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CBD/CBD_CIPSI/D4h/AVDZ/2singlet/CBD_D4h.fci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 13/02/2021 13:33:55
===============
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://172.28.0.139:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.015793 s ] [ CPU TIME: 2.329458 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017802 s ] [ CPU TIME: 2.445136 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032384 s ] [ CPU TIME: 3.275198 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074119 s ] [ CPU TIME: 5.639727 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127562 s ] [ CPU TIME: 8.883041 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131358 s ] [ CPU TIME: 9.127880 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135403 s ] [ CPU TIME: 9.374359 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138621 s ] [ CPU TIME: 9.568000 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141781 s ] [ CPU TIME: 9.770272 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142762 s ] [ CPU TIME: 9.833922 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021343 GB ] [ VIRT MEM : 5.059105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.267358 s ] [ CPU TIME: 13.540965 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021503 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.269866 s ] [ CPU TIME: 13.586049 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021519 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.276841 s ] [ CPU TIME: 14.029435 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.279163 s ] [ CPU TIME: 14.179421 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 : 96.1747420000000 s
wall time : 1.71147704124451 s ( x 56.1940006686074 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.073532 GB ] [ VIRT MEM : 5.166687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.887110 s ] [ CPU TIME: 106.576997 s ] <<<<< ..
Buffers : 17.57608 MB / core
46.42857 % in 2.90836691856384 s 54.2815132141113 MB
Molecular integrals provided:
Size of MO map 54.1701240539551 MB
Number of MO integrals: 2821517
cpu time : 238.201171000000 s
wall time : 3.48663306236267 s ( x 68.3183939174219 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.530411 GB ] [ VIRT MEM : 5.703545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.365099 s ] [ CPU TIME: 345.930583 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.530411 GB ] [ VIRT MEM : 5.703545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.381205 s ] [ CPU TIME: 347.071327 s ] <<<<< ..
* Number of determinants 1321
* Dimension of the psi arrays 100000
Read psi_coef 1321 3
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.532810 GB ] [ VIRT MEM : 5.705784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.439474 s ] [ CPU TIME: 350.963295 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.532810 GB ] [ VIRT MEM : 5.705784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.440080 s ] [ CPU TIME: 351.006815 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.532009 GB ] [ VIRT MEM : 5.704945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.580665 s ] [ CPU TIME: 360.592231 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.532085 GB ] [ VIRT MEM : 5.704945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.600585 s ] [ CPU TIME: 361.962756 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.532085 GB ] [ VIRT MEM : 5.704945 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.601255 s ] [ CPU TIME: 362.010487 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.532562 GB ] [ VIRT MEM : 5.707932 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.602531 s ] [ CPU TIME: 362.101015 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.572544 GB ] [ VIRT MEM : 5.754898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.608107 s ] [ CPU TIME: 362.474734 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.572544 GB ] [ VIRT MEM : 5.754898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.608726 s ] [ CPU TIME: 362.518369 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.572544 GB ] [ VIRT MEM : 5.754898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.610186 s ] [ CPU TIME: 362.619791 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.572544 GB ] [ VIRT MEM : 5.754898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.610869 s ] [ CPU TIME: 362.667502 s ] <<<<< ..
* Number of unique alpha determinants 661
* Number of unique beta determinants 661
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.574238 GB ] [ VIRT MEM : 5.764622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.660377 s ] [ CPU TIME: 366.100045 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.574238 GB ] [ VIRT MEM : 5.764622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.661654 s ] [ CPU TIME: 366.189552 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.576462 GB ] [ VIRT MEM : 5.830841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.684775 s ] [ CPU TIME: 366.961147 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.576462 GB ] [ VIRT MEM : 5.830841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.685461 s ] [ CPU TIME: 367.011021 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.576691 GB ] [ VIRT MEM : 5.830841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.698470 s ] [ CPU TIME: 367.931946 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.576691 GB ] [ VIRT MEM : 5.830841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.700025 s ] [ CPU TIME: 368.041832 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.140298 s ] [ CPU TIME: 399.404828 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.140931 s ] [ CPU TIME: 399.450848 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.141941 s ] [ CPU TIME: 399.522581 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.142908 s ] [ CPU TIME: 399.591387 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.143182 s ] [ CPU TIME: 399.611604 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.945351 GB ] [ VIRT MEM : 7.713493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.143846 s ] [ CPU TIME: 399.658526 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.952442 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.153414 s ] [ CPU TIME: 400.342974 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.952442 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.154047 s ] [ CPU TIME: 400.388443 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.154966 s ] [ CPU TIME: 400.446428 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.156052 s ] [ CPU TIME: 400.523771 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.157601 s ] [ CPU TIME: 400.633476 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.158288 s ] [ CPU TIME: 400.682740 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.159235 s ] [ CPU TIME: 400.750236 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.159841 s ] [ CPU TIME: 400.793434 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.952896 GB ] [ VIRT MEM : 7.722633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.160120 s ] [ CPU TIME: 400.814019 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 0.360E-21 -153.5817161341 0.000000 0.375E-21 -153.4408712227 0.000000 0.557E-10
2 -153.5993895135 0.000000 0.905E-21 -153.5817161341 0.000000 0.370E-22 -153.4408712227 0.000000 0.416E-08
3 -153.5993895135 0.000000 0.351E-21 -153.5817161341 0.000000 0.385E-20 -153.4408712227 0.000000 0.115E-07
4 -153.5993895135 0.000000 0.261E-21 -153.5817161341 0.000000 0.242E-20 -153.4408712227 0.000000 0.684E-09
5 -153.5993895135 0.000000 0.524E-20 -153.5817161341 0.000000 0.271E-21 -153.4408712227 0.000000 0.192E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 0.956249 GB ] [ VIRT MEM : 7.730972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.287273 s ] [ CPU TIME: 409.906688 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.956249 GB ] [ VIRT MEM : 7.730972 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.288389 s ] [ CPU TIME: 409.986101 s ] <<<<< ..
* Energy of state 1 -153.5993895134910
* S^2 of state 1 0.4702416218873936E-28
* Energy of state 2 -153.5817161341438
* S^2 of state 2 0.1760884323038697E-23
* Energy of state 3 -153.4408712227270
* S^2 of state 3 0.1111945655309084E-11
* Saved determinants 1321
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.388358 s ] [ CPU TIME: 415.842001 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000 1.000000
# Total weight 1.000000 2.123271 2.146361
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731251 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.389364 s ] [ CPU TIME: 415.913396 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.391124 s ] [ CPU TIME: 416.038094 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.391863 s ] [ CPU TIME: 416.089902 s ] <<<<< ..
* Number of generators 461
.. >>>>> [ RES MEM : 0.956470 GB ] [ VIRT MEM : 7.731266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.392176 s ] [ CPU TIME: 416.112315 s ] <<<<< ..
* Number of selectors 461
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.5993895134910
* PT2 Energy denominator -153.5817161341438
* PT2 Energy denominator -153.4408712227270
.. >>>>> [ RES MEM : 0.962505 GB ] [ VIRT MEM : 7.743958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.404656 s ] [ CPU TIME: 416.992549 s ] <<<<< ..
* Number of generators 44
.. >>>>> [ RES MEM : 0.962505 GB ] [ VIRT MEM : 7.743958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.404942 s ] [ CPU TIME: 417.013082 s ] <<<<< ..
* Number of selectors 44
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 44
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2502714052796364E-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 : 0.966431 GB ] [ VIRT MEM : 7.751289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.436876 s ] [ CPU TIME: 418.687283 s ] <<<<< ..
43 -154.2677481160 0.00 1.5921994802 0.6647635828 0.7348
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 0.973553 GB ] [ VIRT MEM : 7.755199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.167849 s ] [ CPU TIME: 470.243857 s ] <<<<< ..
* Number of generators 333
.. >>>>> [ RES MEM : 0.973553 GB ] [ VIRT MEM : 7.755199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.168131 s ] [ CPU TIME: 470.264741 s ] <<<<< ..
* Number of selectors 333
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 333
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2504788678139448E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
332 -154.1772887045 0.00 1.5575530873 0.2831071337 0.9413
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 0.980343 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.136277 s ] [ CPU TIME: 536.350833 s ] <<<<< ..
* Number of generators 140
.. >>>>> [ RES MEM : 0.980343 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.136565 s ] [ CPU TIME: 536.372328 s ] <<<<< ..
* Number of selectors 140
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 140
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2503403201699257E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
139 -154.0536313542 0.00 1.5212245859 0.3542223350 0.5205
========== ================= =========== =============== =============== =================
n_d = 2288
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000 1.000000
# Total weight 1.000000 2.123271 2.146361
.. >>>>> [ RES MEM : 0.981190 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.681685 s ] [ CPU TIME: 573.883762 s ] <<<<< ..
* Number of generators 461
.. >>>>> [ RES MEM : 0.981190 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.681945 s ] [ CPU TIME: 573.903182 s ] <<<<< ..
* Number of selectors 461
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7081976 1.253196 1.126747
# Total weight 0.7081976 2.660874 2.418407
* Correlation ratio 0.1549385952196710E-08
Summary at N_det = 1321
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.59938951 -153.58171613 -153.44087122
# Excit. (au) 0.00000000 0.01767338 0.15851829
# Excit. (eV) 0.00000000 0.48091734 4.31350408
# PT2 -0.66835860 0.00000000 -0.59557257 0.00000000 -0.61276013 0.00000000
# rPT2 -0.40147358 0.00000000 -0.46416434 0.00000000 -0.45248119 0.00000000
#
# E+PT2 -154.26774812 0.00000000 -154.17728870 0.00000000 -154.05363135 0.00000000
# E+rPT2 -154.00086310 0.00000000 -154.04588047 0.00000000 -153.89335241 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.09045941 0.00000000 0.21411676 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.46152693 0.00000000 5.82641613 0.00000000
# ============ ============================= ============================= =============================
N_det = 1321
N_states = 3
N_sop = 661
* State 1
< S^2 > = 4.702416218873936E-029
E = -153.599389513491
Variance = 1.59219948016359
PT norm = 0.815330351921993
PT2 = -0.668358602517786
rPT2 = -0.401473584259703
E+PT2 = -154.267748116009 +/- 0.000000000000000E+000
E+rPT2 = -154.000863097751 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.760884323038697E-024
E = -153.581716134144
Variance = 1.55755308727969
PT norm = 0.532078127452684
PT2 = -0.595572570368130
rPT2 = -0.464164335712506
E+PT2 = -154.177288704512 +/- 0.000000000000000E+000
E+rPT2 = -154.045880469856 +/- 0.000000000000000E+000
* State 3
< S^2 > = 1.111945655309084E-012
E = -153.440871222727
Variance = 1.52122458592583
PT norm = 0.595165804611277
PT2 = -0.612760131478320
rPT2 = -0.452481188392162
E+PT2 = -154.053631354205 +/- 0.000000000000000E+000
E+rPT2 = -153.893352411119 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.767337934720103E-002 0.480917335408988
Delta E = 0.158518290764022 4.31350408488198
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 9.045941149685677E-002 2.46152692618027
Delta E = 0.214116761803488 5.82641613298717
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -4.501737210560464E-002 -1.22498556811496
Delta E = 0.107510686631542 2.92551593711027
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.981190 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.685582 s ] [ CPU TIME: 574.163837 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 = -556.207021961797
Vee = 149.654680942844
Vecp = 0.000000000000000E+000
T = 153.503131898417
State 2
---------
Vnn = 99.4498196070447
Ven = -556.048788838158
Vee = 149.543762017737
Vecp = 0.000000000000000E+000
T = 153.473491079233
State 3
---------
Vnn = 99.4498196070447
Ven = -550.867758854543
Vee = 145.283957617015
Vecp = 0.000000000000000E+000
T = 152.693110407756
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.981312 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.705329 s ] [ CPU TIME: 575.562648 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.981312 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.708559 s ] [ CPU TIME: 575.779445 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.981312 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.711362 s ] [ CPU TIME: 575.972999 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 0.981312 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.727173 s ] [ CPU TIME: 577.059730 s ] <<<<< ..
