E-03 0.2098812929 0.0065949454 11954.0300
157 -154.1960315160 0.186E-03 0.2098201823 0.0065942185 11999.3593
158 -154.1960230572 0.185E-03 0.2097837244 0.0065923311 12021.8290
159 -154.1960139565 0.184E-03 0.2097346590 0.0065906320 12062.5148
160 -154.1960128003 0.183E-03 0.2097209182 0.0065906200 12086.1625
161 -154.1960226813 0.182E-03 0.2097659438 0.0065927805 12121.4233
163 -154.1960147650 0.180E-03 0.2097261608 0.0065912059 12182.5646
165 -154.1960317867 0.176E-03 0.2098557444 0.0065934121 12214.0940
167 -154.1960201424 0.175E-03 0.2097621318 0.0065921581 12233.4402
168 -154.1960205278 0.174E-03 0.2097806687 0.0065918690 12324.7679
170 -154.1960436008 0.172E-03 0.2099178327 0.0065956823 12359.9630
171 -154.1960361726 0.171E-03 0.2098635489 0.0065947041 12378.4636
172 -154.1960352888 0.170E-03 0.2098539154 0.0065946756 12476.0799
174 -154.1960224900 0.168E-03 0.2097847748 0.0065921414 12501.1660
175 -154.1959980649 0.169E-03 0.2096342700 0.0065880992 12542.0531
176 -154.1959958180 0.168E-03 0.2096122403 0.0065879778 12582.5750
177 -154.1959726690 0.169E-03 0.2094688976 0.0065841122 12619.0422
179 -154.1959839537 0.167E-03 0.2095191965 0.0065864585 12632.0951
181 -154.1959699108 0.166E-03 0.2094571561 0.0065835844 12672.1449
182 -154.1959571179 0.166E-03 0.2093947314 0.0065809907 12710.7073
185 -154.1959547522 0.165E-03 0.2093770096 0.0065806183 12716.6142
186 -154.1959830548 0.167E-03 0.2095489671 0.0065854672 12758.9118
188 -154.1959482107 0.167E-03 0.2093324150 0.0065797420 12782.7032
189 -154.1959300852 0.167E-03 0.2092216335 0.0065767246 12801.5692
190 -154.1959344928 0.166E-03 0.2092477715 0.0065774960 12823.4405
191 -154.1959167924 0.166E-03 0.2091248067 0.0065749097 12855.1987
192 -154.1959159326 0.165E-03 0.2091195292 0.0065747823 12893.4773
193 -154.1959093084 0.165E-03 0.2090879637 0.0065733465 12969.6751
194 -154.1959214996 0.164E-03 0.2091358135 0.0065761400 12991.1290
195 -154.1959375514 0.164E-03 0.2092357753 0.0065787712 13003.8403
198 -154.1959435399 0.163E-03 0.2092727158 0.0065797448 13100.1469
203 -154.1959713734 0.162E-03 0.2095019011 0.0065828131 13117.6074
205 -154.1959608108 0.161E-03 0.2094443497 0.0065809116 13186.6930
207 -154.1959653826 0.159E-03 0.2094747496 0.0065815810 13189.2037
209 -154.1959566400 0.158E-03 0.2094253927 0.0065800347 13200.2994
210 -154.1959451033 0.158E-03 0.2093438492 0.0065783419 13215.9030
212 -154.1959725483 0.158E-03 0.2095004969 0.0065831433 13228.3802
213 -154.1959768251 0.158E-03 0.2095310406 0.0065837454 13239.8107
214 -154.1959663265 0.157E-03 0.2094638567 0.0065820638 13284.2481
215 -154.1959614728 0.157E-03 0.2094445137 0.0065810697 13305.5218
216 -154.1959617843 0.156E-03 0.2094524594 0.0065809007 13350.0730
217 -154.1959755392 0.156E-03 0.2095365291 0.0065831904 13369.2089
218 -154.1959654710 0.155E-03 0.2094832960 0.0065812387 13423.9412
222 -154.1959360124 0.152E-03 0.2093123261 0.0065760883 13478.9527
224 -154.1959042239 0.153E-03 0.2091196196 0.0065707136 13507.0307
226 -154.1959000402 0.151E-03 0.2090809828 0.0065703790 13527.8138
227 -154.1959232037 0.153E-03 0.2092099980 0.0065745087 13535.8947
228 -154.1959170278 0.152E-03 0.2091608465 0.0065737308 13631.5460
230 -154.1959049391 0.152E-03 0.2090791979 0.0065719092 13638.1127
231 -154.1958847106 0.152E-03 0.2089449603 0.0065688808 13666.3064
232 -154.1958770263 0.152E-03 0.2089081552 0.0065673575 13726.4563
234 -154.1959297213 0.155E-03 0.2092214900 0.0065763475 13730.0202
235 -154.1959274825 0.154E-03 0.2092051329 0.0065760569 13773.7969
241 -154.1959353125 0.151E-03 0.2092433856 0.0065775168 13790.2772
242 -154.1959327560 0.150E-03 0.2092257444 0.0065771682 13829.6253
244 -154.1959482826 0.149E-03 0.2093070318 0.0065800749 13865.5161
245 -154.1959370280 0.149E-03 0.2092316912 0.0065784435 13873.2264
247 -154.1959499487 0.148E-03 0.2093032773 0.0065808162 13903.9021
250 -154.1959658255 0.147E-03 0.2093924005 0.0065836500 13929.1570
251 -154.1959704527 0.146E-03 0.2094143713 0.0065846235 13974.1825
253 -154.1959646654 0.145E-03 0.2094042232 0.0065830574 13993.8301
255 -154.1959958406 0.146E-03 0.2096013066 0.0065882154 14009.3618
256 -154.1960102398 0.146E-03 0.2096757958 0.0065909714 14046.6959
257 -154.1959867283 0.147E-03 0.2095452041 0.0065865526 14069.4847
258 -154.1959921893 0.146E-03 0.2095695064 0.0065876746 14095.1221
259 -154.1959887995 0.146E-03 0.2095343660 0.0065874267 14104.8405
260 -154.1959762426 0.146E-03 0.2094586351 0.0065852702 14160.5018
263 -154.1959955278 0.145E-03 0.2095757520 0.0065885376 14184.1534
264 -154.1960076300 0.145E-03 0.2096579457 0.0065904054 14207.3856
266 -154.1960081913 0.144E-03 0.2096479582 0.0065908596 14246.2966
267 -154.1960110604 0.144E-03 0.2096722748 0.0065911344 14264.1295
269 -154.1960143256 0.142E-03 0.2096935426 0.0065916442 14274.5823
270 -154.1960006995 0.142E-03 0.2096100885 0.0065893226 14304.3719
271 -154.1959926083 0.141E-03 0.2095551893 0.0065880718 14346.1751
272 -154.1959874191 0.141E-03 0.2095232241 0.0065871920 14392.4877
275 -154.1959856300 0.139E-03 0.2095051555 0.0065870672 14415.7351
276 -154.1959872289 0.139E-03 0.2095135022 0.0065873762 14464.2686
279 -154.1959943653 0.138E-03 0.2095619312 0.0065884038 14485.7715
281 -154.1960026985 0.137E-03 0.2096405742 0.0065890862 14487.5437
284 -154.1960096192 0.137E-03 0.2096964467 0.0065899895 14536.6773
287 -154.1960111639 0.136E-03 0.2097108644 0.0065900914 14549.7241
