loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
5ecada33f8
CBD/CBD_CIPSI/D4h/Pop/2singlet/CBD_D4h.fci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

5137 lines
323 KiB
Plaintext
Raw Blame History

Date: 10/02/2021 21:30:45
===============
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://172.28.0.80:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017400 s ] [ CPU TIME: 2.363245 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.019643 s ] [ CPU TIME: 2.490746 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036592 s ] [ CPU TIME: 3.455620 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019417 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048638 s ] [ CPU TIME: 4.152225 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076017 s ] [ CPU TIME: 5.704257 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079096 s ] [ CPU TIME: 5.885167 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082934 s ] [ CPU TIME: 6.100947 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086199 s ] [ CPU TIME: 6.282397 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089842 s ] [ CPU TIME: 6.493884 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090839 s ] [ CPU TIME: 6.553022 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207723 s ] [ CPU TIME: 11.725059 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210645 s ] [ CPU TIME: 11.908388 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021568 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216209 s ] [ CPU TIME: 12.260408 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021572 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.218601 s ] [ CPU TIME: 12.412478 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 : 102.820645000000 s
wall time : 1.77924704551697 s ( x 57.7888524581616 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072693 GB ] [ VIRT MEM : 5.166660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.902292 s ] [ CPU TIME: 109.884504 s ] <<<<< ..
Buffers : 17.57608 MB / core
26.19048 % in 3.01147890090942 s 54.3019790649414 MB
Molecular integrals provided:
Size of MO map 54.1838569641113 MB
Number of MO integrals: 2820709
cpu time : 240.253372000000 s
wall time : 3.47788500785828 s ( x 69.0803092848521 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.536907 GB ] [ VIRT MEM : 5.707329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.350226 s ] [ CPU TIME: 349.779741 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.536907 GB ] [ VIRT MEM : 5.707329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.351866 s ] [ CPU TIME: 349.893955 s ] <<<<< ..
* Number of determinants 1321
* Dimension of the psi arrays 100000
Read psi_coef 1321 3
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.539188 GB ] [ VIRT MEM : 5.709568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.380402 s ] [ CPU TIME: 351.657654 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.539188 GB ] [ VIRT MEM : 5.709568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.381005 s ] [ CPU TIME: 351.700832 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.542210 GB ] [ VIRT MEM : 5.712555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.409234 s ] [ CPU TIME: 353.378620 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.542294 GB ] [ VIRT MEM : 5.712555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.450840 s ] [ CPU TIME: 356.241098 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.542294 GB ] [ VIRT MEM : 5.712555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.451452 s ] [ CPU TIME: 356.283878 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.542522 GB ] [ VIRT MEM : 5.715542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.452751 s ] [ CPU TIME: 356.367263 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.583500 GB ] [ VIRT MEM : 5.766422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.458851 s ] [ CPU TIME: 356.764615 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.583500 GB ] [ VIRT MEM : 5.766422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.459444 s ] [ CPU TIME: 356.806679 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.583500 GB ] [ VIRT MEM : 5.766422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.460657 s ] [ CPU TIME: 356.891893 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.583500 GB ] [ VIRT MEM : 5.766422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.461224 s ] [ CPU TIME: 356.932125 s ] <<<<< ..
* Number of unique alpha determinants 661
* Number of unique beta determinants 661
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.584717 GB ] [ VIRT MEM : 5.774647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.512397 s ] [ CPU TIME: 360.474497 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.584717 GB ] [ VIRT MEM : 5.774647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.513702 s ] [ CPU TIME: 360.566769 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.587952 GB ] [ VIRT MEM : 5.840866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.556206 s ] [ CPU TIME: 361.346543 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.587952 GB ] [ VIRT MEM : 5.840866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.556871 s ] [ CPU TIME: 361.393365 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.587952 GB ] [ VIRT MEM : 5.840866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.559716 s ] [ CPU TIME: 361.591722 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.587952 GB ] [ VIRT MEM : 5.840866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.561262 s ] [ CPU TIME: 361.699662 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.144493 s ] [ CPU TIME: 402.793725 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.145118 s ] [ CPU TIME: 402.838926 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.146273 s ] [ CPU TIME: 402.920205 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.147374 s ] [ CPU TIME: 402.997289 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.147658 s ] [ CPU TIME: 403.018365 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.981449 GB ] [ VIRT MEM : 7.723518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.148362 s ] [ CPU TIME: 403.067341 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.988571 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.158139 s ] [ CPU TIME: 403.758922 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.988571 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.158795 s ] [ CPU TIME: 403.805508 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.159832 s ] [ CPU TIME: 403.873276 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.160884 s ] [ CPU TIME: 403.947069 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.162287 s ] [ CPU TIME: 404.045345 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.163106 s ] [ CPU TIME: 404.103059 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.164114 s ] [ CPU TIME: 404.173844 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.164740 s ] [ CPU TIME: 404.217895 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.989223 GB ] [ VIRT MEM : 7.732658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.165019 s ] [ CPU TIME: 404.238173 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* 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 Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.5993895135 0.000000 0.396E-22 -153.5817161366 0.000000 0.133E-22 -153.4408712278 0.000000 0.265E-10
2 -153.5993895135 0.000000 0.139E-21 -153.5817161366 0.000000 0.334E-21 -153.4408712278 0.000000 0.417E-09
3 -153.5993895135 0.000000 0.993E-21 -153.5817161366 0.000000 0.499E-22 -153.4408712278 0.000000 0.387E-07
4 -153.5993895135 0.000000 0.209E-20 -153.5817161366 0.000000 0.716E-21 -153.4408712278 0.000000 0.971E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 0.992439 GB ] [ VIRT MEM : 7.737183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.251981 s ] [ CPU TIME: 410.383488 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.992439 GB ] [ VIRT MEM : 7.737183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.253284 s ] [ CPU TIME: 410.475372 s ] <<<<< ..
* Energy of state 1 -153.5993895134918
* S^2 of state 1 0.6151292219776696E-28
* Energy of state 2 -153.5817161366263
* S^2 of state 2 0.1262950590161257E-23
* Energy of state 3 -153.4408712277737
* S^2 of state 3 0.3160264581316512E-11
* Saved determinants 1321
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.337031 s ] [ CPU TIME: 415.388658 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000 1.000000
# Total weight 1.000000 2.123271 2.146362
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.337934 s ] [ CPU TIME: 415.453903 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.339226 s ] [ CPU TIME: 415.546553 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.340075 s ] [ CPU TIME: 415.606714 s ] <<<<< ..
* Number of generators 464
.. >>>>> [ RES MEM : 0.992752 GB ] [ VIRT MEM : 7.737427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.340400 s ] [ CPU TIME: 415.630048 s ] <<<<< ..
* Number of selectors 464
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.5993895134918
* PT2 Energy denominator -153.5817161366263
* PT2 Energy denominator -153.4408712277737
.. >>>>> [ RES MEM : 0.998791 GB ] [ VIRT MEM : 7.750118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.352395 s ] [ CPU TIME: 416.487780 s ] <<<<< ..
* Number of generators 46
.. >>>>> [ RES MEM : 0.998791 GB ] [ VIRT MEM : 7.750118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.352669 s ] [ CPU TIME: 416.508578 s ] <<<<< ..
* Number of selectors 46
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 46
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2502728410065174E-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 : 1.002892 GB ] [ VIRT MEM : 7.761429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.402484 s ] [ CPU TIME: 419.400152 s ] <<<<< ..
45 -154.2677481051 0.00 1.5921994657 0.6647636444 0.7888
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.009548 GB ] [ VIRT MEM : 7.761440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.173921 s ] [ CPU TIME: 474.415227 s ] <<<<< ..
* Number of generators 334
.. >>>>> [ RES MEM : 1.009548 GB ] [ VIRT MEM : 7.761440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.174202 s ] [ CPU TIME: 474.436102 s ] <<<<< ..
* Number of selectors 334
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 334
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2504795856773853E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
333 -154.1772887051 0.00 1.5575530858 0.2831071427 0.9996
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.015884 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.198946 s ] [ CPU TIME: 543.803258 s ] <<<<< ..
* Number of generators 141
.. >>>>> [ RES MEM : 1.015884 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.199234 s ] [ CPU TIME: 543.824526 s ] <<<<< ..
* Number of selectors 141
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 141
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2503410380333662E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
140 -154.0536313499 0.00 1.5212245704 0.3542223528 0.5054
========== ================= =========== =============== =============== =================
n_d = 2288
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000 1.000000
# Total weight 1.000000 2.123271 2.146362
.. >>>>> [ RES MEM : 1.015896 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.728925 s ] [ CPU TIME: 580.284451 s ] <<<<< ..
* Number of generators 464
.. >>>>> [ RES MEM : 1.015896 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.729211 s ] [ CPU TIME: 580.306078 s ] <<<<< ..
* Number of selectors 464
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7081975 1.253196 1.126747
# Total weight 0.7081975 2.660874 2.418407
* Correlation ratio 0.1670938434433947E-08
Summary at N_det = 1321
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.59938951 -153.58171614 -153.44087123
# Excit. (au) 0.00000000 0.01767338 0.15851829
# Excit. (eV) 0.00000000 0.48091727 4.31350395
# PT2 -0.66835859 0.00000000 -0.59557257 0.00000000 -0.61276012 0.00000000
# rPT2 -0.40147356 0.00000000 -0.46416433 0.00000000 -0.45248118 0.00000000
#
# E+PT2 -154.26774811 0.00000000 -154.17728871 0.00000000 -154.05363135 0.00000000
# E+rPT2 -154.00086308 0.00000000 -154.04588047 0.00000000 -153.89335240 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.09045940 0.00000000 0.21411676 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.46152661 0.00000000 5.82641595 0.00000000
# ============ ============================= ============================= =============================
N_det = 1321
N_states = 3
N_sop = 661
* State 1
< S^2 > = 6.151292219776696E-029
E = -153.599389513492
Variance = 1.59219946571645
PT norm = 0.815330389695243
PT2 = -0.668358591594337
rPT2 = -0.401473562843836
E+PT2 = -154.267748105086 +/- 0.000000000000000E+000
E+rPT2 = -154.000863076336 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.262950590161257E-024
E = -153.581716136626
Variance = 1.55755308578356
PT norm = 0.532078135886782
PT2 = -0.595572568516080
rPT2 = -0.464164331022316
E+PT2 = -154.177288705142 +/- 0.000000000000000E+000
E+rPT2 = -154.045880467649 +/- 0.000000000000000E+000
* State 3
< S^2 > = 3.160264581316512E-012
E = -153.440871227774
Variance = 1.52122457043402
PT norm = 0.595165819553620
PT2 = -0.612760122147386
rPT2 = -0.452481175559025
E+PT2 = -154.053631349921 +/- 0.000000000000000E+000
E+rPT2 = -153.893352403333 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.767337686558790E-002 0.480917267880829
Delta E = 0.158518285718117 4.31350394757586
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 9.045939994384433E-002 2.46152661180666
Delta E = 0.214116755165068 5.82641595234649
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -4.501739131288218E-002 -1.22498609077181
Delta E = 0.107510673002935 2.92551556625682
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.015896 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.732883 s ] [ CPU TIME: 580.568961 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 = -556.207021979384
Vee = 149.654680953081
Vecp = 0.000000000000000E+000
T = 153.503131905767
State 2
---------
Vnn = 99.4498196070447
Ven = -556.048789199059
Vee = 149.543762241840
Vecp = 0.000000000000000E+000
T = 153.473491213548
State 3
---------
Vnn = 99.4498196070447
Ven = -550.867759386749
Vee = 145.283957946297
Vecp = 0.000000000000000E+000
T = 152.693110605633
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.016846 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.779963 s ] [ CPU TIME: 583.918471 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.016846 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.783434 s ] [ CPU TIME: 584.147342 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.016846 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.787466 s ] [ CPU TIME: 584.422043 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.016846 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.891964 s ] [ CPU TIME: 591.618327 s ] <<<<< ..
* Number of unique alpha determinants 1102
* Number of unique beta determinants 1102
.. >>>>> [ RES MEM : 1.017551 GB ] [ VIRT MEM : 7.766094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.925763 s ] [ CPU TIME: 593.999389 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 3613
* Number of threads for diagonalization 72
* Memory(Gb) 0.8171629160642624E-02
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.5993895160 0.000000 0.726E+00 -153.5817166618 0.000000 0.702E-01 -153.4408774437 0.000006 0.149E+00
2 -153.7018369035 0.000214 0.650E-01 -153.6631150211 0.000008 0.609E-02 -153.5468848979 0.000267 0.228E-01
3 -153.7203432778 0.000233 0.132E-02 -153.6647324431 0.000001 0.150E-03 -153.5958135204 0.000108 0.159E+00
4 -153.7213746088 0.000059 0.350E-04 -153.6648161134 0.000000 0.629E-05 -153.6364148375 0.000172 0.612E-02
5 -153.7214107322 0.000013 0.232E-05 -153.6648195788 0.000000 0.139E-06 -153.6415935752 0.000109 0.531E-03
6 -153.7214125219 0.000002 0.295E-06 -153.6648196917 0.000000 0.480E-08 -153.6419551072 0.000023 0.187E-04
7 -153.7214128002 0.000000 0.160E-07 -153.6648196948 0.000000 0.131E-09 -153.6419677698 0.000001 0.130E-05
8 -153.7214128163 0.000000 0.355E-09 -153.6648196949 0.000000 0.534E-11 -153.6419684219 0.000000 0.717E-07
9 -153.7214128166 0.000000 0.172E-10 -153.6648196949 0.000000 0.362E-12 -153.6419684485 0.000000 0.815E-08
10 -153.7214128166 -0.000000 0.917E-12 -153.6648196949 0.000000 0.131E-12 -153.6419684515 0.000000 0.873E-09
11 -153.7214128166 -0.000000 0.262E-13 -153.6648196949 0.000000 0.669E-14 -153.6419684520 0.000000 0.425E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.025482 GB ] [ VIRT MEM : 7.911610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.259875 s ] [ CPU TIME: 617.645128 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.024334 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.260411 s ] [ CPU TIME: 617.683736 s ] <<<<< ..
* Energy of state 1 -153.7214128166274
* S^2 of state 1 -0.1916203781008850E-10
* Energy of state 2 -153.6648196949380
* S^2 of state 2 0.7377677483395561E-12
* Energy of state 3 -153.6419684520413
* S^2 of state 3 0.1256810019138467E-09
* Saved determinants 3613
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7081975 1.253196 1.126747
# Total weight 0.7081975 2.074831 1.304761
.. >>>>> [ RES MEM : 1.024334 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.487409 s ] [ CPU TIME: 630.654960 s ] <<<<< ..
* Number of generators 1623
.. >>>>> [ RES MEM : 1.024334 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.487743 s ] [ CPU TIME: 630.680345 s ] <<<<< ..
* Number of selectors 1623
* Number of comb teeth 29
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7214128166274
* PT2 Energy denominator -153.6648196949380
* PT2 Energy denominator -153.6419684520413
.. >>>>> [ RES MEM : 1.025333 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.504432 s ] [ CPU TIME: 631.873946 s ] <<<<< ..
* Number of generators 1185
.. >>>>> [ RES MEM : 1.025333 GB ] [ VIRT MEM : 7.909988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.504714 s ] [ CPU TIME: 631.894846 s ] <<<<< ..
* Number of selectors 1185
* Number of comb teeth 22
* pt2_n_tasks_max 1
* Number of tasks 1185
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5058730747550726E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1915651211 0.697E-04 1.4102426826 0.1859327098 4.1383
890 -154.1914569875 0.00 1.4102643605 0.1858776196 4.2772
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.096222 GB ] [ VIRT MEM : 7.972057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.820717 s ] [ CPU TIME: 932.439331 s ] <<<<< ..
* Number of generators 1496
.. >>>>> [ RES MEM : 1.096222 GB ] [ VIRT MEM : 7.972057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.821000 s ] [ CPU TIME: 932.460095 s ] <<<<< ..
* Number of selectors 1496
* Number of comb teeth 35
* pt2_n_tasks_max 1
* Number of tasks 1496
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5061002045869827E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1247252368 0.381E-03 1.3697597154 0.1835277678 1.3390
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.096539 GB ] [ VIRT MEM : 7.972076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.435202 s ] [ CPU TIME: 1043.799833 s ] <<<<< ..
* Number of generators 1278
.. >>>>> [ RES MEM : 1.096539 GB ] [ VIRT MEM : 7.972076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.435508 s ] [ CPU TIME: 1043.822448 s ] <<<<< ..
* Number of selectors 1278
* Number of comb teeth 9
* pt2_n_tasks_max 1
* Number of tasks 1278
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5059359617531300E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1555443109 0.287E-03 1.4778151459 0.2171073324 4.3385
1071 -154.1556255891 0.00 1.4779866998 0.2171391381 4.5062
========== ================= =========== =============== =============== =================
n_d = 6257
Using pt2-matching weight in selection
# PT2 weight 0.7081975 1.253196 1.126747
# Total weight 0.7081975 2.074831 1.304761
.. >>>>> [ RES MEM : 1.096920 GB ] [ VIRT MEM : 7.972076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.983782 s ] [ CPU TIME: 1360.890054 s ] <<<<< ..
* Number of generators 1623
.. >>>>> [ RES MEM : 1.096920 GB ] [ VIRT MEM : 7.972076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.984063 s ] [ CPU TIME: 1360.910914 s ] <<<<< ..
* Number of selectors 1623
* Number of comb teeth 29
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.6672441 1.093974 1.369961
# Total weight 0.6672441 1.811218 1.586400
* Correlation ratio 0.2353883198846013
Summary at N_det = 3613
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.72141282 -153.66481969 -153.64196845
# Excit. (au) 0.00000000 0.05659312 0.07944436
# Excit. (eV) 0.00000000 1.53997788 2.16179212
# PT2 -0.47004417 0.00000000 -0.46005014 0.00004405 -0.51365714 0.00000000
# rPT2 -0.39636819 0.00000000 -0.38869190 0.00003722 -0.42202006 0.00000000
#
# E+PT2 -154.19145699 0.00000000 -154.12486984 0.00004405 -154.15562559 0.00000000
# E+rPT2 -154.11778101 0.00000000 -154.05351159 0.00003722 -154.06398852 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.06658715 0.00004405 0.03583140 0.00000000
# Excit. (eV) 0.00000000 0.00000000 1.81192936 0.00119861 0.97502239 0.00000000
# ============ ============================= ============================= =============================
N_det = 3613
N_states = 3
N_sop = 1054
* State 1
< S^2 > = -1.916203781008850E-011
E = -153.721412816627
Variance = 1.41026436049101
PT norm = 0.431135268358923
PT2 = -0.470044170875134
rPT2 = -0.396368194404914
E+PT2 = -154.191456987503 +/- 0.000000000000000E+000
E+rPT2 = -154.117781011032 +/- 0.000000000000000E+000
* State 2
< S^2 > = 7.377677483395561E-013
E = -153.664819694938
Variance = 1.37002338435962
PT norm = 0.428468927702629
PT2 = -0.460050142261427
rPT2 = -0.388691898336397
E+PT2 = -154.124869837199 +/- 4.404796942013201E-005
E+rPT2 = -154.053511593274 +/- 3.721570167898243E-005
* State 3
< S^2 > = 1.256810019138467E-010
E = -153.641968452041
Variance = 1.47798669983231
PT norm = 0.465981907439424
PT2 = -0.513657137041289
rPT2 = -0.422020064082102
E+PT2 = -154.155625589083 +/- 0.000000000000000E+000
E+rPT2 = -154.063988516123 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 5.659312168941710E-002 1.53997788146054
Delta E = 7.944436458612358E-002 2.16179211566969
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.658715030312440E-002 1.81192935811271
Delta E = 3.583139841996874E-002 0.975022394618506
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.426941775794148E-002 1.74886061851727
Delta E = 5.379249490894722E-002 1.46376891529290
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.620271104597
Vee = 149.713523021510
Vecp = 0.000000000000000E+000
T = 153.735515659415
State 2
---------
Vnn = 99.4498196070447
Ven = -555.806720540050
Vee = 149.190261240811
Vecp = 0.000000000000000E+000
T = 153.501819997256
State 3
---------
Vnn = 99.4498196070447
Ven = -556.184303057276
Vee = 149.471016760304
Vecp = 0.000000000000000E+000
T = 153.621498237886
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4015 -163.19500065
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4642 -154.09281279 9.10218787 247.68324430
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4525 -156.42804747 6.76695318 184.13824716
=========== =================== =================== ===================
* Number of unique alpha determinants 1975
* Number of unique beta determinants 1975
.. >>>>> [ RES MEM : 1.097370 GB ] [ VIRT MEM : 7.970951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.306803 s ] [ CPU TIME: 1381.574837 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 8717
* Number of threads for diagonalization 72
* Memory(Gb) 0.1751954853534698E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.7195370001 0.001182 0.385E-01 -153.6575401951 0.004804 0.487E-01 -153.6408589816 0.000345 0.697E-01
2 -153.7931358139 0.000040 0.703E-02 -153.7381094268 0.000668 0.525E-02 -153.7304934365 0.000060 0.165E-01
3 -153.7961623758 0.000010 0.237E-03 -153.7395590943 0.000192 0.248E-03 -153.7343082717 0.000011 0.656E-03
4 -153.7964156330 0.000001 0.128E-04 -153.7396927742 0.000382 0.148E-04 -153.7348104915 0.000000 0.546E-04
5 -153.7964318087 0.000000 0.558E-06 -153.7397011709 0.000438 0.247E-04 -153.7348626561 0.000000 0.243E-05
6 -153.7964325504 0.000000 0.190E-07 -153.7396841541 0.000084 0.581E-04 -153.7348654487 0.000000 0.867E-07
7 -153.7964325731 0.000000 0.871E-09 -153.7396887270 0.000001 0.230E-05 -153.7348655491 0.000000 0.283E-08
8 -153.7964325741 0.000000 0.973E-10 -153.7396911857 0.000000 0.162E-06 -153.7348655522 0.000000 0.107E-09
9 -153.7964325742 -0.000000 0.511E-11 -153.7396913327 0.000000 0.479E-08 -153.7348655523 0.000000 0.544E-11
10 -153.7964325742 -0.000000 0.335E-12 -153.7396913383 0.000000 0.192E-09 -153.7348655523 0.000000 0.432E-12
11 -153.7964325742 -0.000000 0.119E-13 -153.7396913385 -0.000000 0.119E-10 -153.7348655523 0.000000 0.188E-13
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.110088 GB ] [ VIRT MEM : 7.992771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.627651 s ] [ CPU TIME: 1404.615245 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.986912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.628728 s ] [ CPU TIME: 1404.693280 s ] <<<<< ..
* Energy of state 1 -153.7964325742343
* S^2 of state 1 -0.5058584729593801E-10
* Energy of state 2 -153.7396913385123
* S^2 of state 2 -0.2058758593079319E-10
* Energy of state 3 -153.7348655523074
* S^2 of state 3 0.7012227861338418E-11
* Saved determinants 8717
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6672441 1.093974 1.369961
# Total weight 0.7244436 1.322569 1.369961
.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.986912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.218175 s ] [ CPU TIME: 1435.169073 s ] <<<<< ..
* Number of generators 6674
.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.986912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.218491 s ] [ CPU TIME: 1435.192322 s ] <<<<< ..
* Number of selectors 6674
* Number of comb teeth 56
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7964325742343
* PT2 Energy denominator -153.7396913385123
* PT2 Energy denominator -153.7348655523074
.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.987114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.236195 s ] [ CPU TIME: 1436.460444 s ] <<<<< ..
* Number of generators 5332
.. >>>>> [ RES MEM : 1.105408 GB ] [ VIRT MEM : 7.987114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.236502 s ] [ CPU TIME: 1436.482916 s ] <<<<< ..
* Number of selectors 5332
* Number of comb teeth 50
* pt2_n_tasks_max 1
* Number of tasks 5332
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1076219366490841
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1710985161 0.960E-03 1.2471680353 0.1294168321 5.2566
218 -154.1714075454 0.354E-05 1.2478666589 0.1295348619 6.3596
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.289288 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.862539 s ] [ CPU TIME: 1892.664573 s ] <<<<< ..
* Number of generators 6353
.. >>>>> [ RES MEM : 1.289288 GB ] [ VIRT MEM : 8.148945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.862834 s ] [ CPU TIME: 1892.685969 s ] <<<<< ..
* Number of selectors 6353
* Number of comb teeth 68
* pt2_n_tasks_max 1
* Number of tasks 6353
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1076957669481635
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1027073071 0.627E-03 1.1925099608 0.1287914395 3.2686
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.266464 GB ] [ VIRT MEM : 8.126045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.690409 s ] [ CPU TIME: 2158.177789 s ] <<<<< ..
* Number of generators 5535
.. >>>>> [ RES MEM : 1.266464 GB ] [ VIRT MEM : 8.126045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.690702 s ] [ CPU TIME: 2158.199408 s ] <<<<< ..
* Number of selectors 5535
* Number of comb teeth 52
* pt2_n_tasks_max 1
* Number of tasks 5535
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1076365688815713
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1243121645 0.527E-03 1.2583438882 0.1406444646 5.8118
========== ================= =========== =============== =============== =================
n_d = 15098
Using pt2-matching weight in selection
# PT2 weight 0.6672441 1.093974 1.369961
# Total weight 0.7244436 1.322569 1.369961
.. >>>>> [ RES MEM : 1.266716 GB ] [ VIRT MEM : 8.126045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.898591 s ] [ CPU TIME: 2588.679874 s ] <<<<< ..
* Number of generators 6674
.. >>>>> [ RES MEM : 1.266716 GB ] [ VIRT MEM : 8.126045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.898895 s ] [ CPU TIME: 2588.702550 s ] <<<<< ..
* Number of selectors 6674
* Number of comb teeth 56
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.6696943 0.9690320 1.540938
# Total weight 0.7271039 1.171519 1.540938
* Correlation ratio 0.3724723272840691
Summary at N_det = 8717
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.79643257 -153.73969134 -153.73486555
# Excit. (au) 0.00000000 0.05674124 0.06156702
# Excit. (eV) 0.00000000 1.54400827 1.67532465
# PT2 -0.37497243 0.00000188 -0.36302834 0.00013030 -0.38942905 0.00000651
# rPT2 -0.33197090 0.00000166 -0.32161126 0.00011544 -0.34141877 0.00000571
#
# E+PT2 -154.17140500 0.00000188 -154.10271968 0.00013030 -154.12429461 0.00000651
# E+rPT2 -154.12840347 0.00000166 -154.06130260 0.00011544 -154.07628433 0.00000571
# Excit. (au) 0.00000000 0.00000266 0.06868532 0.00013032 0.04711040 0.00000678
# Excit. (eV) 0.00000000 0.00007235 1.86902360 0.00354611 1.28193966 0.00018437
# ============ ============================= ============================= =============================
N_det = 8717
N_states = 3
N_sop = 1880
* State 1
< S^2 > = -5.058584729593801E-011
E = -153.796432574234
Variance = 1.24786177736679
PT norm = 0.359908360684730
PT2 = -0.374972428006980
rPT2 = -0.331970900107179
E+PT2 = -154.171405002241 +/- 1.880148181507411E-006
E+rPT2 = -154.128403474341 +/- 1.664534343144483E-006
* State 2
< S^2 > = -2.058758593079319E-011
E = -153.739691338512
Variance = 1.19282004251236
PT norm = 0.358859236314789
PT2 = -0.363028339562363
rPT2 = -0.321611257432120
E+PT2 = -154.102719678075 +/- 1.303036648938914E-004
E+rPT2 = -154.061302595944 +/- 1.154376144987959E-004
* State 3
< S^2 > = 7.012227861338418E-012
E = -153.734865552307
Variance = 1.25845852623959
PT norm = 0.374993226435314
PT2 = -0.389429054356830
rPT2 = -0.341418773749284
E+PT2 = -154.124294606664 +/- 6.509214167780097E-006
E+rPT2 = -154.076284326057 +/- 5.706733728189200E-006
-----
Variational Energy difference (au | eV)
Delta E = 5.674123572197232E-002 1.54400827114854
Delta E = 6.156702192689067E-002 1.67532465367673
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.868532416659023E-002 1.86902359933390
Delta E = 4.711039557704105E-002 1.28193965997579
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.710087839701373E-002 1.82590861704132
Delta E = 5.211914828475983E-002 1.41823481658375
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.638333382389
Vee = 149.582863564909
Vecp = 0.000000000000000E+000
T = 153.809217636201
State 2
---------
Vnn = 99.4498196070447
Ven = -555.753743453677
Vee = 149.012238026810
Vecp = 0.000000000000000E+000
T = 153.551994481310
State 3
---------
Vnn = 99.4498196070447
Ven = -556.324715814531
Vee = 149.408674836483
Vecp = 0.000000000000000E+000
T = 153.731355818696
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3964 -154.18316274
-0.4015 -154.50670679
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3887 -154.09865576 0.08450698 2.29955303
-0.4642 -154.09586073 0.41084605 11.17969491
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4220 -154.12836811 0.05479463 1.49103842
-0.4525 -154.55489810 -0.04819131 -1.31135289
=========== =================== =================== ===================
* Number of unique alpha determinants 3726
* Number of unique beta determinants 3726
.. >>>>> [ RES MEM : 1.266415 GB ] [ VIRT MEM : 8.123341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.040866 s ] [ CPU TIME: 2598.775708 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 21045
* Number of threads for diagonalization 72
* Memory(Gb) 0.3904170915484428E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.7907946304 0.002332 0.468E-01 -153.7302327690 0.002125 0.522E-01 -153.7234239214 0.009415 0.307E-01
2 -153.9044887200 0.000037 0.702E-02 -153.8320369488 0.000065 0.878E-02 -153.7881660348 0.000240 0.265E-02
3 -153.9079589167 0.000007 0.246E-03 -153.8349774316 0.000008 0.396E-03 -153.7890057227 0.000056 0.157E-03
4 -153.9082940682 0.000001 0.145E-04 -153.8354745458 0.000001 0.477E-04 -153.7891105309 0.000055 0.423E-05
5 -153.9083158924 0.000000 0.765E-06 -153.8355285986 0.000000 0.354E-05 -153.7891158300 0.000069 0.210E-05
6 -153.9083169828 0.000000 0.378E-07 -153.8355330312 0.000000 0.189E-06 -153.7891137510 0.000028 0.981E-05
7 -153.9083170339 0.000000 0.157E-08 -153.8355332815 0.000000 0.843E-08 -153.7891140828 0.000001 0.221E-06
8 -153.9083170361 0.000000 0.969E-10 -153.8355332928 0.000000 0.442E-09 -153.7891143132 0.000000 0.184E-07
9 -153.9083170362 0.000000 0.855E-11 -153.8355332934 0.000000 0.260E-10 -153.7891143319 0.000000 0.122E-08
10 -153.9083170362 -0.000000 0.447E-12 -153.8355332935 0.000000 0.121E-11 -153.7891143335 0.000000 0.749E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.304676 GB ] [ VIRT MEM : 8.490593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.931062 s ] [ CPU TIME: 2662.247495 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.294491 GB ] [ VIRT MEM : 8.476112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.932974 s ] [ CPU TIME: 2662.385616 s ] <<<<< ..