* Number of unique alpha determinants 1102
* Number of unique beta determinants 1102
.. >>>>> [ RES MEM : 0.982456 GB ] [ VIRT MEM : 7.759853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.759017 s ] [ CPU TIME: 579.283467 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 -153.5993900339 0.000000 0.726E+00 -153.5817174302 0.000001 0.702E-01 -153.4408715574 0.000000 0.149E+00
2 -153.7018405782 0.000218 0.651E-01 -153.6631172747 0.000011 0.607E-02 -153.5468657367 0.000246 0.229E-01
3 -153.7203445502 0.000235 0.132E-02 -153.6647327419 0.000001 0.149E-03 -153.5956807889 0.000166 0.161E+00
4 -153.7213746175 0.000059 0.350E-04 -153.6648161696 0.000000 0.630E-05 -153.6364019510 0.000255 0.613E-02
5 -153.7214107459 0.000013 0.234E-05 -153.6648196239 0.000000 0.181E-06 -153.6415914885 0.000146 0.721E-03
6 -153.7214125467 0.000002 0.300E-06 -153.6648197374 0.000000 0.941E-08 -153.6419549549 0.000025 0.275E-04
7 -153.7214128269 0.000000 0.160E-07 -153.6648197407 0.000000 0.572E-09 -153.6419677661 0.000001 0.161E-05
8 -153.7214128431 0.000000 0.351E-09 -153.6648197408 0.000000 0.443E-10 -153.6419684312 0.000000 0.905E-07
9 -153.7214128434 0.000000 0.117E-10 -153.6648197408 0.000000 0.169E-11 -153.6419684574 0.000000 0.261E-08
10 -153.7214128434 0.000000 0.298E-12 -153.6648197409 0.000000 0.716E-13 -153.6419684592 0.000000 0.226E-09
11 -153.7214128434 0.000000 0.746E-14 -153.6648197409 0.000000 0.150E-13 -153.6419684594 0.000000 0.491E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 0.988728 GB ] [ VIRT MEM : 7.761497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.335947 s ] [ CPU TIME: 620.128525 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.988728 GB ] [ VIRT MEM : 7.761497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.336291 s ] [ CPU TIME: 620.153622 s ] <<<<< ..
* Energy of state 1 -153.7214128434339
* S^2 of state 1 0.4301887039953213E-10
* Energy of state 2 -153.6648197408511
* S^2 of state 2 0.1906292042998458E-11
* Energy of state 3 -153.6419684593717
* S^2 of state 3 0.4491984316928790E-09
* Saved determinants 3613
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7081976 1.253196 1.126747
# Total weight 0.7081976 2.074831 1.304761
.. >>>>> [ RES MEM : 0.988819 GB ] [ VIRT MEM : 7.761501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.647478 s ] [ CPU TIME: 638.633607 s ] <<<<< ..
* Number of generators 1625
.. >>>>> [ RES MEM : 0.988819 GB ] [ VIRT MEM : 7.761501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.647827 s ] [ CPU TIME: 638.658789 s ] <<<<< ..
* Number of selectors 1625
* Number of comb teeth 29
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7214128434339
* PT2 Energy denominator -153.6648197408511
* PT2 Energy denominator -153.6419684593717
.. >>>>> [ RES MEM : 0.988819 GB ] [ VIRT MEM : 7.761501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.663517 s ] [ CPU TIME: 639.765236 s ] <<<<< ..
* Number of generators 1177
.. >>>>> [ RES MEM : 0.988819 GB ] [ VIRT MEM : 7.761501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.663813 s ] [ CPU TIME: 639.786463 s ] <<<<< ..
* Number of selectors 1177
* Number of comb teeth 22
* pt2_n_tasks_max 1
* Number of tasks 1177
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5058673318475485E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1915980368 0.574E-04 1.4104709203 0.1859362564 4.1451
882 -154.1914569739 0.00 1.4102643006 0.1858775935 4.2841
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.043053 GB ] [ VIRT MEM : 7.804379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.987275 s ] [ CPU TIME: 940.293608 s ] <<<<< ..
* Number of generators 1493
.. >>>>> [ RES MEM : 1.043053 GB ] [ VIRT MEM : 7.804379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.987560 s ] [ CPU TIME: 940.314765 s ] <<<<< ..
* Number of selectors 1493
* Number of comb teeth 35
* pt2_n_tasks_max 1
* Number of tasks 1493
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5060980509966612E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1247234779 0.383E-03 1.3697480882 0.1835276017 1.3406
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.043144 GB ] [ VIRT MEM : 7.804394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.664264 s ] [ CPU TIME: 1056.265536 s ] <<<<< ..
* Number of generators 1300
.. >>>>> [ RES MEM : 1.043144 GB ] [ VIRT MEM : 7.804394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.664549 s ] [ CPU TIME: 1056.286561 s ] <<<<< ..
* Number of selectors 1300
* Number of comb teeth 9
* pt2_n_tasks_max 1
* Number of tasks 1300
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5059517547488213E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1555445004 0.287E-03 1.4778155253 0.2171074201 4.5615
1093 -154.1556255657 0.00 1.4779865328 0.2171391513 4.7258
========== ================= =========== =============== =============== =================
n_d = 6257
Using pt2-matching weight in selection
# PT2 weight 0.7081976 1.253196 1.126747
# Total weight 0.7081976 2.074831 1.304761
.. >>>>> [ RES MEM : 1.043404 GB ] [ VIRT MEM : 7.804394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.430973 s ] [ CPU TIME: 1387.146580 s ] <<<<< ..
* Number of generators 1625
.. >>>>> [ RES MEM : 1.043404 GB ] [ VIRT MEM : 7.804394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.431254 s ] [ CPU TIME: 1387.167366 s ] <<<<< ..
* Number of selectors 1625
* Number of comb teeth 29
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.6673003 1.093784 1.370083
# Total weight 0.6673003 1.810904 1.586542
* Correlation ratio 0.2353883708641135
Summary at N_det = 3613
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.72141284 -153.66481974 -153.64196846
# Excit. (au) 0.00000000 0.05659310 0.07944438
# Excit. (eV) 0.00000000 1.53997736 2.16179265
# PT2 -0.47004413 0.00000000 -0.46001623 0.00004457 -0.51365711 0.00000000
# rPT2 -0.39636817 0.00000000 -0.38866611 0.00003766 -0.42202003 0.00000000
#
# E+PT2 -154.19145697 0.00000000 -154.12483597 0.00004457 -154.15562557 0.00000000
# E+rPT2 -154.11778101 0.00000000 -154.05348585 0.00003766 -154.06398849 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.06662101 0.00004457 0.03583141 0.00000000
# Excit. (eV) 0.00000000 0.00000000 1.81285066 0.00121278 0.97502266 0.00000000
# ============ ============================= ============================= =============================
N_det = 3613
N_states = 3
N_sop = 1054
* State 1
< S^2 > = 4.301887039953213E-011
E = -153.721412843434
Variance = 1.41026430060642
PT norm = 0.431135238029905
PT2 = -0.470044130445201
rPT2 = -0.396368169053069
E+PT2 = -154.191456973879 +/- 0.000000000000000E+000
E+rPT2 = -154.117781012487 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.906292042998458E-012
E = -153.664819740851
Variance = 1.36988003573885
PT norm = 0.428458727804118
PT2 = -0.460016225651360
rPT2 = -0.388666112753888
E+PT2 = -154.124835966502 +/- 4.456889480465730E-005
E+rPT2 = -154.053485853605 +/- 3.765610456225852E-005
* State 3
< S^2 > = 4.491984316928790E-010
E = -153.641968459372
Variance = 1.47798653275909
PT norm = 0.465981921654515
PT2 = -0.513657106354532
rPT2 = -0.422020034276424
E+PT2 = -154.155625565726 +/- 0.000000000000000E+000
E+rPT2 = -154.063988493648 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 5.659310258278083E-002 1.53997736154228
Delta E = 7.944438406221366E-002 2.16179264564130
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.662100737662202E-002 1.81285065636877
Delta E = 3.583140815288288E-002 0.975022659464693
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.429515888194715E-002 1.74956107045258
Delta E = 5.379251883886127E-002 1.46376956645929
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.620271176243
Vee = 149.713523016921
Vecp = 0.000000000000000E+000
T = 153.735515708844
State 2
---------
Vnn = 99.4498196070447
Ven = -555.806719911063
Vee = 149.190260751514
Vecp = 0.000000000000000E+000
T = 153.501819811653
State 3
---------
Vnn = 99.4498196070447
Ven = -556.184292742860
Vee = 149.471009569416
Vecp = 0.000000000000000E+000
T = 153.621495107027
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4015 -163.19491537
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4642 -154.09263850 9.10227688 247.68566642
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4525 -156.42804355 6.76687182 184.13603319
=========== =================== =================== ===================
* Number of unique alpha determinants 1973
* Number of unique beta determinants 1973
.. >>>>> [ RES MEM : 1.044266 GB ] [ VIRT MEM : 7.803268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.517227 s ] [ CPU TIME: 1393.176671 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 8707
* Number of threads for diagonalization 72
* Memory(Gb) 0.1750037819147110E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.7204625737 0.000773 0.382E-01 -153.6586312312 0.005165 0.473E-01 -153.6415673077 0.000348 0.689E-01
2 -153.7929071701 0.000061 0.696E-02 -153.7381789425 0.000255 0.532E-02 -153.7303079184 0.000030 0.164E-01
3 -153.7959009594 0.000015 0.227E-03 -153.7396080936 0.000048 0.202E-03 -153.7341312104 0.000012 0.654E-03
4 -153.7961435547 0.000001 0.113E-04 -153.7397378411 0.000068 0.693E-05 -153.7346380453 0.000003 0.568E-04
5 -153.7961578153 0.000000 0.490E-06 -153.7397446056 0.000084 0.512E-05 -153.7346913804 0.000001 0.251E-05
6 -153.7961584713 0.000000 0.153E-07 -153.7397416300 0.000038 0.121E-04 -153.7346942696 0.000000 0.988E-07
7 -153.7961584900 0.000000 0.415E-09 -153.7397411521 0.000004 0.181E-05 -153.7346943812 0.000000 0.639E-08
8 -153.7961584905 0.000000 0.220E-10 -153.7397425650 0.000000 0.134E-06 -153.7346943881 0.000000 0.949E-09
9 -153.7961584905 0.000000 0.109E-11 -153.7397426900 0.000000 0.487E-08 -153.7346943892 0.000000 0.682E-10
10 -153.7961584905 0.000000 0.436E-13 -153.7397426950 0.000000 0.212E-09 -153.7346943893 -0.000000 0.317E-11
11 -153.7961584905 0.000000 0.184E-14 -153.7397426953 0.000000 0.135E-10 -153.7346943893 -0.000000 0.142E-12
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.057018 GB ] [ VIRT MEM : 7.823132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.868550 s ] [ CPU TIME: 1418.349579 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.053963 GB ] [ VIRT MEM : 7.819229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.869398 s ] [ CPU TIME: 1418.411111 s ] <<<<< ..
* Energy of state 1 -153.7961584904828
* S^2 of state 1 0.2491894551361805E-10
* Energy of state 2 -153.7397426952662
* S^2 of state 2 0.1288298029431219E-10
* Energy of state 3 -153.7346943892798
* S^2 of state 3 -0.8471920189442399E-11
* Saved determinants 8707
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6673003 1.093784 1.370083
# Total weight 0.7246028 1.314864 1.370083
.. >>>>> [ RES MEM : 1.053963 GB ] [ VIRT MEM : 7.819229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.392284 s ] [ CPU TIME: 1445.305435 s ] <<<<< ..
* Number of generators 6665
.. >>>>> [ RES MEM : 1.053963 GB ] [ VIRT MEM : 7.819229 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.392583 s ] [ CPU TIME: 1445.327408 s ] <<<<< ..
* Number of selectors 6665
* Number of comb teeth 56
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7961584904828
* PT2 Energy denominator -153.7397426952662
* PT2 Energy denominator -153.7346943892798
.. >>>>> [ RES MEM : 1.053455 GB ] [ VIRT MEM : 7.818031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.410597 s ] [ CPU TIME: 1446.599640 s ] <<<<< ..
* Number of generators 5301
.. >>>>> [ RES MEM : 1.053455 GB ] [ VIRT MEM : 7.818031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.410900 s ] [ CPU TIME: 1446.621206 s ] <<<<< ..
* Number of selectors 5301
* Number of comb teeth 50
* pt2_n_tasks_max 1
* Number of tasks 5301
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1075083995983005
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1717790774 0.108E-02 1.2499077467 0.1297595777 5.0679
191 -154.1715741356 0.513E-05 1.2489073720 0.1297185305 6.0727
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.234749 GB ] [ VIRT MEM : 7.977337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.747451 s ] [ CPU TIME: 1884.158003 s ] <<<<< ..
* Number of generators 6333
.. >>>>> [ RES MEM : 1.234749 GB ] [ VIRT MEM : 7.977337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.747769 s ] [ CPU TIME: 1884.180665 s ] <<<<< ..
* Number of selectors 6333
* Number of comb teeth 68
* pt2_n_tasks_max 1
* Number of tasks 6333
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1075830195471644
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1028576571 0.677E-03 1.1937229411 0.1287833898 3.2409
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.235252 GB ] [ VIRT MEM : 7.977394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.628518 s ] [ CPU TIME: 2154.809691 s ] <<<<< ..
* Number of generators 5494
.. >>>>> [ RES MEM : 1.235252 GB ] [ VIRT MEM : 7.977394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.628833 s ] [ CPU TIME: 2154.832747 s ] <<<<< ..