288 -154.1960053194 0.135E-03 0.2096569265 0.0065895777 14552.4030
289 -154.1960070849 0.135E-03 0.2096580703 0.0065901898 14618.8970
292 -154.1960117072 0.134E-03 0.2096862384 0.0065909010 14686.9870
296 -154.1960165873 0.133E-03 0.2097217474 0.0065915417 14696.9135
297 -154.1960251991 0.132E-03 0.2097810323 0.0065928361 14719.4880
298 -154.1960142706 0.132E-03 0.2097169225 0.0065909378 14794.5141
302 -154.1960205917 0.131E-03 0.2097426969 0.0065923068 14827.0960
306 -154.1960252749 0.130E-03 0.2097849166 0.0065928278 14857.1316
307 -154.1960191186 0.130E-03 0.2097459801 0.0065917855 14908.4619
308 -154.1960125675 0.129E-03 0.2097080155 0.0065906132 14933.6133
311 -154.1960121422 0.128E-03 0.2097045559 0.0065905017 14960.2467
312 -154.1960108271 0.128E-03 0.2096949452 0.0065903294 15005.2308
314 -154.1960207267 0.127E-03 0.2097500659 0.0065920724 15063.1751
317 -154.1960074455 0.126E-03 0.2096617340 0.0065899741 15071.5347
319 -154.1960099897 0.126E-03 0.2096784627 0.0065903331 15092.9145
322 -154.1960077704 0.125E-03 0.2096880146 0.0065895049 15116.7169
323 -154.1960142409 0.124E-03 0.2097268907 0.0065905997 15136.4336
324 -154.1960211937 0.124E-03 0.2097588178 0.0065920686 15171.9230
328 -154.1960386141 0.123E-03 0.2098660765 0.0065949181 15207.7440
329 -154.1960319570 0.123E-03 0.2098236607 0.0065938786 15263.1835
330 -154.1960338503 0.123E-03 0.2098356485 0.0065941748 15319.0977
340 -154.1960316257 0.121E-03 0.2098243920 0.0065936671 15337.1369
342 -154.1960225261 0.120E-03 0.2097522289 0.0065925460 15365.9358
343 -154.1960218616 0.120E-03 0.2097388928 0.0065926788 15406.9161
346 -154.1960226986 0.119E-03 0.2097418888 0.0065929296 15412.0931
347 -154.1960230916 0.119E-03 0.2097567610 0.0065928096 15418.4524
348 -154.1960104291 0.119E-03 0.2096848530 0.0065905301 15440.2072
350 -154.1960093295 0.118E-03 0.2096779234 0.0065903224 15452.2881
351 -154.1959991051 0.119E-03 0.2096148170 0.0065886593 15479.9522
352 -154.1960059374 0.118E-03 0.2096542191 0.0065898532 15506.8008
356 -154.1959957081 0.118E-03 0.2095958960 0.0065880305 15542.5679
359 -154.1959756967 0.117E-03 0.2094723924 0.0065847551 15594.6820
361 -154.1959745301 0.116E-03 0.2094661135 0.0065844813 15601.6889
362 -154.1959802126 0.116E-03 0.2095039981 0.0065853041 15615.8830
363 -154.1959792733 0.116E-03 0.2094998188 0.0065850880 15627.7268
364 -154.1959798021 0.115E-03 0.2094992034 0.0065853014 15640.7738
367 -154.1959973739 0.116E-03 0.2095919918 0.0065886527 15717.0224
371 -154.1959980830 0.116E-03 0.2095968793 0.0065887241 15732.1317
372 -154.1959910488 0.115E-03 0.2095479277 0.0065876892 15756.0089
375 -154.1959933090 0.115E-03 0.2095724067 0.0065877735 15786.6324
378 -154.1959893480 0.114E-03 0.2095578879 0.0065868662 15821.1667
380 -154.1959882748 0.114E-03 0.2095579240 0.0065865404 15870.0530
383 -154.1959940545 0.113E-03 0.2095958394 0.0065874485 15910.1836
387 -154.1959910276 0.112E-03 0.2095787511 0.0065868216 15924.7557
388 -154.1959882805 0.112E-03 0.2095613640 0.0065863903 15937.2169
390 -154.1959847847 0.111E-03 0.2095482557 0.0065855759 16013.6011
395 -154.1960029643 0.111E-03 0.2096490143 0.0065888482 16063.5939
398 -154.1960039484 0.110E-03 0.2096594607 0.0065888568 16092.5221
402 -154.1960019853 0.109E-03 0.2096372909 0.0065886869 16094.7170
403 -154.1959993214 0.109E-03 0.2096226902 0.0065881983 16110.2439
405 -154.1959950404 0.108E-03 0.2096019054 0.0065873152 16132.5029
406 -154.1959804157 0.108E-03 0.2095115389 0.0065848367 16185.3164
410 -154.1959773650 0.107E-03 0.2095007405 0.0065841847 16204.0236
411 -154.1959783705 0.107E-03 0.2095040919 0.0065844051 16230.7721
415 -154.1959759510 0.107E-03 0.2094808823 0.0065841737 16250.8580
418 -154.1959853777 0.107E-03 0.2095377432 0.0065857876 16252.1494
420 -154.1959899446 0.107E-03 0.2095710727 0.0065864075 16269.4193
421 -154.1959877443 0.107E-03 0.2095579778 0.0065860215 16290.6971
422 -154.1959852545 0.106E-03 0.2095491226 0.0065854443 16301.3312
423 -154.1959783020 0.106E-03 0.2095108870 0.0065841719 16370.9660
428 -154.1959721722 0.106E-03 0.2094741511 0.0065832214 16380.6326
430 -154.1959788728 0.106E-03 0.2095240996 0.0065841182 16424.4320
432 -154.1959653471 0.106E-03 0.2094455097 0.0065817075 16457.6882
437 -154.1959830414 0.105E-03 0.2095533151 0.0065846411 16470.0271
440 -154.1959659034 0.105E-03 0.2094540268 0.0065816166 16494.6698
442 -154.1959724463 0.105E-03 0.2094787097 0.0065831725 16565.1900
450 -154.1959760042 0.104E-03 0.2095023216 0.0065838207 16614.4223
455 -154.1959665650 0.103E-03 0.2094538937 0.0065819450 16651.4325
459 -154.1959606141 0.102E-03 0.2094225841 0.0065808663 16659.3904
462 -154.1959616445 0.102E-03 0.2094233082 0.0065812113 16716.0126
467 -154.1959568305 0.101E-03 0.2094017394 0.0065802100 16717.5000
470 -154.1959603622 0.101E-03 0.2094220199 0.0065807562 16772.1689
474 -154.1959514106 0.100E-03 0.2093758690 0.0065789931 16773.5451
479 -154.1959504675 0.997E-04 0.2093743338 0.0065787076 16800.4121
480 -154.1959536625 0.995E-04 0.2093887444 0.0065794034 16826.5220
482 -154.1959582785 0.993E-04 0.2094231437 0.0065799687 16836.7491
483 -154.1959542108 0.992E-04 0.2094013136 0.0065791991 16861.9909
484 -154.1959595638 0.991E-04 0.2094299975 0.0065801734 16890.0892
487 -154.1959636485 0.987E-04 0.2094582764 0.0065808526 16897.1511
489 -154.1959677104 0.977E-04 0.2094765755 0.0065817107 16935.2755