* Energy of state 1 -153.9083170362336
* S^2 of state 1 -0.1589754215149096E-10
* Energy of state 2 -153.8355332934691
* S^2 of state 2 0.2913040938509369E-10
* Energy of state 3 -153.7891143335076
* S^2 of state 3 0.1347114972954344E-09
* Saved determinants 21045
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6696943 0.9690320 1.540938
# Total weight 0.6696943 1.022750 2.371529
.. >>>>> [ RES MEM : 1.297916 GB ] [ VIRT MEM : 8.476112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.606565 s ] [ CPU TIME: 2696.133219 s ] <<<<< ..
* Number of generators 18929
.. >>>>> [ RES MEM : 1.297916 GB ] [ VIRT MEM : 8.476112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.606896 s ] [ CPU TIME: 2696.157763 s ] <<<<< ..
* Number of selectors 18929
* Number of comb teeth 90
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9083170362336
* PT2 Energy denominator -153.8355332934691
* PT2 Energy denominator -153.7891143335076
.. >>>>> [ RES MEM : 1.295708 GB ] [ VIRT MEM : 8.472870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.628650 s ] [ CPU TIME: 2697.718447 s ] <<<<< ..
* Number of generators 15243
.. >>>>> [ RES MEM : 1.295708 GB ] [ VIRT MEM : 8.472870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.628966 s ] [ CPU TIME: 2697.741864 s ] <<<<< ..
* Number of selectors 15243
* Number of comb teeth 84
* pt2_n_tasks_max 2
* Number of tasks 15577
* Number of fragmented tasks 334
* Number of threads for PT2 72
* Memory (Gb) 0.2454123221710324
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1607814164 0.940E-03 0.9550056145 0.0762600558 5.0989
22 -154.1614232406 0.178E-03 0.9573154669 0.0764361467 6.3089
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.682106 GB ] [ VIRT MEM : 8.785530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.625509 s ] [ CPU TIME: 3187.099225 s ] <<<<< ..
* Number of generators 15980
.. >>>>> [ RES MEM : 1.682106 GB ] [ VIRT MEM : 8.785530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.625830 s ] [ CPU TIME: 3187.123057 s ] <<<<< ..
* Number of selectors 15980
* Number of comb teeth 84
* pt2_n_tasks_max 2
* Number of tasks 16247
* Number of fragmented tasks 267
* Number of threads for PT2 72
* Memory (Gb) 0.2454652287065983
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1107688272 0.338E-03 1.0084280050 0.0864548892 4.9026
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.676277 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.349618 s ] [ CPU TIME: 3589.489471 s ] <<<<< ..
* Number of generators 16077
.. >>>>> [ RES MEM : 1.676277 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.349940 s ] [ CPU TIME: 3589.513460 s ] <<<<< ..
* Number of selectors 16077
* Number of comb teeth 83
* pt2_n_tasks_max 2
* Number of tasks 16325
* Number of fragmented tasks 248
* Number of threads for PT2 72
* Memory (Gb) 0.2454721621796489
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0956535499 0.118E-02 1.0710517856 0.1014132253 3.0300
8 -154.0964455569 0.470E-03 1.0747543164 0.1015934262 4.0469
========== ================= =========== =============== =============== =================
n_d = 36451
Using pt2-matching weight in selection
# PT2 weight 0.6696943 0.9690320 1.540938
# Total weight 0.6696943 1.022750 2.371529
.. >>>>> [ RES MEM : 1.679550 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.089186 s ] [ CPU TIME: 3922.691979 s ] <<<<< ..
* Number of generators 18929
.. >>>>> [ RES MEM : 1.679550 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.089523 s ] [ CPU TIME: 3922.716747 s ] <<<<< ..
* Number of selectors 18929
* Number of comb teeth 90
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.6851245 0.7428793 1.964772
# Total weight 0.6851245 0.7840602 3.023817
* Correlation ratio 0.5678146900485963
Summary at N_det = 21045
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.90831704 -153.83553329 -153.78911433
# Excit. (au) 0.00000000 0.07278374 0.11920270
# Excit. (eV) 0.00000000 1.98054729 3.24367202
# PT2 -0.25310969 0.00015872 -0.27505028 0.00027019 -0.30723571 0.00028526
# rPT2 -0.23513646 0.00014745 -0.25317801 0.00024870 -0.27890458 0.00025895
#
# E+PT2 -154.16142673 0.00015872 -154.11058357 0.00027019 -154.09635005 0.00028526
# E+rPT2 -154.14345350 0.00014745 -154.08871130 0.00024870 -154.06801892 0.00025895
# Excit. (au) 0.00000000 0.00022446 0.05084316 0.00031336 0.06507668 0.00032644
# Excit. (eV) 0.00000000 0.00610789 1.38351333 0.00852690 1.77082742 0.00888288
# ============ ============================= ============================= =============================
N_det = 21045
N_states = 3
N_sop = 3906
* State 1
< S^2 > = -1.589754215149096E-011
E = -153.908317036234
Variance = 0.957366817901263
PT norm = 0.276473230975939
PT2 = -0.253109693277091
rPT2 = -0.235136462297521
E+PT2 = -154.161426729511 +/- 1.587177764861816E-004
E+rPT2 = -154.143453498531 +/- 1.474472825733827E-004
* State 2
< S^2 > = 2.913040938509369E-011
E = -153.835533293469
Variance = 1.00780072766129
PT norm = 0.293923264966555
PT2 = -0.275050278353715
rPT2 = -0.253178006164307
E+PT2 = -154.110583571823 +/- 2.701884592711219E-004
E+rPT2 = -154.088711299633 +/- 2.487028037793830E-004
* State 3
< S^2 > = 1.347114972954344E-010
E = -153.789114333508
Variance = 1.07425783620915
PT norm = 0.318716192097435
PT2 = -0.307235713334681
rPT2 = -0.278904582724288
E+PT2 = -154.096350046842 +/- 2.852569882705769E-004
E+rPT2 = -154.068018916232 +/- 2.589525821046910E-004
-----
Variational Energy difference (au | eV)
Delta E = 7.278374276452837E-002 1.98054729340451
Delta E = 0.119202702726028 3.24367202459388
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.084315768790437E-002 1.38351333034213
Delta E = 6.507668266843847E-002 1.77082742419141
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.474219889774190E-002 1.48961168722383
Delta E = 7.543458229926614E-002 2.05268033941672
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.781966422252
Vee = 149.506217007854
Vecp = 0.000000000000000E+000
T = 153.917612771120
State 2
---------
Vnn = 99.4498196070447
Ven = -556.079677655582
Vee = 149.044604507514
Vecp = 0.000000000000000E+000
T = 153.749720247554
State 3
---------
Vnn = 99.4498196070447
Ven = -555.864802799391
Vee = 148.983002961383
Vecp = 0.000000000000000E+000
T = 153.642865897456
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3320 -154.17999845
-0.3964 -154.18091934
-0.4015 -154.28452734
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3216 -154.19011348 -0.01011503 -0.27524423
-0.3887 -154.15141509 0.02950425 0.80285194
-0.4642 -154.13141771 0.15310963 4.16632689
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3414 -154.03114312 0.14885533 4.05056137
-0.4220 -154.08125528 0.09966406 2.71199818
-0.4525 -154.31160306 -0.02707572 -0.73676809
=========== =================== =================== ===================
* Number of unique alpha determinants 7664
* Number of unique beta determinants 7664
.. >>>>> [ RES MEM : 1.684052 GB ] [ VIRT MEM : 8.781174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.366863 s ] [ CPU TIME: 3942.445085 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 46985
* Number of threads for diagonalization 72
* Memory(Gb) 0.8507688716053963E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.8602336187 0.020283 0.363E-01 -153.8099639509 0.014781 0.254E-01 -153.7277071139 0.036485 0.774E-01
2 -153.9316093525 0.000571 0.205E-02 -153.8906038120 0.001180 0.792E-02 -153.8714937286 0.000237 0.269E-02
3 -153.9330703997 0.000078 0.187E-03 -153.8949389047 0.000132 0.336E-03 -153.8725910369 0.000036 0.185E-03
4 -153.9332219324 0.000009 0.776E-05 -153.8952968674 0.000070 0.171E-04 -153.8727716042 0.000002 0.127E-04
5 -153.9332324340 0.000001 0.336E-06 -153.8953187181 0.000051 0.646E-05 -153.8727899694 0.000000 0.102E-05
6 -153.9332329747 0.000000 0.195E-07 -153.8953203031 0.000062 0.264E-05 -153.8727914577 0.000000 0.631E-07
7 -153.9332330047 0.000000 0.141E-08 -153.8953182928 0.000009 0.153E-05 -153.8727915480 0.000000 0.298E-08
8 -153.9332330069 0.000000 0.988E-10 -153.8953191706 0.000000 0.999E-07 -153.8727915521 0.000000 0.118E-09
9 -153.9332330070 -0.000000 0.498E-11 -153.8953193006 0.000000 0.668E-08 -153.8727915523 0.000000 0.546E-11
10 -153.9332330070 -0.000000 0.182E-12 -153.8953193099 0.000000 0.430E-09 -153.8727915523 0.000000 0.283E-12
11 -153.9332330070 -0.000000 0.647E-14 -153.8953193106 0.000000 0.252E-10 -153.8727915523 0.000000 0.152E-13
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.742134 GB ] [ VIRT MEM : 8.721378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.644993 s ] [ CPU TIME: 4106.004572 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.717010 GB ] [ VIRT MEM : 8.689144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.648690 s ] [ CPU TIME: 4106.270846 s ] <<<<< ..
* Energy of state 1 -153.9332330070190
* S^2 of state 1 -0.5980164730712397E-10
* Energy of state 2 -153.8953193105715
* S^2 of state 2 0.9581205587528876E-10
* Energy of state 3 -153.8727915522996
* S^2 of state 3 0.1490659912422115E-10
* Saved determinants 46985
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6851245 0.7428793 1.964772
# Total weight 0.6851245 0.8230183 2.056898
.. >>>>> [ RES MEM : 1.700459 GB ] [ VIRT MEM : 8.670944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.761651 s ] [ CPU TIME: 4149.402524 s ] <<<<< ..
* Number of generators 44432
.. >>>>> [ RES MEM : 1.700459 GB ] [ VIRT MEM : 8.670944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.762041 s ] [ CPU TIME: 4149.431241 s ] <<<<< ..
* Number of selectors 44432
* Number of comb teeth 95
* pt2_n_tasks_max 5
* PT2 Energy denominator -153.9332330070190
* PT2 Energy denominator -153.8953193105715
* PT2 Energy denominator -153.8727915522996
.. >>>>> [ RES MEM : 1.716820 GB ] [ VIRT MEM : 8.685596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.801142 s ] [ CPU TIME: 4152.238078 s ] <<<<< ..
* Number of generators 35043
.. >>>>> [ RES MEM : 1.716820 GB ] [ VIRT MEM : 8.685596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.801518 s ] [ CPU TIME: 4152.265831 s ] <<<<< ..
* Number of selectors 35043
* Number of comb teeth 90
* pt2_n_tasks_max 4
* Number of tasks 40223
* Number of fragmented tasks 4316
* Number of threads for PT2 72
* Memory (Gb) 0.5352623708918691
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1631690393 0.102E-02 0.8965177310 0.0672861690 2.9815
6 -154.1628611920 0.685E-03 0.8929549656 0.0673142617 4.2375
9 -154.1626791060 0.675E-03 0.8918790494 0.0672826195 5.8518
15 -154.1630621584 0.481E-03 0.8937693692 0.0673614525 7.0345
20 -154.1630209565 0.313E-03 0.8937055853 0.0673485930 8.1686
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.196548 GB ] [ VIRT MEM : 9.010071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.196777 s ] [ CPU TIME: 4811.476380 s ] <<<<< ..
* Number of generators 40748
.. >>>>> [ RES MEM : 2.196548 GB ] [ VIRT MEM : 9.010071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.197150 s ] [ CPU TIME: 4811.503775 s ] <<<<< ..
* Number of selectors 40748
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 46910
* Number of fragmented tasks 5052
* Number of threads for PT2 72
* Memory (Gb) 0.5357122494280339
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0924688901 0.997E-03 0.7849473198 0.0570260253 3.6000
5 -154.0927844866 0.570E-03 0.7868107751 0.0570784625 5.6040
7 -154.0926028405 0.441E-03 0.7846006095 0.0570969598 6.7230
9 -154.0929057602 0.342E-03 0.7865998309 0.0571442254 7.8128
14 -154.0928701336 0.253E-03 0.7857835529 0.0571656515 9.1816
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.257095 GB ] [ VIRT MEM : 9.093948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.614524 s ] [ CPU TIME: 5477.093023 s ] <<<<< ..
* Number of generators 32936
.. >>>>> [ RES MEM : 2.257095 GB ] [ VIRT MEM : 9.093948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.614881 s ] [ CPU TIME: 5477.119721 s ] <<<<< ..
* Number of selectors 32936
* Number of comb teeth 98
* pt2_n_tasks_max 4
* Number of tasks 37739
* Number of fragmented tasks 4133
* Number of threads for PT2 72
* Memory (Gb) 0.5351113554835319
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1061871502 0.105E-02 0.8945378987 0.0700204617 3.2450
6 -154.1066029725 0.506E-03 0.8976706091 0.0700634230 4.7308
9 -154.1067216889 0.373E-03 0.8978577136 0.0701105354 5.9422
========== ================= =========== =============== =============== =================
n_d = 81380
Using pt2-matching weight in selection
# PT2 weight 0.6851245 0.7428793 1.964772
# Total weight 0.6851245 0.8230183 2.056898
.. >>>>> [ RES MEM : 2.275703 GB ] [ VIRT MEM : 9.087116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.622811 s ] [ CPU TIME: 5970.862220 s ] <<<<< ..
* Number of generators 44432
.. >>>>> [ RES MEM : 2.275703 GB ] [ VIRT MEM : 9.087116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.623202 s ] [ CPU TIME: 5970.890958 s ] <<<<< ..
* Number of selectors 44432
* Number of comb teeth 95
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 0.8569977 0.5778663 2.019264
# Total weight 0.8569977 0.6402043 2.113944
* Correlation ratio 0.6078410650820024
Summary at N_det = 46985
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.93323301 -153.89531931 -153.87279155
# Excit. (au) 0.00000000 0.03791370 0.06044145
# Excit. (eV) 0.00000000 1.03168463 1.64469640
# PT2 -0.22989455 0.00024334 -0.19755082 0.00025331 -0.23370825 0.00025773
# rPT2 -0.21538477 0.00022798 -0.18686837 0.00023961 -0.21841238 0.00024086
#
# E+PT2 -154.16312756 0.00024334 -154.09287013 0.00025331 -154.10649980 0.00025773
# E+rPT2 -154.14861778 0.00022798 -154.08218768 0.00023961 -154.09120393 0.00024086
# Excit. (au) 0.00000000 0.00034413 0.07025742 0.00035125 0.05662776 0.00035445
# Excit. (eV) 0.00000000 0.00936423 1.91180260 0.00955811 1.54092032 0.00964509
# ============ ============================= ============================= =============================
N_det = 46985
N_states = 3
N_sop = 6607
* State 1
< S^2 > = -5.980164730712397E-011
E = -153.933233007019
Variance = 0.894329610779427
PT norm = 0.259551103836334
PT2 = -0.229894549404791
rPT2 = -0.215384771833961
E+PT2 = -154.163127556424 +/- 2.433358615199335E-004
E+rPT2 = -154.148617778853 +/- 2.279777365239219E-004
* State 2
< S^2 > = 9.581205587528876E-011
E = -153.895319310571
Variance = 0.785783552908655
PT norm = 0.239093394843488
PT2 = -0.197550823044935
rPT2 = -0.186868370886361
E+PT2 = -154.092870133616 +/- 2.533122702772775E-004
E+rPT2 = -154.082187681458 +/- 2.396145485127815E-004
* State 3
< S^2 > = 1.490659912422115E-011
E = -153.872791552300
Variance = 0.897340405090061
PT norm = 0.264635743938784
PT2 = -0.233708248561520
rPT2 = -0.218412376218947
E+PT2 = -154.106499800861 +/- 2.577259155011725E-004
E+rPT2 = -154.091203928519 +/- 2.408581210303196E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.791369644753217E-002 1.03168463217195
Delta E = 6.044145471940965E-002 1.64469639794751
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.025742280738789E-002 1.91180259900791
Delta E = 5.662775556268007E-002 1.54092031752312
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.643009739511285E-002 1.80765572913914
Delta E = 5.741385033442725E-002 1.56231105415479
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.605926657090
Vee = 149.325844349285
Vecp = 0.000000000000000E+000
T = 153.897029693741
State 2
---------
Vnn = 99.4498196070447
Ven = -555.952005297763
Vee = 148.867921578177
Vecp = 0.000000000000000E+000
T = 153.738944801969
State 3
---------
Vnn = 99.4498196070447
Ven = -556.186256797821
Vee = 149.063163752197
Vecp = 0.000000000000000E+000
T = 153.800481886280
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2351 -154.20493232
-0.3320 -154.18388511
-0.3964 -154.18349219
-0.4015 -154.26233363
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2532 -154.06380336 0.14112896 3.84031615
-0.3216 -154.11708532 0.06679979 1.81771563
-0.3887 -154.11998855 0.06350364 1.72802268
-0.4642 -154.11675676 0.14557687 3.96134996
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2789 -154.17491543 0.03001688 0.81680135
-0.3414 -154.11201813 0.07186698 1.95560095
-0.4220 -154.10887224 0.07461995 2.03051310
-0.4525 -154.24123721 0.02109642 0.57406309
=========== =================== =================== ===================
* Number of unique alpha determinants 14131
* Number of unique beta determinants 14131
.. >>>>> [ RES MEM : 2.232693 GB ] [ VIRT MEM : 9.033943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.563213 s ] [ CPU TIME: 6037.263297 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 98607
* Number of threads for diagonalization 72
* Memory(Gb) 0.1726426780223846
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.8792116258 0.023484 0.736E-01 -153.8172801945 0.028652 0.696E-01 -153.7921775075 0.049455 0.557E-01
2 -154.0466883339 0.000832 0.720E-02 -153.9847347007 0.001096 0.769E-02 -153.9151607841 0.000872 0.313E-02
3 -154.0526916736 0.000101 0.258E-03 -153.9897604360 0.000193 0.437E-03 -153.9174851046 0.000082 0.335E-03
4 -154.0531012636 0.000007 0.220E-04 -153.9902954624 0.000031 0.485E-04 -153.9177240489 0.000022 0.101E-04
5 -154.0531292545 0.000001 0.163E-05 -153.9903594181 0.000004 0.433E-05 -153.9177388431 0.000015 0.147E-05
6 -154.0531319570 0.000000 0.794E-07 -153.9903667144 0.000000 0.275E-06 -153.9177397417 0.000019 0.285E-06
7 -154.0531321026 0.000000 0.401E-08 -153.9903671971 0.000000 0.153E-07 -153.9177393658 0.000010 0.683E-06
8 -154.0531321099 0.000000 0.150E-09 -153.9903672245 0.000000 0.800E-09 -153.9177393120 0.000000 0.907E-07
9 -154.0531321102 0.000000 0.767E-11 -153.9903672259 0.000000 0.432E-10 -153.9177394215 0.000000 0.476E-08
10 -154.0531321102 0.000000 0.432E-12 -153.9903672260 -0.000000 0.277E-11 -153.9177394286 0.000000 0.300E-09
11 -154.0531321102 0.000000 0.228E-13 -153.9903672260 -0.000000 0.171E-12 -153.9177394291 -0.000000 0.231E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.351006 GB ] [ VIRT MEM : 9.166096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.265794 s ] [ CPU TIME: 6517.833810 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.298321 GB ] [ VIRT MEM : 9.099194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.272923 s ] [ CPU TIME: 6518.346754 s ] <<<<< ..
* Energy of state 1 -154.0531321102068
* S^2 of state 1 0.1576064402067143E-09
* Energy of state 2 -153.9903672259978
* S^2 of state 2 -0.3937180089838607E-10
* Energy of state 3 -153.9177394290868
* S^2 of state 3 -0.6633474303076710E-11
* Saved determinants 98607
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8569977 0.5778663 2.019264
# Total weight 0.8569977 0.6003731 2.637970
.. >>>>> [ RES MEM : 2.253471 GB ] [ VIRT MEM : 9.049801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.408819 s ] [ CPU TIME: 6581.210410 s ] <<<<< ..
* Number of generators 96035
.. >>>>> [ RES MEM : 2.253471 GB ] [ VIRT MEM : 9.049801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.409763 s ] [ CPU TIME: 6581.277940 s ] <<<<< ..
* Number of selectors 96035
* Number of comb teeth 100
* pt2_n_tasks_max 10
* PT2 Energy denominator -154.0531321102068
* PT2 Energy denominator -153.9903672259978
* PT2 Energy denominator -153.9177394290868
.. >>>>> [ RES MEM : 2.294613 GB ] [ VIRT MEM : 9.091660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.532327 s ] [ CPU TIME: 6589.957858 s ] <<<<< ..
* Number of generators 79670
.. >>>>> [ RES MEM : 2.294613 GB ] [ VIRT MEM : 9.091660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.532837 s ] [ CPU TIME: 6589.994754 s ] <<<<< ..
* Number of selectors 79670
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 95274
* Number of fragmented tasks 11062
* Number of threads for PT2 72
* Memory (Gb) 1.112455550208688
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1671074492 0.408E-03 0.5216208068 0.0283219211 7.8858
6 -154.1689384547 0.104E-02 0.5312643761 0.0286809251 8.9070
7 -154.1692486153 0.933E-03 0.5334242324 0.0287080746 11.1288
13 -154.1695955275 0.430E-03 0.5365165706 0.0287289705 12.4167
14 -154.1695758046 0.398E-03 0.5363338836 0.0287226740 13.4980
19 -154.1691474707 0.313E-03 0.5337254215 0.0286459249 15.6948
20 -154.1690583460 0.349E-03 0.5331148967 0.0286398297 16.8620
24 -154.1691033644 0.311E-03 0.5337946020 0.0286328190 18.3758
27 -154.1691330779 0.289E-03 0.5335571601 0.0286580233 20.8767
30 -154.1693188632 0.274E-03 0.5339693234 0.0287134277 22.1554
34 -154.1692839188 0.244E-03 0.5338831045 0.0287042712 23.8550
39 -154.1693883970 0.225E-03 0.5344665421 0.0287278939 25.2750
41 -154.1694353526 0.225E-03 0.5347854224 0.0287320423 26.5754
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.366814 GB ] [ VIRT MEM : 8.960983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.640658 s ] [ CPU TIME: 8570.421123 s ] <<<<< ..
* Number of generators 77582
.. >>>>> [ RES MEM : 2.366814 GB ] [ VIRT MEM : 8.960983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.641120 s ] [ CPU TIME: 8570.455236 s ] <<<<< ..
* Number of selectors 77582
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 91852
* Number of fragmented tasks 10670
* Number of threads for PT2 72
* Memory (Gb) 1.112305660322308
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1113731088 0.118E-02 0.5516095361 0.0302191354 5.9282
5 -154.1114791804 0.590E-03 0.5499418058 0.0303084084 8.5930
7 -154.1124923799 0.767E-03 0.5546301252 0.0305511000 9.7393
9 -154.1121139576 0.714E-03 0.5523175706 0.0304887902 12.3540
12 -154.1123516260 0.495E-03 0.5533972543 0.0305535621 14.6040
19 -154.1119180050 0.448E-03 0.5519593675 0.0304370825 17.1270
27 -154.1118426884 0.337E-03 0.5512501318 0.0304220774 19.2390
28 -154.1117664863 0.334E-03 0.5507272324 0.0304101146 20.8060
29 -154.1117186110 0.325E-03 0.5505200569 0.0303989199 22.9520
32 -154.1116675246 0.291E-03 0.5498152660 0.0304014543 24.4811
41 -154.1112458003 0.260E-03 0.5480509813 0.0303049809 26.8547
42 -154.1112255887 0.254E-03 0.5480174739 0.0302977302 28.5020
47 -154.1110616769 0.247E-03 0.5469741839 0.0302751509 30.2785
58 -154.1111964461 0.199E-03 0.5473769648 0.0303132208 33.7536
71 -154.1111527852 0.190E-03 0.5469726250 0.0303084747 35.4124
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.875511 GB ] [ VIRT MEM : 9.482368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.847430 s ] [ CPU TIME: 11137.692855 s ] <<<<< ..
* Number of generators 74523
.. >>>>> [ RES MEM : 2.875511 GB ] [ VIRT MEM : 9.482368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.847891 s ] [ CPU TIME: 11137.726413 s ] <<<<< ..
* Number of selectors 74523
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 82965
* Number of fragmented tasks 6054
* Number of threads for PT2 72
* Memory (Gb) 1.112086065895855
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0953286935 0.386E-03 0.7363487904 0.0491879094 5.2196
5 -154.0950502811 0.508E-03 0.7335848473 0.0491794698 6.3155
7 -154.0946330816 0.573E-03 0.7324140138 0.0490402653 7.7153
9 -154.0944238428 0.499E-03 0.7305491199 0.0490303088 8.9196
12 -154.0942864155 0.455E-03 0.7301187791 0.0489830583 10.1549
18 -154.0940527663 0.372E-03 0.7283611666 0.0489528302 11.4666
19 -154.0940144470 0.366E-03 0.7280767405 0.0489525682 14.0687
23 -154.0938917757 0.334E-03 0.7270995527 0.0489451127 15.4679
29 -154.0939755161 0.300E-03 0.7279310734 0.0489471420 16.4831
32 -154.0941542584 0.290E-03 0.7288950094 0.0489789634 17.9877
========== ================= =========== =============== =============== =================
n_d = 170792
Using pt2-matching weight in selection
# PT2 weight 0.8569977 0.5778663 2.019264
# Total weight 0.8569977 0.6003731 2.637970
.. >>>>> [ RES MEM : 2.718548 GB ] [ VIRT MEM : 9.278362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.051310 s ] [ CPU TIME: 12494.325038 s ] <<<<< ..
* Number of generators 96035
.. >>>>> [ RES MEM : 2.718548 GB ] [ VIRT MEM : 9.278362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.051840 s ] [ CPU TIME: 12494.363256 s ] <<<<< ..