* Number of selectors 5494
* Number of comb teeth 52
* pt2_n_tasks_max 1
* Number of tasks 5494
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1075223139673471
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1241607389 0.404E-03 1.2590174484 0.1406251962 5.6448
========== ================= =========== =============== =============== =================
n_d = 15080
Using pt2-matching weight in selection
# PT2 weight 0.6673003 1.093784 1.370083
# Total weight 0.7246028 1.314864 1.370083
.. >>>>> [ RES MEM : 1.235584 GB ] [ VIRT MEM : 7.977394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.537909 s ] [ CPU TIME: 2564.342597 s ] <<<<< ..
* Number of generators 6665
.. >>>>> [ RES MEM : 1.235584 GB ] [ VIRT MEM : 7.977394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.538216 s ] [ CPU TIME: 2564.365737 s ] <<<<< ..
* Number of selectors 6665
* Number of comb teeth 56
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.6712244 0.9674610 1.539922
# Total weight 0.7288638 1.163007 1.539922
* Correlation ratio 0.3719087599519891
Summary at N_det = 8707
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.79615849 -153.73974270 -153.73469439
# Excit. (au) 0.00000000 0.05641580 0.06146410
# Excit. (eV) 0.00000000 1.53515258 1.67252404
# PT2 -0.37541632 0.00000351 -0.36306022 0.00013380 -0.38955425 0.00000674
# rPT2 -0.33230965 0.00000310 -0.32164262 0.00011854 -0.34151752 0.00000591
#
# E+PT2 -154.17157481 0.00000351 -154.10280291 0.00013380 -154.12424864 0.00000674
# E+rPT2 -154.12846814 0.00000310 -154.06138531 0.00011854 -154.07621191 0.00000591
# Excit. (au) 0.00000000 0.00000496 0.06877190 0.00013385 0.04732617 0.00000760
# Excit. (eV) 0.00000000 0.00013490 1.87137937 0.00364220 1.28781116 0.00020683
# ============ ============================= ============================= =============================
N_det = 8707
N_states = 3
N_sop = 1879
* State 1
< S^2 > = 2.491894551361805E-011
E = -153.796158490483
Variance = 1.24892377380339
PT norm = 0.360164353381963
PT2 = -0.375416317242429
rPT2 = -0.332309653497675
E+PT2 = -154.171574807725 +/- 3.505429145416588E-006
E+rPT2 = -154.128468143980 +/- 3.102923051482062E-006
* State 2
< S^2 > = 1.288298029431219E-011
E = -153.739742695266
Variance = 1.19323039291091
PT norm = 0.358843975358788
PT2 = -0.363060215473198
rPT2 = -0.321642617671993
E+PT2 = -154.102802910739 +/- 1.338026002411109E-004
E+rPT2 = -154.061385312938 +/- 1.185385144356232E-004
* State 3
< S^2 > = -8.471920189442399E-012
E = -153.734694389280
Variance = 1.25887025735599
PT norm = 0.375042290409003
PT2 = -0.389554249397178
rPT2 = -0.341517515923120
E+PT2 = -154.124248638677 +/- 6.744237398760683E-006
E+rPT2 = -154.076211905203 +/- 5.912591652599844E-006
-----
Variational Energy difference (au | eV)
Delta E = 5.641579521656581E-002 1.53515258047278
Delta E = 6.146410120291534E-002 1.67252403703403
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.877189698579672E-002 1.87137936665569
Delta E = 4.732616904816606E-002 1.28781115748324
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.708283104225643E-002 1.82541752331269
Delta E = 5.225623877745988E-002 1.42196524035636
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.640472659040
Vee = 149.585187807194
Vecp = 0.000000000000000E+000
T = 153.809306754319
State 2
---------
Vnn = 99.4498196070447
Ven = -555.753611697796
Vee = 149.012063982559
Vecp = 0.000000000000000E+000
T = 153.551985412926
State 3
---------
Vnn = 99.4498196070447
Ven = -556.323042676067
Vee = 149.407679685081
Vecp = 0.000000000000000E+000
T = 153.730848994661
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3964 -154.18390866
-0.4015 -154.50955129
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3887 -154.09929445 0.08461421 2.30247078
-0.4642 -154.09610780 0.41344349 11.25037482
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4220 -154.12806754 0.05584112 1.51951480
-0.4525 -154.55528009 -0.04572881 -1.24434469
=========== =================== =================== ===================
* Number of unique alpha determinants 3725
* Number of unique beta determinants 3725
.. >>>>> [ RES MEM : 1.234985 GB ] [ VIRT MEM : 7.974689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.678353 s ] [ CPU TIME: 2574.384103 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 20999
* Number of threads for diagonalization 72
* Memory(Gb) 0.3897774964570999E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.7892426713 0.003840 0.464E-01 -153.7288646332 0.004091 0.539E-01 -153.7193479002 0.010739 0.339E-01
2 -153.9047788978 0.000070 0.602E-02 -153.8323783558 0.000142 0.820E-02 -153.7873777687 0.000243 0.352E-02
3 -153.9079054081 0.000008 0.255E-03 -153.8351956178 0.000021 0.404E-03 -153.7884651900 0.000031 0.188E-03
4 -153.9082299261 0.000000 0.145E-04 -153.8356903682 0.000001 0.466E-04 -153.7885964557 0.000002 0.562E-05
5 -153.9082512766 0.000000 0.773E-06 -153.8357438141 0.000000 0.359E-05 -153.7886033945 0.000001 0.520E-06
6 -153.9082523680 0.000000 0.354E-07 -153.8357482562 0.000000 0.180E-06 -153.7886038441 0.000001 0.529E-07
7 -153.9082524189 0.000000 0.137E-08 -153.8357485051 0.000000 0.892E-08 -153.7886038465 0.000000 0.132E-06
8 -153.9082524209 0.000000 0.596E-10 -153.8357485156 0.000000 0.385E-09 -153.7886038480 0.000000 0.354E-08
9 -153.9082524210 -0.000000 0.456E-11 -153.8357485161 0.000000 0.252E-10 -153.7886038504 0.000000 0.193E-09
10 -153.9082524210 -0.000000 0.267E-12 -153.8357485162 -0.000000 0.165E-11 -153.7886038506 -0.000000 0.145E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.274368 GB ] [ VIRT MEM : 8.345909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.455300 s ] [ CPU TIME: 2630.138967 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.264214 GB ] [ VIRT MEM : 8.331436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.457205 s ] [ CPU TIME: 2630.276352 s ] <<<<< ..
* Energy of state 1 -153.9082524210283
* S^2 of state 1 -0.2784794467139167E-10
* Energy of state 2 -153.8357485161517
* S^2 of state 2 -0.5571343693203241E-10
* Energy of state 3 -153.7886038506205
* S^2 of state 3 -0.1128833298435640E-10
* Saved determinants 20999
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6712244 0.9674610 1.539922
# Total weight 0.6712244 1.020943 2.361779
.. >>>>> [ RES MEM : 1.264214 GB ] [ VIRT MEM : 8.331436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.169426 s ] [ CPU TIME: 2662.229101 s ] <<<<< ..
* Number of generators 18884
.. >>>>> [ RES MEM : 1.264214 GB ] [ VIRT MEM : 8.331436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.169783 s ] [ CPU TIME: 2662.253948 s ] <<<<< ..
* Number of selectors 18884
* Number of comb teeth 90
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9082524210283
* PT2 Energy denominator -153.8357485161517
* PT2 Energy denominator -153.7886038506205
.. >>>>> [ RES MEM : 1.262016 GB ] [ VIRT MEM : 8.328178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.192826 s ] [ CPU TIME: 2663.884722 s ] <<<<< ..
* Number of generators 15108
.. >>>>> [ RES MEM : 1.262016 GB ] [ VIRT MEM : 8.328178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.193145 s ] [ CPU TIME: 2663.909030 s ] <<<<< ..
* Number of selectors 15108
* Number of comb teeth 84
* pt2_n_tasks_max 2
* Number of tasks 15443
* Number of fragmented tasks 335
* Number of threads for PT2 72
* Memory (Gb) 0.2448912231624126
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1617000253 0.591E-03 0.9601606005 0.0764978548 5.0686
20 -154.1613488822 0.234E-03 0.9570942012 0.0764569319 6.1709
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.642582 GB ] [ VIRT MEM : 8.636009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.324595 s ] [ CPU TIME: 3162.894630 s ] <<<<< ..
* Number of generators 15884
.. >>>>> [ RES MEM : 1.642582 GB ] [ VIRT MEM : 8.636009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.324939 s ] [ CPU TIME: 3162.919181 s ] <<<<< ..
* Number of selectors 15884
* Number of comb teeth 84
* pt2_n_tasks_max 2
* Number of tasks 16152
* Number of fragmented tasks 268
* Number of threads for PT2 72
* Memory (Gb) 0.2449469293653965
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1102748822 0.209E-03 1.0056352456 0.0862788411 4.8738
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.644516 GB ] [ VIRT MEM : 8.636009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.794474 s ] [ CPU TIME: 3546.501924 s ] <<<<< ..
* Number of generators 15914
.. >>>>> [ RES MEM : 1.644516 GB ] [ VIRT MEM : 8.636009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.794806 s ] [ CPU TIME: 3546.526116 s ] <<<<< ..
* Number of selectors 15914
* Number of comb teeth 83
* pt2_n_tasks_max 2
* Number of tasks 16161
* Number of fragmented tasks 247
* Number of threads for PT2 72
* Memory (Gb) 0.2449490531533957
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0957473661 0.702E-03 1.0726583242 0.1017423286 3.0266
8 -154.0968472368 0.471E-03 1.0773483135 0.1020220201 4.1158
========== ================= =========== =============== =============== =================
n_d = 36371
Using pt2-matching weight in selection
# PT2 weight 0.6712244 0.9674610 1.539922
# Total weight 0.6712244 1.020943 2.361779
.. >>>>> [ RES MEM : 1.642696 GB ] [ VIRT MEM : 8.633831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.799525 s ] [ CPU TIME: 3898.941901 s ] <<<<< ..
* Number of generators 18884
.. >>>>> [ RES MEM : 1.642696 GB ] [ VIRT MEM : 8.633831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.799875 s ] [ CPU TIME: 3898.967173 s ] <<<<< ..