490 -154.1959719364 0.976E-04 0.2095061680 0.0065823242 16949.6517
494 -154.1959712817 0.971E-04 0.2094863757 0.0065825675 17014.3485
503 -154.1959688104 0.958E-04 0.2094796296 0.0065819095 17022.4689
504 -154.1959653544 0.957E-04 0.2094617796 0.0065812526 17029.5944
506 -154.1959720436 0.955E-04 0.2094942365 0.0065826240 17043.0490
507 -154.1959849487 0.962E-04 0.2095671408 0.0065849460 17064.4125
511 -154.1959871254 0.955E-04 0.2095781361 0.0065852632 17087.6410
513 -154.1959923681 0.954E-04 0.2096000290 0.0065864082 17095.8146
515 -154.1959907606 0.951E-04 0.2095904445 0.0065860938 17111.2518
516 -154.1959888897 0.949E-04 0.2095797578 0.0065857547 17112.2905
520 -154.1959806623 0.945E-04 0.2095378883 0.0065841771 17123.1377
525 -154.1959679609 0.940E-04 0.2094693511 0.0065817825 17168.9390
528 -154.1959527434 0.939E-04 0.2093749180 0.0065792394 17170.2490
530 -154.1959548779 0.934E-04 0.2093997484 0.0065792558 17198.4878
535 -154.1959428463 0.932E-04 0.2093256171 0.0065772321 17210.5759
536 -154.1959479765 0.932E-04 0.2093485333 0.0065783192 17232.6187
539 -154.1959468643 0.927E-04 0.2093355151 0.0065782909 17254.4021
541 -154.1959429101 0.926E-04 0.2093049636 0.0065777778 17298.3591
542 -154.1959410869 0.924E-04 0.2092963042 0.0065773831 17300.8932
544 -154.1959340636 0.922E-04 0.2092590561 0.0065760722 17325.6808
545 -154.1959376237 0.921E-04 0.2092827390 0.0065766174 17346.5370
548 -154.1959302886 0.920E-04 0.2092369023 0.0065754053 17348.4917
553 -154.1959149736 0.915E-04 0.2091397776 0.0065729243 17368.9671
556 -154.1959202598 0.913E-04 0.2091787749 0.0065736982 17445.8651
557 -154.1959145700 0.914E-04 0.2091452531 0.0065726874 17589.3998
577 -154.1959061495 0.896E-04 0.2090757236 0.0065716932 17593.1749
582 -154.1959001760 0.890E-04 0.2090384508 0.0065706812 17598.1061
583 -154.1958950139 0.890E-04 0.2090058896 0.0065698586 17647.7299
585 -154.1958882823 0.889E-04 0.2089650463 0.0065687141 17692.4285
591 -154.1958875474 0.886E-04 0.2089722888 0.0065682676 17697.2540
593 -154.1958844879 0.883E-04 0.2089541094 0.0065677266 17723.0220
595 -154.1958965772 0.884E-04 0.2090228899 0.0065698824 17759.0241
597 -154.1958977626 0.881E-04 0.2090270584 0.0065702096 17769.4121
601 -154.1958916350 0.878E-04 0.2089852467 0.0065692810 17782.2839
607 -154.1959008177 0.870E-04 0.2090381544 0.0065708841 17813.7262
611 -154.1958994888 0.870E-04 0.2090204445 0.0065708509 17817.6692
612 -154.1958975529 0.869E-04 0.2090066718 0.0065705534 17885.2428
618 -154.1958959812 0.862E-04 0.2089946363 0.0065703640 17900.1737
622 -154.1959014510 0.859E-04 0.2090237259 0.0065713284 17918.8464
624 -154.1959043090 0.856E-04 0.2090385053 0.0065718504 17930.0947
625 -154.1959120940 0.859E-04 0.2090880870 0.0065731113 17935.4441
626 -154.1959078267 0.858E-04 0.2090606391 0.0065724331 17953.9721
630 -154.1958898413 0.858E-04 0.2089493066 0.0065694504 17961.1825
632 -154.1958940856 0.858E-04 0.2089736617 0.0065702142 17969.4678
633 -154.1958941974 0.857E-04 0.2089751637 0.0065701965 17978.2125
634 -154.1958910909 0.856E-04 0.2089613103 0.0065695422 18003.0127
638 -154.1958880874 0.851E-04 0.2089425788 0.0065690321 18028.5671
641 -154.1958855205 0.847E-04 0.2089261859 0.0065686214 18037.3484
643 -154.1958882492 0.845E-04 0.2089425140 0.0065690566 18039.2729
645 -154.1958849478 0.845E-04 0.2089284771 0.0065683156 18115.4339
657 -154.1958677160 0.834E-04 0.2087901367 0.0065662884 18142.5370
661 -154.1958672907 0.830E-04 0.2087866954 0.0065662431 18156.8692
664 -154.1958769639 0.835E-04 0.2088471183 0.0065677997 18164.9591
666 -154.1958814931 0.834E-04 0.2088844809 0.0065683248 18182.2799
669 -154.1958792655 0.832E-04 0.2088615293 0.0065681997 18193.6879
672 -154.1958690980 0.832E-04 0.2087998637 0.0065664568 18291.5427
682 -154.1958616325 0.824E-04 0.2087609320 0.0065651050 18297.6044
686 -154.1958566239 0.821E-04 0.2087302249 0.0065642633 18320.3369
689 -154.1958621835 0.818E-04 0.2087613078 0.0065652941 18366.2140
694 -154.1958629336 0.814E-04 0.2087606419 0.0065655946 18387.6501
708 -154.1958580660 0.797E-04 0.2087143707 0.0065652344 18428.1196
709 -154.1958575250 0.796E-04 0.2087102154 0.0065651814 18461.3492
710 -154.1958559825 0.795E-04 0.2086991856 0.0065649702 18469.7264
718 -154.1958504940 0.790E-04 0.2086634622 0.0065640569 18503.7995
722 -154.1958431648 0.787E-04 0.2086174270 0.0065629315 18540.5115
735 -154.1958407292 0.778E-04 0.2086039254 0.0065625184 18566.4895
737 -154.1958435564 0.778E-04 0.2086184252 0.0065630980 18581.3712
743 -154.1958477312 0.775E-04 0.2086494602 0.0065636278 18585.1600
746 -154.1958478894 0.773E-04 0.2086561071 0.0065635226 18651.4259
747 -154.1958451637 0.773E-04 0.2086441412 0.0065629893 18690.0960
762 -154.1958394460 0.764E-04 0.2086221237 0.0065616626 18698.6559
768 -154.1958327973 0.760E-04 0.2085836894 0.0065605057 18715.8732
769 -154.1958358167 0.759E-04 0.2086094762 0.0065608715 18720.6282
770 -154.1958323508 0.759E-04 0.2085894963 0.0065602622 18728.9504
772 -154.1958294820 0.758E-04 0.2085740018 0.0065597370 18762.4963
778 -154.1958269263 0.754E-04 0.2085538048 0.0065594126 18774.2857
780 -154.1958205086 0.753E-04 0.2085133463 0.0065583599 18776.7859
785 -154.1958139383 0.749E-04 0.2084687329 0.0065573525 18806.0401
786 -154.1958149379 0.748E-04 0.2084768414 0.0065574802 18810.4237
794 -154.1958259059 0.744E-04 0.2085576985 0.0065589311 18857.6353