* Number of selectors 96035
* Number of comb teeth 100
* pt2_n_tasks_max 10
Using pt2-matching weight in selection
# PT2 weight 0.4712180 0.4079022 2.692819
# Total weight 0.4712180 0.4237894 3.517904
* Correlation ratio 0.8004878616661320
Summary at N_det = 98607
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.05313211 -153.99036723 -153.91773943
# Excit. (au) 0.00000000 0.06276488 0.13539268
# Excit. (eV) 0.00000000 1.70792016 3.68422395
# PT2 -0.11633842 0.00021116 -0.12078895 0.00018345 -0.17640089 0.00028382
# rPT2 -0.11308998 0.00020526 -0.11723625 0.00017806 -0.16816428 0.00027057
#
# E+PT2 -154.16947053 0.00021116 -154.11115618 0.00018345 -154.09414032 0.00028382
# E+rPT2 -154.16622209 0.00020526 -154.10760347 0.00017806 -154.08590371 0.00027057
# Excit. (au) 0.00000000 0.00029862 0.05831435 0.00027972 0.07533021 0.00035375
# Excit. (eV) 0.00000000 0.00812590 1.58681493 0.00761150 2.04984026 0.00962615
# ============ ============================= ============================= =============================
N_det = 98607
N_states = 3
N_sop = 15663
* State 1
< S^2 > = 1.576064402067143E-010
E = -154.053132110207
Variance = 0.535437058265255
PT norm = 0.169482725950567
PT2 = -0.116338420662784
rPT2 = -0.113089979489727
E+PT2 = -154.169470530870 +/- 2.111571583376834E-004
E+rPT2 = -154.166222089697 +/- 2.052611559403489E-004
* State 2
< S^2 > = -3.937180089838607E-011
E = -153.990367225998
Variance = 0.547170093131811
PT norm = 0.174079939262332
PT2 = -0.120788954078577
rPT2 = -0.117236247326218
E+PT2 = -154.111156180076 +/- 1.834514895290626E-004
E+rPT2 = -154.107603473324 +/- 1.780557201017008E-004
* State 3
< S^2 > = -6.633474303076710E-012
E = -153.917739429087
Variance = 0.728736028361080
PT norm = 0.221313185047383
PT2 = -0.176400890283557
rPT2 = -0.168164283412754
E+PT2 = -154.094140319370 +/- 2.838216456101605E-004
E+rPT2 = -154.085903712500 +/- 2.705692900661634E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.276488420900250E-002 1.70792015935694
Delta E = 0.135392681120010 3.68422394828672
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.831435079320926E-002 1.58681492931439
Delta E = 7.533021149923652E-002 2.04984026417935
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.861861637251309E-002 1.59509442067712
Delta E = 8.031837719698842E-002 2.18557521949344
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.673106373335
Vee = 149.182456890449
Vecp = 0.000000000000000E+000
T = 153.987697765634
State 2
---------
Vnn = 99.4498196070447
Ven = -556.119303851550
Vee = 148.813707023844
Vecp = 0.000000000000000E+000
T = 153.865409994664
State 3
---------
Vnn = 99.4498196070447
Ven = -556.040606408413
Vee = 148.888652641791
Vecp = 0.000000000000000E+000
T = 153.784394730490
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2154 -154.18568419
-0.2351 -154.18692195
-0.3320 -154.18553996
-0.3964 -154.18497144
-0.4015 -154.22555020
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1869 -154.15039482 0.03528937 0.96027306
-0.2532 -154.11900017 0.06792178 1.84824655
-0.3216 -154.12792316 0.05761680 1.56783366
-0.3887 -154.12704597 0.05792547 1.57623287
-0.4642 -154.12374866 0.10180154 2.77016204
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2184 -154.06816559 0.11751860 3.19784525
-0.2789 -154.11918694 0.06773501 1.84316412
-0.3414 -154.10310701 0.08243295 2.24311566
-0.4220 -154.10385587 0.08111557 2.20726790
-0.4525 -154.19164237 0.03390782 0.92267917
=========== =================== =================== ===================
* Number of unique beta determinants 26015
* Number of unique alpha determinants 26015
.. >>>>> [ RES MEM : 2.780659 GB ] [ VIRT MEM : 9.338623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.272998 s ] [ CPU TIME: 12650.982138 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 208122
* Number of threads for diagonalization 72
* Memory(Gb) 0.3529890179634094
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9450591357 0.058621 0.588E-01 -153.8885487838 0.051105 0.557E-01 -153.7876703589 0.067572 0.922E-01
2 -154.0674092245 0.002151 0.366E-02 -154.0025452103 0.001653 0.321E-02 -153.9933266000 0.002026 0.691E-02
3 -154.0710928457 0.000456 0.271E-03 -154.0057681401 0.000356 0.378E-03 -153.9992383407 0.000203 0.420E-03
4 -154.0714115523 0.000079 0.303E-04 -154.0060993623 0.000079 0.462E-04 -153.9996942961 0.000110 0.170E-04
5 -154.0714433168 0.000005 0.237E-05 -154.0061439428 0.000005 0.414E-05 -153.9997179900 0.000072 0.656E-05
6 -154.0714469426 0.000000 0.143E-06 -154.0061496284 0.000000 0.221E-06 -153.9997202684 0.000086 0.231E-05
7 -154.0714471672 0.000000 0.123E-07 -154.0061499675 0.000000 0.192E-07 -153.9997201951 0.000085 0.230E-05
8 -154.0714471844 0.000000 0.150E-08 -154.0061499889 0.000000 0.308E-08 -153.9997181698 0.000046 0.191E-05
9 -154.0714471867 0.000000 0.224E-09 -154.0061499905 0.000000 0.670E-09 -153.9997178590 0.000002 0.531E-06
10 -154.0714471871 0.000000 0.110E-10 -154.0061499913 0.000000 0.345E-10 -153.9997184671 0.000000 0.264E-07
11 -154.0714471871 -0.000000 0.766E-12 -154.0061499914 0.000000 0.279E-11 -153.9997185088 0.000000 0.221E-08
12 -154.0714471871 -0.000000 0.486E-13 -154.0061499914 0.000000 0.202E-12 -153.9997185121 0.000000 0.165E-09
13 -154.0714471871 -0.000000 0.318E-14 -154.0061499914 0.000000 0.140E-13 -153.9997185124 -0.000000 0.121E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.882423 GB ] [ VIRT MEM : 9.451225 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.563120 s ] [ CPU TIME: 14342.892157 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.752277 GB ] [ VIRT MEM : 9.311081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.581537 s ] [ CPU TIME: 14344.215583 s ] <<<<< ..
* Energy of state 1 -154.0714471871149
* S^2 of state 1 -0.1602958849765104E-11
* Energy of state 2 -154.0061499913571
* S^2 of state 2 0.2326931534726439E-10
* Energy of state 3 -153.9997185123896
* S^2 of state 3 -0.6931767988716670E-10
* Saved determinants 208122
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.4712180 0.4079022 2.692819
# Total weight 0.4712180 0.4233196 3.688400
.. >>>>> [ RES MEM : 2.569675 GB ] [ VIRT MEM : 9.124432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.724231 s ] [ CPU TIME: 14428.270785 s ] <<<<< ..
* Number of generators 204033
.. >>>>> [ RES MEM : 2.569675 GB ] [ VIRT MEM : 9.124432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.725012 s ] [ CPU TIME: 14428.326003 s ] <<<<< ..
* Number of selectors 204033
* Number of comb teeth 100
* pt2_n_tasks_max 21
* PT2 Energy denominator -154.0714471871149
* PT2 Energy denominator -154.0061499913571
* PT2 Energy denominator -153.9997185123896
.. >>>>> [ RES MEM : 2.671997 GB ] [ VIRT MEM : 9.230854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.923910 s ] [ CPU TIME: 14442.547886 s ] <<<<< ..
* Number of generators 153019
.. >>>>> [ RES MEM : 2.671997 GB ] [ VIRT MEM : 9.230854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.924575 s ] [ CPU TIME: 14442.596356 s ] <<<<< ..
* Number of selectors 153019
* Number of comb teeth 100
* pt2_n_tasks_max 16
* Number of tasks 201022
* Number of fragmented tasks 12745
* Number of threads for PT2 72
* Memory (Gb) 2.335407704599202
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1701121973 0.966E-03 0.4703785219 0.0232581096 9.5213
4 -154.1704532706 0.847E-03 0.4730954870 0.0232996640 10.8023
6 -154.1721009107 0.127E-02 0.4827712308 0.0235988587 12.5774
7 -154.1718114730 0.110E-02 0.4810200591 0.0235550020 14.1611
9 -154.1716437039 0.102E-02 0.4790378855 0.0235683901 17.3033
13 -154.1716445201 0.705E-03 0.4788144410 0.0235888899 19.2903
17 -154.1720007086 0.585E-03 0.4811350732 0.0236479410 21.0563
19 -154.1718393480 0.552E-03 0.4801700800 0.0236174685 22.9750
22 -154.1716718967 0.494E-03 0.4794186000 0.0235761006 24.0103
23 -154.1714392834 0.485E-03 0.4781135912 0.0235351808 25.3214
25 -154.1713617998 0.470E-03 0.4779096178 0.0235144408 26.7373
27 -154.1713286869 0.445E-03 0.4778300700 0.0235043815 28.9113
29 -154.1713183562 0.402E-03 0.4778148928 0.0235045929 30.1722
32 -154.1712019797 0.370E-03 0.4777146380 0.0234650833 31.7353
33 -154.1712211000 0.359E-03 0.4778474702 0.0234685365 32.7493
35 -154.1712099884 0.332E-03 0.4779198740 0.0234610731 34.7018
37 -154.1712980781 0.322E-03 0.4785069235 0.0234766499 36.8323
41 -154.1713075830 0.289E-03 0.4785158008 0.0234810674 38.2653
43 -154.1714151982 0.298E-03 0.4792631943 0.0234999601 39.3113
47 -154.1713841298 0.280E-03 0.4792068462 0.0234898837 41.4653
50 -154.1714772692 0.255E-03 0.4799073778 0.0235006754 42.9494
53 -154.1713923528 0.234E-03 0.4794300826 0.0234825355 44.1803
56 -154.1714036624 0.232E-03 0.4794943081 0.0234844089 46.1374
63 -154.1714351954 0.226E-03 0.4802252703 0.0234725107 47.6063
67 -154.1713927958 0.216E-03 0.4799649196 0.0234651989 48.8353
69 -154.1714699759 0.216E-03 0.4804436647 0.0234785346 50.0255
74 -154.1714960026 0.202E-03 0.4808340425 0.0234753416 51.5343
78 -154.1715935943 0.187E-03 0.4812569760 0.0234979189 53.4705
82 -154.1715450991 0.181E-03 0.4808574739 0.0234935685 55.7764
87 -154.1715425413 0.175E-03 0.4806409182 0.0234966993 56.7964
89 -154.1715321134 0.172E-03 0.4806275236 0.0234929978 58.2873
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.853691 GB ] [ VIRT MEM : 9.412781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.162710 s ] [ CPU TIME: 18618.749558 s ] <<<<< ..
* Number of generators 162139
.. >>>>> [ RES MEM : 2.853691 GB ] [ VIRT MEM : 9.412781 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.163389 s ] [ CPU TIME: 18618.797202 s ] <<<<< ..
* Number of selectors 162139
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 206718
* Number of fragmented tasks 12082
* Number of threads for PT2 72
* Memory (Gb) 2.336102435477078
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1128677474 0.223E-02 0.5039315031 0.0256474130 11.2153
4 -154.1130337868 0.151E-02 0.5028163038 0.0257394445 13.7894
7 -154.1132415829 0.900E-03 0.5022052117 0.0258316441 15.6186
8 -154.1128915945 0.843E-03 0.5011276049 0.0257225311 17.5970
11 -154.1131963942 0.662E-03 0.5014972909 0.0258323144 19.3966
12 -154.1132485950 0.605E-03 0.5026895697 0.0258177430 20.8416
14 -154.1132952000 0.533E-03 0.5021191466 0.0258488662 22.6747
15 -154.1136389756 0.607E-03 0.5036818308 0.0259357417 24.4260
19 -154.1138095352 0.499E-03 0.5052619594 0.0259391769 26.9516
20 -154.1137892134 0.473E-03 0.5051295138 0.0259341794 28.0425
22 -154.1139242356 0.451E-03 0.5065768371 0.0259338468 29.1006
24 -154.1138682844 0.406E-03 0.5060534440 0.0259340106 30.3343
27 -154.1140619225 0.399E-03 0.5072617125 0.0259626745 32.7899
28 -154.1140328107 0.386E-03 0.5069186592 0.0259639802 34.3395
32 -154.1138598630 0.343E-03 0.5058111743 0.0259318063 38.0935
35 -154.1137930833 0.319E-03 0.5058773732 0.0259023968 39.4716
39 -154.1138253676 0.300E-03 0.5063196058 0.0259005220 40.7456
41 -154.1137419054 0.278E-03 0.5059810940 0.0258747040 42.6626
43 -154.1137136239 0.267E-03 0.5057543980 0.0258718044 44.5138
47 -154.1137085192 0.248E-03 0.5056485955 0.0258729129 47.1136
51 -154.1136788073 0.241E-03 0.5056345329 0.0258613908 48.2187
53 -154.1137074512 0.234E-03 0.5060875140 0.0258553001 50.0676
58 -154.1136682826 0.223E-03 0.5059964607 0.0258423121 52.3345
63 -154.1136088715 0.212E-03 0.5053309109 0.0258416344 54.0268
71 -154.1134304858 0.201E-03 0.5042586004 0.0258089953 56.6472
74 -154.1134363438 0.195E-03 0.5043822417 0.0258075466 58.4652
78 -154.1134317055 0.189E-03 0.5041519601 0.0258125016 59.6350
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.225594 GB ] [ VIRT MEM : 9.832199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.850157 s ] [ CPU TIME: 22915.339545 s ] <<<<< ..
* Number of generators 194805
.. >>>>> [ RES MEM : 3.225594 GB ] [ VIRT MEM : 9.832199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.850927 s ] [ CPU TIME: 22915.394936 s ] <<<<< ..
* Number of selectors 194805
* Number of comb teeth 100
* pt2_n_tasks_max 20
* Number of tasks 240171
* Number of fragmented tasks 11810
* Number of threads for PT2 72
* Memory (Gb) 2.338567526452243
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0996869291 0.165E-02 0.4739826265 0.0238386244 13.1068
4 -154.1000311507 0.979E-03 0.4759902679 0.0238673784 15.1660
5 -154.0998578960 0.763E-03 0.4747089858 0.0238502584 16.8360
7 -154.1002309822 0.780E-03 0.4775919149 0.0238732024 18.9010
8 -154.1001827062 0.669E-03 0.4777794652 0.0238424331 24.9320
13 -154.1003988286 0.588E-03 0.4777880348 0.0239149332 26.0647
14 -154.1004192531 0.544E-03 0.4782072337 0.0239112488 27.1810
15 -154.1002232610 0.544E-03 0.4771123855 0.0238754144 28.4253
18 -154.1002948951 0.461E-03 0.4772743803 0.0238997444 30.5930
19 -154.1003914953 0.400E-03 0.4778185919 0.0239177750 32.0151
20 -154.1003567779 0.381E-03 0.4773013392 0.0239240300 35.0170
24 -154.1004140390 0.337E-03 0.4779335620 0.0239296351 37.8930
27 -154.1002525834 0.326E-03 0.4770703844 0.0238957012 40.0450
29 -154.1001819054 0.318E-03 0.4770493439 0.0238635366 42.9730
32 -154.1001676919 0.305E-03 0.4766900103 0.0238703706 44.6030
33 -154.1001917611 0.293E-03 0.4767169777 0.0238801974 45.8750
35 -154.1001823922 0.276E-03 0.4769338389 0.0238692844 47.2541
36 -154.1002252973 0.272E-03 0.4774206006 0.0238682856 48.3900
39 -154.1002662612 0.245E-03 0.4773695095 0.0238889648 49.4691
42 -154.1002944059 0.228E-03 0.4777413976 0.0238921610 53.7120
45 -154.1003504150 0.207E-03 0.4779708077 0.0239063787 54.7731
47 -154.1002904849 0.207E-03 0.4776088593 0.0238951692 56.6730
50 -154.1003148242 0.189E-03 0.4775423891 0.0239052111 58.4380
52 -154.1003965783 0.191E-03 0.4782864053 0.0239128149 59.5131
55 -154.1003566398 0.182E-03 0.4780197150 0.0239062290 62.6738
58 -154.1004533053 0.183E-03 0.4787593106 0.0239176009 64.0509
========== ================= =========== =============== =============== =================
n_d = 360477
Using pt2-matching weight in selection
# PT2 weight 0.4712180 0.4079022 2.692819
# Total weight 0.4712180 0.4233196 3.688400
.. >>>>> [ RES MEM : 3.546677 GB ] [ VIRT MEM : 10.040783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.618444 s ] [ CPU TIME: 27573.174182 s ] <<<<< ..
* Number of generators 204033
.. >>>>> [ RES MEM : 3.546677 GB ] [ VIRT MEM : 10.040783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 396.619201 s ] [ CPU TIME: 27573.229627 s ] <<<<< ..
* Number of selectors 204033
* Number of comb teeth 100
* pt2_n_tasks_max 21
Using pt2-matching weight in selection
# PT2 weight 0.5900564 0.5044138 1.739020
# Total weight 0.5900564 0.5234790 2.381966
* Correlation ratio 0.8283473475391144
Summary at N_det = 208122
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.07144719 -154.00614999 -153.99971851
# Excit. (au) 0.00000000 0.06529720 0.07172867
# Excit. (eV) 0.00000000 1.77682789 1.95183742
# PT2 -0.10011987 0.00017409 -0.10727987 0.00018708 -0.10073644 0.00017179
# rPT2 -0.09782122 0.00017009 -0.10458031 0.00018237 -0.09838291 0.00016777
#
# E+PT2 -154.17156706 0.00017409 -154.11342986 0.00018708 -154.10045495 0.00017179
# E+rPT2 -154.16926841 0.00017009 -154.11073030 0.00018237 -154.09810142 0.00016777
# Excit. (au) 0.00000000 0.00024620 0.05813720 0.00025555 0.07111210 0.00024458
# Excit. (eV) 0.00000000 0.00669937 1.58199437 0.00695380 1.93505967 0.00665525
# ============ ============================= ============================= =============================
N_det = 208122
N_states = 3
N_sop = 26179
* State 1
< S^2 > = -1.602958849765104E-012
E = -154.071447187115
Variance = 0.480870228668835
PT norm = 0.153291937119042
PT2 = -0.100119868594637
rPT2 = -9.782122457177601E-002
E+PT2 = -154.171567055710 +/- 1.740876641262158E-004
E+rPT2 = -154.169268411687 +/- 1.700907994257854E-004
* State 2
< S^2 > = 2.326931534726439E-011
E = -154.006149991357
Variance = 0.504094037934680
PT norm = 0.160665071082843
PT2 = -0.107279865698678
rPT2 = -0.104580306525642
E+PT2 = -154.113429857056 +/- 1.870770922941795E-004
E+rPT2 = -154.110730297883 +/- 1.823695390428911E-004
* State 3
< S^2 > = -6.931767988716670E-011
E = -153.999718512390
Variance = 0.478695421226193
PT norm = 0.154667759262055
PT2 = -0.100736439373826
rPT2 = -9.838291196545974E-002
E+PT2 = -154.100454951763 +/- 1.717873589466068E-004
E+rPT2 = -154.098101424355 +/- 1.677738534047712E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.529719575772219E-002 1.77682789332851
Delta E = 7.172867472530697E-002 1.95183741850569
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.813719865368193E-002 1.58199437217986
Delta E = 7.111210394611873E-002 1.93505966647576
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.853811380387697E-002 1.59290383335132
Delta E = 7.116698733162252E-002 1.93655312004772
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.700442294285
Vee = 149.174566072448
Vecp = 0.000000000000000E+000
T = 154.004609427677
State 2
---------
Vnn = 99.4498196070447
Ven = -556.126689602697
Vee = 148.792026795522
Vecp = 0.000000000000000E+000
T = 153.878693208774
State 3
---------
Vnn = 99.4498196070447
Ven = -556.123085796666
Vee = 148.811873341988
Vecp = 0.000000000000000E+000
T = 153.861674335244
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1131 -154.18878506
-0.2154 -154.18614604
-0.2351 -154.18705521
-0.3320 -154.18606716
-0.3964 -154.18557415
-0.4015 -154.21475908
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1172 -154.13656830 0.05221676 1.42089092
-0.1869 -154.14825847 0.03788758 1.03097388
-0.2532 -154.12520442 0.06185079 1.68304649
-0.3216 -154.13032853 0.05573863 1.51672594
-0.3887 -154.12925858 0.05631557 1.53242530
-0.4642 -154.12646406 0.08829502 2.40263071
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1682 -154.11529866 0.07348641 1.99966774
-0.2184 -154.10221163 0.08393441 2.28397250
-0.2789 -154.11358156 0.07347365 1.99932062
-0.3414 -154.10683864 0.07922853 2.15591885
-0.4220 -154.10641857 0.07915557 2.15393372
-0.4525 -154.16046389 0.05429519 1.47744794
=========== =================== =================== ===================
* Number of unique beta determinants 53435
* Number of unique alpha determinants 53435
.. >>>>> [ RES MEM : 3.189236 GB ] [ VIRT MEM : 9.658176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.388000 s ] [ CPU TIME: 27983.848411 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 455307
* Number of threads for diagonalization 72
* Memory(Gb) 0.7618095278739929
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.0075779471 0.024516 0.287E-01 -153.9327803252 0.029398 0.457E-01 -153.8572047762 0.066895 0.701E-01
2 -154.0870291379 0.000479 0.130E-02 -154.0209602149 0.000671 0.356E-02 -154.0194560947 0.001502 0.287E-02
3 -154.0886433128 0.000043 0.192E-03 -154.0252873673 0.000073 0.673E-03 -154.0234100770 0.000128 0.454E-03
4 -154.0888435938 0.000004 0.200E-04 -154.0260192644 0.000008 0.145E-03 -154.0237686623 0.000016 0.286E-04
5 -154.0888792138 0.000001 0.298E-05 -154.0261868797 0.000005 0.166E-04 -154.0238179208 0.000001 0.632E-05
6 -154.0888835708 0.000000 0.199E-06 -154.0262100104 0.000001 0.110E-05 -154.0238283434 0.000001 0.109E-05
7 -154.0888839388 0.000000 0.130E-07 -154.0262120206 0.000000 0.120E-06 -154.0238300433 0.000000 0.321E-06
8 -154.0888839633 0.000000 0.106E-08 -154.0262122135 0.000000 0.187E-07 -154.0238302931 0.000000 0.169E-07
9 -154.0888839648 0.000000 0.232E-09 -154.0262122250 0.000000 0.797E-08 -154.0238303203 0.000000 0.253E-08
10 -154.0888839651 0.000000 0.195E-10 -154.0262122281 0.000000 0.624E-09 -154.0238303225 0.000000 0.165E-09
11 -154.0888839651 0.000000 0.235E-11 -154.0262122289 0.000000 0.772E-10 -154.0238303228 -0.000000 0.198E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.589024 GB ] [ VIRT MEM : 10.120937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 457.400578 s ] [ CPU TIME: 31836.151062 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.141220 GB ] [ VIRT MEM : 9.611649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 457.478038 s ] [ CPU TIME: 31841.715590 s ] <<<<< ..
* Energy of state 1 -154.0888839651235
* S^2 of state 1 0.1778712962785111E-10
* Energy of state 2 -154.0262122289334
* S^2 of state 2 0.5604191371909614E-09
* Energy of state 3 -154.0238303227849
* S^2 of state 3 -0.1801568288436733E-10
* Saved determinants 455307
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5900564 0.5044138 1.739020
# Total weight 0.5900564 0.5332211 2.248154
.. >>>>> [ RES MEM : 3.116482 GB ] [ VIRT MEM : 9.583332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.229939 s ] [ CPU TIME: 31980.200632 s ] <<<<< ..
* Number of generators 447269
.. >>>>> [ RES MEM : 3.116482 GB ] [ VIRT MEM : 9.583332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.231247 s ] [ CPU TIME: 31980.295295 s ] <<<<< ..
* Number of selectors 447269
* Number of comb teeth 100
* pt2_n_tasks_max 45
* PT2 Energy denominator -154.0888839651235
* PT2 Energy denominator -154.0262122289334
* PT2 Energy denominator -154.0238303227849
.. >>>>> [ RES MEM : 3.343643 GB ] [ VIRT MEM : 9.816555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.681920 s ] [ CPU TIME: 32011.597896 s ] <<<<< ..
* Number of generators 315385
.. >>>>> [ RES MEM : 3.343643 GB ] [ VIRT MEM : 9.816555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.682942 s ] [ CPU TIME: 32011.671988 s ] <<<<< ..
* Number of selectors 315385
* Number of comb teeth 100
* pt2_n_tasks_max 32
* Number of tasks 401798
* Number of fragmented tasks 15400
* Number of threads for PT2 72
* Memory (Gb) 5.095407414995134
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1756130382 0.728E-03 0.4389311933 0.0190729059 17.0342
5 -154.1753459149 0.489E-03 0.4358741185 0.0190750026 18.7374
6 -154.1754591346 0.462E-03 0.4368415049 0.0190747357 22.7121
7 -154.1757082495 0.466E-03 0.4386232584 0.0191061857 24.8955
8 -154.1753109788 0.644E-03 0.4364868022 0.0190294404 26.3102
9 -154.1757024519 0.695E-03 0.4383274737 0.0191102694 28.0382
11 -154.1755866957 0.450E-03 0.4366913875 0.0191142723 30.3104
12 -154.1755211904 0.416E-03 0.4359785006 0.0191102106 32.1002
14 -154.1757780100 0.447E-03 0.4379318786 0.0191532408 34.6702
17 -154.1758181505 0.402E-03 0.4378286280 0.0191629414 35.9092
18 -154.1759357801 0.397E-03 0.4388558248 0.0191715519 36.9806
19 -154.1760081971 0.382E-03 0.4394073207 0.0191820207 39.3416
20 -154.1761500958 0.413E-03 0.4400980673 0.0192117003 42.4273
25 -154.1762127364 0.367E-03 0.4409572263 0.0192071104 44.4653
27 -154.1762201913 0.346E-03 0.4405728650 0.0192268665 48.6912
29 -154.1761917355 0.328E-03 0.4405550112 0.0192171582 49.8853
30 -154.1760923032 0.332E-03 0.4398389093 0.0192044982 51.4494
32 -154.1762099578 0.322E-03 0.4407571142 0.0192182583 56.1568
34 -154.1763043916 0.287E-03 0.4413417683 0.0192329836 57.1724
36 -154.1762675158 0.291E-03 0.4408701787 0.0192334800 59.0592
39 -154.1761127031 0.271E-03 0.4399925621 0.0192008886 60.6022
41 -154.1760860046 0.258E-03 0.4398412275 0.0191974117 62.3282
43 -154.1760794962 0.260E-03 0.4397580488 0.0191978037 65.4438
46 -154.1761071563 0.250E-03 0.4399470700 0.0192017337 66.5909
48 -154.1759982527 0.244E-03 0.4393651447 0.0191807910 68.6542
50 -154.1759532361 0.237E-03 0.4392418541 0.0191686035 71.0663
51 -154.1759695261 0.232E-03 0.4393488474 0.0191721500 72.9453
54 -154.1759770706 0.239E-03 0.4394061933 0.0191749173 74.6796
56 -154.1759546520 0.231E-03 0.4392399707 0.0191734980 76.0295
60 -154.1758895678 0.214E-03 0.4385331378 0.0191735810 77.7156
63 -154.1759090348 0.204E-03 0.4387298580 0.0191744110 79.6262
65 -154.1758903579 0.203E-03 0.4386514951 0.0191697019 81.0943
70 -154.1758542732 0.192E-03 0.4383437008 0.0191684693 82.9008
73 -154.1758874820 0.180E-03 0.4385588058 0.0191712217 84.3770
76 -154.1759191056 0.174E-03 0.4387746789 0.0191749166 85.4512
77 -154.1759384621 0.173E-03 0.4389019280 0.0191775769 87.3772
78 -154.1759576145 0.172E-03 0.4390438340 0.0191801624 88.4285
80 -154.1759853756 0.170E-03 0.4392025911 0.0191849280 90.0211
84 -154.1759629010 0.173E-03 0.4390398684 0.0191812352 92.2744
86 -154.1759759178 0.170E-03 0.4390353120 0.0191861401 94.8642
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.635284 GB ] [ VIRT MEM : 10.160263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 566.342968 s ] [ CPU TIME: 39047.598162 s ] <<<<< ..
* Number of generators 354540
.. >>>>> [ RES MEM : 3.635284 GB ] [ VIRT MEM : 10.160263 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 566.344061 s ] [ CPU TIME: 39047.676138 s ] <<<<< ..
* Number of selectors 354540
* Number of comb teeth 100
* pt2_n_tasks_max 36
* Number of tasks 452190
* Number of fragmented tasks 15048
* Number of threads for PT2 72
* Memory (Gb) 5.098378366976976
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1183213664 0.667E-03 0.4611779339 0.0204828009 23.2346
5 -154.1183968415 0.711E-03 0.4607177275 0.0205265267 24.3567
6 -154.1185161851 0.586E-03 0.4609653133 0.0205486344 29.0985
7 -154.1186491680 0.510E-03 0.4601257635 0.0206346199 30.3364
8 -154.1183215060 0.470E-03 0.4579786672 0.0205839614 34.8746
9 -154.1184763094 0.393E-03 0.4587236120 0.0206204572 36.4002
11 -154.1186874225 0.389E-03 0.4597168984 0.0206720843 37.9649
12 -154.1183594391 0.488E-03 0.4571859328 0.0206353220 41.0556
13 -154.1184720078 0.462E-03 0.4586060388 0.0206313271 48.0526
19 -154.1188334264 0.358E-03 0.4601998973 0.0207218278 50.0359
20 -154.1185417354 0.428E-03 0.4585954732 0.0206601010 53.5506
23 -154.1185430427 0.393E-03 0.4582391673 0.0206733693 54.9836
24 -154.1185663147 0.377E-03 0.4583445558 0.0206796509 58.8322
26 -154.1186508725 0.352E-03 0.4592799100 0.0206750351 61.1716
28 -154.1184906517 0.368E-03 0.4582455405 0.0206555372 63.0226
30 -154.1183851684 0.355E-03 0.4575357413 0.0206439249 69.5444
33 -154.1181948284 0.340E-03 0.4564604509 0.0206088293 72.1414
34 -154.1181243570 0.337E-03 0.4561744564 0.0205908320 73.4287
36 -154.1181520886 0.325E-03 0.4562785028 0.0205976435 75.0146
40 -154.1179244139 0.305E-03 0.4545333704 0.0205729752 76.9046
41 -154.1178936947 0.299E-03 0.4545119911 0.0205624841 79.5214
42 -154.1179597042 0.299E-03 0.4546640636 0.0205831221 83.1456
43 -154.1180268943 0.300E-03 0.4552248406 0.0205895977 84.3896
47 -154.1178041283 0.274E-03 0.4544795927 0.0205306124 85.5408
48 -154.1178219545 0.269E-03 0.4547744700 0.0205294284 87.3196
49 -154.1178280858 0.263E-03 0.4548817842 0.0205295553 88.9326
50 -154.1178642587 0.269E-03 0.4550841593 0.0205378571 93.7596
54 -154.1178652371 0.259E-03 0.4550005878 0.0205392133 96.0552
58 -154.1178893255 0.245E-03 0.4553529895 0.0205345355 100.0246
67 -154.1177325404 0.240E-03 0.4544166915 0.0205074239 102.8286
69 -154.1177764150 0.239E-03 0.4547087687 0.0205139412 104.2672
71 -154.1177004937 0.238E-03 0.4541558424 0.0205045418 107.7291
74 -154.1177556924 0.230E-03 0.4544962842 0.0205154241 109.1094
77 -154.1177533712 0.222E-03 0.4546018677 0.0205111564 115.1816
83 -154.1177553574 0.207E-03 0.4545572890 0.0205134652 116.3878
87 -154.1177013131 0.201E-03 0.4540635718 0.0205090200 119.9316
91 -154.1176469715 0.195E-03 0.4538647266 0.0204953035 122.7934
92 -154.1176534637 0.193E-03 0.4539391112 0.0204950458 125.2946
103 -154.1176344389 0.174E-03 0.4538882879 0.0204909808 127.4826
104 -154.1176506956 0.173E-03 0.4539485209 0.0204952268 130.7406
105 -154.1176484022 0.171E-03 0.4539386295 0.0204952230 132.4125
111 -154.1177001650 0.160E-03 0.4542632366 0.0205034454 135.9931
117 -154.1177610483 0.163E-03 0.4545735956 0.0205154522 138.3743
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.589005 GB ] [ VIRT MEM : 10.172165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.906772 s ] [ CPU TIME: 49079.422991 s ] <<<<< ..
* Number of generators 430291
.. >>>>> [ RES MEM : 3.589005 GB ] [ VIRT MEM : 10.172165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 707.908036 s ] [ CPU TIME: 49079.513278 s ] <<<<< ..