* Number of selectors 18884
* Number of comb teeth 90
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.6863163 0.7355140 1.981001
# Total weight 0.6863163 0.7761740 3.038263
* Correlation ratio 0.5677377824471327
Summary at N_det = 20999
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.90825242 -153.83574852 -153.78860385
# Excit. (au) 0.00000000 0.07250390 0.11964857
# Excit. (eV) 0.00000000 1.97293251 3.25580471
# PT2 -0.25314026 0.00021223 -0.27450339 0.00026057 -0.30805495 0.00033676
# rPT2 -0.23516097 0.00019715 -0.25270839 0.00023988 -0.27954315 0.00030559
#
# E+PT2 -154.16139268 0.00021223 -154.11025191 0.00026057 -154.09665880 0.00033676
# E+rPT2 -154.14341339 0.00019715 -154.08845691 0.00023988 -154.06814700 0.00030559
# Excit. (au) 0.00000000 0.00030013 0.05114077 0.00033606 0.06473388 0.00039806
# Excit. (eV) 0.00000000 0.00816701 1.39161179 0.00914472 1.76149920 0.01083164
# ============ ============================= ============================= =============================
N_det = 20999
N_states = 3
N_sop = 3902
* State 1
< S^2 > = -2.784794467139167E-011
E = -153.908252421028
Variance = 0.957542991255065
PT norm = 0.276505431622180
PT2 = -0.253140257785823
rPT2 = -0.235160966432958
E+PT2 = -154.161392678814 +/- 2.122254618120898E-004
E+rPT2 = -154.143413387461 +/- 1.971521445776407E-004
* State 2
< S^2 > = -5.571343693203241E-011
E = -153.835748516152
Variance = 1.00594146442119
PT norm = 0.293676099025330
PT2 = -0.274503392019271
rPT2 = -0.252708392186889
E+PT2 = -154.110251908171 +/- 2.605726396908030E-004
E+rPT2 = -154.088456908339 +/- 2.398837126920958E-004
* State 3
< S^2 > = -1.128833298435640E-011
E = -153.788603850620
Variance = 1.07616834516805
PT norm = 0.319365432342298
PT2 = -0.308054951284082
rPT2 = -0.279543149224645
E+PT2 = -154.096658801905 +/- 3.367614153029313E-004
E+rPT2 = -154.068146999845 +/- 3.055927073358956E-004
-----
Variational Energy difference (au | eV)
Delta E = 7.250390487661207E-002 1.97293251364116
Delta E = 0.119648570407833 3.25580470693300
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.114077064316452E-002 1.39161179451331
Delta E = 6.473387690957416E-002 1.76149920071603
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.495647912269419E-002 1.49544255141739
Delta E = 7.526638761615345E-002 2.04810352718158
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.780220246123
Vee = 149.504961879646
Vecp = 0.000000000000000E+000
T = 153.917186338403
State 2
---------
Vnn = 99.4498196070447
Ven = -556.080325021191
Vee = 149.044787591958
Vecp = 0.000000000000000E+000
T = 153.749969306037
State 3
---------
Vnn = 99.4498196070447
Ven = -555.820422777843
Vee = 148.957238307946
Vecp = 0.000000000000000E+000
T = 153.624761012232
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3323 -154.17959028
-0.3964 -154.18083691
-0.4015 -154.28441291
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3216 -154.18769962 -0.00810934 -0.22066634
-0.3887 -154.15055174 0.03028516 0.82410162
-0.4642 -154.13092976 0.15348314 4.17649069
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3415 -154.03176923 0.14782105 4.02241721
-0.4220 -154.08167460 0.09916231 2.69834482
-0.4525 -154.31327663 -0.02886372 -0.78542223
=========== =================== =================== ===================
* Number of unique alpha determinants 7576
* Number of unique beta determinants 7576
.. >>>>> [ RES MEM : 1.648106 GB ] [ VIRT MEM : 8.633831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.078627 s ] [ CPU TIME: 3918.688470 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 46562
* Number of threads for diagonalization 72
* Memory(Gb) 0.8425593748688698E-01
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.8617094946 0.020194 0.278E-01 -153.7973400463 0.020685 0.327E-01 -153.7253397580 0.038723 0.781E-01
2 -153.9314561200 0.000313 0.138E-02 -153.8900241684 0.001153 0.837E-02 -153.8708886897 0.000227 0.161E-02
3 -153.9324127787 0.000047 0.146E-03 -153.8945365680 0.000117 0.325E-03 -153.8719650635 0.000024 0.230E-03
4 -153.9325392899 0.000007 0.530E-05 -153.8949042892 0.000035 0.162E-04 -153.8721232729 0.000004 0.133E-04
5 -153.9325469325 0.000001 0.289E-06 -153.8949257778 0.000030 0.236E-05 -153.8721386197 0.000002 0.110E-05
6 -153.9325473291 0.000000 0.323E-07 -153.8949263031 0.000015 0.289E-05 -153.8721399705 0.000001 0.336E-06
7 -153.9325473626 0.000000 0.302E-08 -153.8949261700 0.000001 0.280E-06 -153.8721400420 0.000000 0.333E-07
8 -153.9325473665 0.000000 0.175E-09 -153.8949263330 0.000000 0.133E-07 -153.8721400584 0.000000 0.142E-08
9 -153.9325473667 0.000000 0.718E-11 -153.8949263486 0.000000 0.707E-09 -153.8721400600 0.000000 0.704E-10
10 -153.9325473667 0.000000 0.333E-12 -153.8949263497 0.000000 0.551E-10 -153.8721400601 0.000000 0.523E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.706810 GB ] [ VIRT MEM : 8.692669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.189465 s ] [ CPU TIME: 4070.212397 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.684025 GB ] [ VIRT MEM : 8.660923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.192826 s ] [ CPU TIME: 4070.454179 s ] <<<<< ..
* Energy of state 1 -153.9325473667440
* S^2 of state 1 0.2219913163848729E-10
* Energy of state 2 -153.8949263496615
* S^2 of state 2 0.3379160710207717E-10
* Energy of state 3 -153.8721400601282
* S^2 of state 3 0.2937013938763139E-10
* Saved determinants 46562
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6863163 0.7355140 1.981001
# Total weight 0.6863163 0.8196656 2.074261
.. >>>>> [ RES MEM : 1.665512 GB ] [ VIRT MEM : 8.639923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.350528 s ] [ CPU TIME: 4115.152027 s ] <<<<< ..
* Number of generators 44045
.. >>>>> [ RES MEM : 1.665512 GB ] [ VIRT MEM : 8.639923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.350937 s ] [ CPU TIME: 4115.181967 s ] <<<<< ..
* Number of selectors 44045
* Number of comb teeth 95
* pt2_n_tasks_max 5
* PT2 Energy denominator -153.9325473667440
* PT2 Energy denominator -153.8949263496615
* PT2 Energy denominator -153.8721400601282
.. >>>>> [ RES MEM : 1.681622 GB ] [ VIRT MEM : 8.654575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.389373 s ] [ CPU TIME: 4117.941318 s ] <<<<< ..
* Number of generators 34697
.. >>>>> [ RES MEM : 1.681622 GB ] [ VIRT MEM : 8.654575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.389722 s ] [ CPU TIME: 4117.967335 s ] <<<<< ..
* Number of selectors 34697
* Number of comb teeth 89
* pt2_n_tasks_max 4
* Number of tasks 39805
* Number of fragmented tasks 4234
* Number of threads for PT2 72
* Memory (Gb) 0.5305353670939803
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1635738016 0.128E-02 0.9010389025 0.0676276894 2.9607
6 -154.1634487946 0.524E-03 0.9002838543 0.0676199671 4.1971
9 -154.1633244775 0.394E-03 0.8994730141 0.0676035266 5.4646
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.366741 GB ] [ VIRT MEM : 9.186272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.893719 s ] [ CPU TIME: 4570.038929 s ] <<<<< ..
* Number of generators 40378
.. >>>>> [ RES MEM : 2.366741 GB ] [ VIRT MEM : 9.186272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.894113 s ] [ CPU TIME: 4570.067062 s ] <<<<< ..
* Number of selectors 40378
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 46525
* Number of fragmented tasks 5040
* Number of threads for PT2 72
* Memory (Gb) 0.5309835525602102
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0935141799 0.104E-02 0.7898697745 0.0573823156 3.6406
5 -154.0926987545 0.794E-03 0.7857590111 0.0572294325 5.3215
7 -154.0932516517 0.657E-03 0.7897200965 0.0572934706 6.5999
9 -154.0931384683 0.522E-03 0.7900822665 0.0572340979 7.9925
15 -154.0932801161 0.294E-03 0.7907818689 0.0572617970 9.2314
19 -154.0932321841 0.257E-03 0.7902278896 0.0572681309 10.2877
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.247787 GB ] [ VIRT MEM : 9.092400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.615783 s ] [ CPU TIME: 5326.222939 s ] <<<<< ..
* Number of generators 32695
.. >>>>> [ RES MEM : 2.247787 GB ] [ VIRT MEM : 9.092400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.616142 s ] [ CPU TIME: 5326.250205 s ] <<<<< ..
* Number of selectors 32695
* Number of comb teeth 97
* pt2_n_tasks_max 4
* Number of tasks 37417
* Number of fragmented tasks 4052
* Number of threads for PT2 72
* Memory (Gb) 0.5303918892517686
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1062780660 0.904E-03 0.8958195153 0.0703972343 3.0562
5 -154.1063695107 0.714E-03 0.8976997164 0.0703298416 4.2774
8 -154.1064544460 0.503E-03 0.8987974427 0.0703142793 5.4812
12 -154.1063870423 0.347E-03 0.8977003746 0.0703325938 6.7401
15 -154.1064768209 0.333E-03 0.8982517736 0.0703505623 7.7560
========== ================= =========== =============== =============== =================
n_d = 80647
Using pt2-matching weight in selection
# PT2 weight 0.6863163 0.7355140 1.981001
# Total weight 0.6863163 0.8196656 2.074261
.. >>>>> [ RES MEM : 2.286884 GB ] [ VIRT MEM : 9.100521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.558171 s ] [ CPU TIME: 5885.692449 s ] <<<<< ..
* Number of generators 44045
.. >>>>> [ RES MEM : 2.286884 GB ] [ VIRT MEM : 9.100521 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.558565 s ] [ CPU TIME: 5885.721898 s ] <<<<< ..
* Number of selectors 44045
* Number of comb teeth 95
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 0.8575542 0.5742018 2.030832
# Total weight 0.8575542 0.6398973 2.126437
* Correlation ratio 0.6067479244883781
Summary at N_det = 46562
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -153.93254737 -153.89492635 -153.87214006
# Excit. (au) 0.00000000 0.03762102 0.06040731
# Excit. (eV) 0.00000000 1.02372042 1.64376718
# PT2 -0.23051687 0.00034740 -0.19830583 0.00025745 -0.23428926 0.00028739
# rPT2 -0.21592990 0.00032542 -0.18756437 0.00024350 -0.21889228 0.00026851
#
# E+PT2 -154.16306424 0.00034740 -154.09323218 0.00025745 -154.10642932 0.00028739
# E+rPT2 -154.14847726 0.00032542 -154.08249072 0.00024350 -154.09103234 0.00026851
# Excit. (au) 0.00000000 0.00049130 0.06983206 0.00043240 0.05663492 0.00045087
# Excit. (eV) 0.00000000 0.01336892 1.90022776 0.01176610 1.54111530 0.01226876
# ============ ============================= ============================= =============================
N_det = 46562
N_states = 3
N_sop = 6563
* State 1
< S^2 > = 2.219913163848729E-011
E = -153.932547366744
Variance = 0.897913605512557
PT norm = 0.259911938029109
PT2 = -0.230516872979469
rPT2 = -0.215929898103597
E+PT2 = -154.163064239723 +/- 3.474005527333229E-004
E+rPT2 = -154.148477264848 +/- 3.254172459623854E-004
* State 2
< S^2 > = 3.379160710207717E-011
E = -153.894926349662
Variance = 0.790227889629461
PT norm = 0.239307607333602
PT2 = -0.198305834482810
rPT2 = -0.187564373390126
E+PT2 = -154.093232184144 +/- 2.574471391213812E-004
E+rPT2 = -154.082490723052 +/- 2.435022219911954E-004
* State 3
< S^2 > = 2.937013938763139E-011
E = -153.872140060128
Variance = 0.898036682580637
PT norm = 0.265217734911442
PT2 = -0.234289258674289
rPT2 = -0.218892278013342
E+PT2 = -154.106429318803 +/- 2.873937009173578E-004
E+rPT2 = -154.091032338142 +/- 2.685068117780900E-004
-----
Variational Energy difference (au | eV)
Delta E = 3.762101708247201E-002 1.02372041788057
Delta E = 6.040730661578664E-002 1.64376718035528
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.983205557913069E-002 1.90022776264159
Delta E = 5.663492092096678E-002 1.54111529692954
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.598654179595087E-002 1.79558596179787
Delta E = 5.744492670606860E-002 1.56315668562970
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.618412606654
Vee = 149.335185612586
Vecp = 0.000000000000000E+000
T = 153.900860020280
State 2
---------
Vnn = 99.4498196070447
Ven = -555.972310505472
Vee = 148.882861495890
Vecp = 0.000000000000000E+000
T = 153.744703052876
State 3
---------
Vnn = 99.4498196070447
Ven = -556.192552187502
Vee = 149.067534633323
Vecp = 0.000000000000000E+000
T = 153.803057887006
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2352 -154.20533539
-0.3323 -154.18348484
-0.3964 -154.18334878
-0.4015 -154.26241728
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2527 -154.06531273 0.14002267 3.81021232
-0.3216 -154.11800119 0.06548365 1.78190168
-0.3887 -154.12053813 0.06281064 1.70916530
-0.4642 -154.11708440 0.14533288 3.95471067
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2795 -154.17362676 0.03170863 0.86283608
-0.3415 -154.11204699 0.07143785 1.94392380
-0.4220 -154.10888648 0.07446230 2.02622316
-0.4525 -154.24188214 0.02053514 0.55878984
=========== =================== =================== ===================
* Number of unique alpha determinants 14224
* Number of unique beta determinants 14224
.. >>>>> [ RES MEM : 2.259190 GB ] [ VIRT MEM : 9.067539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.277271 s ] [ CPU TIME: 5937.277400 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 99409
* Number of threads for diagonalization 72
* Memory(Gb) 0.1739810295403004
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.8882114309 0.027513 0.635E-01 -153.8109907610 0.031762 0.753E-01 -153.8049772186 0.047730 0.474E-01
2 -154.0477999054 0.001852 0.660E-02 -153.9849055420 0.000781 0.840E-02 -153.9166439441 0.001022 0.383E-02
3 -154.0528847034 0.000324 0.288E-03 -153.9902616058 0.000082 0.441E-03 -153.9188487872 0.000144 0.281E-03
4 -154.0533395866 0.000024 0.154E-04 -153.9908484904 0.000008 0.388E-04 -153.9190853311 0.000093 0.795E-05
5 -154.0533666415 0.000002 0.111E-05 -153.9909048725 0.000002 0.387E-05 -153.9190985932 0.000095 0.268E-05
6 -154.0533685246 0.000000 0.619E-07 -153.9909110669 0.000000 0.254E-06 -153.9190980204 0.000086 0.368E-05
7 -154.0533686337 0.000000 0.369E-08 -153.9909114973 0.000000 0.150E-07 -153.9190955147 0.000019 0.316E-05
8 -154.0533686399 0.000000 0.205E-09 -153.9909115230 0.000000 0.710E-09 -153.9190964641 0.000000 0.188E-06
9 -154.0533686403 0.000000 0.130E-10 -153.9909115242 0.000000 0.350E-10 -153.9190966960 0.000000 0.116E-07
10 -154.0533686403 0.000000 0.602E-12 -153.9909115243 0.000000 0.219E-11 -153.9190967140 0.000000 0.836E-09
11 -154.0533686403 0.000000 0.280E-13 -153.9909115243 0.000000 0.125E-12 -153.9190967153 0.000000 0.577E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.372971 GB ] [ VIRT MEM : 9.194908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.019138 s ] [ CPU TIME: 6421.466234 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.319733 GB ] [ VIRT MEM : 9.127518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94.026931 s ] [ CPU TIME: 6422.026842 s ] <<<<< ..