796 -154.1958215296 0.742E-04 0.2085296380 0.0065582281 18865.1720
800 -154.1958203042 0.739E-04 0.2085259644 0.0065579150 18908.3619
808 -154.1958268462 0.733E-04 0.2085696772 0.0065588895 18920.5663
814 -154.1958211731 0.731E-04 0.2085345911 0.0065579295 18969.3701
828 -154.1958222002 0.725E-04 0.2085391056 0.0065580618 18982.5175
831 -154.1958171724 0.723E-04 0.2085177136 0.0065569331 19003.3700
833 -154.1958221764 0.722E-04 0.2085465990 0.0065577944 19046.9179
835 -154.1958257100 0.721E-04 0.2085684053 0.0065583751 19056.2659
843 -154.1958226424 0.716E-04 0.2085394877 0.0065581095 19070.1938
844 -154.1958229458 0.716E-04 0.2085427978 0.0065581330 19202.4814
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 48.188278 GB ] [ VIRT MEM : 61.421612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244715.259370 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 50383081
.. >>>>> [ RES MEM : 48.188278 GB ] [ VIRT MEM : 61.421612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244715.367033 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 50383081
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 50710669
* Number of fragmented tasks 9196
* Number of threads for PT2 72
* Memory (Gb) 22.47734879281372
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1375958578 0.185E-02 0.2230538425 0.0073390759 2030.7795
4 -154.1373808222 0.133E-02 0.2219406469 0.0072977008 2438.9574
5 -154.1368341492 0.111E-02 0.2193442623 0.0071886882 2917.1765
6 -154.1372044315 0.991E-03 0.2215582265 0.0072432768 3293.5179
7 -154.1372039326 0.834E-03 0.2215225057 0.0072462879 3575.5284
8 -154.1368156404 0.823E-03 0.2189433434 0.0071871434 3911.4867
9 -154.1370927634 0.868E-03 0.2207065134 0.0072332084 4226.8736
10 -154.1373756227 0.818E-03 0.2219280046 0.0072947768 4370.0006
12 -154.1379529246 0.101E-02 0.2253063602 0.0073936592 4548.5762
13 -154.1377564982 0.950E-03 0.2241681080 0.0073575252 4689.3654
14 -154.1376177431 0.888E-03 0.2233582740 0.0073331931 4903.6064
15 -154.1376133600 0.826E-03 0.2234531696 0.0073285875 5093.1306
16 -154.1376858822 0.793E-03 0.2238225145 0.0073451341 5143.6216
17 -154.1376961934 0.745E-03 0.2236477319 0.0073535130 5265.1458
18 -154.1374044186 0.761E-03 0.2219482525 0.0073028659 5356.6473
19 -154.1373037124 0.722E-03 0.2214809275 0.0072825234 5643.0210
20 -154.1373427752 0.686E-03 0.2217476627 0.0072873966 5897.8574
21 -154.1370167283 0.731E-03 0.2197998361 0.0072315630 5989.2068
23 -154.1368787564 0.670E-03 0.2190631547 0.0072071962 6059.9834
24 -154.1368779893 0.641E-03 0.2190689638 0.0072066980 6200.9130
25 -154.1367046909 0.658E-03 0.2180307956 0.0071785837 6205.6085
26 -154.1367392404 0.633E-03 0.2182716628 0.0071836245 6345.5257
27 -154.1368855531 0.627E-03 0.2189714244 0.0072133458 6566.1525
28 -154.1369114737 0.604E-03 0.2190335256 0.0072210023 6704.7062
29 -154.1369688454 0.563E-03 0.2194275917 0.0072293824 6930.8565
30 -154.1370656712 0.553E-03 0.2199570787 0.0072470154 7027.0957
31 -154.1369371937 0.550E-03 0.2192265741 0.0072238562 7070.3487
32 -154.1368955269 0.534E-03 0.2190892380 0.0072135374 7278.5085
33 -154.1370103075 0.510E-03 0.2195814599 0.0072393810 7468.9795
34 -154.1369568125 0.497E-03 0.2193011564 0.0072291119 7570.5736
35 -154.1369746191 0.483E-03 0.2193395181 0.0072337758 7614.4075
36 -154.1369232028 0.472E-03 0.2190333375 0.0072244161 7683.9645
37 -154.1369524842 0.445E-03 0.2191312005 0.0072314377 7844.2545
39 -154.1371091361 0.437E-03 0.2201022980 0.0072568848 7899.2936
40 -154.1371515279 0.429E-03 0.2203629282 0.0072637280 7979.5290
41 -154.1371930862 0.421E-03 0.2205611229 0.0072727171 8100.8788
42 -154.1371782067 0.411E-03 0.2205403327 0.0072686946 8270.3316
43 -154.1372975854 0.419E-03 0.2213209940 0.0072871163 8441.2899
44 -154.1373693190 0.410E-03 0.2217546255 0.0072988952 8497.7615
46 -154.1372863421 0.402E-03 0.2212347724 0.0072852187 8580.5364
47 -154.1372857536 0.396E-03 0.2212465631 0.0072852163 8654.1775
49 -154.1373117619 0.381E-03 0.2213812690 0.0072907767 8831.5735
50 -154.1372809295 0.375E-03 0.2211839043 0.0072855558 8833.6004
51 -154.1372667661 0.368E-03 0.2211157426 0.0072829249 9053.9054
53 -154.1371974389 0.342E-03 0.2206855344 0.0072717526 9091.1215
55 -154.1372408117 0.333E-03 0.2207650209 0.0072840440 9224.9095
56 -154.1372973516 0.328E-03 0.2210489137 0.0072952478 9302.1154
58 -154.1372719179 0.317E-03 0.2209359666 0.0072899633 9407.6545
60 -154.1373138216 0.308E-03 0.2211257531 0.0072989478 9432.1524
61 -154.1372946643 0.295E-03 0.2210171883 0.0072953961 9483.9599
62 -154.1373228131 0.291E-03 0.2211339021 0.0073016949 9493.6225
64 -154.1374037154 0.294E-03 0.2216485797 0.0073146650 9499.3870
65 -154.1374203686 0.290E-03 0.2217432669 0.0073176034 9602.2495
69 -154.1374048654 0.278E-03 0.2216801297 0.0073137694 9661.5122
70 -154.1374185276 0.275E-03 0.2217228181 0.0073173579 9674.6805
71 -154.1374229765 0.271E-03 0.2217458602 0.0073181974 9755.7725
72 -154.1374321766 0.265E-03 0.2218718215 0.0073179768 9763.7348
73 -154.1374746898 0.265E-03 0.2221277620 0.0073251912 9791.1585
74 -154.1374448420 0.263E-03 0.2219343999 0.0073203826 9869.4602
75 -154.1374102006 0.262E-03 0.2217721697 0.0073132783 9896.6789
76 -154.1373906183 0.258E-03 0.2216394662 0.0073104154 9934.5106
77 -154.1373571705 0.257E-03 0.2214436514 0.0073044607 9987.8965
78 -154.1374300192 0.264E-03 0.2218488638 0.0073178144 10064.4154