* Number of selectors 430291
* Number of comb teeth 100
* pt2_n_tasks_max 44
* Number of tasks 526995
* Number of fragmented tasks 14378
* Number of threads for PT2 72
* Memory (Gb) 5.104136569686234
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1049075867 0.117E-02 0.4200944203 0.0172053073 27.8162
4 -154.1058634439 0.120E-02 0.4281416387 0.0173136454 31.7429
5 -154.1054566963 0.100E-02 0.4250501141 0.0172659825 39.2773
7 -154.1049222388 0.747E-03 0.4198992327 0.0172544573 46.1812
8 -154.1048103313 0.653E-03 0.4194532013 0.0172509344 53.4802
12 -154.1041732333 0.533E-03 0.4135480271 0.0171998100 54.6372
14 -154.1042197065 0.465E-03 0.4141849238 0.0171913925 58.5477
15 -154.1042301302 0.443E-03 0.4141438352 0.0172021877 64.3682
18 -154.1040974180 0.390E-03 0.4139514828 0.0171545776 65.8492
19 -154.1042083129 0.386E-03 0.4143476386 0.0171795677 69.9981
20 -154.1041800436 0.358E-03 0.4142309048 0.0171762812 71.1312
21 -154.1040690976 0.358E-03 0.4139105511 0.0171436246 73.5487
24 -154.1040921497 0.355E-03 0.4133733873 0.0171710680 78.6472
26 -154.1039837836 0.347E-03 0.4131249992 0.0171353005 81.2821
28 -154.1038640883 0.335E-03 0.4122532615 0.0171175168 89.0964
31 -154.1038293114 0.315E-03 0.4121298017 0.0171141683 92.0616
32 -154.1038795559 0.309E-03 0.4122959579 0.0171300767 93.3322
33 -154.1038677940 0.299E-03 0.4122585568 0.0171262154 97.1419
34 -154.1039483950 0.301E-03 0.4127354800 0.0171430931 98.8702
36 -154.1039547399 0.285E-03 0.4129642900 0.0171390770 102.3602
37 -154.1039923021 0.280E-03 0.4131437837 0.0171475704 103.5662
40 -154.1039863572 0.234E-03 0.4126639419 0.0171626277 105.8822
41 -154.1040186053 0.231E-03 0.4131378682 0.0171588893 108.9481
42 -154.1040474552 0.216E-03 0.4132018116 0.0171691404 112.6642
43 -154.1040875253 0.214E-03 0.4135669242 0.0171717368 117.5573
49 -154.1041426305 0.190E-03 0.4139359139 0.0171815387 120.0324
51 -154.1041695811 0.185E-03 0.4139886298 0.0171908439 123.2524
54 -154.1042071051 0.174E-03 0.4145444312 0.0171862644 125.7583
58 -154.1040979144 0.185E-03 0.4138461078 0.0171674654 129.4272
60 -154.1041045088 0.180E-03 0.4138792628 0.0171676745 130.7852
61 -154.1040922587 0.177E-03 0.4137840757 0.0171666839 132.3744
63 -154.1042041998 0.184E-03 0.4143957770 0.0171891209 133.6202
67 -154.1042222253 0.174E-03 0.4146851672 0.0171865719 138.1544
70 -154.1041942846 0.171E-03 0.4145334864 0.0171803323 140.4153
73 -154.1041605837 0.167E-03 0.4142949800 0.0171772444 141.7902
74 -154.1041579178 0.165E-03 0.4142136079 0.0171789802 145.0082
75 -154.1041658689 0.163E-03 0.4143237312 0.0171779267 146.2903
77 -154.1042270394 0.161E-03 0.4145462230 0.0171941336 147.7715
78 -154.1042326091 0.159E-03 0.4145947441 0.0171947266 149.2975
82 -154.1043047033 0.156E-03 0.4150532231 0.0172067166 151.2722
85 -154.1042749911 0.155E-03 0.4147691842 0.0172065098 153.3252
86 -154.1042667091 0.154E-03 0.4146849695 0.0172056718 161.8994
91 -154.1042846013 0.147E-03 0.4149053082 0.0172056344 163.5200
95 -154.1043344265 0.147E-03 0.4151306793 0.0172175148 164.9055
========== ================= =========== =============== =============== =================
n_d = 788614
Using pt2-matching weight in selection
# PT2 weight 0.5900564 0.5044138 1.739020
# Total weight 0.5900564 0.5332211 2.248154
.. >>>>> [ RES MEM : 3.541309 GB ] [ VIRT MEM : 10.134220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.346027 s ] [ CPU TIME: 60987.906380 s ] <<<<< ..
* Number of generators 447269
.. >>>>> [ RES MEM : 3.541309 GB ] [ VIRT MEM : 10.134220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.347325 s ] [ CPU TIME: 60988.000274 s ] <<<<< ..
* Number of selectors 447269
* Number of comb teeth 100
* pt2_n_tasks_max 45
Using pt2-matching weight in selection
# PT2 weight 0.5167693 0.9379668 1.067827
# Total weight 0.5167693 0.9915344 1.380455
* Correlation ratio 0.8514143994057521
Summary at N_det = 455307
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.08888397 -154.02621223 -154.02383032
# Excit. (au) 0.00000000 0.06267174 0.06505364
# Excit. (eV) 0.00000000 1.70538547 1.77020046
# PT2 -0.08706292 0.00016819 -0.09153684 0.00015367 -0.08050410 0.00014706
# rPT2 -0.08542471 0.00016502 -0.08969633 0.00015058 -0.07914148 0.00014457
#
# E+PT2 -154.17594689 0.00016819 -154.11774907 0.00015367 -154.10433443 0.00014706
# E+rPT2 -154.17430867 0.00016502 -154.11590856 0.00015058 -154.10297181 0.00014457
# Excit. (au) 0.00000000 0.00023785 0.05819782 0.00022782 0.07161246 0.00022341
# Excit. (eV) 0.00000000 0.00647224 1.58364390 0.00619920 1.94867515 0.00607929
# ============ ============================= ============================= =============================
N_det = 455307
N_states = 3
N_sop = 49592
* State 1
< S^2 > = 1.778712962785111E-011
E = -154.088883965124
Variance = 0.438981370826076
PT norm = 0.138482164931047
PT2 = -8.706292497719473E-002
rPT2 = -8.542470885351040E-002
E+PT2 = -154.175946890101 +/- 1.681855508645738E-004
E+rPT2 = -154.174308673977 +/- 1.650208940227638E-004
* State 2
< S^2 > = 5.604191371909614E-010
E = -154.026212228933
Variance = 0.454300754942193
PT norm = 0.143245854828141
PT2 = -9.153684337465946E-002
rPT2 = -8.969633073487390E-002
E+PT2 = -154.117749072308 +/- 1.536679168927484E-004
E+rPT2 = -154.115908559668 +/- 1.505781474300523E-004
* State 3
< S^2 > = -1.801568288436733E-011
E = -154.023830322785
Variance = 0.415130679282340
PT norm = 0.131215528136392
PT2 = -8.050410373303279E-002
rPT2 = -7.914148405806089E-002
E+PT2 = -154.104334426518 +/- 1.470560813724802E-004
E+rPT2 = -154.102971806843 +/- 1.445669969592568E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.267173619013988E-002 1.70538547166931
Delta E = 6.505364233859723E-002 1.77020046463736
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.819781779267515E-002 1.58364390361506
Delta E = 7.161246358275916E-002 1.94867515101168
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.840011430876757E-002 1.58914867435360
Delta E = 7.133686713405041E-002 1.94117578673293
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.747353635895
Vee = 149.185565518178
Vecp = 0.000000000000000E+000
T = 154.023084545549
State 2
---------
Vnn = 99.4498196070447
Ven = -556.298604203706
Vee = 148.896038056435
Vecp = 0.000000000000000E+000
T = 153.926534311293
State 3
---------
Vnn = 99.4498196070447
Ven = -556.267186490819
Vee = 148.889696376902
Vecp = 0.000000000000000E+000
T = 153.903840184088
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0978 -154.20904125
-0.1131 -154.19845728
-0.2154 -154.18848156
-0.2351 -154.18899266
-0.3320 -154.18776108
-0.3964 -154.18711319
-0.4015 -154.21038811
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1046 -154.14711468 0.06192658 1.68510860
-0.1172 -154.14286791 0.05558937 1.51266435
-0.1869 -154.14754575 0.04093582 1.11392075
-0.2532 -154.12919669 0.05979597 1.62713191
-0.3216 -154.13242893 0.05533215 1.50566503
-0.3887 -154.13123824 0.05587495 1.52043545
-0.4642 -154.12872650 0.08166160 2.22212623
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0984 -154.12300407 0.08603718 2.34119193
-0.1682 -154.11722906 0.08122822 2.21033326
-0.2184 -154.10783718 0.08064438 2.19444635
-0.2789 -154.11425430 0.07473836 2.03373514
-0.3414 -154.10949581 0.07826527 2.12970732
-0.4220 -154.10872669 0.07838650 2.13300618
-0.4525 -154.14789570 0.06249241 1.70050566
=========== =================== =================== ===================
* Number of unique beta determinants 111832
* Number of unique alpha determinants 111832
.. >>>>> [ RES MEM : 3.445541 GB ] [ VIRT MEM : 9.925388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 894.019704 s ] [ CPU TIME: 62238.134194 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 1083820
* Number of threads for diagonalization 72
* Memory(Gb) 1.767859373241663
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9978822308 0.035371 0.598E-01 -151.3628766400 0.155937 0.184E+05 -153.6358300694 0.864967 0.797E+02
2 -154.0601005208 0.004627 0.812E-02 -153.8831715525 0.260112 0.148E+00 -153.6829791518 0.066317 0.119E+02
3 -154.0857283044 0.005678 0.504E-02 -154.0153116987 0.008326 0.123E-01 -154.0205214127 0.112952 0.227E-01
4 -154.0996936233 0.000701 0.440E-03 -154.0399752508 0.000278 0.766E-03 -154.0341963032 0.135166 0.371E-02
5 -154.1005236412 0.000186 0.124E-03 -154.0411156847 0.000131 0.110E-03 -154.0347888420 0.140126 0.374E-02
6 -154.1007004201 0.000043 0.201E-04 -154.0412732640 0.000029 0.125E-04 -154.0315455450 0.093262 0.284E-02
7 -154.1007391097 0.000005 0.253E-05 -154.0412979419 0.000005 0.182E-05 -154.0292915335 0.028190 0.214E-02
8 -154.1007441230 0.000001 0.358E-06 -154.0413013971 0.000001 0.291E-06 -154.0299808051 0.005520 0.464E-03
9 -154.1007448128 0.000000 0.662E-07 -154.0413019561 0.000000 0.693E-07 -154.0310220186 0.000513 0.160E-03
10 -154.1007449419 0.000000 0.908E-08 -154.0413020899 0.000000 0.117E-07 -154.0313062887 0.000043 0.203E-04
11 -154.1007449622 0.000000 0.102E-08 -154.0413021160 0.000000 0.150E-08 -154.0313393642 0.000005 0.214E-05
12 -154.1007449642 0.000000 0.883E-10 -154.0413021188 0.000000 0.125E-09 -154.0313430438 0.000001 0.209E-06
13 -154.1007449644 -0.000000 0.742E-11 -154.0413021190 -0.000000 0.103E-10 -154.0313434207 0.000000 0.225E-07
14 -154.1007449644 -0.000000 0.608E-12 -154.0413021190 -0.000000 0.927E-12 -154.0313434677 0.000000 0.356E-08
1 -154.1007449644 0.000000 0.608E-12 -154.0413021190 0.000000 0.927E-12 -154.0313434677 0.000000 0.356E-08
2 -154.1007449644 0.000000 0.131E-12 -154.0413021190 0.000000 0.250E-12 -154.0313434739 0.000000 0.111E-08
3 -154.1007449644 0.000000 0.178E-13 -154.0413021190 0.000000 0.492E-13 -154.0313434758 0.000000 0.266E-09
4 -154.1007449644 0.000000 0.486E-14 -154.0413021190 0.000000 0.160E-13 -154.0313434763 0.000000 0.768E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.708549 GB ] [ VIRT MEM : 11.189632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1189.003778 s ] [ CPU TIME: 82623.744137 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.497337 GB ] [ VIRT MEM : 9.977219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1189.182547 s ] [ CPU TIME: 82633.292057 s ] <<<<< ..
* Energy of state 1 -154.1007449643906
* S^2 of state 1 0.5521758263729346E-14
* Energy of state 2 -154.0413021190246
* S^2 of state 2 0.3858747008200492E-13
* Energy of state 3 -154.0313434762787
* S^2 of state 3 0.2501743966191852E-09
* Saved determinants 1083820
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5167693 0.9379668 1.067827
# Total weight 0.5167693 1.026147 1.285439
.. >>>>> [ RES MEM : 3.303261 GB ] [ VIRT MEM : 9.777691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1209.971286 s ] [ CPU TIME: 82900.014733 s ] <<<<< ..
* Number of generators 1061787
.. >>>>> [ RES MEM : 3.303261 GB ] [ VIRT MEM : 9.777691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1209.973933 s ] [ CPU TIME: 82900.200013 s ] <<<<< ..
* Number of selectors 1061787
* Number of comb teeth 100
* pt2_n_tasks_max 107
* PT2 Energy denominator -154.1007449643906
* PT2 Energy denominator -154.0413021190246
* PT2 Energy denominator -154.0313434762787
.. >>>>> [ RES MEM : 3.860550 GB ] [ VIRT MEM : 10.338806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1211.128683 s ] [ CPU TIME: 82962.969772 s ] <<<<< ..
* Number of generators 717828
.. >>>>> [ RES MEM : 3.860550 GB ] [ VIRT MEM : 10.338806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1211.130564 s ] [ CPU TIME: 82963.105358 s ] <<<<< ..
* Number of selectors 717828
* Number of comb teeth 100
* pt2_n_tasks_max 72
* Number of tasks 907190
* Number of fragmented tasks 17854
* Number of threads for PT2 72
* Memory (Gb) 9.644332340210676
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1766046190 0.629E-03 0.3996384654 0.0158431016 37.7649
4 -154.1779474839 0.153E-02 0.4064814901 0.0161200063 41.4619
5 -154.1775675845 0.118E-02 0.4042405090 0.0160573458 50.0393
7 -154.1781590340 0.893E-03 0.4062287464 0.0162140220 53.0432
8 -154.1783337308 0.782E-03 0.4068766630 0.0162537279 62.8819
12 -154.1797049182 0.851E-03 0.4169274890 0.0164350333 69.8239
13 -154.1795619538 0.795E-03 0.4155403369 0.0164279053 73.2599
15 -154.1798506361 0.712E-03 0.4175742368 0.0164709411 81.7039
18 -154.1799245050 0.577E-03 0.4182853607 0.0164625428 85.9349
20 -154.1798643326 0.518E-03 0.4172739700 0.0164767096 90.2775
22 -154.1797676666 0.475E-03 0.4163718409 0.0164671999 96.4159
25 -154.1798145197 0.418E-03 0.4164817430 0.0164836296 99.3569
26 -154.1797561368 0.402E-03 0.4158239256 0.0164848215 102.0545
27 -154.1797565496 0.387E-03 0.4159385348 0.0164803746 104.3678
28 -154.1798617175 0.388E-03 0.4166149109 0.0164978965 111.3039
29 -154.1798877818 0.375E-03 0.4164699044 0.0165107998 112.7053
30 -154.1798736107 0.362E-03 0.4160416424 0.0165206968 115.4249
32 -154.1798444506 0.359E-03 0.4155154360 0.0165272159 119.7001
34 -154.1798813496 0.356E-03 0.4156789658 0.0165389850 124.9849
35 -154.1799087684 0.347E-03 0.4158766328 0.0165426039 126.0255
36 -154.1799961306 0.358E-03 0.4162867435 0.0165599448 130.7809
40 -154.1798181782 0.342E-03 0.4155682454 0.0165159837 134.6049
41 -154.1798561317 0.336E-03 0.4158443792 0.0165215399 139.8249
42 -154.1798784538 0.329E-03 0.4159597229 0.0165266316 147.0389
47 -154.1799940647 0.294E-03 0.4161853813 0.0165608676 154.4549
50 -154.1800912680 0.285E-03 0.4164931375 0.0165901344 156.2769
51 -154.1800821908 0.277E-03 0.4165393638 0.0165844467 157.6459
52 -154.1800178921 0.279E-03 0.4161464863 0.0165737431 159.5749
54 -154.1799868555 0.269E-03 0.4161589343 0.0165639175 164.0009
58 -154.1799465646 0.247E-03 0.4159153937 0.0165581312 166.0759
60 -154.1799961162 0.241E-03 0.4163494677 0.0165627207 168.1469
62 -154.1800378111 0.236E-03 0.4166234319 0.0165696659 173.1269
67 -154.1800207419 0.239E-03 0.4165021341 0.0165685304 174.4319
68 -154.1799787788 0.239E-03 0.4162591082 0.0165607496 178.1685
70 -154.1800207266 0.235E-03 0.4166019626 0.0165641631 180.1589
71 -154.1800096650 0.232E-03 0.4164597983 0.0165644095 182.3069
73 -154.1799918100 0.226E-03 0.4162890589 0.0165632770 185.7031
74 -154.1799660139 0.204E-03 0.4161044080 0.0165593013 187.6329
75 -154.1800029254 0.204E-03 0.4162357003 0.0165690763 188.8973
77 -154.1799953646 0.199E-03 0.4160362045 0.0165722374 193.6622
83 -154.1799647717 0.190E-03 0.4157418822 0.0165685909 196.2100
86 -154.1800167503 0.182E-03 0.4160460914 0.0165769894 202.2549
90 -154.1799832473 0.178E-03 0.4158075878 0.0165719042 203.6672
91 -154.1799658195 0.177E-03 0.4156393478 0.0165711989 213.3899
97 -154.1798915857 0.158E-03 0.4150371353 0.0165646035 217.2640
98 -154.1799203594 0.159E-03 0.4152793083 0.0165673740 220.1678
103 -154.1799535191 0.158E-03 0.4154271888 0.0165746370 230.0500
114 -154.1799887571 0.150E-03 0.4156870861 0.0165783639 233.1487
118 -154.1800856422 0.153E-03 0.4163448006 0.0165926944 235.8303
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.060989 GB ] [ VIRT MEM : 11.140228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1451.448408 s ] [ CPU TIME: 99904.835088 s ] <<<<< ..
* Number of generators 707747
.. >>>>> [ RES MEM : 4.060989 GB ] [ VIRT MEM : 11.140228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1451.450306 s ] [ CPU TIME: 99904.971215 s ] <<<<< ..
* Number of selectors 707747
* Number of comb teeth 100
* pt2_n_tasks_max 71
* Number of tasks 888067
* Number of fragmented tasks 18155
* Number of threads for PT2 72
* Memory (Gb) 9.643568622656167
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1220842671 0.146E-02 0.4202683869 0.0170793682 36.9926
4 -154.1227814571 0.124E-02 0.4234650184 0.0172366379 46.9777
6 -154.1221437807 0.924E-03 0.4209677379 0.0170741337 50.7986
7 -154.1224170583 0.825E-03 0.4231363364 0.0171043433 54.3137
8 -154.1226608559 0.757E-03 0.4235688350 0.0171698694 55.4466
9 -154.1222097445 0.861E-03 0.4207916049 0.0170942275 61.4886
10 -154.1220962719 0.776E-03 0.4197866546 0.0170887249 63.3496
11 -154.1219381848 0.704E-03 0.4179024367 0.0170868248 67.7306
12 -154.1219182419 0.641E-03 0.4178941434 0.0170756391 69.4206
13 -154.1215444502 0.702E-03 0.4158989684 0.0169937797 70.8066
14 -154.1217614094 0.685E-03 0.4180188431 0.0170082813 77.5736
15 -154.1217155069 0.612E-03 0.4180520704 0.0169832679 79.8800
17 -154.1216001060 0.558E-03 0.4171266556 0.0169702635 81.4857
18 -154.1217716879 0.554E-03 0.4181394270 0.0169968657 85.4266
19 -154.1218658391 0.571E-03 0.4183985429 0.0170328625 90.7207
20 -154.1218944260 0.542E-03 0.4188682994 0.0170276965 96.8106
24 -154.1220601750 0.467E-03 0.4197283015 0.0170597910 103.0504
27 -154.1222097253 0.449E-03 0.4209060206 0.0170762973 107.1601
28 -154.1220949446 0.466E-03 0.4199112070 0.0170682070 111.4337
29 -154.1222077317 0.463E-03 0.4206515314 0.0170848741 117.2776
30 -154.1222544965 0.450E-03 0.4209088365 0.0170925983 122.6939
34 -154.1221743029 0.385E-03 0.4209255442 0.0170583702 130.4709
36 -154.1222071394 0.364E-03 0.4211486864 0.0170644445 131.7647
37 -154.1222514408 0.357E-03 0.4212571455 0.0170778142 134.3548
40 -154.1224932310 0.352E-03 0.4223113434 0.0171308670 137.2328
41 -154.1224894262 0.344E-03 0.4222718763 0.0171312329 141.5376
42 -154.1223622740 0.335E-03 0.4213816880 0.0171130382 143.8156
43 -154.1224004974 0.329E-03 0.4216895161 0.0171161718 146.5708
45 -154.1223196530 0.321E-03 0.4211916977 0.0171035443 147.7775
46 -154.1222627269 0.313E-03 0.4207703492 0.0170972898 152.5497
49 -154.1221905736 0.312E-03 0.4204907676 0.0170812880 156.1447
50 -154.1221773361 0.306E-03 0.4204050153 0.0170802094 158.9276
52 -154.1222237738 0.298E-03 0.4205858125 0.0170906943 160.5646
54 -154.1222535780 0.290E-03 0.4206324492 0.0171012424 166.3656
58 -154.1223360642 0.282E-03 0.4210774704 0.0171162277 170.2436
63 -154.1223610785 0.267E-03 0.4209923982 0.0171287474 175.8103
65 -154.1223320100 0.262E-03 0.4209341629 0.0171201273 177.8343
69 -154.1222506703 0.253E-03 0.4205580324 0.0171000775 184.7077
74 -154.1223334188 0.248E-03 0.4209484090 0.0171177678 188.3716
75 -154.1223059873 0.246E-03 0.4207042734 0.0171163804 190.2329
76 -154.1223257179 0.233E-03 0.4208873033 0.0171172562 192.3646
77 -154.1223156679 0.230E-03 0.4207906296 0.0171166124 201.3981
86 -154.1222734997 0.207E-03 0.4205445845 0.0171086354 202.8229
87 -154.1222893450 0.205E-03 0.4206140125 0.0171124280 205.8416
90 -154.1222460314 0.201E-03 0.4203915067 0.0171037849 207.1392
91 -154.1222298632 0.199E-03 0.4203011649 0.0171006828 210.7975
93 -154.1221695998 0.200E-03 0.4199589464 0.0170896489 217.0696
101 -154.1221550315 0.185E-03 0.4197403861 0.0170923437 219.8303
103 -154.1221430285 0.182E-03 0.4195840176 0.0170930838 222.9756
104 -154.1221703329 0.182E-03 0.4198032959 0.0170960781 224.6221
105 -154.1222014693 0.183E-03 0.4199830179 0.0171017092 235.3735
117 -154.1221638712 0.171E-03 0.4197890477 0.0170937063 237.6757
120 -154.1221595751 0.167E-03 0.4197554917 0.0170935537 239.5867
123 -154.1221514509 0.164E-03 0.4196826746 0.0170916899 242.2396
124 -154.1221424867 0.163E-03 0.4196157219 0.0170907090 245.3696
126 -154.1221612860 0.161E-03 0.4197267784 0.0170929617 246.3916
127 -154.1222404450 0.158E-03 0.4201255588 0.0171089717 249.3018
128 -154.1222134724 0.159E-03 0.4200269802 0.0171026248 252.7886
129 -154.1222086018 0.158E-03 0.4200045053 0.0171015862 256.2452
138 -154.1222750002 0.149E-03 0.4202988355 0.0171185967 260.6179
142 -154.1222724073 0.146E-03 0.4202159888 0.0171202650 262.6204
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.837414 GB ] [ VIRT MEM : 11.503269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1718.514627 s ] [ CPU TIME: 118707.792861 s ] <<<<< ..
* Number of generators 904214
.. >>>>> [ RES MEM : 4.837414 GB ] [ VIRT MEM : 11.503269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1718.516980 s ] [ CPU TIME: 118707.960051 s ] <<<<< ..
* Number of selectors 904214
* Number of comb teeth 100
* pt2_n_tasks_max 91
* Number of tasks 1077714
* Number of fragmented tasks 15189
* Number of threads for PT2 72
* Memory (Gb) 9.658473058715463
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1086729504 0.673E-03 0.4128480386 0.0158064690 54.3094
4 -154.1084659547 0.640E-03 0.4102455737 0.0158354476 65.7358
5 -154.1077045325 0.955E-03 0.4070560120 0.0156404567 68.7204
6 -154.1075987894 0.764E-03 0.4072269763 0.0155964734 75.6720
7 -154.1074095137 0.670E-03 0.4054039943 0.0155787851 83.6064
8 -154.1073914849 0.602E-03 0.4063307935 0.0155501695 88.8464
9 -154.1072667299 0.564E-03 0.4045660475 0.0155692187 100.6394
11 -154.1073218911 0.477E-03 0.4035729126 0.0156244861 114.2560
14 -154.1067709965 0.480E-03 0.3997738744 0.0155406495 117.6946
15 -154.1069224556 0.472E-03 0.4003994958 0.0155766391 120.1724
17 -154.1067649530 0.434E-03 0.3989830531 0.0155636753 124.2014
18 -154.1066516346 0.434E-03 0.3987021837 0.0155289104 125.2414
19 -154.1065832426 0.416E-03 0.3983494216 0.0155137312 133.5639
20 -154.1064874690 0.406E-03 0.3981033114 0.0154860276 146.2104
24 -154.1065581147 0.366E-03 0.3990038484 0.0154809834 152.4904
27 -154.1067052849 0.348E-03 0.4001176637 0.0154956600 160.9594
28 -154.1068129597 0.352E-03 0.4011384133 0.0155050829 172.2454
29 -154.1067116987 0.355E-03 0.4005480947 0.0154876286 187.6344
34 -154.1064969676 0.332E-03 0.3989464598 0.0154583627 201.2902
40 -154.1064977981 0.300E-03 0.3989402418 0.0154627508 205.2206
41 -154.1064265802 0.301E-03 0.3985445775 0.0154510248 211.0841
43 -154.1064448844 0.288E-03 0.3984135235 0.0154628519 214.9374
44 -154.1064482727 0.281E-03 0.3984969502 0.0154612139 217.9374
46 -154.1063953754 0.288E-03 0.3980220136 0.0154616691 220.3644
47 -154.1064074855 0.282E-03 0.3980710621 0.0154641623 231.4334
52 -154.1063819260 0.258E-03 0.3978544181 0.0154642625 232.6918
54 -154.1064138426 0.251E-03 0.3980471182 0.0154701264 246.4154
61 -154.1064273454 0.223E-03 0.3985866245 0.0154582372 251.1970
63 -154.1064211469 0.216E-03 0.3984752279 0.0154592761 257.5054
69 -154.1063752850 0.208E-03 0.3981286042 0.0154531470 269.7094
74 -154.1063786880 0.212E-03 0.3979425869 0.0154597078 272.4800
77 -154.1063743253 0.204E-03 0.3978574362 0.0154603595 279.0024
80 -154.1063815000 0.199E-03 0.3978854785 0.0154618831 284.7249
86 -154.1063486710 0.195E-03 0.3978587890 0.0154512915 287.4624
87 -154.1063647900 0.193E-03 0.3979723624 0.0154537324 292.5773
89 -154.1063672315 0.189E-03 0.3979756332 0.0154545238 295.3624
91 -154.1063294478 0.185E-03 0.3977906924 0.0154461512 299.6202
92 -154.1063346859 0.183E-03 0.3978332443 0.0154462168 300.8951
93 -154.1063299379 0.181E-03 0.3978145559 0.0154447255 307.6759
97 -154.1062933063 0.179E-03 0.3976575975 0.0154365654 313.5549
103 -154.1063381270 0.165E-03 0.3979848290 0.0154412457 314.8915
104 -154.1063264038 0.164E-03 0.3978573372 0.0154408116 319.7845
105 -154.1063343097 0.162E-03 0.3979226647 0.0154412301 321.7194
111 -154.1063309999 0.158E-03 0.3979041153 0.0154396476 325.5074
114 -154.1063741856 0.147E-03 0.3981267148 0.0154482297 337.0389
115 -154.1063858446 0.146E-03 0.3981986539 0.0154501450 340.8194
120 -154.1063775186 0.141E-03 0.3981995917 0.0154458682 350.7224
127 -154.1063634833 0.135E-03 0.3978821934 0.0154510399 354.9966
128 -154.1063444961 0.136E-03 0.3977280339 0.0154492696 357.1541
129 -154.1063493658 0.135E-03 0.3977181571 0.0154515601 364.7228
136 -154.1063508713 0.130E-03 0.3976341830 0.0154544273 367.0514
137 -154.1063227080 0.127E-03 0.3974776519 0.0154484889 368.9891
141 -154.1063365032 0.124E-03 0.3976240858 0.0154482744 371.4297
142 -154.1063296680 0.124E-03 0.3975570289 0.0154476793 376.5140
========== ================= =========== =============== =============== =================
n_d = 1877231
Using pt2-matching weight in selection
# PT2 weight 0.5167693 0.9379668 1.067827
# Total weight 0.5167693 1.026147 1.285439
.. >>>>> [ RES MEM : 4.108974 GB ] [ VIRT MEM : 10.661114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2100.877586 s ] [ CPU TIME: 145678.405307 s ] <<<<< ..
* Number of generators 1061787
.. >>>>> [ RES MEM : 4.108974 GB ] [ VIRT MEM : 10.661114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2100.880209 s ] [ CPU TIME: 145678.591656 s ] <<<<< ..