* Energy of state 1 -154.0533686403327
* S^2 of state 1 0.3920254908556143E-09
* Energy of state 2 -153.9909115242935
* S^2 of state 2 0.7096497319018157E-10
* Energy of state 3 -153.9190967153073
* S^2 of state 3 0.1074625016992019E-09
* Saved determinants 99409
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8575542 0.5742018 2.030832
# Total weight 0.8575542 0.5968008 2.629978
.. >>>>> [ RES MEM : 2.274311 GB ] [ VIRT MEM : 9.077591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.225258 s ] [ CPU TIME: 6481.163554 s ] <<<<< ..
* Number of generators 96801
.. >>>>> [ RES MEM : 2.274311 GB ] [ VIRT MEM : 9.077591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.225809 s ] [ CPU TIME: 6481.202847 s ] <<<<< ..
* Number of selectors 96801
* Number of comb teeth 100
* pt2_n_tasks_max 10
* PT2 Energy denominator -154.0533686403327
* PT2 Energy denominator -153.9909115242935
* PT2 Energy denominator -153.9190967153073
.. >>>>> [ RES MEM : 2.316341 GB ] [ VIRT MEM : 9.119831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.313824 s ] [ CPU TIME: 6487.523440 s ] <<<<< ..
* Number of generators 80089
.. >>>>> [ RES MEM : 2.316341 GB ] [ VIRT MEM : 9.119831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.314286 s ] [ CPU TIME: 6487.558461 s ] <<<<< ..
* Number of selectors 80089
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 106945
* Number of fragmented tasks 11139
* Number of threads for PT2 72
* Memory (Gb) 1.121440660320222
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1703168298 0.149E-02 0.5392170249 0.0288261861 6.1383
5 -154.1694109273 0.934E-03 0.5332057882 0.0287034686 8.1653
6 -154.1694907538 0.757E-03 0.5339769761 0.0287038792 9.8923
9 -154.1695361417 0.664E-03 0.5338934879 0.0287170453 11.4742
12 -154.1695541064 0.579E-03 0.5336640660 0.0287310233 12.9858
17 -154.1692696223 0.416E-03 0.5321615039 0.0286735588 14.7633
19 -154.1691082693 0.399E-03 0.5313167631 0.0286362763 16.9924
24 -154.1693088321 0.358E-03 0.5324041828 0.0286718469 18.3553
27 -154.1694426046 0.329E-03 0.5334503437 0.0286828199 19.8874
29 -154.1695215047 0.313E-03 0.5341030103 0.0286906820 21.1534
31 -154.1695481079 0.316E-03 0.5341939883 0.0286977153 22.3143
33 -154.1696229694 0.302E-03 0.5347814308 0.0287028130 23.5443
35 -154.1695366950 0.292E-03 0.5342692565 0.0286872541 24.5443
39 -154.1696809132 0.281E-03 0.5349481861 0.0287167913 26.1093
42 -154.1696431614 0.263E-03 0.5348549654 0.0287033479 27.6023
45 -154.1696050840 0.280E-03 0.5343820606 0.0287033950 29.1123
50 -154.1695725654 0.257E-03 0.5342366703 0.0286975983 31.1679
54 -154.1696632439 0.246E-03 0.5349231467 0.0287081837 33.3350
62 -154.1697475149 0.244E-03 0.5354989608 0.0287210740 34.6873
69 -154.1697596850 0.227E-03 0.5353056387 0.0287314501 36.0500
71 -154.1697921745 0.223E-03 0.5355489568 0.0287348943 37.2175
77 -154.1697211801 0.202E-03 0.5351222948 0.0287231215 38.2281
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.468708 GB ] [ VIRT MEM : 9.011761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.107993 s ] [ CPU TIME: 9224.881772 s ] <<<<< ..
* Number of generators 77925
.. >>>>> [ RES MEM : 2.468708 GB ] [ VIRT MEM : 9.011761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.108452 s ] [ CPU TIME: 9224.915186 s ] <<<<< ..
* Number of selectors 77925
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 92311
* Number of fragmented tasks 10756
* Number of threads for PT2 72
* Memory (Gb) 1.121245275251567
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1112383651 0.268E-03 0.5468616020 0.0300920094 7.2446
6 -154.1105131900 0.403E-03 0.5409852056 0.0300082548 8.7258
7 -154.1098075534 0.810E-03 0.5363569268 0.0299022328 11.3658
9 -154.1101563593 0.643E-03 0.5388980144 0.0299568871 12.4788
13 -154.1107726961 0.611E-03 0.5429266818 0.0300619407 13.6208
14 -154.1106393014 0.581E-03 0.5426460090 0.0300160633 15.3028
19 -154.1109402432 0.444E-03 0.5449768831 0.0300582627 16.5290
20 -154.1108390335 0.433E-03 0.5445772831 0.0300345319 17.9819
24 -154.1111276319 0.457E-03 0.5459378211 0.0300982115 19.9051
30 -154.1110336178 0.351E-03 0.5455716222 0.0300722427 22.4940
35 -154.1110566139 0.303E-03 0.5459714086 0.0300628244 25.2198
41 -154.1112068729 0.304E-03 0.5466313380 0.0301003121 27.1628
43 -154.1112390981 0.291E-03 0.5467735117 0.0301062251 29.1702
50 -154.1114103632 0.244E-03 0.5483679658 0.0301213085 30.8148
54 -154.1114059887 0.232E-03 0.5480854253 0.0301286986 32.3618
63 -154.1114579079 0.219E-03 0.5483483571 0.0301394543 34.9905
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.712318 GB ] [ VIRT MEM : 9.239597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.134023 s ] [ CPU TIME: 11773.797494 s ] <<<<< ..
* Number of generators 74752
.. >>>>> [ RES MEM : 2.712318 GB ] [ VIRT MEM : 9.239597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 171.134481 s ] [ CPU TIME: 11773.829928 s ] <<<<< ..
* Number of selectors 74752
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 83281
* Number of fragmented tasks 6123
* Number of threads for PT2 72
* Memory (Gb) 1.121017497181892
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0934095885 0.455E-03 0.7191168246 0.0484637331 5.2778
4 -154.0932612780 0.360E-03 0.7193016611 0.0483980955 6.8008
9 -154.0937403042 0.420E-03 0.7229863740 0.0484300312 9.0423
14 -154.0936814627 0.469E-03 0.7235442733 0.0483811795 10.9828
18 -154.0938234089 0.396E-03 0.7244654082 0.0484039675 12.3068
22 -154.0937677022 0.339E-03 0.7236985810 0.0484238788 13.6688
25 -154.0938562589 0.294E-03 0.7243222015 0.0484370688 15.2761
28 -154.0940457693 0.270E-03 0.7251949531 0.0484776573 16.4736
========== ================= =========== =============== =============== =================
n_d = 172181
Using pt2-matching weight in selection
# PT2 weight 0.8575542 0.5742018 2.030832
# Total weight 0.8575542 0.5968008 2.629978
.. >>>>> [ RES MEM : 2.778244 GB ] [ VIRT MEM : 9.273617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.329555 s ] [ CPU TIME: 12988.243518 s ] <<<<< ..
* Number of generators 96801
.. >>>>> [ RES MEM : 2.778244 GB ] [ VIRT MEM : 9.273617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188.330099 s ] [ CPU TIME: 12988.282781 s ] <<<<< ..
* Number of selectors 96801
* Number of comb teeth 100
* pt2_n_tasks_max 10
Using pt2-matching weight in selection
# PT2 weight 0.4770135 0.4082641 2.710275
# Total weight 0.4770135 0.4243323 3.509874
* Correlation ratio 0.8005515067047503
Summary at N_det = 99409
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.05336864 -153.99091152 -153.91909672
# Excit. (au) 0.00000000 0.06245712 0.13427193
# Excit. (eV) 0.00000000 1.69954536 3.65372661
# PT2 -0.11635254 0.00020197 -0.12049380 0.00021290 -0.17494905 0.00026985
# rPT2 -0.11310384 0.00019633 -0.11697019 0.00020667 -0.16686007 0.00025738
#
# E+PT2 -154.16972118 0.00020197 -154.11140532 0.00021290 -154.09404577 0.00026985
# E+rPT2 -154.16647248 0.00019633 -154.10788171 0.00020667 -154.08595678 0.00025738
# Excit. (au) 0.00000000 0.00028562 0.05831586 0.00029345 0.07567541 0.00033706
# Excit. (eV) 0.00000000 0.00777217 1.58685593 0.00798531 2.05923362 0.00917196
# ============ ============================= ============================= =============================
N_det = 99409
N_states = 3
N_sop = 15744
* State 1
< S^2 > = 3.920254908556143E-010
E = -154.053368640333
Variance = 0.535122294836900
PT norm = 0.169478970546633
PT2 = -0.116352539746423
rPT2 = -0.113103844289578
E+PT2 = -154.169721180079 +/- 2.019651717010893E-004
E+rPT2 = -154.166472484622 +/- 1.963260740314021E-004
* State 2
< S^2 > = 7.096497319018157E-011
E = -153.990911524294
Variance = 0.548214409304032
PT norm = 0.173562693948421
PT2 = -0.120493798273390
rPT2 = -0.116970187329066
E+PT2 = -154.111405322567 +/- 2.128981200307107E-004
E+rPT2 = -154.107881711623 +/- 2.066723212218436E-004
* State 3
< S^2 > = 1.074625016992019E-010
E = -153.919096715307
Variance = 0.725194953055339
PT norm = 0.220176423084416
PT2 = -0.174949054006111
rPT2 = -0.166860068777808
E+PT2 = -154.094045769313 +/- 2.698546597400044E-004
E+rPT2 = -154.085956784085 +/- 2.573775968097336E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.245711603915538E-002 1.69954535761366
Delta E = 0.134271925025416 3.65372660965857
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.831585751218746E-002 1.58685592924213
Delta E = 7.567541076572748E-002 2.05923361834012
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.859077299967907E-002 1.59433676361511
Delta E = 8.051570053717683E-002 2.19094466316989
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.667578308161
Vee = 149.178427125930
Vecp = 0.000000000000000E+000
T = 153.985962934853
State 2
---------
Vnn = 99.4498196070447
Ven = -556.125682300936
Vee = 148.818546486329
Vecp = 0.000000000000000E+000
T = 153.866404683268
State 3
---------
Vnn = 99.4498196070447
Ven = -556.042792879859
Vee = 148.886749609548
Vecp = 0.000000000000000E+000
T = 153.787126947959
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2159 -154.18626638
-0.2352 -154.18744660
-0.3323 -154.18574626
-0.3964 -154.18516281
-0.4015 -154.22573392
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1876 -154.14995300 0.03631338 0.98813776
-0.2527 -154.12008424 0.06736236 1.83302389
-0.3216 -154.12851831 0.05722794 1.55725231
-0.3887 -154.12750610 0.05765671 1.56891960
-0.4642 -154.12409910 0.10163482 2.76562536
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2189 -154.06968019 0.11658620 3.17247324
-0.2795 -154.11809448 0.06935212 1.88716799
-0.3415 -154.10294755 0.08279871 2.25306856
-0.4220 -154.10375063 0.08141218 2.21533902
-0.4525 -154.19110525 0.03462867 0.94229438
=========== =================== =================== ===================
* Number of unique beta determinants 26183
* Number of unique alpha determinants 26183
.. >>>>> [ RES MEM : 2.853943 GB ] [ VIRT MEM : 9.342152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.320075 s ] [ CPU TIME: 13130.912331 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 209719
* Number of threads for diagonalization 72
* Memory(Gb) 0.3556032627820969
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9383393951 0.049233 0.542E-01 -153.8873026994 0.042706 0.503E-01 -153.7912105166 0.068572 0.911E-01
2 -154.0689585623 0.000877 0.253E-02 -154.0035156919 0.001020 0.369E-02 -153.9942716153 0.001722 0.592E-02
3 -154.0716628767 0.000106 0.243E-03 -154.0063596037 0.000137 0.313E-03 -153.9996823213 0.000168 0.413E-03
4 -154.0719110428 0.000014 0.996E-05 -154.0066616389 0.000016 0.120E-04 -154.0001146146 0.000029 0.152E-04
5 -154.0719267917 0.000001 0.570E-06 -154.0066796204 0.000001 0.784E-06 -154.0001392714 0.000017 0.141E-05
6 -154.0719279056 0.000000 0.377E-07 -154.0066809198 0.000000 0.753E-07 -154.0001409248 0.000017 0.364E-06
7 -154.0719279802 0.000000 0.310E-08 -154.0066810322 0.000000 0.148E-07 -154.0001407546 0.000010 0.110E-05
8 -154.0719279851 0.000000 0.293E-09 -154.0066810432 0.000000 0.102E-08 -154.0001406239 0.000000 0.732E-07
9 -154.0719279856 0.000000 0.232E-10 -154.0066810448 0.000000 0.787E-10 -154.0001407152 0.000000 0.605E-08
10 -154.0719279856 -0.000000 0.141E-11 -154.0066810449 0.000000 0.559E-11 -154.0001407238 0.000000 0.489E-09
11 -154.0719279856 -0.000000 0.835E-13 -154.0066810449 -0.000000 0.479E-12 -154.0001407246 0.000000 0.525E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.993626 GB ] [ VIRT MEM : 9.511776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.904417 s ] [ CPU TIME: 14518.142618 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.881191 GB ] [ VIRT MEM : 9.370167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.920287 s ] [ CPU TIME: 14519.283258 s ] <<<<< ..