80 -154.1374225176 0.257E-03 0.2217807882 0.0073169872 10199.4686
84 -154.1374333793 0.252E-03 0.2219109328 0.0073172818 10248.0065
85 -154.1373981107 0.252E-03 0.2216728585 0.0073117496 10272.6414
86 -154.1374145580 0.250E-03 0.2217714938 0.0073147347 10328.5286
87 -154.1374020856 0.247E-03 0.2216960505 0.0073129591 10401.1084
88 -154.1374065621 0.244E-03 0.2217683832 0.0073125281 10415.0035
89 -154.1373939735 0.242E-03 0.2216855108 0.0073105372 10424.4951
91 -154.1374081677 0.243E-03 0.2216888470 0.0073152300 10572.5807
94 -154.1374326717 0.246E-03 0.2217745222 0.0073210042 10609.9541
95 -154.1374059618 0.245E-03 0.2216369984 0.0073159013 10676.2253
97 -154.1374231368 0.240E-03 0.2217215344 0.0073192022 10711.3278
98 -154.1374266898 0.233E-03 0.2216987539 0.0073211148 10734.7741
100 -154.1373744350 0.232E-03 0.2213998295 0.0073118704 10777.2787
101 -154.1373528517 0.230E-03 0.2212786958 0.0073078670 10811.9454
103 -154.1373280711 0.229E-03 0.2210784432 0.0073054154 10851.6609
104 -154.1373210395 0.227E-03 0.2210540183 0.0073038757 10919.8197
105 -154.1373579772 0.228E-03 0.2212618066 0.0073105493 10983.5701
107 -154.1373196771 0.226E-03 0.2210160441 0.0073042955 10996.5380
109 -154.1373342362 0.222E-03 0.2210241268 0.0073091016 11079.4232
111 -154.1373709706 0.219E-03 0.2212552175 0.0073150612 11128.6848
112 -154.1373337120 0.221E-03 0.2210398649 0.0073086972 11130.0055
113 -154.1373363617 0.219E-03 0.2209936124 0.0073109798 11188.2814
114 -154.1373398112 0.217E-03 0.2210088247 0.0073117652 11235.2274
115 -154.1373020979 0.218E-03 0.2207897390 0.0073050271 11283.8455
118 -154.1373328338 0.213E-03 0.2209642639 0.0073102593 11285.0943
119 -154.1373430935 0.211E-03 0.2210231673 0.0073121012 11309.6528
120 -154.1373649514 0.210E-03 0.2211039743 0.0073173379 11408.8151
122 -154.1374452674 0.211E-03 0.2215269276 0.0073331457 11456.4555
123 -154.1374523053 0.209E-03 0.2215805537 0.0073342951 11487.0767
124 -154.1374582951 0.208E-03 0.2216242955 0.0073351522 11558.0085
125 -154.1374632876 0.206E-03 0.2216701206 0.0073356520 11606.2734
126 -154.1374497483 0.205E-03 0.2216069537 0.0073328450 11654.1895
127 -154.1374285291 0.204E-03 0.2215008899 0.0073286477 11696.0249
128 -154.1374217078 0.203E-03 0.2214352489 0.0073282687 11750.3623
131 -154.1374188935 0.198E-03 0.2214899974 0.0073259688 11790.0685
132 -154.1374352834 0.198E-03 0.2215811051 0.0073288497 11810.7858
134 -154.1374463797 0.194E-03 0.2216065301 0.0073316814 11834.6120
135 -154.1374391310 0.193E-03 0.2215374913 0.0073311106 11883.2168
137 -154.1374183911 0.191E-03 0.2214391148 0.0073269096 11925.7015
138 -154.1374100281 0.190E-03 0.2213895088 0.0073253849 12066.0705
142 -154.1374034162 0.185E-03 0.2213137715 0.0073251461 12113.8995
143 -154.1373731535 0.186E-03 0.2211450252 0.0073195549 12120.7178
144 -154.1373697630 0.185E-03 0.2211360205 0.0073187162 12167.5413
145 -154.1373852910 0.184E-03 0.2212380247 0.0073211925 12186.3307
146 -154.1373767365 0.183E-03 0.2211942483 0.0073194593 12217.6644
147 -154.1373687597 0.182E-03 0.2211641334 0.0073174791 12270.0764
148 -154.1373367941 0.178E-03 0.2209428272 0.0073130875 12280.1416
149 -154.1373113147 0.178E-03 0.2207717607 0.0073091735 12380.4636
151 -154.1372814076 0.179E-03 0.2205570438 0.0073051054 12450.4956
153 -154.1372788420 0.178E-03 0.2205131851 0.0073053483 12455.4766
154 -154.1372851302 0.177E-03 0.2205433359 0.0073067039 12493.1655
155 -154.1372888344 0.175E-03 0.2205869287 0.0073067439 12562.3244
156 -154.1372834306 0.174E-03 0.2205713740 0.0073053295 12648.1716
158 -154.1372775691 0.172E-03 0.2205509049 0.0073039439 12656.8698
159 -154.1372764338 0.171E-03 0.2205500774 0.0073035515 12690.2808
160 -154.1372646272 0.170E-03 0.2205070770 0.0073008009 12724.6979
162 -154.1372989108 0.175E-03 0.2206723582 0.0073077067 12728.8608
163 -154.1372792822 0.173E-03 0.2205499915 0.0073043354 12808.2203
165 -154.1372634455 0.172E-03 0.2204669182 0.0073013818 12824.3804
167 -154.1372466324 0.172E-03 0.2203694374 0.0072983555 12867.3705
168 -154.1372402815 0.171E-03 0.2203482683 0.0072968925 12895.3755
169 -154.1372482829 0.170E-03 0.2204276332 0.0072976506 12973.4231
170 -154.1372709054 0.170E-03 0.2205567031 0.0073015701 12985.6613
171 -154.1372943349 0.171E-03 0.2206646795 0.0073065460 13053.4907
172 -154.1372899213 0.169E-03 0.2206595365 0.0073050132 13083.0866
173 -154.1372933268 0.168E-03 0.2206987416 0.0073050911 13098.2346
174 -154.1372946494 0.167E-03 0.2207178681 0.0073051496 13112.7735
175 -154.1373024151 0.166E-03 0.2207715974 0.0073062225 13226.4561
179 -154.1372785439 0.164E-03 0.2206338944 0.0073019529 13244.2047
181 -154.1372807967 0.164E-03 0.2206306742 0.0073029548 13302.0533
182 -154.1372743419 0.163E-03 0.2206040065 0.0073015086 13381.7926
185 -154.1372979713 0.161E-03 0.2207655457 0.0073052252 13438.9707
189 -154.1372986527 0.158E-03 0.2208089310 0.0073042248 13478.8427
190 -154.1372949601 0.157E-03 0.2208048585 0.0073031734 13491.6136
191 -154.1372943760 0.156E-03 0.2208068350 0.0073028995 13547.1082
193 -154.1372832786 0.155E-03 0.2207669440 0.0073002407 13624.7167
194 -154.1372845818 0.154E-03 0.2207877794 0.0073001231 13693.6525
198 -154.1372988356 0.151E-03 0.2208788762 0.0073026597 13720.1105
199 -154.1373059711 0.150E-03 0.2209183548 0.0073041672 13738.7045
201 -154.1373284918 0.150E-03 0.2210616293 0.0073078741 13788.8736