* Number of selectors 1061787
* Number of comb teeth 100
* pt2_n_tasks_max 107
Using pt2-matching weight in selection
# PT2 weight 0.9819133 1.703407 0.5978723
# Total weight 0.9819133 1.863548 0.7197127
* Correlation ratio 0.8652885514882357
Summary at N_det = 1083820
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.10074496 -154.04130212 -154.03134348
# Excit. (au) 0.00000000 0.05944285 0.06940149
# Excit. (eV) 0.00000000 1.61752284 1.88851142
# PT2 -0.07934818 0.00015178 -0.08095052 0.00014365 -0.07491051 0.00011954
# rPT2 -0.07805294 0.00014931 -0.07958845 0.00014123 -0.07377188 0.00011772
#
# E+PT2 -154.18009314 0.00015178 -154.12225264 0.00014365 -154.10625399 0.00011954
# E+rPT2 -154.17879791 0.00014931 -154.12089057 0.00014123 -154.10511535 0.00011772
# Excit. (au) 0.00000000 0.00021465 0.05784050 0.00020898 0.07383916 0.00019320
# Excit. (eV) 0.00000000 0.00584101 1.57392087 0.00568661 2.00926661 0.00525733
# ============ ============================= ============================= =============================
N_det = 1083820
N_states = 3
N_sop = 93377
* State 1
< S^2 > = 5.521758263729346E-015
E = -154.100744964391
Variance = 0.416373551236137
PT norm = 0.128818938153455
PT2 = -7.934817972838352E-002
rPT2 = -7.805294428552474E-002
E+PT2 = -154.180093144119 +/- 1.517826771294197E-004
E+rPT2 = -154.178797908676 +/- 1.493050613390767E-004
* State 2
< S^2 > = 3.858747008200492E-014
E = -154.041302119025
Variance = 0.420172910764799
PT norm = 0.130820373235208
PT2 = -8.095052200958701E-002
rPT2 = -7.958844769906863E-002
E+PT2 = -154.122252641034 +/- 1.436462638668107E-004
E+rPT2 = -154.120890566724 +/- 1.412292703631523E-004
* State 3
< S^2 > = 2.501743966191852E-010
E = -154.031343476279
Variance = 0.397090699395760
PT norm = 0.124235695867865
PT2 = -7.491050994928539E-002
rPT2 = -7.377187730935314E-002
E+PT2 = -154.106253986228 +/- 1.195388221876896E-004
E+rPT2 = -154.105115353588 +/- 1.177218434383245E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.944284536599298E-002 1.61752284274197
Delta E = 6.940148811193581E-002 1.88851142051091
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.784050308478951E-002 1.57392087137301
Delta E = 7.383915789103396E-002 2.00926661303309
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.790734195244340E-002 1.57573965031179
Delta E = 7.368255508811217E-002 2.00500523204765
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.850176181547
Vee = 149.245456356043
Vecp = 0.000000000000000E+000
T = 154.054155254069
State 2
---------
Vnn = 99.4498196070447
Ven = -556.494358469436
Vee = 149.023024041547
Vecp = 0.000000000000000E+000
T = 153.980212701820
State 3
---------
Vnn = 99.4498196070447
Ven = -556.386201841873
Vee = 148.972722901113
Vecp = 0.000000000000000E+000
T = 153.932315857436
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0854 -154.22633035
-0.0978 -154.21542843
-0.1131 -154.20511019
-0.2154 -154.19128703
-0.2351 -154.19140540
-0.3320 -154.18984739
-0.3964 -154.18901389
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0897 -154.16011839 0.06621197 1.80172009
-0.1046 -154.15255455 0.06287388 1.71088611
-0.1172 -154.14801601 0.05709418 1.55361229
-0.1869 -154.14839801 0.04288902 1.16707016
-0.2532 -154.13264956 0.05875585 1.59882866
-0.3216 -154.13465641 0.05519098 1.50182359
-0.3887 -154.13332612 0.05568776 1.51534179
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0791 -154.13456508 0.09176527 2.49706114
-0.0984 -154.12522606 0.09020236 2.45453226
-0.1682 -154.11862696 0.08648323 2.35332947
-0.2184 -154.11049960 0.08078743 2.19833885
-0.2789 -154.11517708 0.07622832 2.07427908
-0.3414 -154.11122757 0.07861983 2.13935525
-0.4220 -154.11035624 0.07865764 2.14038431
=========== =================== =================== ===================
* Number of unique beta determinants 247475
* Number of unique alpha determinants 247475
.. >>>>> [ RES MEM : 4.255478 GB ] [ VIRT MEM : 11.035587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2165.740908 s ] [ CPU TIME: 150175.487457 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 2728349
* Number of threads for diagonalization 72
* Memory(Gb) 4.349549710750580
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.0065363767 0.049835 0.463E-01 -153.9542182940 0.043238 0.441E-01 -153.6323201891 0.849327 0.985E+02
2 -154.1039473186 0.002205 0.366E-02 -154.0486680210 0.001066 0.202E-02 -153.8860714879 0.252604 0.151E+00
3 -154.1096908368 0.000537 0.387E-03 -154.0519492240 0.000185 0.297E-03 -154.0258596472 0.117853 0.201E-01
4 -154.1104228335 0.000110 0.908E-04 -154.0525278737 0.000030 0.954E-04 -154.0360733026 0.091333 0.546E-02
5 -154.1105973729 0.000012 0.224E-04 -154.0527222708 0.000019 0.351E-04 -154.0353462268 0.051300 0.284E-02
6 -154.1106301809 0.000002 0.290E-05 -154.0527722858 0.000004 0.454E-05 -154.0345895746 0.017786 0.129E-02
7 -154.1106348276 0.000001 0.300E-06 -154.0527803628 0.000001 0.598E-06 -154.0349255932 0.006267 0.367E-03
8 -154.1106354350 0.000000 0.460E-07 -154.0527813721 0.000000 0.633E-07 -154.0354511772 0.001702 0.186E-03
9 -154.1106355179 0.000000 0.659E-08 -154.0527814946 0.000000 0.792E-08 -154.0357914780 0.000258 0.392E-04
10 -154.1106355327 0.000000 0.141E-08 -154.0527815097 0.000000 0.102E-08 -154.0358585844 0.000051 0.618E-05
11 -154.1106355353 0.000000 0.186E-09 -154.0527815116 0.000000 0.122E-09 -154.0358687890 0.000019 0.203E-05
12 -154.1106355357 0.000000 0.392E-10 -154.0527815119 0.000000 0.180E-10 -154.0358725436 0.000004 0.949E-06
13 -154.1106355358 0.000000 0.732E-11 -154.0527815119 0.000000 0.299E-11 -154.0358740991 0.000001 0.209E-06
14 -154.1106355358 0.000000 0.112E-11 -154.0527815119 0.000000 0.417E-12 -154.0358744563 0.000000 0.242E-07
1 -154.1106355358 0.000000 0.112E-11 -154.0527815119 0.000000 0.417E-12 -154.0358744563 0.000000 0.242E-07
2 -154.1106355358 0.000000 0.213E-12 -154.0527815119 0.000000 0.869E-13 -154.0358744951 0.000000 0.523E-08
3 -154.1106355358 0.000000 0.370E-13 -154.0527815119 0.000000 0.142E-13 -154.0358745029 0.000000 0.738E-09
4 -154.1106355358 0.000000 0.752E-14 -154.0527815119 0.000000 0.317E-14 -154.0358745040 0.000000 0.249E-09
5 -154.1106355358 0.000000 0.284E-14 -154.0527815119 0.000000 0.128E-14 -154.0358745042 0.000000 0.580E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 7.740345 GB ] [ VIRT MEM : 14.518646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3359.132261 s ] [ CPU TIME: 231495.323881 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.691166 GB ] [ VIRT MEM : 11.469318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3359.487534 s ] [ CPU TIME: 231502.323199 s ] <<<<< ..
* Energy of state 1 -154.1106355358326
* S^2 of state 1 0.1515541500701701E-13
* Energy of state 2 -154.0527815119235
* S^2 of state 2 0.4186755484576372E-14
* Energy of state 3 -154.0358745041885
* S^2 of state 3 0.9616057349023551E-09
* Saved determinants 2728349
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9819133 1.703407 0.5978723
# Total weight 0.9819133 1.937338 0.6597571
.. >>>>> [ RES MEM : 4.053619 GB ] [ VIRT MEM : 10.826202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3411.139992 s ] [ CPU TIME: 232065.595005 s ] <<<<< ..
* Number of generators 2672330
.. >>>>> [ RES MEM : 4.053619 GB ] [ VIRT MEM : 10.826202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3411.146370 s ] [ CPU TIME: 232066.046369 s ] <<<<< ..
* Number of selectors 2672330
* Number of comb teeth 100
* pt2_n_tasks_max 268
* PT2 Energy denominator -154.1106355358326
* PT2 Energy denominator -154.0527815119235
* PT2 Energy denominator -154.0358745041885
.. >>>>> [ RES MEM : 5.512753 GB ] [ VIRT MEM : 12.294971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3414.289883 s ] [ CPU TIME: 232199.365805 s ] <<<<< ..
* Number of generators 1994286
.. >>>>> [ RES MEM : 5.512753 GB ] [ VIRT MEM : 12.294971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3414.294383 s ] [ CPU TIME: 232199.370242 s ] <<<<< ..
* Number of selectors 1994286
* Number of comb teeth 100
* pt2_n_tasks_max 200
* Number of tasks 2454787
* Number of fragmented tasks 20257
* Number of threads for PT2 72
* Memory (Gb) 10.37775844044983
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1820520548 0.161E-02 0.3795002672 0.0146163687 148.7543
4 -154.1819492295 0.108E-02 0.3810662117 0.0145226215 176.3598
5 -154.1818963631 0.820E-03 0.3826016800 0.0144528954 182.1718
6 -154.1821440634 0.710E-03 0.3848030844 0.0144680774 207.3850
7 -154.1820712851 0.599E-03 0.3842995655 0.0144575609 220.8697
8 -154.1822547080 0.524E-03 0.3856250137 0.0144804761 229.0447
9 -154.1821660599 0.469E-03 0.3848250785 0.0144707284 251.5307
10 -154.1818185914 0.550E-03 0.3821813433 0.0144221576 269.1488
12 -154.1822477871 0.488E-03 0.3855978604 0.0144703120 285.8718
13 -154.1823369567 0.457E-03 0.3859891800 0.0144957416 292.1838
14 -154.1823021532 0.433E-03 0.3859299041 0.0144863753 325.1848
15 -154.1825673024 0.484E-03 0.3880077125 0.0145146542 327.2146
17 -154.1827444114 0.479E-03 0.3891772059 0.0145437955 330.4158
18 -154.1826967642 0.454E-03 0.3889917375 0.0145314002 366.1868
20 -154.1827157732 0.416E-03 0.3895961246 0.0145236763 368.0926
22 -154.1825816173 0.389E-03 0.3887867903 0.0144979765 392.6899
23 -154.1824576369 0.392E-03 0.3878907658 0.0144814173 395.0978
24 -154.1824892500 0.382E-03 0.3880919695 0.0144874152 414.8512
25 -154.1826598517 0.404E-03 0.3892485440 0.0145119853 424.9378
28 -154.1825498913 0.374E-03 0.3882815926 0.0145064225 438.7587
29 -154.1826100942 0.366E-03 0.3887004673 0.0145142706 463.0908
30 -154.1825643076 0.357E-03 0.3884511559 0.0145050191 482.0122
32 -154.1826308896 0.331E-03 0.3890485496 0.0145110656 508.0187
34 -154.1826286788 0.319E-03 0.3889829588 0.0145123745 535.8929
40 -154.1827193689 0.328E-03 0.3896876232 0.0145183965 544.9020
41 -154.1827158138 0.320E-03 0.3896739860 0.0145172474 560.6393
42 -154.1827154426 0.318E-03 0.3896381205 0.0145207060 591.7748
45 -154.1827272927 0.301E-03 0.3897106185 0.0145225905 603.9001
47 -154.1827216382 0.292E-03 0.3894819387 0.0145288159 634.7237
51 -154.1826787432 0.267E-03 0.3891836031 0.0145248188 649.3104
54 -154.1826798620 0.252E-03 0.3893547333 0.0145202434 659.2740
55 -154.1827267517 0.252E-03 0.3897268250 0.0145257874 677.4046
58 -154.1827214689 0.236E-03 0.3897837171 0.0145223656 679.4486
62 -154.1827329279 0.226E-03 0.3897740835 0.0145260827 692.1150
63 -154.1827750856 0.220E-03 0.3898858884 0.0145392890 711.1828
68 -154.1827919569 0.210E-03 0.3900486840 0.0145419399 730.5338
71 -154.1828738445 0.208E-03 0.3907108982 0.0145489494 738.6478
73 -154.1828536016 0.203E-03 0.3907313757 0.0145400505 745.5909
74 -154.1828708891 0.201E-03 0.3907637434 0.0145447009 764.1141
76 -154.1828808788 0.196E-03 0.3907954195 0.0145478501 774.6659
77 -154.1828524265 0.195E-03 0.3906083061 0.0145434679 792.4023
85 -154.1828266871 0.186E-03 0.3903625285 0.0145394326 793.7013
86 -154.1828177954 0.184E-03 0.3901763712 0.0145420393 811.1018
91 -154.1828866584 0.176E-03 0.3905091460 0.0145571457 819.8459
92 -154.1828891977 0.174E-03 0.3904571437 0.0145594988 848.2135
94 -154.1828670129 0.171E-03 0.3902797838 0.0145564634 852.3539
97 -154.1828553062 0.165E-03 0.3903513639 0.0145496703 863.0518
101 -154.1828415244 0.162E-03 0.3902405355 0.0145481434 868.7221
103 -154.1828498804 0.159E-03 0.3902112869 0.0145519352 887.8324
107 -154.1829180259 0.154E-03 0.3906201137 0.0145665541 890.2345
110 -154.1829130822 0.149E-03 0.3904796672 0.0145686817 903.5169
111 -154.1828937712 0.149E-03 0.3903856443 0.0145647385 910.2662
113 -154.1828641900 0.148E-03 0.3902345845 0.0145586707 919.3268
114 -154.1828666903 0.147E-03 0.3903064879 0.0145581566 922.6800
120 -154.1827614072 0.143E-03 0.3897256270 0.0145395550 928.9489
121 -154.1827547083 0.142E-03 0.3896261152 0.0145400758 937.2184
123 -154.1827448327 0.140E-03 0.3895509232 0.0145392071 943.0773
124 -154.1827564196 0.140E-03 0.3896086291 0.0145419012 963.0616
126 -154.1827263081 0.139E-03 0.3893978605 0.0145370895 972.9818
128 -154.1827272284 0.139E-03 0.3894543373 0.0145358255 974.5439
131 -154.1827712284 0.137E-03 0.3898232885 0.0145401697 985.7038
134 -154.1827829487 0.135E-03 0.3898870756 0.0145427150 992.5734
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.840515 GB ] [ VIRT MEM : 13.821972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4418.864210 s ] [ CPU TIME: 303217.378874 s ] <<<<< ..
* Number of generators 1971081
.. >>>>> [ RES MEM : 5.840515 GB ] [ VIRT MEM : 13.821972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4418.868730 s ] [ CPU TIME: 303217.383337 s ] <<<<< ..
* Number of selectors 1971081
* Number of comb teeth 100
* pt2_n_tasks_max 198
* Number of tasks 2402910
* Number of fragmented tasks 20833
* Number of threads for PT2 72
* Memory (Gb) 10.37601255949587
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1261997841 0.527E-03 0.3904026387 0.0150550272 161.1829
4 -154.1260951029 0.371E-03 0.3905883879 0.0150055155 188.7431
5 -154.1258784801 0.290E-03 0.3911526963 0.0148915170 194.0509
6 -154.1254885097 0.522E-03 0.3903982403 0.0147679778 215.8701
7 -154.1250466735 0.636E-03 0.3884405330 0.0146683090 231.4309
8 -154.1248484362 0.560E-03 0.3866007601 0.0146461567 249.3749
10 -154.1252997122 0.537E-03 0.3889019944 0.0147325927 258.7779
11 -154.1254533368 0.510E-03 0.3909504385 0.0147301127 288.4889
12 -154.1254733296 0.465E-03 0.3900376008 0.0147678601 303.6769
15 -154.1252034557 0.460E-03 0.3886024746 0.0147104621 344.1290
18 -154.1252471797 0.385E-03 0.3886240334 0.0147221321 349.2220
19 -154.1252549779 0.364E-03 0.3890664223 0.0147101829 366.6199
20 -154.1250947695 0.358E-03 0.3884736690 0.0146684319 383.2799
22 -154.1249242604 0.356E-03 0.3871565386 0.0146467303 406.9649
24 -154.1250116338 0.360E-03 0.3879006987 0.0146527569 409.0739
25 -154.1250148060 0.345E-03 0.3880471852 0.0146480801 420.1800
27 -154.1251846281 0.341E-03 0.3890009440 0.0146793916 444.5159
28 -154.1251941057 0.329E-03 0.3887936001 0.0146897661 455.6444
29 -154.1252636828 0.325E-03 0.3894739972 0.0146965483 473.1789
30 -154.1251902028 0.321E-03 0.3893191624 0.0146760884 499.4392
33 -154.1252745369 0.312E-03 0.3892657556 0.0147092026 543.7045
39 -154.1252947872 0.328E-03 0.3893335756 0.0147133838 551.6443
40 -154.1253812660 0.331E-03 0.3896566536 0.0147350902 560.2859
41 -154.1254288931 0.327E-03 0.3898310004 0.0147460336 564.5952
42 -154.1253882698 0.317E-03 0.3895852668 0.0147411119 584.7055
43 -154.1254215607 0.311E-03 0.3897621337 0.0147475209 597.9618
45 -154.1254791323 0.304E-03 0.3899398854 0.0147640059 608.1344
47 -154.1253807705 0.306E-03 0.3896627323 0.0147358054 631.3809
50 -154.1253222960 0.298E-03 0.3893335254 0.0147250805 635.6755
52 -154.1252827515 0.282E-03 0.3890649673 0.0147171990 658.3419
54 -154.1252786272 0.280E-03 0.3890043646 0.0147184175 665.3741
58 -154.1252340189 0.267E-03 0.3884719480 0.0147177002 675.2114
61 -154.1251686805 0.259E-03 0.3879703944 0.0147080569 679.5459
63 -154.1251861137 0.254E-03 0.3879452752 0.0147161233 697.3080
64 -154.1252039826 0.250E-03 0.3881137887 0.0147171500 712.7949
71 -154.1251063159 0.235E-03 0.3876357975 0.0146959108 741.5258
76 -154.1250822690 0.215E-03 0.3874009006 0.0146947860 754.9205
77 -154.1250605985 0.213E-03 0.3873161132 0.0146899282 766.4342
78 -154.1250578854 0.211E-03 0.3874112646 0.0146858403 774.8692
82 -154.1250419088 0.224E-03 0.3874042835 0.0146800561 776.7851
83 -154.1250907707 0.227E-03 0.3876977426 0.0146891793 794.1851
85 -154.1251248110 0.224E-03 0.3881046889 0.0146874670 811.8969
87 -154.1252073389 0.228E-03 0.3885185449 0.0147047284 826.1679
92 -154.1251585529 0.221E-03 0.3883927639 0.0146903522 851.4299
103 -154.1249887866 0.202E-03 0.3876727079 0.0146503847 869.7006
104 -154.1249242337 0.201E-03 0.3872511321 0.0146413438 886.4019
109 -154.1249458379 0.200E-03 0.3874317032 0.0146430490 892.5710
112 -154.1249448926 0.194E-03 0.3873624405 0.0146437926 904.8449
113 -154.1249610220 0.193E-03 0.3874259891 0.0146476006 910.6609
115 -154.1250064866 0.180E-03 0.3876662721 0.0146562628 926.0718
120 -154.1249543879 0.175E-03 0.3874970127 0.0146424285 943.3167
123 -154.1249614211 0.178E-03 0.3875363545 0.0146434096 951.8940
125 -154.1249469375 0.176E-03 0.3874444203 0.0146416287 976.7605
134 -154.1250342298 0.169E-03 0.3880897543 0.0146525532 985.9977
137 -154.1250549666 0.167E-03 0.3882422333 0.0146550298 995.1619
138 -154.1250578980 0.165E-03 0.3882516108 0.0146558423 997.3397
143 -154.1251191245 0.158E-03 0.3886848778 0.0146638922 1022.7090
147 -154.1251326737 0.154E-03 0.3888821966 0.0146627701 1025.4837
149 -154.1251454582 0.152E-03 0.3889125937 0.0146668975 1034.3773
152 -154.1251496641 0.146E-03 0.3888949249 0.0146684920 1072.5900
154 -154.1251697145 0.145E-03 0.3891195751 0.0146692065 1077.9502
161 -154.1252140483 0.140E-03 0.3892376031 0.0146813451 1080.1682
162 -154.1252116500 0.139E-03 0.3891858701 0.0146819245 1088.5714
169 -154.1252329468 0.134E-03 0.3893624952 0.0146842913 1098.4385
172 -154.1252312856 0.137E-03 0.3893755022 0.0146833313 1118.1354
173 -154.1252654302 0.138E-03 0.3894774511 0.0146934374 1130.7666
187 -154.1252209858 0.130E-03 0.3892895637 0.0146841038 1139.1443
189 -154.1252292712 0.131E-03 0.3892262724 0.0146885358 1140.7728
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.167683 GB ] [ VIRT MEM : 13.237617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5571.502887 s ] [ CPU TIME: 384694.768591 s ] <<<<< ..
* Number of generators 1945010
.. >>>>> [ RES MEM : 6.167683 GB ] [ VIRT MEM : 13.237617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5571.507294 s ] [ CPU TIME: 384694.772934 s ] <<<<< ..
* Number of selectors 1945010
* Number of comb teeth 100
* pt2_n_tasks_max 195
* Number of tasks 2250980
* Number of fragmented tasks 15897
* Number of threads for PT2 72
* Memory (Gb) 10.37402089945972
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1072538530 0.286E-02 0.3807145393 0.0145144597 161.3899
5 -154.1073927608 0.157E-02 0.3847997721 0.0144493055 206.2455
7 -154.1077517649 0.113E-02 0.3884844952 0.0144521539 229.8484
8 -154.1075737618 0.993E-03 0.3871633884 0.0144271047 247.4874
9 -154.1077406169 0.892E-03 0.3877803491 0.0144659993 271.9999
13 -154.1079504874 0.640E-03 0.3895943813 0.0144836107 290.2325
14 -154.1080454582 0.591E-03 0.3902098242 0.0145019931 305.7088
15 -154.1082043619 0.572E-03 0.3907122900 0.0145419468 337.2686
19 -154.1083286364 0.528E-03 0.3908951248 0.0145850942 355.3347
20 -154.1082035220 0.516E-03 0.3898642138 0.0145746358 383.4647
24 -154.1082483271 0.464E-03 0.3904296876 0.0145727690 408.9073
27 -154.1080884964 0.421E-03 0.3894247028 0.0145474412 417.2984
28 -154.1081454463 0.409E-03 0.3896085131 0.0145655454 423.1328
29 -154.1081105834 0.396E-03 0.3896040174 0.0145553097 446.3201
31 -154.1080023534 0.381E-03 0.3893491920 0.0145239363 453.6902
32 -154.1079653620 0.371E-03 0.3891165250 0.0145153588 456.5861
33 -154.1079997711 0.361E-03 0.3893473713 0.0145228187 490.5535
34 -154.1079916819 0.340E-03 0.3895436250 0.0145137396 509.1064
39 -154.1080114917 0.312E-03 0.3896913464 0.0145175079 520.8630
42 -154.1080930153 0.303E-03 0.3898859362 0.0145416023 557.3559
47 -154.1079746460 0.279E-03 0.3894909971 0.0145151948 568.4974
50 -154.1080351060 0.245E-03 0.3900931037 0.0145194195 599.6673
56 -154.1078866993 0.233E-03 0.3889806786 0.0145001149 603.7384
58 -154.1078238625 0.228E-03 0.3883899078 0.0144941325 613.0727
61 -154.1077793205 0.221E-03 0.3879878924 0.0144921247 615.4759
62 -154.1077705932 0.218E-03 0.3879343322 0.0144912582 627.7854
63 -154.1077786732 0.215E-03 0.3880538259 0.0144902238 643.6244
68 -154.1078306620 0.205E-03 0.3883423262 0.0145007405 657.3222
71 -154.1078163483 0.196E-03 0.3882343313 0.0144986389 666.6566
74 -154.1077877390 0.188E-03 0.3880917418 0.0144908166 680.8694
76 -154.1077626206 0.184E-03 0.3879642806 0.0144857408 688.0734
77 -154.1077668586 0.182E-03 0.3879465793 0.0144872866 701.2370
84 -154.1078035906 0.177E-03 0.3881035725 0.0144967835 709.1055
91 -154.1077669697 0.166E-03 0.3877048836 0.0144947892 724.7224
93 -154.1077932116 0.168E-03 0.3879363666 0.0144967832 727.1218
96 -154.1077788757 0.165E-03 0.3877281438 0.0144983166 771.6034
100 -154.1077311063 0.163E-03 0.3873819104 0.0144918116 773.1514
104 -154.1076489181 0.158E-03 0.3868036805 0.0144808178 802.8864
107 -154.1076572365 0.159E-03 0.3867238198 0.0144859431 806.8855
113 -154.1076280848 0.152E-03 0.3865115920 0.0144828517 812.6394
120 -154.1076231617 0.145E-03 0.3865379132 0.0144791024 829.4819
123 -154.1076110688 0.142E-03 0.3865227483 0.0144758587 840.5872
124 -154.1076381588 0.143E-03 0.3867433216 0.0144793156 848.0758
126 -154.1076011511 0.138E-03 0.3865262399 0.0144730415 862.9020
128 -154.1075853886 0.140E-03 0.3864131382 0.0144705357 867.6511
144 -154.1075570835 0.135E-03 0.3863087289 0.0144645440 869.7571
146 -154.1075282550 0.135E-03 0.3860954898 0.0144604143 878.5482
149 -154.1074970968 0.134E-03 0.3859018144 0.0144552825 881.3229
150 -154.1074922120 0.133E-03 0.3858727728 0.0144546923 890.3993
151 -154.1074975805 0.132E-03 0.3859076440 0.0144555906 894.3658
152 -154.1075024206 0.131E-03 0.3859113153 0.0144569460 903.0803
========== ================= =========== =============== =============== =================
n_d = 4725639
Using pt2-matching weight in selection
# PT2 weight 0.9819133 1.703407 0.5978723
# Total weight 0.9819133 1.937338 0.6597571
.. >>>>> [ RES MEM : 6.172794 GB ] [ VIRT MEM : 12.948990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6487.451450 s ] [ CPU TIME: 449157.118019 s ] <<<<< ..
* Number of generators 2672330
.. >>>>> [ RES MEM : 6.172794 GB ] [ VIRT MEM : 12.948990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6487.457542 s ] [ CPU TIME: 449157.556157 s ] <<<<< ..
* Number of selectors 2672330
* Number of comb teeth 100
* pt2_n_tasks_max 268
Using pt2-matching weight in selection
# PT2 weight 1.087246 1.462793 0.6287661
# Total weight 1.087246 1.663681 0.6938488
* Correlation ratio 0.8778712234721783
Summary at N_det = 2728349
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.11063554 -154.05278151 -154.03587450
# Excit. (au) 0.00000000 0.05785402 0.07476103
# Excit. (eV) 0.00000000 1.57428879 2.03435209
# PT2 -0.07215862 0.00013310 -0.07244776 0.00013104 -0.07162792 0.00013143
# rPT2 -0.07112416 0.00013119 -0.07139901 0.00012914 -0.07060715 0.00012956
#
# E+PT2 -154.18279415 0.00013310 -154.12522927 0.00013104 -154.10750242 0.00013143
# E+rPT2 -154.18175969 0.00013119 -154.12418052 0.00012914 -154.10648166 0.00012956
# Excit. (au) 0.00000000 0.00018823 0.05756488 0.00018678 0.07529173 0.00018705
# Excit. (eV) 0.00000000 0.00512198 1.56642083 0.00508247 2.04879319 0.00509000
# ============ ============================= ============================= =============================
N_det = 2728349
N_states = 3
N_sop = 179675
* State 1
< S^2 > = 1.515541500701701E-014
E = -154.110635535833
Variance = 0.389965602668528
PT norm = 0.120600232240425
PT2 = -7.215861698824963E-002
rPT2 = -7.112415765056071E-002
E+PT2 = -154.182794152821 +/- 1.330980595996154E-004
E+rPT2 = -154.181759693483 +/- 1.311899779826476E-004
* State 2
< S^2 > = 4.186755484576372E-015
E = -154.052781511923
Variance = 0.389226272361565
PT norm = 0.121196269655697
PT2 = -7.244775930796318E-002
rPT2 = -7.139901236036157E-002
E+PT2 = -154.125229271231 +/- 1.310366666460047E-004
E+rPT2 = -154.124180524284 +/- 1.291397921880284E-004
* State 3
< S^2 > = 9.616057349023551E-010
E = -154.035874504188
Variance = 0.385911315299062
PT norm = 0.120237040817794
PT2 = -7.162791638968188E-002
rPT2 = -7.060715259843846E-002
E+PT2 = -154.107502420578 +/- 1.314308582798970E-004
E+rPT2 = -154.106481656787 +/- 1.295578474770378E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.785402390915806E-002 1.57428879188782
Delta E = 7.476103164415804E-002 2.03435208538256
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.756488158944451E-002 1.56642082554030
Delta E = 7.529173224272578E-002 2.04879318986797
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.757916919935724E-002 1.56680961136069
Delta E = 7.527803669628952E-002 2.04842051492167
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.968264066066
Vee = 149.313387681408
Vecp = 0.000000000000000E+000
T = 154.094421241781
State 2
---------
Vnn = 99.4498196070447
Ven = -556.658362718555
Vee = 149.122454463332
Vecp = 0.000000000000000E+000
T = 154.033307136254
State 3
---------
Vnn = 99.4498196070447
Ven = -556.486881945227
Vee = 149.046421417420
Vecp = 0.000000000000000E+000
T = 153.954766416574
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0781 -154.21216248
-0.0854 -154.21910683
-0.0978 -154.21559338
-0.1131 -154.20789708
-0.2154 -154.19354327
-0.2351 -154.19335643
-0.3320 -154.19159550
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0796 -154.15286379 0.05929870 1.61360038
-0.0897 -154.15672241 0.06238441 1.69756703
-0.1046 -154.15335142 0.06224196 1.69369057
-0.1172 -154.14989557 0.05800151 1.57830209
-0.1869 -154.14905871 0.04448456 1.21048710
-0.2532 -154.13521872 0.05813771 1.58200826
-0.3216 -154.13644686 0.05514863 1.50067133
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0738 -154.13696481 0.07519768 2.04623382
-0.0791 -154.13540286 0.08370396 2.27770178
-0.0984 -154.12675430 0.08883908 2.41743533
-0.1682 -154.11967388 0.08822320 2.40067637
-0.2184 -154.11219862 0.08134465 2.21350143
-0.2789 -154.11597516 0.07738127 2.10565243
-0.3414 -154.11247152 0.07912398 2.15307387
=========== =================== =================== ===================
* Number of unique beta determinants 614728
* Number of unique alpha determinants 614728
.. >>>>> [ RES MEM : 6.205254 GB ] [ VIRT MEM : 13.714767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6807.028488 s ] [ CPU TIME: 471238.070044 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 7186390
* Number of threads for diagonalization 72
* Memory(Gb) 11.34674096480012
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9675804487 0.053729 0.587E-01 -153.9543521582 0.069131 0.106E+00 -153.9134441792 0.058221 0.582E-01
2 -154.1005049716 0.003246 0.116E-01 -154.0538662397 0.001422 0.356E-02 -154.0336192029 0.001303 0.269E-02
3 -154.1168846642 0.000462 0.499E-03 -154.0586549765 0.000355 0.450E-03 -154.0380607142 0.000200 0.257E-03
4 -154.1181080296 0.000126 0.138E-03 -154.0592494270 0.000093 0.176E-03 -154.0383853929 0.000038 0.572E-04
5 -154.1182830275 0.000058 0.212E-04 -154.0594584269 0.000019 0.245E-04 -154.0384422106 0.000008 0.623E-05
6 -154.1183306184 0.000017 0.695E-05 -154.0595207563 0.000007 0.709E-05 -154.0384544353 0.000005 0.224E-05
7 -154.1183433518 0.000004 0.118E-05 -154.0595363478 0.000004 0.132E-05 -154.0384586907 0.000005 0.725E-06
8 -154.1183460453 0.000001 0.214E-06 -154.0595392271 0.000002 0.227E-06 -154.0384604414 0.000006 0.238E-06
9 -154.1183464553 0.000000 0.374E-07 -154.0595395917 0.000001 0.645E-07 -154.0384607094 0.000003 0.239E-06
10 -154.1183465195 0.000000 0.434E-08 -154.0595396569 0.000000 0.143E-07 -154.0384607478 0.000001 0.480E-07
11 -154.1183465287 0.000000 0.483E-09 -154.0595396787 0.000000 0.450E-08 -154.0384607897 0.000000 0.158E-07
12 -154.1183465297 0.000000 0.633E-10 -154.0595396881 0.000000 0.132E-08 -154.0384608171 0.000000 0.499E-08
13 -154.1183465298 0.000000 0.911E-11 -154.0595396905 0.000000 0.223E-09 -154.0384608255 0.000000 0.999E-09
14 -154.1183465299 0.000000 0.177E-11 -154.0595396910 0.000000 0.543E-10 -154.0384608276 0.000000 0.296E-09
1 -154.1183465299 0.000000 0.177E-11 -154.0595396910 0.000000 0.543E-10 -154.0384608276 0.000000 0.296E-09
2 -154.1183465299 0.000000 0.586E-12 -154.0595396910 0.000000 0.154E-10 -154.0384608281 0.000000 0.843E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 15.061794 GB ] [ VIRT MEM : 22.559021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11889.635439 s ] [ CPU TIME: 820258.012468 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.816235 GB ] [ VIRT MEM : 14.312424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11890.554879 s ] [ CPU TIME: 820265.513073 s ] <<<<< ..