* Energy of state 1 -154.0719279856102
* S^2 of state 1 -0.7444177797956116E-11
* Energy of state 2 -154.0066810449451
* S^2 of state 2 -0.1247090565936462E-10
* Energy of state 3 -154.0001407246400
* S^2 of state 3 0.1930503332579667E-10
* Saved determinants 209719
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.4770135 0.4082641 2.710275
# Total weight 0.4770135 0.4238675 3.703390
.. >>>>> [ RES MEM : 2.749374 GB ] [ VIRT MEM : 9.236351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.234905 s ] [ CPU TIME: 14600.767122 s ] <<<<< ..
* Number of generators 205601
.. >>>>> [ RES MEM : 2.749374 GB ] [ VIRT MEM : 9.236351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.235657 s ] [ CPU TIME: 14600.821867 s ] <<<<< ..
* Number of selectors 205601
* Number of comb teeth 100
* pt2_n_tasks_max 21
* PT2 Energy denominator -154.0719279856102
* PT2 Energy denominator -154.0066810449451
* PT2 Energy denominator -154.0001407246400
.. >>>>> [ RES MEM : 2.857731 GB ] [ VIRT MEM : 9.350155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.442127 s ] [ CPU TIME: 14615.648672 s ] <<<<< ..
* Number of generators 153368
.. >>>>> [ RES MEM : 2.857731 GB ] [ VIRT MEM : 9.350155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.442775 s ] [ CPU TIME: 14615.695075 s ] <<<<< ..
* Number of selectors 153368
* Number of comb teeth 100
* pt2_n_tasks_max 16
* Number of tasks 201605
* Number of fragmented tasks 12811
* Number of threads for PT2 72
* Memory (Gb) 2.353184958398342
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1716001651 0.202E-02 0.4815079641 0.0233197964 8.6866
4 -154.1713941858 0.152E-02 0.4810186274 0.0232417882 9.7182
5 -154.1726641090 0.187E-02 0.4856362699 0.0235604233 11.6337
7 -154.1726395100 0.139E-02 0.4881044278 0.0234473992 13.7649
9 -154.1722698647 0.106E-02 0.4850064779 0.0234284356 15.8097
11 -154.1720842608 0.835E-03 0.4846890353 0.0233668196 17.0329
13 -154.1719278055 0.767E-03 0.4837622887 0.0233356849 19.4567
15 -154.1718271897 0.642E-03 0.4823317892 0.0233443020 20.6287
19 -154.1719539097 0.473E-03 0.4825424792 0.0233905860 23.1139
20 -154.1718631276 0.458E-03 0.4819478045 0.0233756959 25.0997
25 -154.1717913345 0.383E-03 0.4814216009 0.0233646993 26.6907
27 -154.1716728585 0.370E-03 0.4806446375 0.0233463179 29.7667
30 -154.1718034546 0.347E-03 0.4812974033 0.0233735832 31.3717
34 -154.1717507885 0.314E-03 0.4807738966 0.0233717994 33.9117
38 -154.1717711732 0.294E-03 0.4804440247 0.0233884277 35.5844
40 -154.1718698358 0.302E-03 0.4809690690 0.0234080464 37.8587
43 -154.1719276888 0.282E-03 0.4810510157 0.0234287740 39.6158
47 -154.1718951546 0.275E-03 0.4807383167 0.0234267836 40.7415
48 -154.1719175791 0.270E-03 0.4809253568 0.0234288682 41.9877
50 -154.1720104280 0.259E-03 0.4815348707 0.0234413292 43.0551
54 -154.1718098419 0.247E-03 0.4806357760 0.0233974955 44.2157
55 -154.1718004104 0.243E-03 0.4805416369 0.0233961259 45.3777
60 -154.1719074624 0.229E-03 0.4812856853 0.0234113519 46.5287
63 -154.1719155523 0.219E-03 0.4813497182 0.0234109701 48.1887
67 -154.1719729176 0.200E-03 0.4816086515 0.0234242637 49.2167
71 -154.1719822907 0.190E-03 0.4815475615 0.0234288747 50.8468
75 -154.1720261894 0.188E-03 0.4818151415 0.0234359723 52.2302
78 -154.1720389129 0.186E-03 0.4818471361 0.0234413688 53.4285
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.057312 GB ] [ VIRT MEM : 9.587921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 268.922151 s ] [ CPU TIME: 18454.771455 s ] <<<<< ..
* Number of generators 162238
.. >>>>> [ RES MEM : 3.057312 GB ] [ VIRT MEM : 9.587921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 268.922834 s ] [ CPU TIME: 18454.820440 s ] <<<<< ..
* Number of selectors 162238
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 207053
* Number of fragmented tasks 12152
* Number of threads for PT2 72
* Memory (Gb) 2.353861742690206
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1151404951 0.317E-03 0.5119405846 0.0259667282 9.9225
4 -154.1142674409 0.980E-03 0.5069594703 0.0258024589 11.0215
5 -154.1142536246 0.815E-03 0.5074286335 0.0257657410 12.2425
6 -154.1142271017 0.673E-03 0.5059452360 0.0258322506 13.9513
7 -154.1142166479 0.564E-03 0.5047414035 0.0258791360 15.5125
8 -154.1139335118 0.595E-03 0.5037815475 0.0258081469 17.1035
9 -154.1135151908 0.686E-03 0.5015674732 0.0257242312 18.8055
12 -154.1129504973 0.660E-03 0.4991765641 0.0255924720 21.3787
14 -154.1132217627 0.631E-03 0.5004954192 0.0256540951 23.4805
17 -154.1131944059 0.572E-03 0.5004758235 0.0256439453 25.4745
19 -154.1131515511 0.511E-03 0.4998278954 0.0256422235 26.9655
21 -154.1131657027 0.443E-03 0.4997099811 0.0256445309 28.2755
24 -154.1131578629 0.396E-03 0.4993556749 0.0256493839 29.7635
25 -154.1131247392 0.382E-03 0.4989250980 0.0256498661 31.3415
28 -154.1132886887 0.354E-03 0.5002136357 0.0256621344 34.6675
32 -154.1133449311 0.326E-03 0.5006244033 0.0256668345 35.6705
34 -154.1133164852 0.304E-03 0.5003066268 0.0256620172 37.7236
38 -154.1132565388 0.299E-03 0.5001238420 0.0256422809 39.4605
40 -154.1131805589 0.310E-03 0.4997493905 0.0256256961 40.6915
41 -154.1132234547 0.313E-03 0.4998081216 0.0256418567 43.0248
44 -154.1131424468 0.305E-03 0.4994890759 0.0256225768 44.1355
47 -154.1132666480 0.284E-03 0.5001579590 0.0256483703 45.5925
49 -154.1132205219 0.275E-03 0.4999930668 0.0256342514 46.8235
51 -154.1131836366 0.267E-03 0.4996297800 0.0256331319 48.1029
53 -154.1132045774 0.250E-03 0.4996918400 0.0256404061 49.1175
58 -154.1132544962 0.231E-03 0.4999877672 0.0256538552 50.8195
63 -154.1134229177 0.223E-03 0.5010227351 0.0256832902 52.4240
65 -154.1133688125 0.220E-03 0.5007749601 0.0256712006 53.7627
68 -154.1132791209 0.219E-03 0.5001928210 0.0256551985 55.2335
74 -154.1132218193 0.214E-03 0.5000196297 0.0256406009 56.9700
77 -154.1132536152 0.190E-03 0.5000568227 0.0256513198 58.0915
80 -154.1133137150 0.187E-03 0.5004810408 0.0256603125 59.3419
84 -154.1133945055 0.175E-03 0.5010548862 0.0256699576 61.4870
89 -154.1133347431 0.169E-03 0.5007739577 0.0256573806 62.5997
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.439335 GB ] [ VIRT MEM : 9.931927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.589307 s ] [ CPU TIME: 22961.467546 s ] <<<<< ..
* Number of generators 194975
.. >>>>> [ RES MEM : 3.439335 GB ] [ VIRT MEM : 9.931927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.590061 s ] [ CPU TIME: 22961.521540 s ] <<<<< ..
* Number of selectors 194975
* Number of comb teeth 100
* pt2_n_tasks_max 20
* Number of tasks 240492
* Number of fragmented tasks 11855
* Number of threads for PT2 72
* Memory (Gb) 2.356331930495799
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0989477611 0.847E-03 0.4733251721 0.0232842131 13.2783
5 -154.0994374669 0.392E-03 0.4755339720 0.0233937441 17.6690
8 -154.1006678946 0.782E-03 0.4802108011 0.0237229133 21.2551
11 -154.1001087631 0.626E-03 0.4757182886 0.0236814231 22.8906
13 -154.1004084704 0.609E-03 0.4773731271 0.0237448762 25.6679
14 -154.1002385266 0.589E-03 0.4766373629 0.0237036172 26.7473
15 -154.1002410635 0.548E-03 0.4764553645 0.0237092324 28.5203
18 -154.0999117932 0.519E-03 0.4742024532 0.0236591474 29.7503
20 -154.0998465308 0.441E-03 0.4736248818 0.0236558929 35.7591
26 -154.0998371661 0.342E-03 0.4737465703 0.0236406339 36.9193
28 -154.0998154928 0.318E-03 0.4734856185 0.0236439322 38.7953
29 -154.0997994794 0.321E-03 0.4735387045 0.0236374050 42.8124
30 -154.0997200163 0.321E-03 0.4729918943 0.0236266628 44.4263
33 -154.0997341464 0.294E-03 0.4729418039 0.0236326489 45.4413
36 -154.0997099309 0.286E-03 0.4729162574 0.0236230108 46.8103
40 -154.0998783063 0.278E-03 0.4740827221 0.0236495160 50.1113
41 -154.0999536586 0.282E-03 0.4746674105 0.0236604277 51.3203
43 -154.0999369339 0.270E-03 0.4747054320 0.0236565723 52.6207
45 -154.1000763172 0.275E-03 0.4754406429 0.0236833981 54.7221
49 -154.1000046136 0.260E-03 0.4750326080 0.0236696840 56.7973
50 -154.1001007293 0.236E-03 0.4757059423 0.0236806463 58.0363
53 -154.1001490132 0.230E-03 0.4760698569 0.0236849142 59.8737
58 -154.1001715950 0.217E-03 0.4760312311 0.0236967915 61.6103
61 -154.1002731691 0.206E-03 0.4766105509 0.0237200123 62.6693
63 -154.1002991420 0.202E-03 0.4767033419 0.0237262203 64.0776
65 -154.1002654792 0.201E-03 0.4764490683 0.0237213239 65.3163
71 -154.1003000847 0.199E-03 0.4765819921 0.0237297836 69.0393
77 -154.1004171970 0.185E-03 0.4773326196 0.0237465235 71.1340
80 -154.1003812059 0.184E-03 0.4770501333 0.0237428223 74.2257
87 -154.1004097111 0.168E-03 0.4772969068 0.0237437513 75.3639
========== ================= =========== =============== =============== =================
n_d = 363243
Using pt2-matching weight in selection
# PT2 weight 0.4770135 0.4082641 2.710275
# Total weight 0.4770135 0.4238675 3.703390
.. >>>>> [ RES MEM : 3.669979 GB ] [ VIRT MEM : 10.098816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.320199 s ] [ CPU TIME: 28403.405587 s ] <<<<< ..