203 -154.1373333314 0.149E-03 0.2211020181 0.0073084072 13820.2061
205 -154.1373239359 0.148E-03 0.2210076719 0.0073079523 13831.5805
207 -154.1373200443 0.146E-03 0.2209782132 0.0073074219 13851.4701
208 -154.1373053378 0.147E-03 0.2208941284 0.0073047216 13880.8978
210 -154.1373003325 0.145E-03 0.2208665736 0.0073038425 13882.2645
213 -154.1373373603 0.144E-03 0.2210882927 0.0073102652 13959.2994
214 -154.1373273899 0.144E-03 0.2210366159 0.0073083311 13972.7543
215 -154.1373227943 0.143E-03 0.2210165224 0.0073073442 13996.4608
216 -154.1373149020 0.143E-03 0.2209808739 0.0073056341 14029.2366
218 -154.1373200422 0.142E-03 0.2210339861 0.0073060155 14115.8752
220 -154.1373160904 0.141E-03 0.2210119488 0.0073052520 14145.2689
222 -154.1373042763 0.140E-03 0.2209329323 0.0073035355 14152.7366
224 -154.1373073536 0.139E-03 0.2209712265 0.0073036607 14240.2942
226 -154.1373262462 0.138E-03 0.2210804077 0.0073069441 14250.0837
228 -154.1373312564 0.137E-03 0.2211075907 0.0073078659 14288.3256
229 -154.1373101706 0.138E-03 0.2209835127 0.0073042522 14340.2491
231 -154.1372924538 0.137E-03 0.2208912390 0.0073009122 14359.3981
233 -154.1372660503 0.138E-03 0.2207392776 0.0072961721 14361.3137
234 -154.1372698417 0.137E-03 0.2207686129 0.0072966236 14394.3649
235 -154.1372732831 0.137E-03 0.2207939100 0.0072970962 14437.9415
236 -154.1372712335 0.136E-03 0.2207809032 0.0072967439 14453.1824
237 -154.1372648405 0.136E-03 0.2207376292 0.0072957924 14551.3605
244 -154.1372836399 0.132E-03 0.2208696139 0.0072983098 14562.4064
245 -154.1372979121 0.133E-03 0.2209569163 0.0073007588 14571.4006
247 -154.1372984053 0.132E-03 0.2209665387 0.0073004958 14614.9736
250 -154.1372937402 0.132E-03 0.2209361023 0.0072998132 14664.1081
251 -154.1372861246 0.132E-03 0.2208822751 0.0072987462 14684.7564
252 -154.1372994497 0.132E-03 0.2209582223 0.0073011312 14704.5067
253 -154.1373027244 0.131E-03 0.2209709723 0.0073018935 14736.1625
254 -154.1373069407 0.131E-03 0.2209876782 0.0073028694 14747.5795
255 -154.1373087431 0.130E-03 0.2209944123 0.0073033136 14764.2702
256 -154.1373223861 0.131E-03 0.2210671728 0.0073058160 14777.6008
257 -154.1373133298 0.129E-03 0.2210111177 0.0073042610 14802.0486
258 -154.1373221796 0.129E-03 0.2210717682 0.0073055889 14833.0434
259 -154.1373100882 0.129E-03 0.2210037075 0.0073033683 14868.9365
263 -154.1372798979 0.128E-03 0.2207983269 0.0072987767 14988.0382
267 -154.1372315777 0.127E-03 0.2205032501 0.0072906262 15010.0515
268 -154.1372364330 0.126E-03 0.2205447759 0.0072910454 15055.7781
271 -154.1372343330 0.125E-03 0.2205424675 0.0072903340 15091.6734
272 -154.1372340629 0.125E-03 0.2205309285 0.0072904752 15134.8824
275 -154.1372325770 0.125E-03 0.2205386112 0.0072897878 15146.9086
276 -154.1372280966 0.124E-03 0.2205172522 0.0072888806 15191.5567
277 -154.1372184152 0.124E-03 0.2204516526 0.0072874180 15195.4728
279 -154.1372114489 0.125E-03 0.2204104529 0.0072862266 15224.8235
281 -154.1372209343 0.124E-03 0.2204703584 0.0072877496 15231.6011
283 -154.1372350860 0.124E-03 0.2205448322 0.0072903952 15232.7413
284 -154.1372317056 0.124E-03 0.2205249326 0.0072898184 15310.5035
287 -154.1372309032 0.122E-03 0.2204844710 0.0072906328 15386.8687
292 -154.1372258446 0.121E-03 0.2204456892 0.0072901837 15433.0781
294 -154.1372252969 0.120E-03 0.2204432593 0.0072901571 15474.8799
296 -154.1372169575 0.119E-03 0.2203823128 0.0072889529 15488.6895
297 -154.1372136655 0.119E-03 0.2203569201 0.0072885045 15523.2831
299 -154.1372202669 0.118E-03 0.2203799667 0.0072901291 15631.7362
305 -154.1372014312 0.116E-03 0.2202596425 0.0072871328 15699.3598
308 -154.1372120028 0.115E-03 0.2203277154 0.0072888260 15710.2550
310 -154.1372228905 0.115E-03 0.2203813239 0.0072910220 15721.6243
311 -154.1372249247 0.115E-03 0.2203936681 0.0072913406 15756.8218
312 -154.1372297452 0.114E-03 0.2204262349 0.0072921463 15765.6707
316 -154.1372372921 0.114E-03 0.2204651188 0.0072935690 15844.2199
320 -154.1372424233 0.113E-03 0.2205078803 0.0072941510 15892.1696
322 -154.1372531333 0.113E-03 0.2205820445 0.0072957338 15981.6645
328 -154.1372733504 0.112E-03 0.2207062978 0.0072991883 15997.5584
329 -154.1372614112 0.113E-03 0.2206343682 0.0072971610 16011.1458
333 -154.1372805363 0.112E-03 0.2207451108 0.0073004333 16065.1758
335 -154.1372803195 0.111E-03 0.2207412432 0.0073004876 16066.7566
339 -154.1372635648 0.111E-03 0.2206428033 0.0072976221 16074.4220
340 -154.1372704821 0.110E-03 0.2206910270 0.0072986730 16087.0990
342 -154.1372514625 0.111E-03 0.2205660108 0.0072956977 16129.3545
343 -154.1372495749 0.110E-03 0.2205537339 0.0072953408 16149.2480
344 -154.1372447940 0.110E-03 0.2205289664 0.0072944141 16198.5517
348 -154.1372531243 0.110E-03 0.2205944830 0.0072954285 16204.2449
350 -154.1372382740 0.109E-03 0.2205079155 0.0072928549 16245.7852
351 -154.1372390091 0.109E-03 0.2205080114 0.0072931830 16257.8853
352 -154.1372431193 0.109E-03 0.2205263012 0.0072940155 16269.4005
353 -154.1372396682 0.108E-03 0.2204970720 0.0072936239 16306.4310
356 -154.1372378779 0.108E-03 0.2204780963 0.0072934903 16314.5722
357 -154.1372394333 0.107E-03 0.2204837823 0.0072939069 16369.3204
360 -154.1372354135 0.107E-03 0.2204666544 0.0072930677 16377.6885
361 -154.1372431420 0.107E-03 0.2205197705 0.0072941876 16451.5646
362 -154.1372458860 0.107E-03 0.2205461202 0.0072944325 16470.9137
369 -154.1372626145 0.105E-03 0.2206429709 0.0072973726 16498.1022