* Energy of state 1 -154.1183465298560
* S^2 of state 1 0.4546427243743089E-11
* Energy of state 2 -154.0595396910442
* S^2 of state 2 0.1303606472712629E-09
* Energy of state 3 -154.0384608280566
* S^2 of state 3 0.7042641548985182E-09
* Saved determinants 7186390
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.087246 1.462793 0.6287661
# Total weight 1.087246 1.680794 0.6722955
.. >>>>> [ RES MEM : 6.840076 GB ] [ VIRT MEM : 14.335373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12027.797055 s ] [ CPU TIME: 821605.314858 s ] <<<<< ..
* Number of generators 7049251
.. >>>>> [ RES MEM : 6.840076 GB ] [ VIRT MEM : 14.335373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12027.812623 s ] [ CPU TIME: 821606.433553 s ] <<<<< ..
* Number of selectors 7049251
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1183465298560
* PT2 Energy denominator -154.0595396910442
* PT2 Energy denominator -154.0384608280566
.. >>>>> [ RES MEM : 10.656353 GB ] [ VIRT MEM : 18.161552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12035.320030 s ] [ CPU TIME: 821856.210409 s ] <<<<< ..
* Number of generators 5999454
.. >>>>> [ RES MEM : 10.656353 GB ] [ VIRT MEM : 18.161552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12035.332761 s ] [ CPU TIME: 821856.223054 s ] <<<<< ..
* Number of selectors 5999454
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6770972
* Number of fragmented tasks 21611
* Number of threads for PT2 72
* Memory (Gb) 12.39854365058243
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1844880841 0.882E-03 0.3672036744 0.0129339477 442.3066
4 -154.1841406842 0.672E-03 0.3632284846 0.0129331044 585.7826
5 -154.1844680385 0.617E-03 0.3656104313 0.0129717259 632.1497
6 -154.1843039829 0.488E-03 0.3647754989 0.0129358085 706.7097
7 -154.1838807259 0.602E-03 0.3620257345 0.0128538413 750.7284
8 -154.1838357041 0.444E-03 0.3619147355 0.0128431582 807.9825
9 -154.1839148509 0.398E-03 0.3634186197 0.0128254317 925.0176
11 -154.1845010027 0.626E-03 0.3670750665 0.0129191903 963.5026
12 -154.1843302606 0.597E-03 0.3658643964 0.0128960117 1013.1795
13 -154.1842525926 0.554E-03 0.3654231781 0.0128754159 1081.3876
14 -154.1843994866 0.533E-03 0.3662217455 0.0129073893 1097.8365
15 -154.1844507882 0.505E-03 0.3665997646 0.0129136754 1179.4064
17 -154.1843400772 0.488E-03 0.3662609608 0.0128859037 1180.8061
18 -154.1844454967 0.472E-03 0.3669923854 0.0129005951 1268.1126
19 -154.1845169793 0.452E-03 0.3670993983 0.0129217291 1325.7687
20 -154.1844924985 0.429E-03 0.3671510185 0.0129115253 1395.3356
22 -154.1846929146 0.456E-03 0.3681832100 0.0129508803 1441.0288
23 -154.1848629212 0.468E-03 0.3689239227 0.0129886147 1455.9539
24 -154.1849361351 0.454E-03 0.3689934107 0.0130121224 1472.3316
25 -154.1849893261 0.439E-03 0.3694317474 0.0130182653 1526.1416
27 -154.1847526139 0.439E-03 0.3683176014 0.0129678619 1610.0116
28 -154.1848211006 0.455E-03 0.3689121799 0.0129747061 1644.9620
29 -154.1848252323 0.439E-03 0.3691269385 0.0129697041 1711.3097
30 -154.1847686321 0.428E-03 0.3687763961 0.0129597975 1752.0581
31 -154.1847047455 0.419E-03 0.3685620569 0.0129458390 1779.1645
32 -154.1847280481 0.406E-03 0.3685733764 0.0129522235 1839.4947
34 -154.1846748855 0.367E-03 0.3680010968 0.0129497163 1937.6062
35 -154.1845711829 0.372E-03 0.3672034853 0.0129359289 1946.7778
36 -154.1846390833 0.367E-03 0.3674871932 0.0129533329 1971.6062
37 -154.1845994003 0.360E-03 0.3672338701 0.0129477592 1973.7845
38 -154.1845748957 0.351E-03 0.3668287944 0.0129515088 1978.7016
39 -154.1845703749 0.342E-03 0.3668781060 0.0129488412 2027.7356
40 -154.1844460317 0.326E-03 0.3659470121 0.0129322917 2056.5641
41 -154.1844217232 0.319E-03 0.3657614779 0.0129287493 2104.3985
42 -154.1844805001 0.317E-03 0.3662445221 0.0129334729 2192.1381
43 -154.1844869616 0.309E-03 0.3662081104 0.0129371997 2242.3830
47 -154.1843226081 0.295E-03 0.3652262508 0.0129081614 2293.3826
48 -154.1842864024 0.291E-03 0.3649087299 0.0129039485 2312.4735
49 -154.1843486324 0.292E-03 0.3652829667 0.0129142129 2349.7802
50 -154.1843504194 0.286E-03 0.3653313346 0.0129132170 2380.0540
51 -154.1843229755 0.282E-03 0.3651617984 0.0129090357 2396.0507
52 -154.1842749999 0.277E-03 0.3648364505 0.0129020024 2414.7906
54 -154.1842050670 0.284E-03 0.3645508934 0.0128861841 2445.0963
55 -154.1842437073 0.282E-03 0.3648484234 0.0128911003 2517.8705
58 -154.1843255101 0.272E-03 0.3652572686 0.0129073495 2546.2408
61 -154.1843028339 0.269E-03 0.3653615088 0.0128956301 2575.5246
63 -154.1843177035 0.261E-03 0.3653192197 0.0129024980 2625.5276
68 -154.1844360982 0.254E-03 0.3660134342 0.0129238596 2671.8396
69 -154.1844362118 0.250E-03 0.3660161644 0.0129240492 2689.2865
71 -154.1844522325 0.244E-03 0.3660897841 0.0129281945 2761.4916
73 -154.1844644498 0.238E-03 0.3661493296 0.0129308972 2776.5105
74 -154.1844401247 0.236E-03 0.3659847447 0.0129277109 2786.9377
76 -154.1844325004 0.226E-03 0.3659004049 0.0129268165 2815.9586
77 -154.1844359274 0.223E-03 0.3659050072 0.0129282284 2852.9386
78 -154.1844236043 0.220E-03 0.3658664019 0.0129251598 2862.4233
79 -154.1844470714 0.219E-03 0.3659967976 0.0129292159 2870.4797
80 -154.1844542799 0.216E-03 0.3660901636 0.0129291677 2920.9536
82 -154.1844909746 0.213E-03 0.3664149900 0.0129328030 2961.1165
84 -154.1845145922 0.210E-03 0.3664601585 0.0129401416 2981.0967
85 -154.1845015679 0.208E-03 0.3663752149 0.0129383479 3045.6407
89 -154.1844580582 0.196E-03 0.3662575947 0.0129279166 3065.4817
91 -154.1844581921 0.192E-03 0.3663023651 0.0129264268 3144.8296
93 -154.1844219483 0.190E-03 0.3661094308 0.0129200177 3146.1446
96 -154.1843821024 0.183E-03 0.3658484721 0.0129149803 3180.1536
97 -154.1844032823 0.183E-03 0.3660094843 0.0129178588 3187.6896
98 -154.1843971875 0.181E-03 0.3660115593 0.0129154920 3222.5791
100 -154.1843597187 0.180E-03 0.3657601660 0.0129093233 3240.0992
103 -154.1843403665 0.176E-03 0.3657602104 0.0129030455 3251.9553
104 -154.1843472802 0.175E-03 0.3657800516 0.0129051636 3284.3976
105 -154.1843024247 0.176E-03 0.3654547067 0.0128987236 3311.1445
106 -154.1843116859 0.175E-03 0.3655230810 0.0128996963 3314.4847
109 -154.1843598275 0.173E-03 0.3658381927 0.0129075072 3348.3256
111 -154.1843539426 0.170E-03 0.3658533984 0.0129047987 3390.4690
113 -154.1843823982 0.170E-03 0.3660175542 0.0129103508 3393.6516
114 -154.1843893926 0.168E-03 0.3660043800 0.0129127459 3437.0336
119 -154.1843585722 0.159E-03 0.3660168775 0.0129008422 3451.4906
120 -154.1843734596 0.158E-03 0.3661215231 0.0129031426 3493.8086
121 -154.1843923257 0.158E-03 0.3662657279 0.0129055064 3523.5296
123 -154.1844360783 0.159E-03 0.3665626030 0.0129122278 3573.9687
125 -154.1844241052 0.158E-03 0.3664949817 0.0129101172 3585.8976
126 -154.1844238566 0.157E-03 0.3664913729 0.0129101790 3642.8697
131 -154.1844202162 0.152E-03 0.3665022771 0.0129090736 3664.8708
134 -154.1844365327 0.150E-03 0.3665218360 0.0129141032 3717.3986
135 -154.1844471185 0.150E-03 0.3666060600 0.0129148972 3726.8861
137 -154.1844715406 0.151E-03 0.3667690869 0.0129186019 3737.5425
138 -154.1844725503 0.149E-03 0.3668085934 0.0129180412 3746.8986
139 -154.1844553780 0.149E-03 0.3666939545 0.0129153609 3747.9415
142 -154.1844649349 0.147E-03 0.3667905452 0.0129157706 3778.6906
143 -154.1844741746 0.146E-03 0.3668700212 0.0129168784 3822.4705
144 -154.1844825070 0.145E-03 0.3669141885 0.0129186195 3831.1205
147 -154.1845094354 0.143E-03 0.3670655467 0.0129237839 3865.1472
148 -154.1845176355 0.142E-03 0.3671441543 0.0129243383 3875.3034
149 -154.1845408313 0.143E-03 0.3673017058 0.0129279106 3909.6081
152 -154.1845576763 0.137E-03 0.3674052586 0.0129311517 3948.9685
155 -154.1845353639 0.137E-03 0.3672803495 0.0129271399 3979.0782
157 -154.1845397949 0.135E-03 0.3673206121 0.0129279078 3985.9575
158 -154.1845508205 0.134E-03 0.3674033423 0.0129294233 4051.5532
163 -154.1845157567 0.132E-03 0.3671475672 0.0129243325 4056.0565
164 -154.1845087458 0.131E-03 0.3671194098 0.0129225573 4077.3311
165 -154.1845198905 0.131E-03 0.3672063881 0.0129241388 4089.9580
167 -154.1845106628 0.130E-03 0.3670918177 0.0129243707 4096.4086
169 -154.1845341517 0.129E-03 0.3672621197 0.0129275137 4125.0720
171 -154.1845407436 0.129E-03 0.3673316584 0.0129278795 4139.1582
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 9.528214 GB ] [ VIRT MEM : 17.227787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16204.556072 s ] [ CPU TIME: 1116721.658003 s ] <<<<< ..
* Number of generators 5972951
.. >>>>> [ RES MEM : 9.528214 GB ] [ VIRT MEM : 17.227787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16204.569021 s ] [ CPU TIME: 1116721.670865 s ] <<<<< ..
* Number of selectors 5972951
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6683496
* Number of fragmented tasks 21975
* Number of threads for PT2 72
* Memory (Gb) 12.39664109710604
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1272954778 0.644E-03 0.3731411944 0.0133384320 469.1183
4 -154.1268983154 0.708E-03 0.3696890735 0.0132932863 560.0220
5 -154.1271724638 0.610E-03 0.3715437755 0.0133365738 611.3334
6 -154.1269194849 0.559E-03 0.3699955652 0.0132980878 690.9435
7 -154.1268240954 0.479E-03 0.3691213905 0.0132916740 777.1493
8 -154.1263998189 0.544E-03 0.3673331221 0.0131904824 852.7576
9 -154.1263969916 0.468E-03 0.3672482807 0.0131942322 981.7822
11 -154.1268056984 0.568E-03 0.3699017395 0.0132656740 1014.8542
12 -154.1267258091 0.542E-03 0.3688675238 0.0132690933 1091.2490
13 -154.1269094238 0.531E-03 0.3705351681 0.0132876426 1119.9663
14 -154.1266017842 0.583E-03 0.3687201515 0.0132343575 1165.7004
15 -154.1265682095 0.536E-03 0.3684894481 0.0132264210 1247.9105
18 -154.1264108170 0.489E-03 0.3675653721 0.0132040605 1289.0502
19 -154.1265108006 0.462E-03 0.3683825107 0.0132156386 1354.2127
20 -154.1263177779 0.479E-03 0.3672040462 0.0131825904 1443.3596
21 -154.1263654480 0.458E-03 0.3674765414 0.0131971427 1457.4705
22 -154.1264772756 0.451E-03 0.3679582438 0.0132201738 1473.4168
24 -154.1264204428 0.439E-03 0.3677913985 0.0132045111 1551.3033
25 -154.1265116420 0.431E-03 0.3683372601 0.0132262505 1584.2002
27 -154.1266735799 0.478E-03 0.3692324292 0.0132559118 1685.6203
28 -154.1266694726 0.461E-03 0.3694307364 0.0132486111 1698.3225
29 -154.1266739269 0.438E-03 0.3694489555 0.0132459466 1760.2582
30 -154.1268101331 0.445E-03 0.3702136925 0.0132704546 1820.6833
31 -154.1268589754 0.433E-03 0.3707638033 0.0132717068 1847.5976
32 -154.1268972720 0.421E-03 0.3711963251 0.0132751056 1878.0782
33 -154.1269079111 0.408E-03 0.3711277225 0.0132809115 1922.3764
34 -154.1268407802 0.418E-03 0.3706871673 0.0132700002 1991.9104
36 -154.1268110603 0.398E-03 0.3704629243 0.0132646305 2002.9282
37 -154.1267401825 0.393E-03 0.3698845860 0.0132569303 2060.9606
38 -154.1267561248 0.383E-03 0.3699080465 0.0132616738 2064.8642
39 -154.1266898252 0.357E-03 0.3693724442 0.0132534075 2067.3126
40 -154.1266230978 0.354E-03 0.3688861354 0.0132433823 2108.9135
41 -154.1266075752 0.346E-03 0.3690019108 0.0132351547 2164.8533
42 -154.1265424829 0.343E-03 0.3686766297 0.0132219484 2167.1378
43 -154.1265583695 0.336E-03 0.3686725470 0.0132276100 2281.9915
45 -154.1264176937 0.323E-03 0.3677717292 0.0132040421 2292.1912
47 -154.1265460399 0.322E-03 0.3686070780 0.0132241258 2341.4568
48 -154.1266134899 0.323E-03 0.3690124621 0.0132357318 2373.8773
50 -154.1266233758 0.312E-03 0.3692535331 0.0132333575 2395.3384
51 -154.1266432079 0.306E-03 0.3693775924 0.0132371861 2413.8222
52 -154.1265684927 0.310E-03 0.3689428792 0.0132235921 2420.8484
53 -154.1265455639 0.301E-03 0.3688376091 0.0132160069 2439.3542
54 -154.1265186375 0.297E-03 0.3686060753 0.0132131520 2499.5597
55 -154.1264619981 0.297E-03 0.3682209293 0.0132064212 2505.5005
58 -154.1265788154 0.290E-03 0.3688855051 0.0132275857 2547.3205
59 -154.1265977962 0.285E-03 0.3691469648 0.0132270794 2569.8322
61 -154.1265710819 0.266E-03 0.3690464201 0.0132198235 2580.3307
62 -154.1265367943 0.264E-03 0.3687550582 0.0132168794 2600.4155
63 -154.1265920199 0.265E-03 0.3690779708 0.0132260842 2651.6535
65 -154.1266281983 0.259E-03 0.3692846057 0.0132322124 2671.0125
69 -154.1266012642 0.249E-03 0.3689885619 0.0132296667 2701.7862
70 -154.1266213077 0.246E-03 0.3691887271 0.0132311653 2715.8599
71 -154.1266325818 0.243E-03 0.3692485063 0.0132335578 2749.7582
73 -154.1266481476 0.236E-03 0.3692813582 0.0132369587 2776.8496
74 -154.1266631553 0.234E-03 0.3695059882 0.0132359007 2789.3083
76 -154.1267114093 0.238E-03 0.3699628752 0.0132398390 2837.2836
77 -154.1267376518 0.236E-03 0.3700610763 0.0132467369 2883.5124
78 -154.1267022367 0.236E-03 0.3697579582 0.0132427290 2900.2183
81 -154.1266758251 0.229E-03 0.3695373662 0.0132399078 2917.3529
82 -154.1266721353 0.226E-03 0.3695918447 0.0132374122 2976.2983
86 -154.1268170416 0.226E-03 0.3702236109 0.0132696074 2998.6919
87 -154.1268340528 0.224E-03 0.3703221991 0.0132725640 3023.5602
88 -154.1267962634 0.225E-03 0.3700912394 0.0132663803 3025.4318
89 -154.1268132624 0.223E-03 0.3700767493 0.0132728118 3059.7782
91 -154.1268036055 0.224E-03 0.3700457781 0.0132696412 3078.1503
92 -154.1268029605 0.221E-03 0.3699610356 0.0132727180 3160.5113
96 -154.1267738712 0.212E-03 0.3697283361 0.0132683628 3187.0511
103 -154.1268208504 0.200E-03 0.3702138491 0.0132716878 3260.3377
104 -154.1268022415 0.199E-03 0.3700697753 0.0132688743 3265.5208
105 -154.1268184409 0.198E-03 0.3701297215 0.0132725912 3299.4722
110 -154.1267334994 0.193E-03 0.3696322519 0.0132576446 3329.0522
113 -154.1267512971 0.191E-03 0.3697902530 0.0132584834 3347.1243
114 -154.1267501590 0.189E-03 0.3697771641 0.0132590176 3360.8526
115 -154.1267664170 0.188E-03 0.3698436099 0.0132626260 3365.5474
116 -154.1267360384 0.189E-03 0.3696570919 0.0132579922 3368.7792
118 -154.1267337750 0.186E-03 0.3696128639 0.0132584777 3382.0831
119 -154.1267161495 0.182E-03 0.3695307826 0.0132539490 3434.2016
120 -154.1266931244 0.182E-03 0.3694057518 0.0132496140 3457.0792
122 -154.1266664244 0.181E-03 0.3692240797 0.0132460529 3466.1442
123 -154.1266526204 0.180E-03 0.3691180742 0.0132440733 3470.9796
124 -154.1266327230 0.180E-03 0.3689906876 0.0132411627 3531.3864
128 -154.1267056348 0.180E-03 0.3694384933 0.0132533732 3600.2307
134 -154.1267412761 0.175E-03 0.3696490564 0.0132605949 3601.6476
135 -154.1267555120 0.174E-03 0.3697369030 0.0132630564 3650.7021
138 -154.1267557593 0.171E-03 0.3697896792 0.0132615435 3689.6226
142 -154.1267723511 0.163E-03 0.3699676554 0.0132618811 3706.3792
145 -154.1267967904 0.161E-03 0.3701721991 0.0132639549 3732.3402
146 -154.1268131770 0.161E-03 0.3703793238 0.0132639841 3742.3282
147 -154.1268184045 0.160E-03 0.3704332714 0.0132642889 3752.5478
149 -154.1268077536 0.158E-03 0.3704385338 0.0132608205 3798.0702
151 -154.1267857833 0.157E-03 0.3703164416 0.0132567956 3816.0742
152 -154.1268038519 0.157E-03 0.3703913029 0.0132609914 3830.7239
153 -154.1268131364 0.156E-03 0.3704439588 0.0132625936 3833.5202
154 -154.1268213667 0.155E-03 0.3705434571 0.0132625459 3864.8013
156 -154.1268382153 0.152E-03 0.3707212963 0.0132615907 3875.9432
157 -154.1268486044 0.152E-03 0.3707915539 0.0132633143 3889.9229
158 -154.1268331782 0.151E-03 0.3706754210 0.0132610070 3919.8868
160 -154.1268483286 0.150E-03 0.3707744628 0.0132634136 3940.6161
161 -154.1268398001 0.149E-03 0.3707242224 0.0132620133 3948.3928
163 -154.1268351955 0.148E-03 0.3707171965 0.0132606354 3959.2082
165 -154.1268422011 0.147E-03 0.3707791659 0.0132614500 3980.5684
167 -154.1268263962 0.145E-03 0.3707302705 0.0132573390 4007.1851
169 -154.1267870853 0.145E-03 0.3704853716 0.0132510250 4038.6042
172 -154.1267766974 0.143E-03 0.3704338402 0.0132490479 4049.6232
175 -154.1267577971 0.142E-03 0.3703155000 0.0132455119 4085.5638
181 -154.1267200802 0.137E-03 0.3700803189 0.0132390021 4104.5385
184 -154.1267298586 0.135E-03 0.3701178691 0.0132411534 4122.3582
186 -154.1267243159 0.134E-03 0.3700933259 0.0132400133 4126.6333
187 -154.1267139665 0.134E-03 0.3700239083 0.0132384327 4145.7839
188 -154.1266971461 0.132E-03 0.3698382472 0.0132381882 4156.2386
192 -154.1266887928 0.130E-03 0.3697648326 0.0132371085 4163.2777
193 -154.1266742903 0.130E-03 0.3696876178 0.0132342665 4167.4838
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 10.409069 GB ] [ VIRT MEM : 18.042110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20402.959371 s ] [ CPU TIME: 1412464.278541 s ] <<<<< ..
* Number of generators 4076597
.. >>>>> [ RES MEM : 10.409069 GB ] [ VIRT MEM : 18.042110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20402.968225 s ] [ CPU TIME: 1412464.287337 s ] <<<<< ..
* Number of selectors 4076597
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4600250
* Number of fragmented tasks 16256
* Number of threads for PT2 72
* Memory (Gb) 12.26050877641886
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1068604702 0.418E-03 0.3716786987 0.0136961053 305.3597
4 -154.1067523620 0.367E-03 0.3699743657 0.0136982719 400.0353
5 -154.1065250165 0.381E-03 0.3688914698 0.0136582345 462.9457
6 -154.1065309604 0.335E-03 0.3690656262 0.0136443194 513.2828
7 -154.1065816123 0.307E-03 0.3688043552 0.0136562812 556.5673
8 -154.1068677015 0.397E-03 0.3713819203 0.0136700604 603.4548
9 -154.1069210621 0.349E-03 0.3712175861 0.0136841377 685.3177
12 -154.1072098025 0.348E-03 0.3726190251 0.0137419583 746.3007
14 -154.1073374636 0.335E-03 0.3738076913 0.0137536377 810.2367
15 -154.1073745338 0.326E-03 0.3749311777 0.0137307283 850.6157
17 -154.1072775059 0.294E-03 0.3738784404 0.0137239174 854.1866
18 -154.1074355473 0.320E-03 0.3752473513 0.0137383357 889.9862
19 -154.1075249556 0.315E-03 0.3759864583 0.0137471647 917.2227
20 -154.1074916571 0.301E-03 0.3757963376 0.0137401681 966.3540
21 -154.1076521350 0.329E-03 0.3771249396 0.0137582383 983.1847
22 -154.1077845172 0.335E-03 0.3780943978 0.0137743422 998.1985
23 -154.1078463353 0.326E-03 0.3783821605 0.0137860183 1018.2293
24 -154.1078349146 0.313E-03 0.3783987398 0.0137804705 1021.2787
25 -154.1078823419 0.303E-03 0.3789493767 0.0137801816 1047.8017
26 -154.1078735527 0.292E-03 0.3786949980 0.0137847988 1055.2757
27 -154.1078240367 0.285E-03 0.3782348611 0.0137808638 1089.7118
28 -154.1078845679 0.287E-03 0.3786401740 0.0137903403 1123.4363
29 -154.1079191476 0.279E-03 0.3787998353 0.0137962037 1162.5031
30 -154.1078554230 0.277E-03 0.3781743147 0.0137952862 1205.8898
31 -154.1078470180 0.268E-03 0.3780064112 0.0137996731 1212.3488
32 -154.1077864763 0.269E-03 0.3776104705 0.0137904547 1241.3687
33 -154.1078024983 0.262E-03 0.3776096039 0.0137953258 1258.4646
34 -154.1078415964 0.257E-03 0.3777515332 0.0138067071 1309.1093
37 -154.1077258580 0.246E-03 0.3768781416 0.0137967076 1322.4518
38 -154.1077361579 0.239E-03 0.3767772772 0.0138044396 1345.3188
39 -154.1077641165 0.235E-03 0.3769782638 0.0138068396 1379.8207
41 -154.1077104976 0.231E-03 0.3764288005 0.0138065041 1397.6167
42 -154.1076750265 0.228E-03 0.3762914185 0.0137978495 1429.3327
43 -154.1076669658 0.223E-03 0.3764021271 0.0137903419 1487.5278
45 -154.1077368552 0.222E-03 0.3764981991 0.0138142933 1494.1891
47 -154.1076830733 0.220E-03 0.3762388479 0.0138050913 1526.5413
48 -154.1076893605 0.215E-03 0.3763104631 0.0138072233 1530.0790
50 -154.1076972982 0.209E-03 0.3762927546 0.0138123873 1552.2735
51 -154.1077055368 0.205E-03 0.3764094887 0.0138135515 1571.4888
53 -154.1076784280 0.198E-03 0.3764048629 0.0138010141 1585.8965
54 -154.1076247642 0.202E-03 0.3760307717 0.0137934394 1651.2787
58 -154.1075923907 0.200E-03 0.3758097510 0.0137872818 1679.6456
63 -154.1076195756 0.191E-03 0.3758829583 0.0137940344 1702.2142
67 -154.1076750005 0.184E-03 0.3762968174 0.0138010163 1735.8618
69 -154.1076323688 0.182E-03 0.3760135453 0.0137961098 1747.6807
71 -154.1076721278 0.179E-03 0.3762350767 0.0138028815 1770.8166
73 -154.1076295738 0.178E-03 0.3758721372 0.0137980341 1772.3955
74 -154.1075966937 0.179E-03 0.3756182454 0.0137938206 1800.1508
75 -154.1076277384 0.179E-03 0.3758808977 0.0137973066 1808.9857
77 -154.1077097315 0.187E-03 0.3764266838 0.0138087064 1816.8366
78 -154.1076956563 0.185E-03 0.3763176351 0.0138067178 1841.5667
80 -154.1077787805 0.192E-03 0.3768528603 0.0138196704 1861.4368
84 -154.1078227742 0.186E-03 0.3771135508 0.0138281377 1904.1578
87 -154.1078138876 0.188E-03 0.3771428111 0.0138220073 1907.2487
90 -154.1077652744 0.185E-03 0.3767636310 0.0138170177 1938.6249
92 -154.1077908592 0.184E-03 0.3769356049 0.0138203785 1954.6708
95 -154.1077783212 0.183E-03 0.3768566449 0.0138184169 1969.6447
96 -154.1077918832 0.182E-03 0.3769634840 0.0138198646 1983.7145
97 -154.1077923019 0.180E-03 0.3768960077 0.0138227376 2005.0665
98 -154.1077878893 0.178E-03 0.3768767961 0.0138212338 2008.9934
100 -154.1078163746 0.176E-03 0.3770959438 0.0138252346 2014.4237
104 -154.1078188205 0.170E-03 0.3771935335 0.0138236004 2070.7593
110 -154.1078434960 0.164E-03 0.3773218505 0.0138279594 2072.8873
111 -154.1078449069 0.163E-03 0.3773673878 0.0138267957 2081.6728
113 -154.1078337326 0.160E-03 0.3773115873 0.0138249061 2133.9146
122 -154.1077889579 0.158E-03 0.3769986068 0.0138168327 2150.6894
123 -154.1077974017 0.157E-03 0.3771146915 0.0138167069 2177.0951
124 -154.1077948978 0.156E-03 0.3771286426 0.0138151692 2210.6212
128 -154.1077729540 0.145E-03 0.3768648873 0.0138141337 2213.4388
131 -154.1077480487 0.143E-03 0.3767204991 0.0138096380 2229.1398
135 -154.1077328778 0.141E-03 0.3765962070 0.0138074707 2271.4947
147 -154.1077345760 0.135E-03 0.3764666566 0.0138115564 2277.9969
148 -154.1077388042 0.134E-03 0.3764752471 0.0138127840 2293.3088
149 -154.1077545436 0.134E-03 0.3765840460 0.0138153498 2296.1955
153 -154.1077474591 0.132E-03 0.3765373967 0.0138139106 2303.5783
154 -154.1077486586 0.131E-03 0.3765079045 0.0138152922 2317.3779
156 -154.1077422755 0.129E-03 0.3764515565 0.0138145583 2324.3747
========== ================= =========== =============== =============== =================
n_d = 12447192
Using pt2-matching weight in selection
# PT2 weight 1.087246 1.462793 0.6287661
# Total weight 1.087246 1.680794 0.6722955
.. >>>>> [ RES MEM : 8.805141 GB ] [ VIRT MEM : 15.555401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22757.139445 s ] [ CPU TIME: 1578424.763424 s ] <<<<< ..