* Number of generators 205601
.. >>>>> [ RES MEM : 3.669979 GB ] [ VIRT MEM : 10.098816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.320962 s ] [ CPU TIME: 28403.460210 s ] <<<<< ..
* Number of selectors 205601
* Number of comb teeth 100
* pt2_n_tasks_max 21
Using pt2-matching weight in selection
# PT2 weight 0.6056085 0.5045742 1.727302
# Total weight 0.6056085 0.5238585 2.360230
* Correlation ratio 0.8285175107699149
Summary at N_det = 209719
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.07192799 -154.00668104 -154.00014072
# Excit. (au) 0.00000000 0.06524694 0.07178726
# Excit. (eV) 0.00000000 1.77546038 1.95343163
# PT2 -0.10009605 0.00018453 -0.10665344 0.00016751 -0.10024909 0.00016700
# rPT2 -0.09780369 0.00018031 -0.10398528 0.00016332 -0.09792418 0.00016312
#
# E+PT2 -154.17202403 0.00018453 -154.11333448 0.00016751 -154.10038981 0.00016700
# E+rPT2 -154.16973168 0.00018031 -154.11066633 0.00016332 -154.09806490 0.00016312
# Excit. (au) 0.00000000 0.00026097 0.05868955 0.00024922 0.07163422 0.00024888
# Excit. (eV) 0.00000000 0.00710127 1.59702468 0.00678161 1.94926730 0.00677228
# ============ ============================= ============================= =============================
N_det = 209719
N_states = 3
N_sop = 26391
* State 1
< S^2 > = -7.444177797956116E-012
E = -154.071927985610
Variance = 0.481786506432477
PT norm = 0.153095797286604
PT2 = -0.100096049160147
rPT2 = -9.780369456204878E-002
E+PT2 = -154.172024034770 +/- 1.845313719087180E-004
E+rPT2 = -154.169731680172 +/- 1.803053176094965E-004
* State 2
< S^2 > = -1.247090565936462E-011
E = -154.006681044945
Variance = 0.500702553397153
PT norm = 0.160184235811012
PT2 = -0.106653437919329
rPT2 = -0.103985280703750
E+PT2 = -154.113334482864 +/- 1.675067673018114E-004
E+rPT2 = -154.110666325649 +/- 1.633162376896985E-004
* State 3
< S^2 > = 1.930503332579667E-011
E = -154.000140724640
Variance = 0.477144033901380
PT norm = 0.154084093446871
PT2 = -0.100249085429227
rPT2 = -9.792417860419185E-002
E+PT2 = -154.100389810069 +/- 1.669963810774480E-004
E+rPT2 = -154.098064903244 +/- 1.631235175549451E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.524694066513348E-002 1.77546038207084
Delta E = 7.178726097026811E-002 1.95343163205505
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.868955190595168E-002 1.59702467561349
Delta E = 7.163422470118819E-002 1.94926730143661
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.906535452345452E-002 1.60725078969720
Delta E = 7.166677692814005E-002 1.95015309299576
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.702597323432
Vee = 149.175318319404
Vecp = 0.000000000000000E+000
T = 154.005531411373
State 2
---------
Vnn = 99.4498196070447
Ven = -556.132231966783
Vee = 148.795387334472
Vecp = 0.000000000000000E+000
T = 153.880343980321
State 3
---------
Vnn = 99.4498196070447
Ven = -556.132760160064
Vee = 148.819754472095
Vecp = 0.000000000000000E+000
T = 153.863045356284
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1131 -154.19056555
-0.2159 -154.18690612
-0.2352 -154.18775951
-0.3323 -154.18650520
-0.3964 -154.18596187
-0.4015 -154.21510857
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1170 -154.13296598 0.05759958 1.56736494
-0.1876 -154.14728149 0.03962463 1.07824152
-0.2527 -154.12564273 0.06211678 1.69028445
-0.3216 -154.13052626 0.05597894 1.52326523
-0.3887 -154.12942941 0.05653246 1.53832720
-0.4642 -154.12660422 0.08850435 2.40832689
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1669 -154.11526462 0.07530093 2.04904361
-0.2189 -154.10205689 0.08484923 2.30886613
-0.2795 -154.11317051 0.07458900 2.02967096
-0.3415 -154.10668263 0.07982257 2.17208353
-0.4220 -154.10630230 0.07965958 2.16764838
-0.4525 -154.16006286 0.05504570 1.49787050
=========== =================== =================== ===================
* Number of unique beta determinants 54893
* Number of unique alpha determinants 54893
.. >>>>> [ RES MEM : 3.510189 GB ] [ VIRT MEM : 9.911510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 415.208499 s ] [ CPU TIME: 28823.954887 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 467176
* Number of threads for diagonalization 72
* Memory(Gb) 0.7818573936820030
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.0055914193 0.026060 0.284E-01 -153.9414336201 0.031458 0.337E-01 -153.8580895519 0.068509 0.753E-01
2 -154.0873362798 0.000467 0.141E-02 -154.0244533925 0.000550 0.168E-02 -154.0185821627 0.002354 0.382E-02
3 -154.0889201052 0.000043 0.176E-03 -154.0261614410 0.000056 0.276E-03 -154.0236542263 0.000703 0.696E-03
4 -154.0891261662 0.000003 0.156E-04 -154.0264310456 0.000006 0.330E-04 -154.0242390731 0.000460 0.879E-04
5 -154.0891539826 0.000001 0.182E-05 -154.0264852870 0.000002 0.422E-05 -154.0243823977 0.000300 0.343E-04
6 -154.0891569973 0.000000 0.140E-06 -154.0264918093 0.000000 0.397E-06 -154.0244151947 0.000350 0.868E-05
7 -154.0891572512 0.000000 0.101E-07 -154.0264924338 0.000000 0.376E-07 -154.0244142187 0.000233 0.978E-05
8 -154.0891572687 0.000000 0.721E-09 -154.0264924848 0.000000 0.303E-08 -154.0244092427 0.000027 0.395E-05
9 -154.0891572700 0.000000 0.505E-10 -154.0264924890 0.000000 0.269E-09 -154.0244123727 0.000001 0.287E-06
10 -154.0891572701 0.000000 0.383E-11 -154.0264924894 0.000000 0.201E-10 -154.0244128167 0.000000 0.229E-07
11 -154.0891572701 -0.000000 0.306E-12 -154.0264924894 0.000000 0.301E-11 -154.0244128630 0.000000 0.485E-08
12 -154.0891572701 -0.000000 0.304E-13 -154.0264924895 0.000000 0.284E-12 -154.0244128709 0.000000 0.649E-09
13 -154.0891572701 -0.000000 0.291E-14 -154.0264924895 0.000000 0.302E-13 -154.0244128723 0.000000 0.729E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.113953 GB ] [ VIRT MEM : 10.538868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 487.613490 s ] [ CPU TIME: 33759.553589 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.612873 GB ] [ VIRT MEM : 10.016396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 487.682403 s ] [ CPU TIME: 33764.503394 s ] <<<<< ..
* Energy of state 1 -154.0891572700764
* S^2 of state 1 -0.2074824978972894E-11
* Energy of state 2 -154.0264924894518
* S^2 of state 2 0.6411754942558433E-10
* Energy of state 3 -154.0244128722815
* S^2 of state 3 0.1418864936796258E-09
* Saved determinants 467176
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6056085 0.5045742 1.727302
# Total weight 0.6056085 0.5334539 2.227486
.. >>>>> [ RES MEM : 3.524818 GB ] [ VIRT MEM : 9.926460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.982821 s ] [ CPU TIME: 33902.981591 s ] <<<<< ..
* Number of generators 459044
.. >>>>> [ RES MEM : 3.524818 GB ] [ VIRT MEM : 9.926460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 496.984144 s ] [ CPU TIME: 33903.076827 s ] <<<<< ..
* Number of selectors 459044
* Number of comb teeth 100
* pt2_n_tasks_max 46
* PT2 Energy denominator -154.0891572700764
* PT2 Energy denominator -154.0264924894518
* PT2 Energy denominator -154.0244128722815
.. >>>>> [ RES MEM : 3.759525 GB ] [ VIRT MEM : 10.167389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.563891 s ] [ CPU TIME: 33938.922485 s ] <<<<< ..
* Number of generators 319808
.. >>>>> [ RES MEM : 3.759525 GB ] [ VIRT MEM : 10.167389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.564912 s ] [ CPU TIME: 33938.995412 s ] <<<<< ..
* Number of selectors 319808
* Number of comb teeth 100
* pt2_n_tasks_max 32
* Number of tasks 406483
* Number of fragmented tasks 15452
* Number of threads for PT2 72
* Memory (Gb) 5.227660552263260
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1759758326 0.996E-03 0.4377020620 0.0191152661 16.7101
4 -154.1755255183 0.820E-03 0.4343589616 0.0190492977 19.2379
6 -154.1751678253 0.573E-03 0.4323629590 0.0189625303 22.9437
8 -154.1751552798 0.768E-03 0.4317870150 0.0189866574 25.6579
10 -154.1753790266 0.629E-03 0.4341266062 0.0190158812 29.0919
13 -154.1756899291 0.479E-03 0.4369740102 0.0190378659 32.0034
15 -154.1757473962 0.413E-03 0.4373722047 0.0190394450 35.1400
18 -154.1756772496 0.336E-03 0.4368730910 0.0190236228 39.0113
20 -154.1758171911 0.333E-03 0.4369919041 0.0190806584 40.3019
21 -154.1757574990 0.323E-03 0.4363880575 0.0190753214 42.1930
25 -154.1757271768 0.328E-03 0.4360415071 0.0190726325 45.2459
27 -154.1756672872 0.317E-03 0.4357497995 0.0190665761 47.4229
28 -154.1756921522 0.306E-03 0.4361901423 0.0190580801 49.2549
30 -154.1756990878 0.285E-03 0.4362121408 0.0190593925 51.6188
32 -154.1757688084 0.277E-03 0.4366708099 0.0190711093 54.1649
33 -154.1758344558 0.276E-03 0.4372031861 0.0190772388 55.8849
35 -154.1758973636 0.275E-03 0.4374337546 0.0190956105 58.4120
37 -154.1759257970 0.261E-03 0.4373078585 0.0191094580 59.6162
40 -154.1760278122 0.252E-03 0.4375620491 0.0191401425 62.2204
42 -154.1760244100 0.240E-03 0.4374504245 0.0191428883 63.7979
43 -154.1760498087 0.236E-03 0.4375772104 0.0191491683 65.6069
47 -154.1760543199 0.201E-03 0.4376702547 0.0191527801 69.5719
49 -154.1760354143 0.197E-03 0.4375215382 0.0191510117 70.8480
51 -154.1760603406 0.190E-03 0.4374966547 0.0191600951 72.4259
55 -154.1760597577 0.182E-03 0.4375435230 0.0191613234 76.8609
62 -154.1760086061 0.171E-03 0.4372799565 0.0191501364 78.3629
63 -154.1760473044 0.173E-03 0.4376185638 0.0191541205 79.6079
65 -154.1760243688 0.169E-03 0.4374805480 0.0191507202 81.3139
67 -154.1760572149 0.176E-03 0.4378524785 0.0191504088 82.9559
70 -154.1760152495 0.174E-03 0.4376846962 0.0191408668 84.3784
76 -154.1760243381 0.164E-03 0.4375606741 0.0191449829 87.8535
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.787514 GB ] [ VIRT MEM : 10.291328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 587.659059 s ] [ CPU TIME: 40279.104963 s ] <<<<< ..
* Number of generators 362981
.. >>>>> [ RES MEM : 3.787514 GB ] [ VIRT MEM : 10.291328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 587.663004 s ] [ CPU TIME: 40279.385232 s ] <<<<< ..