371 -154.1372626275 0.105E-03 0.2206499751 0.0072971909 16592.1724
375 -154.1372425035 0.104E-03 0.2205244430 0.0072939190 16674.4180
383 -154.1372405913 0.104E-03 0.2204964613 0.0072941219 16679.7035
384 -154.1372440079 0.104E-03 0.2205168780 0.0072946960 16682.8725
385 -154.1372367041 0.104E-03 0.2204647175 0.0072936896 16731.4528
386 -154.1372330245 0.104E-03 0.2204417495 0.0072930529 16763.3514
387 -154.1372320042 0.103E-03 0.2204290834 0.0072930733 16789.6603
388 -154.1372307281 0.103E-03 0.2204223399 0.0072928039 16794.3274
390 -154.1372418448 0.103E-03 0.2204879240 0.0072946922 16834.1319
392 -154.1372517154 0.103E-03 0.2205573051 0.0072961097 16841.9387
394 -154.1372393456 0.102E-03 0.2204831893 0.0072939636 16867.1196
395 -154.1372341756 0.101E-03 0.2204556070 0.0072929729 16887.7189
398 -154.1372518827 0.102E-03 0.2205585724 0.0072961478 16891.5316
400 -154.1372437162 0.102E-03 0.2205051186 0.0072948832 16898.3557
401 -154.1372372545 0.102E-03 0.2204655400 0.0072937770 16900.0324
402 -154.1372352934 0.101E-03 0.2204553596 0.0072933795 16956.3187
404 -154.1372333473 0.101E-03 0.2204408764 0.0072931600 16962.9403
405 -154.1372350139 0.101E-03 0.2204477658 0.0072935252 17061.9112
407 -154.1372268886 0.100E-03 0.2204013992 0.0072920272 17066.2334
415 -154.1372043928 0.100E-03 0.2202633132 0.0072881984 17107.3615
420 -154.1372154237 0.994E-04 0.2203262250 0.0072901752 17119.5465
421 -154.1372084565 0.994E-04 0.2202865599 0.0072889384 17140.2416
422 -154.1372050487 0.992E-04 0.2202724074 0.0072881975 17174.3460
423 -154.1372125441 0.984E-04 0.2202973357 0.0072901246 17194.2671
425 -154.1372174876 0.980E-04 0.2203264862 0.0072909759 17221.7056
431 -154.1372130438 0.970E-04 0.2203133129 0.0072899217 17243.3605
432 -154.1372068018 0.970E-04 0.2202760422 0.0072888337 17290.7916
437 -154.1371927480 0.963E-04 0.2202063435 0.0072860483 17312.5914
439 -154.1371974233 0.959E-04 0.2202200682 0.0072872298 17325.2729
440 -154.1371914805 0.959E-04 0.2201856195 0.0072861638 17348.5296
442 -154.1372033189 0.959E-04 0.2202463229 0.0072884974 17379.8755
444 -154.1372061400 0.955E-04 0.2202532044 0.0072892565 17388.2408
446 -154.1372084899 0.951E-04 0.2202593481 0.0072898542 17401.9205
449 -154.1372127512 0.946E-04 0.2202705578 0.0072911083 17428.5685
452 -154.1371992667 0.946E-04 0.2202128809 0.0072880412 17436.4719
453 -154.1372056716 0.946E-04 0.2202459717 0.0072892484 17470.7605
454 -154.1372071397 0.944E-04 0.2202673127 0.0072891948 17504.1527
455 -154.1372130056 0.944E-04 0.2203020570 0.0072902254 17515.3630
460 -154.1372065365 0.948E-04 0.2202476987 0.0072895100 17535.1578
463 -154.1372016872 0.943E-04 0.2202183842 0.0072887239 17588.3393
472 -154.1372022819 0.929E-04 0.2202218060 0.0072888181 17600.0749
473 -154.1372035860 0.927E-04 0.2202300975 0.0072890325 17635.8890
474 -154.1372023613 0.925E-04 0.2202235896 0.0072887820 17645.1145
475 -154.1371959665 0.925E-04 0.2201855762 0.0072876734 17665.8354
479 -154.1372042145 0.924E-04 0.2202456442 0.0072888208 17676.9305
482 -154.1372060688 0.921E-04 0.2202553600 0.0072891685 17694.9289
483 -154.1372164780 0.925E-04 0.2203213436 0.0072908495 17709.6115
484 -154.1372261008 0.928E-04 0.2203754455 0.0072925932 17745.5686
489 -154.1372222862 0.919E-04 0.2203637497 0.0072916700 17810.2171
492 -154.1372230895 0.916E-04 0.2203687015 0.0072918172 17836.8308
496 -154.1372143025 0.911E-04 0.2203176959 0.0072902301 17858.9555
497 -154.1372126919 0.909E-04 0.2203094224 0.0072899099 17871.6900
502 -154.1372223039 0.902E-04 0.2203738763 0.0072913350 17915.7222
511 -154.1372256685 0.892E-04 0.2203760022 0.0072924369 17951.1134
513 -154.1372254510 0.888E-04 0.2203737821 0.0072924601 17970.6674
516 -154.1372248665 0.890E-04 0.2203747328 0.0072922514 17981.3831
520 -154.1372290616 0.884E-04 0.2203981655 0.0072930219 17988.0356
521 -154.1372273554 0.883E-04 0.2203916626 0.0072926541 18002.3465
525 -154.1372269398 0.876E-04 0.2203800922 0.0072928973 18043.1328
531 -154.1372348633 0.878E-04 0.2204286234 0.0072943006 18109.5744
537 -154.1372163363 0.874E-04 0.2203119708 0.0072912513 18117.7966
539 -154.1372199735 0.871E-04 0.2203348774 0.0072918463 18161.6684
542 -154.1372153718 0.867E-04 0.2203084842 0.0072909794 18169.1575
544 -154.1372198662 0.866E-04 0.2203376695 0.0072917115 18212.6505
545 -154.1372174402 0.865E-04 0.2203159013 0.0072914419 18223.5684
550 -154.1371931272 0.860E-04 0.2201826046 0.0072868881 18241.5283
553 -154.1371943633 0.855E-04 0.2201894639 0.0072871264 18269.3494
556 -154.1371983612 0.853E-04 0.2202141368 0.0072877515 18274.9094
557 -154.1371995557 0.851E-04 0.2202233810 0.0072878815 18330.5665
559 -154.1371943867 0.849E-04 0.2201857061 0.0072872091 18346.3397
562 -154.1371922017 0.848E-04 0.2201899065 0.0072863800 18375.5475
564 -154.1371852844 0.847E-04 0.2201500832 0.0072851685 18423.8965
569 -154.1371894676 0.842E-04 0.2201807303 0.0072857217 18440.8928
570 -154.1371906697 0.840E-04 0.2201880934 0.0072859321 18502.3600
578 -154.1371909518 0.840E-04 0.2201968569 0.0072858686 18513.5925
579 -154.1371976940 0.841E-04 0.2202370795 0.0072869971 18583.4395
586 -154.1372191909 0.842E-04 0.2203496124 0.0072910639 18628.7514
591 -154.1372273682 0.843E-04 0.2204070809 0.0072922759 18654.1081
593 -154.1372414574 0.838E-04 0.2204731823 0.0072952227 18737.4166
606 -154.1372247218 0.826E-04 0.2203795193 0.0072921509 18749.8676