* Number of generators 7049251
.. >>>>> [ RES MEM : 8.805141 GB ] [ VIRT MEM : 15.555401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22757.154830 s ] [ CPU TIME: 1578424.778719 s ] <<<<< ..
* Number of selectors 7049251
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.9743870 1.131640 0.9069015
# Total weight 0.9743870 1.300289 0.9696861
* Correlation ratio 0.8881590470448681
Summary at N_det = 7186390
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.11834653 -154.05953969 -154.03846083
# Excit. (au) 0.00000000 0.05880684 0.07988570
# Excit. (eV) 0.00000000 1.60021622 2.17380152
# PT2 -0.06619421 0.00012909 -0.06713460 0.00012969 -0.06928145 0.00012935
# rPT2 -0.06534938 0.00012745 -0.06625773 0.00012800 -0.06833740 0.00012759
#
# E+PT2 -154.18454074 0.00012909 -154.12667429 0.00012969 -154.10774228 0.00012935
# E+rPT2 -154.18369591 0.00012745 -154.12579742 0.00012800 -154.10679822 0.00012759
# Excit. (au) 0.00000000 0.00018257 0.05786645 0.00018299 0.07679847 0.00018275
# Excit. (eV) 0.00000000 0.00496791 1.57462701 0.00497945 2.08979358 0.00497291
# ============ ============================= ============================= =============================
N_det = 7186390
N_states = 3
N_sop = 336634
* State 1
< S^2 > = 4.546427243743089E-012
E = -154.118346529856
Variance = 0.367331658364579
PT norm = 0.113700833389505
PT2 = -6.619421377184975E-002
rPT2 = -6.534938479889044E-002
E+PT2 = -154.184540743628 +/- 1.290946129469779E-004
E+rPT2 = -154.183695914655 +/- 1.274469935697544E-004
* State 2
< S^2 > = 1.303606472712629E-010
E = -154.059539691044
Variance = 0.369687617781467
PT norm = 0.115040282232307
PT2 = -6.713459922908764E-002
rPT2 = -6.625772681237727E-002
E+PT2 = -154.126674290273 +/- 1.296936068953064E-004
E+rPT2 = -154.125797417857 +/- 1.279996257318515E-004
* State 3
< S^2 > = 7.042641548985182E-010
E = -154.038460828057
Variance = 0.376451556523091
PT norm = 0.117535349217219
PT2 = -6.928144743651765E-002
rPT2 = -6.833739648760245E-002
E+PT2 = -154.107742275493 +/- 1.293543487219325E-004
E+rPT2 = -154.106798224544 +/- 1.275917253909297E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.880683881181881E-002 1.60021621612987
Delta E = 7.988570179946919E-002 2.17380151763461
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.786645335458092E-002 1.57462701445725
Delta E = 7.679846813480129E-002 2.08979357786093
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.789849679831605E-002 1.57549896131448
Delta E = 7.689769011074077E-002 2.09249354640375
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.021420779031
Vee = 149.331655089644
Vecp = 0.000000000000000E+000
T = 154.121599552486
State 2
---------
Vnn = 99.4498196070447
Ven = -556.712784325304
Vee = 149.144152169652
Vecp = 0.000000000000000E+000
T = 154.059272857563
State 3
---------
Vnn = 99.4498196070447
Ven = -556.523747829398
Vee = 149.070027673912
Vecp = 0.000000000000000E+000
T = 153.965439720384
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0711 -154.20560688
-0.0781 -154.20908760
-0.0854 -154.21462454
-0.0978 -154.21404731
-0.1131 -154.20864580
-0.2154 -154.19518977
-0.2351 -154.19479260
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0714 -154.14663495 0.05897193 1.60470870
-0.0796 -154.15050206 0.05858554 1.59419429
-0.0897 -154.15428897 0.06033557 1.64181526
-0.1046 -154.15276757 0.06127974 1.66750724
-0.1172 -154.15021826 0.05842754 1.58989495
-0.1869 -154.14930725 0.04588253 1.24852765
-0.2532 -154.13693851 0.05785409 1.57429062
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0706 -154.11632939 0.08927749 2.42936532
-0.0738 -154.12863712 0.08045048 2.18917003
-0.0791 -154.13224084 0.08238370 2.24177554
-0.0984 -154.12686385 0.08718346 2.37238368
-0.1682 -154.12017302 0.08847278 2.40746784
-0.2184 -154.11317782 0.08201196 2.23165990
-0.2789 -154.11643441 0.07835818 2.13223559
=========== =================== =================== ===================
* Number of unique beta determinants 1343715
* Number of unique alpha determinants 1343715
.. >>>>> [ RES MEM : 13.025711 GB ] [ VIRT MEM : 21.923237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24776.023574 s ] [ CPU TIME: 1718182.534225 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 18937452
* Number of threads for diagonalization 72
* Memory(Gb) 29.08457945287228
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9718481863 0.055802 0.679E-01 -153.8950329935 0.069320 0.735E-01 -152.6094531923 0.191747 0.122E+05
2 -154.0914732580 0.002868 0.101E-01 -154.0350299497 0.001576 0.485E-02 -153.8200593892 0.037809 0.670E+00
3 -154.1124180977 0.003275 0.326E-02 -154.0411209039 0.000318 0.463E-03 -154.0381063981 0.009234 0.125E-01
4 -154.1238128884 0.000707 0.895E-03 -154.0634283370 0.000594 0.120E-02 -154.0416292949 0.000083 0.586E-04
5 -154.1256768991 0.000177 0.147E-03 -154.0658084073 0.000157 0.156E-03 -154.0417054458 0.000033 0.529E-05
6 -154.1259780754 0.000032 0.283E-04 -154.0661192981 0.000029 0.250E-04 -154.0417158000 0.000033 0.117E-05
7 -154.1260330474 0.000009 0.454E-05 -154.0661709642 0.000007 0.388E-05 -154.0417176668 0.000037 0.356E-06
8 -154.1260424455 0.000003 0.750E-06 -154.0661790508 0.000002 0.628E-06 -154.0417178588 0.000038 0.338E-06
9 -154.1260441747 0.000001 0.160E-06 -154.0661804108 0.000001 0.130E-06 -154.0417169023 0.000024 0.538E-06
10 -154.1260445543 0.000000 0.347E-07 -154.0661806893 0.000000 0.296E-07 -154.0417163265 0.000006 0.560E-06
11 -154.1260446337 0.000000 0.664E-08 -154.0661807534 0.000000 0.546E-08 -154.0417167713 0.000001 0.197E-06
12 -154.1260446470 0.000000 0.104E-08 -154.0661807643 0.000000 0.912E-09 -154.0417170934 0.000000 0.458E-07
13 -154.1260446494 0.000000 0.225E-09 -154.0661807662 0.000000 0.244E-09 -154.0417171927 0.000000 0.100E-07
14 -154.1260446500 0.000000 0.506E-10 -154.0661807667 0.000000 0.835E-10 -154.0417172132 0.000000 0.154E-08
1 -154.1260446500 0.000000 0.506E-10 -154.0661807667 0.000000 0.835E-10 -154.0417172132 0.000000 0.154E-08
2 -154.1260446501 0.000000 0.148E-10 -154.0661807668 0.000000 0.290E-10 -154.0417172161 0.000000 0.475E-09
3 -154.1260446501 0.000000 0.383E-11 -154.0661807669 0.000000 0.103E-10 -154.0417172171 0.000000 0.150E-09
4 -154.1260446501 0.000000 0.978E-12 -154.0661807669 0.000000 0.373E-11 -154.0417172173 0.000000 0.627E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 34.763950 GB ] [ VIRT MEM : 43.652256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61050.920724 s ] [ CPU TIME: 4222712.824442 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.894257 GB ] [ VIRT MEM : 21.782120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61053.237392 s ] [ CPU TIME: 4222721.072504 s ] <<<<< ..
* Energy of state 1 -154.1260446501022
* S^2 of state 1 0.5383798494332426E-11
* Energy of state 2 -154.0661807668845
* S^2 of state 2 0.2026541568805840E-10
* Energy of state 3 -154.0417172173480
* S^2 of state 3 0.8539740809276752E-09
* Saved determinants 18937452
Using pt2-matching weight in selection
# PT2 weight 0.9743870 1.131640 0.9069015
# Total weight 0.9743870 1.292590 0.9597224
.. >>>>> [ RES MEM : 12.630016 GB ] [ VIRT MEM : 19.065186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61421.593828 s ] [ CPU TIME: 4226136.644030 s ] <<<<< ..
* Number of generators 18591212
.. >>>>> [ RES MEM : 12.630016 GB ] [ VIRT MEM : 19.065186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61421.633968 s ] [ CPU TIME: 4226139.527198 s ] <<<<< ..
* Number of selectors 18591212
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1260446501022
* PT2 Energy denominator -154.0661807668845
* PT2 Energy denominator -154.0417172173480
.. >>>>> [ RES MEM : 15.425961 GB ] [ VIRT MEM : 21.907967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61436.910243 s ] [ CPU TIME: 4226814.121156 s ] <<<<< ..
* Number of generators 16360920
.. >>>>> [ RES MEM : 15.425961 GB ] [ VIRT MEM : 21.907967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61436.944403 s ] [ CPU TIME: 4226814.155178 s ] <<<<< ..
* Number of selectors 16360920
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 17146384
* Number of fragmented tasks 22548
* Number of threads for PT2 72
* Memory (Gb) 10.36019142121077
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1845732616 0.128E-02 0.3326887334 0.0111359726 1032.2987
4 -154.1854421979 0.132E-02 0.3375770002 0.0112889815 1179.1725
5 -154.1851927237 0.103E-02 0.3361751420 0.0112457652 1308.8468
6 -154.1854444030 0.871E-03 0.3378977762 0.0112906566 1467.7864
7 -154.1854332365 0.739E-03 0.3369606857 0.0113151030 1677.7575
8 -154.1857642283 0.723E-03 0.3392977874 0.0113533145 1829.2599
9 -154.1855658412 0.667E-03 0.3379868749 0.0113306710 2003.2557
10 -154.1856520866 0.601E-03 0.3380712845 0.0113620810 2035.8018
11 -154.1856854684 0.544E-03 0.3381188107 0.0113711934 2110.2752
12 -154.1857216034 0.497E-03 0.3381311602 0.0113792217 2252.0855
13 -154.1855769656 0.479E-03 0.3368154276 0.0113736229 2314.8152
14 -154.1854697039 0.474E-03 0.3355730775 0.0113712812 2479.6834
15 -154.1853854842 0.449E-03 0.3348178200 0.0113614278 2636.8214
17 -154.1851888470 0.418E-03 0.3339537389 0.0113240101 2682.0627
18 -154.1854112817 0.454E-03 0.3352381138 0.0113656740 2801.2235
19 -154.1855335905 0.442E-03 0.3357365429 0.0113934131 2977.8065
20 -154.1855695632 0.420E-03 0.3364665748 0.0113818836 3132.1369
22 -154.1855930188 0.437E-03 0.3364090280 0.0113942906 3184.6246
23 -154.1856759227 0.426E-03 0.3369313776 0.0114073170 3255.0993
24 -154.1857133124 0.409E-03 0.3370116017 0.0114170772 3343.2860
25 -154.1857204912 0.387E-03 0.3370045944 0.0114231629 3426.4845
27 -154.1857769380 0.375E-03 0.3376955270 0.0114248021 3599.4184
28 -154.1858531918 0.369E-03 0.3381262682 0.0114402021 3723.5740
29 -154.1859342870 0.365E-03 0.3386952018 0.0114499497 3883.1040
30 -154.1858695489 0.359E-03 0.3382449728 0.0114397957 4044.5869
31 -154.1858415052 0.348E-03 0.3380777332 0.0114363715 4062.9546
32 -154.1858270045 0.337E-03 0.3379315633 0.0114368944 4151.9075
33 -154.1857908899 0.328E-03 0.3375779003 0.0114348753 4242.0469
34 -154.1858432688 0.323E-03 0.3377499523 0.0114487618 4410.4124
35 -154.1857973979 0.317E-03 0.3375276409 0.0114402448 4429.0390
36 -154.1857716384 0.309E-03 0.3373149643 0.0114356941 4504.9860
37 -154.1858738429 0.309E-03 0.3379580092 0.0114509954 4518.5285
38 -154.1859333878 0.307E-03 0.3383664647 0.0114594015 4591.5406
39 -154.1860222195 0.312E-03 0.3390378797 0.0114699096 4670.8298
41 -154.1860560491 0.300E-03 0.3392619628 0.0114749238 4801.4896
42 -154.1860669395 0.293E-03 0.3393628642 0.0114750240 4955.4276
43 -154.1860750964 0.297E-03 0.3393337856 0.0114775079 5042.6796
45 -154.1861059823 0.285E-03 0.3394662162 0.0114837601 5086.5626
46 -154.1861314958 0.279E-03 0.3396632121 0.0114868599 5176.9004
47 -154.1861252660 0.273E-03 0.3395367010 0.0114874874 5250.6038
48 -154.1860131548 0.277E-03 0.3388848337 0.0114667837 5321.1307
50 -154.1858869446 0.281E-03 0.3380451323 0.0114463314 5445.7989
51 -154.1859044648 0.276E-03 0.3382921056 0.0114461421 5496.5396
52 -154.1859864976 0.278E-03 0.3389086339 0.0114558753 5524.8006
54 -154.1859761681 0.276E-03 0.3388294220 0.0114548922 5621.8844
55 -154.1859682276 0.271E-03 0.3387596707 0.0114549098 5711.8590
56 -154.1859572624 0.266E-03 0.3388204361 0.0114506410 5715.5878
58 -154.1860170693 0.260E-03 0.3391990174 0.0114599344 5818.8306
60 -154.1859906586 0.253E-03 0.3392198113 0.0114505370 5856.4486
61 -154.1859901148 0.248E-03 0.3393251217 0.0114470973 5901.6885
62 -154.1859509452 0.247E-03 0.3390876298 0.0114404741 5951.1145
63 -154.1859189393 0.246E-03 0.3388723914 0.0114355091 5999.7934
64 -154.1858574781 0.249E-03 0.3384970118 0.0114247792 6007.1744
65 -154.1858597625 0.246E-03 0.3385251448 0.0114249309 6028.2808
67 -154.1858205467 0.240E-03 0.3382449326 0.0114197581 6137.4375
69 -154.1858671092 0.235E-03 0.3383986406 0.0114311981 6212.8455
71 -154.1858551014 0.229E-03 0.3383667385 0.0114284460 6308.8751
72 -154.1858958876 0.222E-03 0.3387365200 0.0114308266 6347.4705
73 -154.1859884182 0.238E-03 0.3393398595 0.0114454332 6364.0450
74 -154.1859748838 0.235E-03 0.3392831087 0.0114427947 6443.8021
75 -154.1859523934 0.233E-03 0.3392142514 0.0114369111 6466.0022
76 -154.1859738045 0.231E-03 0.3393602805 0.0114404598 6510.6371
77 -154.1859423290 0.230E-03 0.3391332550 0.0114357988 6584.1196
78 -154.1859873991 0.228E-03 0.3394130947 0.0114434994 6629.8227
80 -154.1860852778 0.235E-03 0.3400543364 0.0114590207 6753.6461
82 -154.1861046141 0.230E-03 0.3402530191 0.0114602782 6782.9216
84 -154.1860939843 0.225E-03 0.3402748670 0.0114560398 6841.4845
85 -154.1860839363 0.222E-03 0.3401969511 0.0114548870 6898.8615
86 -154.1860831187 0.220E-03 0.3402729762 0.0114525502 6957.7050
87 -154.1860579445 0.219E-03 0.3401880497 0.0114461320 7013.4709
89 -154.1860142046 0.208E-03 0.3400036339 0.0114360200 7056.0231
91 -154.1860414357 0.204E-03 0.3400916185 0.0114422729 7149.8710
92 -154.1860784028 0.205E-03 0.3403289270 0.0114483032 7239.3376
94 -154.1860606922 0.202E-03 0.3402281395 0.0114452210 7248.2455
96 -154.1860661467 0.200E-03 0.3403321424 0.0114441441 7297.3669
97 -154.1861007913 0.196E-03 0.3405274158 0.0114503680 7349.5375
100 -154.1860800363 0.192E-03 0.3403572659 0.0114478763 7392.5975
101 -154.1860786952 0.190E-03 0.3403951321 0.0114463374 7433.8415
103 -154.1861044159 0.188E-03 0.3405926837 0.0114495639 7494.9295
104 -154.1861132790 0.186E-03 0.3406201662 0.0114517396 7566.8710
105 -154.1860992444 0.185E-03 0.3405952400 0.0114475885 7622.2458
109 -154.1860370489 0.177E-03 0.3401912809 0.0114378995 7684.7954
110 -154.1860079354 0.178E-03 0.3399969855 0.0114333762 7780.2098
113 -154.1859920998 0.176E-03 0.3398651110 0.0114317383 7833.6622
115 -154.1860108242 0.175E-03 0.3399371529 0.0114360170 7942.0725
119 -154.1859761305 0.171E-03 0.3396701224 0.0114320450 7964.5455
120 -154.1859436289 0.168E-03 0.3395744958 0.0114226793 8026.1351
121 -154.1859470136 0.166E-03 0.3396628063 0.0114216681 8043.0370
122 -154.1859619377 0.166E-03 0.3397566182 0.0114240630 8082.5366
123 -154.1859826869 0.166E-03 0.3398732525 0.0114281434 8177.0514
124 -154.1859711102 0.165E-03 0.3398084933 0.0114258586 8260.2386
125 -154.1859673137 0.163E-03 0.3398361095 0.0114236699 8284.4295
126 -154.1859764999 0.162E-03 0.3399201610 0.0114243628 8357.1664
127 -154.1859868007 0.161E-03 0.3400093736 0.0114256179 8396.1204
128 -154.1859726376 0.161E-03 0.3399542615 0.0114224255 8440.0004
131 -154.1859665298 0.162E-03 0.3399229233 0.0114212198 8478.3297
132 -154.1859616784 0.160E-03 0.3398753300 0.0114209210 8500.5265
133 -154.1859719531 0.159E-03 0.3399561367 0.0114223184 8511.8305
134 -154.1859714588 0.158E-03 0.3399550291 0.0114220302 8530.3771
135 -154.1859544447 0.158E-03 0.3398619579 0.0114186758 8568.8891
136 -154.1859680084 0.157E-03 0.3399482011 0.0114208100 8630.3916
137 -154.1859437080 0.158E-03 0.3397929523 0.0114169596 8663.8833
138 -154.1859539049 0.157E-03 0.3399007010 0.0114175686 8695.5222
139 -154.1859183874 0.156E-03 0.3396527856 0.0114127098 8699.6025
141 -154.1859012770 0.154E-03 0.3395568910 0.0114095106 8719.8879
142 -154.1858742286 0.155E-03 0.3393688002 0.0114054188 8769.4779
143 -154.1858621011 0.155E-03 0.3392711017 0.0114043556 8889.9361
147 -154.1858365273 0.152E-03 0.3390415876 0.0114024222 8973.7536
150 -154.1858333149 0.149E-03 0.3390055974 0.0114028797 9029.7864
151 -154.1858474108 0.149E-03 0.3390989521 0.0114052707 9035.6875
152 -154.1858426429 0.148E-03 0.3390689491 0.0114043173 9148.3763
154 -154.1858630956 0.147E-03 0.3392333599 0.0114069072 9197.4404
155 -154.1858667186 0.146E-03 0.3392339892 0.0114081602 9239.7990
156 -154.1858694587 0.145E-03 0.3392557157 0.0114085468 9267.1895
157 -154.1858917137 0.142E-03 0.3394186889 0.0114111600 9322.5938
159 -154.1859245045 0.142E-03 0.3395868464 0.0114174035 9356.9156
160 -154.1859380722 0.142E-03 0.3396696899 0.0114198851 9382.6169
161 -154.1859400016 0.141E-03 0.3397375103 0.0114188054 9386.5029
162 -154.1859456166 0.140E-03 0.3397530766 0.0114202532 9397.6879
163 -154.1859377195 0.140E-03 0.3397168726 0.0114183083 9469.4028
165 -154.1859437008 0.138E-03 0.3397650841 0.0114188843 9489.1965
167 -154.1859514092 0.137E-03 0.3397953057 0.0114203152 9499.0110
168 -154.1859505593 0.137E-03 0.3397692673 0.0114209840 9522.6093
169 -154.1859577929 0.136E-03 0.3398210944 0.0114218203 9579.9865
170 -154.1859610803 0.136E-03 0.3398274880 0.0114227004 9643.8024
171 -154.1859868391 0.137E-03 0.3399634980 0.0114277549 9655.5232
172 -154.1859758691 0.137E-03 0.3399031727 0.0114256861 9688.1442
173 -154.1859757531 0.136E-03 0.3398860269 0.0114257948 9707.6109
174 -154.1859550737 0.137E-03 0.3397423931 0.0114229274 9765.8136
175 -154.1859625065 0.136E-03 0.3397961641 0.0114241020 9784.0055
177 -154.1859610744 0.135E-03 0.3398150772 0.0114232462 9794.9826
179 -154.1859695803 0.135E-03 0.3398457669 0.0114253166 9815.6265
180 -154.1859912034 0.136E-03 0.3399545104 0.0114293480 9849.0302
181 -154.1859937679 0.135E-03 0.3399791359 0.0114297516 9926.6414
184 -154.1860159789 0.134E-03 0.3401380601 0.0114328936 9927.8810
185 -154.1860161347 0.133E-03 0.3401703158 0.0114320098 9951.5380
186 -154.1860236080 0.133E-03 0.3401880255 0.0114339320 10023.1935
188 -154.1860077703 0.132E-03 0.3400578949 0.0114321161 10044.7900
190 -154.1860189664 0.131E-03 0.3401657779 0.0114328991 10084.3600
193 -154.1860423648 0.131E-03 0.3403902483 0.0114349394 10117.6814
195 -154.1860447228 0.130E-03 0.3403913652 0.0114359190 10148.0469
196 -154.1860502020 0.129E-03 0.3404173470 0.0114370524 10154.3039
197 -154.1860512993 0.129E-03 0.3404405356 0.0114367678 10179.9202
198 -154.1860507448 0.128E-03 0.3404225297 0.0114370820 10213.6775
199 -154.1860559326 0.128E-03 0.3404677282 0.0114375693 10218.3875
202 -154.1861095245 0.126E-03 0.3408349530 0.0114453428 10236.7815
203 -154.1860985695 0.126E-03 0.3407758769 0.0114432233 10256.5078
205 -154.1861008667 0.127E-03 0.3407711842 0.0114441229 10299.7804
207 -154.1861130044 0.128E-03 0.3408421088 0.0114462592 10308.6226
208 -154.1861164403 0.128E-03 0.3408429879 0.0114475174 10338.1961
213 -154.1861608770 0.127E-03 0.3410648043 0.0114566238 10354.2649
214 -154.1861552459 0.127E-03 0.3410046918 0.0114564710 10413.4120
216 -154.1861588572 0.126E-03 0.3411140939 0.0114549554 10428.3715
217 -154.1861630116 0.125E-03 0.3411213461 0.0114560519 10443.8455
218 -154.1861634001 0.125E-03 0.3411112541 0.0114565238 10508.5157
221 -154.1861369025 0.124E-03 0.3409247207 0.0114525148 10518.2375
224 -154.1861447398 0.123E-03 0.3409712250 0.0114542753 10552.2185
226 -154.1861420852 0.123E-03 0.3409590414 0.0114537015 10569.3087
227 -154.1861441244 0.122E-03 0.3410153346 0.0114524964 10609.1412
228 -154.1861396702 0.121E-03 0.3410036717 0.0114513500 10645.4284
229 -154.1861388558 0.121E-03 0.3409729838 0.0114518088 10662.2046
231 -154.1861297040 0.120E-03 0.3409113327 0.0114503428 10723.3884
232 -154.1861255808 0.119E-03 0.3408874151 0.0114494658 10771.0778
239 -154.1861318115 0.117E-03 0.3409148904 0.0114509295 10779.6152
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.155277 GB ] [ VIRT MEM : 23.837234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72272.990454 s ] [ CPU TIME: 4988687.879490 s ] <<<<< ..
* Number of generators 16338969
.. >>>>> [ RES MEM : 17.155277 GB ] [ VIRT MEM : 23.837234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72273.025685 s ] [ CPU TIME: 4988687.914583 s ] <<<<< ..
* Number of selectors 16338969
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 17037073
* Number of fragmented tasks 22318
* Number of threads for PT2 72
* Memory (Gb) 10.35861563917249
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1272387186 0.719E-03 0.3407155526 0.0118735850 970.4925
4 -154.1277074047 0.681E-03 0.3420495216 0.0119999276 1205.1443
5 -154.1270137665 0.903E-03 0.3376412336 0.0118754985 1377.4235
6 -154.1280561401 0.129E-02 0.3442681293 0.0120430171 1569.8552
7 -154.1280139747 0.107E-02 0.3450333237 0.0120078339 1768.3366
8 -154.1279838506 0.923E-03 0.3448207845 0.0119973680 1879.2001
9 -154.1280785390 0.804E-03 0.3460705916 0.0119903444 2055.1942
10 -154.1278058410 0.769E-03 0.3448862513 0.0119262099 2209.8818
12 -154.1275429304 0.667E-03 0.3433112171 0.0118890000 2305.0835
13 -154.1275992237 0.615E-03 0.3434188962 0.0119078622 2361.4555
14 -154.1277668760 0.566E-03 0.3444246248 0.0119303333 2508.8224
15 -154.1278410695 0.532E-03 0.3452573039 0.0119284936 2661.8214
17 -154.1280189087 0.542E-03 0.3469456538 0.0119399087 2710.0567
18 -154.1279143596 0.522E-03 0.3468867257 0.0119090542 2911.8435
19 -154.1278569598 0.497E-03 0.3467392996 0.0118948234 2971.4786
20 -154.1279159171 0.475E-03 0.3470055128 0.0119037241 3183.1758
22 -154.1279116094 0.421E-03 0.3467929620 0.0119078953 3239.2515
23 -154.1279206019 0.403E-03 0.3468198064 0.0119110035 3253.9492
24 -154.1279844166 0.391E-03 0.3475686679 0.0119117499 3407.8535
25 -154.1279824034 0.374E-03 0.3473618802 0.0119177371 3505.3094
27 -154.1280588646 0.399E-03 0.3475753669 0.0119365536 3644.2315
28 -154.1279869559 0.392E-03 0.3471473140 0.0119224635 3749.6732
29 -154.1280786894 0.389E-03 0.3476623990 0.0119389715 3937.7154
30 -154.1280515512 0.377E-03 0.3475219632 0.0119332946 4007.9876
31 -154.1280222433 0.365E-03 0.3473635815 0.0119279802 4027.7182
32 -154.1282175104 0.389E-03 0.3488117122 0.0119580358 4164.3052
33 -154.1281352807 0.386E-03 0.3481448224 0.0119472130 4222.8925
34 -154.1282084079 0.381E-03 0.3487804788 0.0119561029 4341.4515
35 -154.1281958210 0.370E-03 0.3486720227 0.0119550830 4389.8735
36 -154.1281294871 0.366E-03 0.3481550517 0.0119484188 4418.8644
37 -154.1280945288 0.356E-03 0.3476921925 0.0119496083 4461.6575
39 -154.1281437968 0.342E-03 0.3478909485 0.0119606305 4541.6165
40 -154.1281145068 0.335E-03 0.3476649229 0.0119574753 4636.3975
41 -154.1281636962 0.330E-03 0.3478406520 0.0119690422 4733.6747
42 -154.1281090844 0.315E-03 0.3474205041 0.0119643123 4829.3373
43 -154.1280879011 0.308E-03 0.3472908529 0.0119604483 4960.5936
44 -154.1280702419 0.301E-03 0.3470836970 0.0119602890 4986.6065
45 -154.1280991822 0.296E-03 0.3472527980 0.0119653658 5049.0465
47 -154.1280020992 0.290E-03 0.3468474107 0.0119446552 5132.7084
48 -154.1280225915 0.285E-03 0.3469366845 0.0119487223 5210.0405
50 -154.1280754814 0.295E-03 0.3473606498 0.0119525504 5316.5755
51 -154.1281210202 0.293E-03 0.3475905011 0.0119616124 5380.9346
52 -154.1281832622 0.294E-03 0.3479784970 0.0119713837 5445.2548
54 -154.1281674127 0.280E-03 0.3478234748 0.0119746959 5461.4724
55 -154.1281953169 0.276E-03 0.3480022403 0.0119787587 5548.5555
56 -154.1282412075 0.275E-03 0.3482592349 0.0119872223 5559.7668
58 -154.1281976968 0.273E-03 0.3480393477 0.0119786364 5642.8115
60 -154.1281980520 0.263E-03 0.3480273359 0.0119785731 5711.4119
62 -154.1281263311 0.261E-03 0.3476432991 0.0119640649 5782.4266
63 -154.1281661506 0.260E-03 0.3478988350 0.0119710022 5824.0745
65 -154.1281245073 0.261E-03 0.3475418514 0.0119667568 5849.1915
67 -154.1280984598 0.254E-03 0.3473636825 0.0119634533 5870.2967
68 -154.1280206479 0.253E-03 0.3468049972 0.0119532613 5945.3225
69 -154.1280236299 0.250E-03 0.3469039660 0.0119521896 5975.0815
70 -154.1279822504 0.250E-03 0.3466207026 0.0119452306 6009.7500
71 -154.1279758578 0.246E-03 0.3466884069 0.0119409454 6101.4326
73 -154.1279825120 0.240E-03 0.3467655759 0.0119412004 6106.2496
74 -154.1279994193 0.238E-03 0.3468513915 0.0119444711 6206.1495
75 -154.1280543367 0.241E-03 0.3472634675 0.0119511233 6238.1995
76 -154.1279995368 0.244E-03 0.3469684509 0.0119403293 6262.0925
77 -154.1280312949 0.233E-03 0.3471901544 0.0119442026 6308.3314
78 -154.1280877408 0.237E-03 0.3474879850 0.0119551826 6359.5985
80 -154.1280782046 0.231E-03 0.3473464749 0.0119556301 6455.3405
82 -154.1281375203 0.233E-03 0.3476487804 0.0119676704 6505.6180
84 -154.1281736461 0.229E-03 0.3477651683 0.0119769158 6546.4485
85 -154.1281599097 0.226E-03 0.3476599370 0.0119760238 6558.0735
86 -154.1281999265 0.227E-03 0.3478515931 0.0119839418 6615.7314
87 -154.1282221900 0.226E-03 0.3480074428 0.0119869732 6669.8424
89 -154.1283454454 0.225E-03 0.3486774821 0.0120096878 6699.0190
91 -154.1283510414 0.221E-03 0.3486072738 0.0120142653 6830.9575
92 -154.1282997002 0.225E-03 0.3483432590 0.0120038073 6841.4083
93 -154.1282683778 0.225E-03 0.3482357630 0.0119961040 6861.6364
94 -154.1282518063 0.223E-03 0.3480866818 0.0119945565 6870.5046
95 -154.1282452732 0.221E-03 0.3481304370 0.0119911000 6911.6574
96 -154.1282465999 0.218E-03 0.3481822485 0.0119900178 6931.8790
97 -154.1282894626 0.220E-03 0.3484058657 0.0119988613 7025.5415
100 -154.1282068278 0.226E-03 0.3479571014 0.0119826018 7046.8295
103 -154.1282082951 0.222E-03 0.3479420658 0.0119831258 7128.0134
104 -154.1281993119 0.220E-03 0.3478287255 0.0119833138 7185.7705
105 -154.1282085871 0.218E-03 0.3479155737 0.0119841216 7219.9643
107 -154.1282423729 0.215E-03 0.3480993919 0.0119905316 7254.3824
108 -154.1282333778 0.213E-03 0.3480927967 0.0119875832 7262.1406
109 -154.1282779876 0.216E-03 0.3483646287 0.0119953216 7295.9985
111 -154.1282384744 0.212E-03 0.3480454111 0.0119905817 7351.3975
112 -154.1282245724 0.211E-03 0.3479842945 0.0119873450 7382.6765
113 -154.1282305980 0.209E-03 0.3480328989 0.0119885130 7390.2495
114 -154.1282290954 0.207E-03 0.3480622841 0.0119872638 7443.3006
115 -154.1282292520 0.205E-03 0.3480661443 0.0119869751 7456.3535
116 -154.1282277016 0.204E-03 0.3480811268 0.0119857871 7459.9372
117 -154.1282498643 0.203E-03 0.3483495420 0.0119870339 7489.3790
118 -154.1282256127 0.203E-03 0.3481270486 0.0119855739 7557.1595
119 -154.1282014959 0.203E-03 0.3479503822 0.0119823997 7560.8465
120 -154.1281973221 0.201E-03 0.3478671081 0.0119833236 7622.5119
122 -154.1282228980 0.200E-03 0.3480417242 0.0119867408 7658.2613
123 -154.1282423881 0.199E-03 0.3481603118 0.0119900801 7738.1805
124 -154.1282255049 0.197E-03 0.3480322759 0.0119878297 7752.9286
125 -154.1282413645 0.196E-03 0.3481576370 0.0119897746 7820.3002
126 -154.1282397572 0.194E-03 0.3480958995 0.0119911342 7862.0671
128 -154.1281920794 0.195E-03 0.3478542349 0.0119811017 7927.3174
129 -154.1281962940 0.193E-03 0.3478894098 0.0119813398 7934.4455
131 -154.1281827292 0.193E-03 0.3477960034 0.0119791750 7964.9984
133 -154.1281297766 0.190E-03 0.3474233446 0.0119723699 7969.9896
134 -154.1281148162 0.189E-03 0.3473018970 0.0119705339 8019.4306
135 -154.1281002739 0.188E-03 0.3471943601 0.0119683990 8098.0824
137 -154.1281224480 0.187E-03 0.3472413880 0.0119747595 8120.7363
138 -154.1281353921 0.186E-03 0.3473001117 0.0119778391 8140.0301
139 -154.1281261000 0.185E-03 0.3472038671 0.0119771119 8212.7226
140 -154.1281064811 0.184E-03 0.3470612857 0.0119740846 8215.0035
142 -154.1281383443 0.183E-03 0.3472234913 0.0119800516 8237.9434
143 -154.1281285113 0.182E-03 0.3471821088 0.0119779116 8305.3398
145 -154.1281425263 0.178E-03 0.3473362726 0.0119781291 8339.0578
146 -154.1281345965 0.177E-03 0.3472805416 0.0119769264 8364.0419
147 -154.1281554785 0.177E-03 0.3474110240 0.0119807050 8397.5580
148 -154.1281436422 0.177E-03 0.3473422838 0.0119783912 8434.8634
149 -154.1281506660 0.176E-03 0.3473652983 0.0119803184 8466.1075
151 -154.1282124387 0.179E-03 0.3476757266 0.0119927965 8512.4580
153 -154.1282088355 0.177E-03 0.3476061233 0.0119932580 8607.2991
155 -154.1282154683 0.178E-03 0.3476580468 0.0119943291 8620.4074
156 -154.1282386860 0.178E-03 0.3477900627 0.0119984120 8623.1281
157 -154.1282238051 0.178E-03 0.3476860288 0.0119962995 8658.9337
159 -154.1282409798 0.176E-03 0.3477938056 0.0119993656 8672.6081
160 -154.1282341549 0.175E-03 0.3477627423 0.0119978410 8706.9870
162 -154.1282446900 0.173E-03 0.3478387188 0.0119991974 8747.2421
163 -154.1282487317 0.172E-03 0.3478204381 0.0120009980 8752.8772
165 -154.1282310553 0.171E-03 0.3476877262 0.0119987244 8784.6306
167 -154.1282488492 0.170E-03 0.3477579751 0.0120027626 8819.0877
168 -154.1282334886 0.168E-03 0.3476483808 0.0120004309 8832.4597
169 -154.1282378253 0.167E-03 0.3476866591 0.0120006692 8869.6143
170 -154.1282428307 0.166E-03 0.3477103226 0.0120017193 8888.2177
171 -154.1282320927 0.165E-03 0.3476785572 0.0119990211 8931.5932
172 -154.1282460512 0.165E-03 0.3477375091 0.0120020518 8951.7292
173 -154.1282560911 0.164E-03 0.3478157684 0.0120034569 8979.4475
174 -154.1282844985 0.166E-03 0.3479989115 0.0120080600 8996.8485
175 -154.1282764888 0.165E-03 0.3479691919 0.0120061830 9002.8912
176 -154.1282814619 0.164E-03 0.3480013963 0.0120072141 9046.3307
177 -154.1282633964 0.164E-03 0.3479025282 0.0120036383 9076.4775
181 -154.1282120068 0.163E-03 0.3475736743 0.0119952183 9102.9399
182 -154.1282246226 0.162E-03 0.3476866603 0.0119961456 9134.9747
185 -154.1282472310 0.157E-03 0.3478960577 0.0119973932 9153.4191
186 -154.1282404557 0.157E-03 0.3478747564 0.0119956890 9160.6436
187 -154.1282321842 0.156E-03 0.3478395317 0.0119937500 9204.1005
190 -154.1282433414 0.154E-03 0.3478911550 0.0119960929 9230.1455
191 -154.1282342167 0.153E-03 0.3478480703 0.0119943193 9268.2806
192 -154.1282395992 0.153E-03 0.3479016834 0.0119947513 9274.4826
193 -154.1282269152 0.153E-03 0.3478156885 0.0119927746 9306.4465
194 -154.1282239095 0.150E-03 0.3477721996 0.0119933652 9324.6785
195 -154.1282280595 0.150E-03 0.3478161074 0.0119936367 9330.9235
196 -154.1282136251 0.150E-03 0.3477584886 0.0119903942 9341.4180
197 -154.1282150526 0.149E-03 0.3477556807 0.0119909142 9358.0806
198 -154.1282213730 0.148E-03 0.3478262266 0.0119911423 9379.4523
199 -154.1282216359 0.148E-03 0.3478482511 0.0119905760 9397.4653
201 -154.1282153258 0.147E-03 0.3478246106 0.0119890046 9410.5387
202 -154.1281877905 0.148E-03 0.3476474233 0.0119844329 9433.6737
203 -154.1281832460 0.148E-03 0.3475993612 0.0119841981 9440.6733
204 -154.1281796043 0.147E-03 0.3475721577 0.0119836497 9453.8516
205 -154.1281768976 0.146E-03 0.3475443761 0.0119833188 9475.2747
207 -154.1281896355 0.145E-03 0.3476493337 0.0119847215 9509.7709
208 -154.1281673990 0.146E-03 0.3475235017 0.0119806107 9518.8949
209 -154.1281912886 0.146E-03 0.3477062705 0.0119831606 9531.7902
210 -154.1281841266 0.145E-03 0.3476881091 0.0119812897 9579.9855
215 -154.1281761613 0.144E-03 0.3477000619 0.0119781056 9602.8112
216 -154.1281712814 0.143E-03 0.3476572563 0.0119773994 9655.2735
218 -154.1281899331 0.143E-03 0.3478112914 0.0119794668 9698.8189
220 -154.1281639986 0.143E-03 0.3476253376 0.0119756982 9714.6827
221 -154.1281454600 0.143E-03 0.3475130161 0.0119724767 9752.7815
224 -154.1281641494 0.144E-03 0.3476264081 0.0119753806 9773.3890
226 -154.1281589922 0.142E-03 0.3475901758 0.0119744665 9786.4034
227 -154.1281545002 0.142E-03 0.3475524587 0.0119738951 9819.7422
229 -154.1281452446 0.141E-03 0.3475106841 0.0119719864 9848.5660
230 -154.1281372392 0.141E-03 0.3474492837 0.0119709970 9872.6286
232 -154.1281260324 0.140E-03 0.3474009940 0.0119684061 9900.4623
234 -154.1281324696 0.139E-03 0.3474204255 0.0119699343 9944.4788
235 -154.1281390243 0.139E-03 0.3474469117 0.0119714892 9953.3740
236 -154.1281294688 0.139E-03 0.3473910486 0.0119697264 9972.2748
239 -154.1281271041 0.134E-03 0.3473953162 0.0119691119 9982.9000
240 -154.1281263824 0.134E-03 0.3474045292 0.0119687686 10000.7568
242 -154.1281083415 0.133E-03 0.3472887680 0.0119657983 10051.2777
244 -154.1281230744 0.133E-03 0.3473353702 0.0119695888 10062.2079
245 -154.1281199690 0.133E-03 0.3473264593 0.0119686246 10078.5814
248 -154.1281433791 0.133E-03 0.3474788051 0.0119723646 10154.2985
250 -154.1281320585 0.132E-03 0.3474028871 0.0119703452 10158.5460
252 -154.1281429795 0.132E-03 0.3474416685 0.0119726286 10161.6136
253 -154.1281698402 0.130E-03 0.3476429234 0.0119760086 10203.5771
255 -154.1281702815 0.129E-03 0.3476506316 0.0119759442 10221.7574
258 -154.1281611290 0.128E-03 0.3476130163 0.0119739828 10256.7245
259 -154.1281593309 0.128E-03 0.3476021760 0.0119736467 10277.9144
260 -154.1281537471 0.128E-03 0.3475647380 0.0119727542 10300.0906
261 -154.1281561113 0.127E-03 0.3475494582 0.0119739098 10321.5319
262 -154.1281564669 0.127E-03 0.3475376044 0.0119744686 10333.9367
263 -154.1281664782 0.127E-03 0.3475850387 0.0119764253 10346.6034
264 -154.1281650138 0.126E-03 0.3476050017 0.0119755551 10372.9925
265 -154.1281619991 0.126E-03 0.3475844533 0.0119751163 10393.6729
266 -154.1281680513 0.126E-03 0.3476591461 0.0119753517 10406.1542
267 -154.1281555691 0.126E-03 0.3475769172 0.0119732285 10415.0839
268 -154.1281560845 0.126E-03 0.3475966789 0.0119727616 10420.8431
269 -154.1281496563 0.126E-03 0.3475695175 0.0119714789 10425.8930
270 -154.1281346121 0.126E-03 0.3474597653 0.0119693705 10435.7997
271 -154.1281455732 0.126E-03 0.3475124563 0.0119716144 10471.2401
272 -154.1281325481 0.126E-03 0.3474471438 0.0119690348 10495.1278
275 -154.1281143360 0.126E-03 0.3473547349 0.0119654290 10511.1075
276 -154.1281103147 0.125E-03 0.3473235233 0.0119649816 10528.1100
277 -154.1281044287 0.125E-03 0.3472922515 0.0119639625 10552.5451
278 -154.1281060980 0.125E-03 0.3473124159 0.0119640946 10574.0404
279 -154.1281020111 0.124E-03 0.3472928159 0.0119632024 10608.6015
282 -154.1280796548 0.124E-03 0.3471318554 0.0119600751 10615.9210
283 -154.1280791945 0.122E-03 0.3471460552 0.0119593220 10661.8375
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.032196 GB ] [ VIRT MEM : 23.776428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82995.585638 s ] [ CPU TIME: 5739761.897060 s ] <<<<< ..
* Number of generators 9901015
.. >>>>> [ RES MEM : 17.032196 GB ] [ VIRT MEM : 23.776428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82995.606639 s ] [ CPU TIME: 5739761.917962 s ] <<<<< ..
* Number of selectors 9901015
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 10418726
* Number of fragmented tasks 16372
* Number of threads for PT2 72
* Memory (Gb) 9.896458458341659
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1081933350 0.183E-02 0.3655753117 0.0130772254 600.8405
4 -154.1082288477 0.125E-02 0.3675355903 0.0130452813 711.2186
5 -154.1080842130 0.966E-03 0.3664630249 0.0130061320 850.9945
6 -154.1082761059 0.831E-03 0.3666764225 0.0130722782 967.1274
7 -154.1087806754 0.909E-03 0.3693100927 0.0131681191 1072.2702
8 -154.1087172450 0.785E-03 0.3683428666 0.0131866244 1181.6126
9 -154.1085833340 0.698E-03 0.3674487015 0.0131653752 1283.8785
10 -154.1088775863 0.689E-03 0.3695281814 0.0132137151 1314.8036
11 -154.1090594037 0.657E-03 0.3712953523 0.0132242298 1328.6373
12 -154.1090524570 0.598E-03 0.3715583388 0.0132113264 1434.5585
13 -154.1092528537 0.586E-03 0.3729944051 0.0132361471 1478.0683
14 -154.1091228700 0.573E-03 0.3717251851 0.0132272710 1549.5964
15 -154.1092840446 0.557E-03 0.3727940163 0.0132512991 1634.5185
17 -154.1090843538 0.522E-03 0.3712577021 0.0132247696 1700.0971
18 -154.1089859909 0.502E-03 0.3710485345 0.0131933820 1712.3256
19 -154.1089471045 0.476E-03 0.3709139745 0.0131875517 1827.9055
20 -154.1089818048 0.455E-03 0.3711714663 0.0131896719 1905.7854
22 -154.1089072957 0.419E-03 0.3712331849 0.0131573524 1925.2394
23 -154.1088492295 0.405E-03 0.3707650763 0.0131516866 2010.8586
24 -154.1089521846 0.401E-03 0.3712391676 0.0131734646 2018.5158
25 -154.1089013938 0.388E-03 0.3711372339 0.0131574146 2063.0235
26 -154.1087716054 0.396E-03 0.3700789717 0.0131442910 2078.0245
27 -154.1087357760 0.382E-03 0.3698410321 0.0131413063 2156.0774
28 -154.1086587738 0.376E-03 0.3693055155 0.0131292245 2228.2145
29 -154.1087119808 0.367E-03 0.3694565289 0.0131423590 2344.7914
30 -154.1088463199 0.379E-03 0.3704687334 0.0131625201 2419.5971
32 -154.1089074554 0.385E-03 0.3703384427 0.0131897869 2489.3988
33 -154.1088835110 0.374E-03 0.3700417481 0.0131890680 2530.6966
34 -154.1088678300 0.351E-03 0.3698966905 0.0131838511 2587.4431
35 -154.1087291822 0.369E-03 0.3688208490 0.0131680234 2602.3915
36 -154.1087015686 0.359E-03 0.3686531542 0.0131632730 2640.5619
37 -154.1086730920 0.350E-03 0.3686327239 0.0131527447 2649.6145
38 -154.1087013698 0.342E-03 0.3688390732 0.0131570574 2678.8155
39 -154.1086846067 0.333E-03 0.3687067332 0.0131541017 2712.1647
40 -154.1086423683 0.327E-03 0.3683022960 0.0131511567 2740.2645
41 -154.1086945571 0.323E-03 0.3687213691 0.0131581066 2776.6209
42 -154.1087232437 0.317E-03 0.3689815623 0.0131615542 2846.8365
43 -154.1086768692 0.307E-03 0.3685856857 0.0131559895 2895.6715
44 -154.1086756015 0.300E-03 0.3685778127 0.0131556510 2923.3975
45 -154.1087009980 0.294E-03 0.3687508910 0.0131597649 2942.7375
46 -154.1086122869 0.301E-03 0.3681302289 0.0131468909 2956.9854
47 -154.1086053662 0.293E-03 0.3681529891 0.0131439202 3005.9786
48 -154.1085777765 0.288E-03 0.3679669215 0.0131391921 3023.7365
49 -154.1085756147 0.282E-03 0.3679750020 0.0131378699 3065.9850
50 -154.1085906898 0.277E-03 0.3682106492 0.0131352949 3130.6765
52 -154.1086173726 0.269E-03 0.3683225780 0.0131440296 3172.3151
54 -154.1085873581 0.260E-03 0.3680097050 0.0131423260 3181.6916
55 -154.1085636150 0.256E-03 0.3679316758 0.0131370137 3224.6869
56 -154.1085161189 0.256E-03 0.3675474632 0.0131315517 3230.1926
58 -154.1085858017 0.256E-03 0.3680394917 0.0131418786 3260.9075
60 -154.1086887733 0.271E-03 0.3686241606 0.0131608419 3281.3419
61 -154.1086986214 0.267E-03 0.3687736976 0.0131596280 3283.9888
62 -154.1087437152 0.266E-03 0.3689755645 0.0131691226 3291.4016
63 -154.1087629944 0.262E-03 0.3690531200 0.0131734373 3334.5965
65 -154.1086884504 0.258E-03 0.3684909409 0.0131644138 3358.0020
67 -154.1086576909 0.252E-03 0.3681917265 0.0131622444 3396.0989
69 -154.1086799092 0.245E-03 0.3683345741 0.0131659319 3440.8835
71 -154.1086637728 0.241E-03 0.3682310839 0.0131624138 3459.1337
73 -154.1087478645 0.231E-03 0.3688520961 0.0131730022 3516.5430
74 -154.1087242241 0.229E-03 0.3687087287 0.0131687166 3547.1644
75 -154.1087539203 0.228E-03 0.3690134451 0.0131700214 3578.1667
76 -154.1087555683 0.225E-03 0.3691084980 0.0131681537 3584.7041
78 -154.1087797125 0.220E-03 0.3692437729 0.0131727851 3619.1014
80 -154.1088000255 0.225E-03 0.3693501024 0.0131769664 3641.9317
82 -154.1087686794 0.219E-03 0.3691873230 0.0131696587 3708.5336
84 -154.1087907214 0.215E-03 0.3693405873 0.0131725314 3711.0324
86 -154.1087690147 0.211E-03 0.3691737251 0.0131701703 3742.7444
87 -154.1087899874 0.210E-03 0.3692965176 0.0131739599 3758.1195
89 -154.1087912375 0.205E-03 0.3692135192 0.0131761907 3791.8244
90 -154.1087910474 0.203E-03 0.3692103337 0.0131759906 3804.2503
92 -154.1088383430 0.192E-03 0.3692313077 0.0131933620 3861.6695
95 -154.1088417819 0.187E-03 0.3691784321 0.0131952503 3873.4994
97 -154.1088763507 0.184E-03 0.3695138235 0.0131978721 3917.4854
101 -154.1088862587 0.179E-03 0.3696600719 0.0131965090 3930.0815
103 -154.1088993577 0.194E-03 0.3696976836 0.0132007527 3988.6964
105 -154.1089044736 0.192E-03 0.3697301613 0.0132015898 4025.2382
110 -154.1088936296 0.185E-03 0.3697182441 0.0131995305 4048.7966
111 -154.1088710466 0.185E-03 0.3695858730 0.0131954061 4054.1182
112 -154.1088481269 0.185E-03 0.3694586067 0.0131913665 4066.2175
113 -154.1088343087 0.184E-03 0.3693494382 0.0131896029 4084.0585
114 -154.1088341551 0.182E-03 0.3693362716 0.0131903544 4092.1315
115 -154.1088293514 0.181E-03 0.3693166947 0.0131888968 4124.9639
118 -154.1088183767 0.176E-03 0.3693254377 0.0131858208 4150.7015
120 -154.1087928801 0.175E-03 0.3691265194 0.0131823020 4156.0987
121 -154.1087725353 0.168E-03 0.3689698722 0.0131801593 4194.5955
123 -154.1087608291 0.166E-03 0.3688347880 0.0131797977 4202.4660
124 -154.1087616955 0.165E-03 0.3687332658 0.0131831722 4209.3680
126 -154.1087487285 0.163E-03 0.3686095673 0.0131823653 4271.6057
131 -154.1087474703 0.158E-03 0.3684958087 0.0131855018 4295.4725
135 -154.1086900766 0.153E-03 0.3681646187 0.0131747390 4313.5146
137 -154.1086886648 0.151E-03 0.3681403931 0.0131751485 4325.0599
138 -154.1086861235 0.150E-03 0.3681285247 0.0131744344 4336.6624
139 -154.1086878597 0.149E-03 0.3681628724 0.0131745194 4375.8641
143 -154.1087045087 0.148E-03 0.3682941596 0.0131756235 4380.7186
144 -154.1086998227 0.147E-03 0.3682619204 0.0131748876 4400.0945
145 -154.1087005387 0.146E-03 0.3682619830 0.0131750813 4411.1725
146 -154.1086929381 0.145E-03 0.3681825213 0.0131745835 4434.5804
149 -154.1087143726 0.144E-03 0.3683098356 0.0131782792 4459.3084
150 -154.1087070211 0.143E-03 0.3682842810 0.0131766416 4467.4323
152 -154.1087245414 0.142E-03 0.3684856839 0.0131766745 4471.4158
153 -154.1087383594 0.142E-03 0.3685102038 0.0131826897 4482.0829
154 -154.1087344463 0.141E-03 0.3684756973 0.0131819895 4507.7046
156 -154.1087444226 0.139E-03 0.3685644558 0.0131828452 4516.5652
157 -154.1087422536 0.138E-03 0.3685248737 0.0131831724 4543.6946
158 -154.1087532029 0.138E-03 0.3685651129 0.0131857680 4559.6915
160 -154.1087553008 0.137E-03 0.3685899996 0.0131860434 4577.7185
161 -154.1087542404 0.136E-03 0.3685929190 0.0131856825 4592.6044
162 -154.1087504260 0.135E-03 0.3685378000 0.0131859765 4594.2957
163 -154.1087480788 0.134E-03 0.3685034501 0.0131865140 4623.4535
164 -154.1087592529 0.133E-03 0.3685694567 0.0131882343 4654.0138
172 -154.1087073795 0.130E-03 0.3683016492 0.0131783590 4663.2271
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 0.9743870 1.131640 0.9069015
# Total weight 0.9743870 1.292590 0.9597224
.. >>>>> [ RES MEM : 15.962147 GB ] [ VIRT MEM : 23.058586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87698.678360 s ] [ CPU TIME: 6071358.856855 s ] <<<<< ..
* Number of generators 18591212
.. >>>>> [ RES MEM : 15.962147 GB ] [ VIRT MEM : 23.058586 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87698.719254 s ] [ CPU TIME: 6071358.897597 s ] <<<<< ..
* Number of selectors 18591212
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7754000 0.9301396 1.386520
# Total weight 0.7754000 1.062431 1.467275
Summary at N_det = 18937452
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.12604465 -154.06618077 -154.04171722
# Excit. (au) 0.00000000 0.05986388 0.08432743
# Excit. (eV) 0.00000000 1.62897987 2.29466722
# PT2 -0.06009003 0.00011630 -0.06188253 0.00012045 -0.06698488 0.00012917
# rPT2 -0.05940967 0.00011498 -0.06115142 0.00011903 -0.06611366 0.00012749
#
# E+PT2 -154.18613468 0.00011630 -154.12806330 0.00012045 -154.10870210 0.00012917
# E+rPT2 -154.18545432 0.00011498 -154.12733219 0.00011903 -154.10783087 0.00012749
# Excit. (au) 0.00000000 0.00016447 0.05807138 0.00016744 0.07743258 0.00017381
# Excit. (eV) 0.00000000 0.00447558 1.58020348 0.00455620 2.10704876 0.00472967
# ============ ============================= ============================= =============================
N_det = 18937452
N_states = 3
N_sop = 728165
* State 1
< S^2 > = 5.383798494332426E-012
E = -154.126044650102
Variance = 0.340905346133135
PT norm = 0.107014242170054
PT2 = -6.009003202557342E-002
rPT2 = -5.940966963562432E-002
E+PT2 = -154.186134682128 +/- 1.163011254330802E-004
E+rPT2 = -154.185454319738 +/- 1.149843194839712E-004
* State 2
< S^2 > = 2.026541568805840E-011
E = -154.066180766885
Variance = 0.347084140910415
PT norm = 0.109342393652278
PT2 = -6.188253054248722E-002
rPT2 = -6.115141891242847E-002
E+PT2 = -154.128063297427 +/- 1.204544092449658E-004
E+rPT2 = -154.127332185797 +/- 1.190312997063152E-004
* State 3
< S^2 > = 8.539740809276752E-010
E = -154.041717217348
Variance = 0.368258383147136
PT norm = 0.114794003326072
PT2 = -6.698488080368625E-002
rPT2 = -6.611365729495779E-002
E+PT2 = -154.108702098152 +/- 1.291690826996487E-004
E+rPT2 = -154.107830874643 +/- 1.274890746127696E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.986388321773006E-002 1.62897987072659
Delta E = 8.432743275429289E-002 2.29466722042029
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.807138470081626E-002 1.58020348260390
Delta E = 7.743258397618005E-002 2.10704875553723
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.812213394091259E-002 1.58158444030540
Delta E = 7.762344509495733E-002 2.11224235314368
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.056177318764
Vee = 149.333254200848
Vecp = 0.000000000000000E+000
T = 154.147058860769
State 2
---------
Vnn = 99.4498196070447
Ven = -556.736911267666
Vee = 149.141090747948
Vecp = 0.000000000000000E+000
T = 154.079820145789
State 3
---------
Vnn = 99.4498196070447
Ven = -556.537427987585
Vee = 149.070833081933
Vecp = 0.000000000000000E+000
T = 153.975058081259
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0653 -154.20304208
-0.0711 -154.20422380
-0.0781 -154.20682382
-0.0854 -154.21123534
-0.0978 -154.21206339
-0.1131 -154.20846346
-0.2154 -154.19642637
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0663 -154.14571205 0.05733003 1.56003013
-0.0714 -154.14615181 0.05807199 1.58021994
-0.0796 -154.14889010 0.05793371 1.57645719
-0.0897 -154.15232143 0.05891391 1.60312973
-0.1046 -154.15188416 0.06017923 1.63756092
-0.1172 -154.15004242 0.05842104 1.58971806
-0.1869 -154.14933202 0.04709435 1.28150294
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0683 -154.13853244 0.06450964 1.75539730
-0.0706 -154.12752263 0.07670117 2.08714602
-0.0738 -154.13007154 0.07675228 2.08853664
-0.0791 -154.13209489 0.07914045 2.15352204
-0.0984 -154.12739278 0.08467061 2.30400557
-0.1682 -154.12071585 0.08774760 2.38773488
-0.2184 -154.11403927 0.08238709 2.24186787
=========== =================== =================== ===================
Wall time: 24:22:42
Reference in New Issue View Git Blame Copy Permalink