608 -154.1372194163 0.824E-04 0.2203500838 0.0072911649 18772.6757
612 -154.1372281940 0.822E-04 0.2204032387 0.0072926133 18801.3935
614 -154.1372252340 0.820E-04 0.2203822376 0.0072921942 18811.6246
616 -154.1372210644 0.819E-04 0.2203517273 0.0072916233 18841.4596
618 -154.1372181056 0.816E-04 0.2203416421 0.0072909189 18846.4399
622 -154.1372205329 0.812E-04 0.2203433725 0.0072916605 18883.9394
625 -154.1372168893 0.810E-04 0.2203256325 0.0072908782 18896.3470
626 -154.1372192719 0.809E-04 0.2203395498 0.0072912865 18898.4034
627 -154.1372210687 0.808E-04 0.2203500726 0.0072916251 18951.6484
637 -154.1372114810 0.804E-04 0.2202933395 0.0072899272 18960.2826
638 -154.1371935791 0.798E-04 0.2201853140 0.0072867813 18988.5976
639 -154.1371923100 0.797E-04 0.2201776340 0.0072865818 18989.6030
640 -154.1371937745 0.796E-04 0.2201901601 0.0072867423 19026.6395
642 -154.1371888058 0.794E-04 0.2201602801 0.0072859012 19044.9224
645 -154.1371894427 0.791E-04 0.2201704289 0.0072858653 19115.4355
657 -154.1371944900 0.779E-04 0.2202077977 0.0072866179 19133.3041
658 -154.1371966468 0.778E-04 0.2202220274 0.0072869677 19262.1620
========== ================= =========== =============== =============== =================
n_d = 72511399
Using pt2-matching weight in selection
# PT2 weight 0.6024435 1.659907
# Total weight 0.6024435 1.707948
.. >>>>> [ RES MEM : 40.258488 GB ] [ VIRT MEM : 45.779106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264291.939773 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 50768012
.. >>>>> [ RES MEM : 40.258488 GB ] [ VIRT MEM : 45.779106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264292.051067 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 50768012
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.6238070 1.603060
# Total weight 0.6238070 1.649456
* Correlation ratio 0.9398982504660316
Summary at N_det = 51273302
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15977240 -154.09824363
# Excit. (au) 0.00000000 0.06152877
# Excit. (eV) 0.00000000 1.67428380
# PT2 -0.03606876 0.00007037 -0.03895420 0.00007673
# rPT2 -0.03583366 0.00006991 -0.03867239 0.00007618
#
# E+PT2 -154.19584116 0.00007037 -154.13719783 0.00007673
# E+rPT2 -154.19560605 0.00006991 -154.13691601 0.00007618
# Excit. (au) 0.00000000 0.00009952 0.05864333 0.00010411
# Excit. (eV) 0.00000000 0.00270803 1.59576702 0.00283310
# ============ ============================= =============================
N_det = 51273302
N_states = 2
N_sop = 2028674
* State 1
< S^2 > = 5.242290648284225E-012
E = -154.159772396924
Variance = 0.208653503183223
PT norm = 8.100046463636221E-002
PT2 = -3.606876454556772E-002
rPT2 = -3.583365722327958E-002
E+PT2 = -154.195841161470 +/- 7.037012276069307E-005
E+rPT2 = -154.195606054148 +/- 6.991142861522400E-005
* State 2
< S^2 > = 1.648679045706355E-010
E = -154.098243625617
Variance = 0.220232726264761
PT norm = 8.536522072444065E-002
PT2 = -3.895420198721915E-002
rPT2 = -3.867238775456031E-002
E+PT2 = -154.137197827604 +/- 7.673231938508095E-005
E+rPT2 = -154.136916013371 +/- 7.617719930548761E-005
-----
Variational Energy difference (au | eV)
Delta E = 6.152877130736556E-002 1.67428380089706
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.864333386571412E-002 1.59576701818860
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.869004077609929E-002 1.59703797845298
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.247784372581
Vee = 149.357380327414
Vecp = 0.000000000000000E+000
T = 154.280812041198
State 2
---------
Vnn = 99.4498196070447
Ven = -556.971741291589
Vee = 149.205027348372
Vecp = 0.000000000000000E+000
T = 154.218650710556
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0449 -154.20091767
-0.0525 -154.20058985
-0.0584 -154.20080227
-0.0660 -154.20116155
-0.0810 -154.20385971
-0.0966 -154.21178482
-0.1195 -154.21440052
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0487 -154.14194293 0.05897473 1.60478487
-0.0569 -154.14206446 0.05852539 1.59255748
-0.0641 -154.14164393 0.05915833 1.60978089
-0.0740 -154.14132198 0.05983957 1.62831838
-0.0728 -154.15332870 0.05053102 1.37501949
-0.0787 -154.16013458 0.05165024 1.40547507
-0.0923 -154.16059036 0.05381016 1.46424964
=========== =================== =================== ===================
* Number of unique beta determinants 4114410
* Number of unique alpha determinants 4114410
.. >>>>> [ RES MEM : 64.493908 GB ] [ VIRT MEM : 77.617008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 314098.208061 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 122037711
* Number of threads for diagonalization 72
* Memory(Gb) 101.2613119743764
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1521343843 0.008802 0.729E-02 -154.0906654254 0.008984 0.782E-02
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 104.504452 GB ] [ VIRT MEM : 144.903156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363560.868613 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 63.588112 GB ] [ VIRT MEM : 76.707336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 363565.007776 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1521343842839
* S^2 of state 1 0.8802143089669113E-02
* Energy of state 2 -154.0906654254167
* S^2 of state 2 0.8984143831331276E-02
* Saved determinants 122037711
Wall time: 101:30:08
Reference in New Issue View Git Blame Copy Permalink