* Number of selectors 362981
* Number of comb teeth 100
* pt2_n_tasks_max 37
* Number of tasks 461685
* Number of fragmented tasks 15097
* Number of threads for PT2 72
* Memory (Gb) 5.230959981195628
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1162316035 0.165E-02 0.4481181441 0.0200998363 20.2537
4 -154.1174969365 0.177E-02 0.4532218653 0.0204062785 24.5961
5 -154.1167495545 0.153E-02 0.4473959008 0.0203023419 26.7811
6 -154.1178895580 0.172E-02 0.4537103164 0.0205046862 28.6561
7 -154.1177273020 0.145E-02 0.4514415158 0.0205184026 32.7535
8 -154.1179417186 0.130E-02 0.4540509887 0.0204943519 35.1021
9 -154.1178946658 0.113E-02 0.4546925787 0.0204504920 36.6633
12 -154.1179961231 0.815E-03 0.4543016933 0.0205031077 41.2061
13 -154.1177491378 0.790E-03 0.4531164047 0.0204455443 44.3604
15 -154.1180232778 0.792E-03 0.4543539397 0.0205012227 48.9381
19 -154.1176815088 0.618E-03 0.4530069408 0.0204188679 52.7215
22 -154.1175044606 0.530E-03 0.4529133002 0.0203565657 55.9091
24 -154.1175980715 0.504E-03 0.4532567955 0.0203798807 57.6472
25 -154.1174987777 0.494E-03 0.4525587826 0.0203651545 59.3543
27 -154.1173941446 0.471E-03 0.4515861640 0.0203616691 62.6086
28 -154.1175322150 0.475E-03 0.4524888689 0.0203830748 64.4271
29 -154.1176147118 0.466E-03 0.4530456580 0.0203939604 67.0854
30 -154.1176628473 0.452E-03 0.4535127258 0.0204001060 69.5112
33 -154.1176263962 0.435E-03 0.4533364892 0.0203929194 72.4770
35 -154.1175738055 0.411E-03 0.4530320707 0.0203801340 75.9625
37 -154.1177001096 0.380E-03 0.4536974403 0.0204081671 79.4971
41 -154.1177056632 0.329E-03 0.4532596552 0.0204232091 83.1784
44 -154.1178024194 0.312E-03 0.4538381611 0.0204412426 85.9671
48 -154.1178582413 0.298E-03 0.4540373818 0.0204568125 90.0117
50 -154.1178214994 0.297E-03 0.4536049731 0.0204590352 94.7651
54 -154.1178524042 0.297E-03 0.4536594804 0.0204672346 97.2941
61 -154.1179140135 0.274E-03 0.4539841655 0.0204802414 99.3751
64 -154.1179841370 0.265E-03 0.4544793999 0.0204899862 100.6331
65 -154.1179490724 0.263E-03 0.4542588648 0.0204836046 103.8512
68 -154.1179237209 0.243E-03 0.4541443972 0.0204787655 104.9151
69 -154.1179491907 0.241E-03 0.4543787341 0.0204808348 108.3679
74 -154.1179843943 0.233E-03 0.4547828365 0.0204799343 109.9801
76 -154.1179956683 0.227E-03 0.4548271916 0.0204824855 111.3991
77 -154.1180039834 0.225E-03 0.4548426156 0.0204854019 112.8402
80 -154.1180905349 0.222E-03 0.4553964205 0.0204994775 116.3813
83 -154.1180318848 0.217E-03 0.4551527772 0.0204867171 118.0784
85 -154.1180927166 0.206E-03 0.4555032859 0.0204986078 120.3171
86 -154.1180752602 0.204E-03 0.4554165401 0.0204951305 122.2044
91 -154.1179799217 0.204E-03 0.4547569383 0.0204820807 126.4811
97 -154.1179871545 0.187E-03 0.4547042910 0.0204891757 127.6532
100 -154.1179824012 0.179E-03 0.4547025115 0.0204878533 129.7011
101 -154.1179785539 0.177E-03 0.4547299137 0.0204854208 131.1716
105 -154.1180427456 0.174E-03 0.4550189587 0.0204998361 132.3771
107 -154.1180498391 0.171E-03 0.4550860829 0.0204999123 133.8154
111 -154.1180392776 0.166E-03 0.4551126467 0.0204948501 135.0944
113 -154.1180724934 0.164E-03 0.4553651252 0.0204991904 137.8574
114 -154.1180696032 0.163E-03 0.4553097905 0.0205001512 138.9981
118 -154.1180846221 0.153E-03 0.4554322720 0.0205013746 140.1520
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.457577 GB ] [ VIRT MEM : 10.064075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 730.443191 s ] [ CPU TIME: 50404.912576 s ] <<<<< ..
* Number of generators 441490
.. >>>>> [ RES MEM : 3.457577 GB ] [ VIRT MEM : 10.064075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 730.444483 s ] [ CPU TIME: 50405.004697 s ] <<<<< ..
* Number of selectors 441490
* Number of comb teeth 100
* pt2_n_tasks_max 45
* Number of tasks 539162
* Number of fragmented tasks 14441
* Number of threads for PT2 72
* Memory (Gb) 5.236916170641780
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1051851167 0.227E-03 0.4238221678 0.0169961233 29.3920
4 -154.1051614912 0.287E-03 0.4224859561 0.0170435024 31.7413
5 -154.1046171095 0.621E-03 0.4182865156 0.0169790364 36.9293
6 -154.1044855333 0.535E-03 0.4159640759 0.0170072609 41.6872
7 -154.1042818884 0.529E-03 0.4136766340 0.0170097575 48.4304
9 -154.1046313113 0.553E-03 0.4164403915 0.0170245353 54.8442
12 -154.1044414789 0.511E-03 0.4140868838 0.0170378860 57.0923
13 -154.1043405645 0.480E-03 0.4140393254 0.0169987819 59.5054
14 -154.1044074104 0.449E-03 0.4146402149 0.0170030842 64.5520
15 -154.1043692822 0.420E-03 0.4141156505 0.0170058462 67.7683
19 -154.1043534447 0.359E-03 0.4136339810 0.0170117494 71.8883
20 -154.1044742476 0.359E-03 0.4141285764 0.0170390236 72.9587
22 -154.1045220891 0.329E-03 0.4146615326 0.0170359632 76.8171
25 -154.1045159524 0.296E-03 0.4143356801 0.0170418901 81.1533
27 -154.1045817258 0.278E-03 0.4146621510 0.0170560936 85.3550
29 -154.1046277542 0.263E-03 0.4145027664 0.0170820296 89.8203
30 -154.1046828581 0.268E-03 0.4147091838 0.0170971071 96.9321
34 -154.1046685362 0.251E-03 0.4144436054 0.0171017854 101.1133
35 -154.1046880882 0.244E-03 0.4147111293 0.0170996358 102.2715
37 -154.1047240559 0.233E-03 0.4150707231 0.0171048300 104.6473
39 -154.1048061554 0.229E-03 0.4154875012 0.0171245810 107.7181
42 -154.1047579122 0.224E-03 0.4153947460 0.0171124217 112.3383
43 -154.1047371358 0.220E-03 0.4151619338 0.0171123252 117.2293
46 -154.1046141471 0.218E-03 0.4141944180 0.0170960667 118.2610
49 -154.1045796390 0.218E-03 0.4138476177 0.0170967486 121.8614
50 -154.1046193598 0.217E-03 0.4139587736 0.0171076172 124.3158
51 -154.1047192293 0.215E-03 0.4146547494 0.0171227504 126.3723
53 -154.1047355774 0.207E-03 0.4150362631 0.0171157731 128.9436
55 -154.1047792905 0.204E-03 0.4154602053 0.0171162055 131.0783
58 -154.1047571283 0.183E-03 0.4155042261 0.0171057830 132.9621
61 -154.1047816970 0.174E-03 0.4156635911 0.0171122365 135.8843
63 -154.1047905320 0.170E-03 0.4157883866 0.0171130154 137.8873
67 -154.1047533558 0.166E-03 0.4155055346 0.0171083543 138.8953
68 -154.1047153307 0.168E-03 0.4152937226 0.0171012536 141.6743
69 -154.1046883139 0.168E-03 0.4151376977 0.0170967652 148.5383
74 -154.1046937534 0.160E-03 0.4152807980 0.0170954587 154.5554
75 -154.1047146088 0.160E-03 0.4153576368 0.0171009567 156.3889
84 -154.1047534951 0.145E-03 0.4156725990 0.0171041378 164.8656
91 -154.1046809055 0.134E-03 0.4150826417 0.0170975193 166.0492
95 -154.1046350417 0.135E-03 0.4147556018 0.0170900147 167.7854
97 -154.1046309800 0.135E-03 0.4147269623 0.0170891047 170.7781
100 -154.1046571781 0.131E-03 0.4148673646 0.0170939230 172.5102
========== ================= =========== =============== =============== =================
n_d = 809172
Using pt2-matching weight in selection
# PT2 weight 0.6056085 0.5045742 1.727302
# Total weight 0.6056085 0.5334539 2.227486
.. >>>>> [ RES MEM : 3.469910 GB ] [ VIRT MEM : 9.914017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 905.939650 s ] [ CPU TIME: 62821.363975 s ] <<<<< ..
* Number of generators 459044
.. >>>>> [ RES MEM : 3.469910 GB ] [ VIRT MEM : 9.914017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 905.940978 s ] [ CPU TIME: 62821.458675 s ] <<<<< ..
* Number of selectors 459044
* Number of comb teeth 100
* pt2_n_tasks_max 46
Using pt2-matching weight in selection
# PT2 weight 0.5294966 0.9430400 1.057041
# Total weight 0.5294966 0.9970156 1.363135
* Correlation ratio 0.8517655714771707
Summary at N_det = 467176
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.08915727 -154.02649249 -154.02441287
# Excit. (au) 0.00000000 0.06266478 0.06474440
# Excit. (eV) 0.00000000 1.70519620 1.76178549
# PT2 -0.08686707 0.00016369 -0.09157613 0.00014959 -0.08024431 0.00013097
# rPT2 -0.08523524 0.00016062 -0.08973708 0.00014658 -0.07889567 0.00012877
#
# E+PT2 -154.17602434 0.00016369 -154.11806861 0.00014959 -154.10465718 0.00013097
# E+rPT2 -154.17439251 0.00016062 -154.11622957 0.00014658 -154.10330854 0.00012877
# Excit. (au) 0.00000000 0.00023150 0.05795572 0.00022175 0.07136716 0.00020964
# Excit. (eV) 0.00000000 0.00629930 1.57705618 0.00603400 1.94200010 0.00570451
# ============ ============================= ============================= =============================
N_det = 467176
N_states = 3
N_sop = 50490
* State 1
< S^2 > = -2.074824978972894E-012
E = -154.089157270076
Variance = 0.437560674064362
PT norm = 0.138365396340916
PT2 = -8.686706803819287E-002
rPT2 = -8.523524081001745E-002
E+PT2 = -154.176024338115 +/- 1.636917314243414E-004
E+rPT2 = -154.174392510886 +/- 1.606167269330194E-004
* State 2
< S^2 > = 6.411754942558433E-011
E = -154.026492489452
Variance = 0.455478241125507
PT norm = 0.143156372574262
PT2 = -9.157612512147947E-002
rPT2 = -8.973707618485374E-002
E+PT2 = -154.118068614573 +/- 1.495859954903420E-004
E+rPT2 = -154.116229565637 +/- 1.465819814465539E-004
* State 3
< S^2 > = 1.418864936796258E-010
E = -154.024412872282
Variance = 0.414867364579334
PT norm = 0.130743730301099
PT2 = -8.024430583211305E-002
rPT2 = -7.889566933444724E-002
E+PT2 = -154.104657178114 +/- 1.309681620146883E-004
E+rPT2 = -154.103308541616 +/- 1.287670283455310E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.266478062457281E-002 1.70519620101580
Delta E = 6.474439779483987E-002 1.76178548869801
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.795572354128622E-002 1.57705618091593
Delta E = 7.136716000091971E-002 1.94200009794872
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.816294524973387E-002 1.58269497301719
Delta E = 7.108396927040417E-002 1.93429408265552
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.746207912861
Vee = 149.184024424103
Vecp = 0.000000000000000E+000
T = 154.023206611636
State 2
---------
Vnn = 99.4498196070447
Ven = -556.297358241272
Vee = 148.894510266503
Vecp = 0.000000000000000E+000
T = 153.926535878272
State 3
---------
Vnn = 99.4498196070447
Ven = -556.272300983075
Vee = 148.892436166828
Vecp = 0.000000000000000E+000
T = 153.905632336921
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0978 -154.20600078
-0.1131 -154.19800141
-0.2159 -154.18894122
-0.2352 -154.18944079
-0.3323 -154.18806075
-0.3964 -154.18739554
-0.4015 -154.21062496
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1040 -154.15126759 0.05473319 1.48936654
-0.1170 -154.14347892 0.05452249 1.48363307
-0.1876 -154.14715754 0.04178367 1.13699206
-0.2527 -154.12969460 0.05974619 1.62577734
-0.3216 -154.13272924 0.05533151 1.50564774
-0.3887 -154.13150112 0.05589442 1.52096524
-0.4642 -154.12895140 0.08167356 2.22245168
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0979 -154.12504962 0.08095115 2.20279397
-0.1669 -154.11771182 0.08028959 2.18479176
-0.2189 -154.10805297 0.08088824 2.20108203
-0.2795 -154.11424859 0.07519220 2.04608487
-0.3415 -154.10958366 0.07847709 2.13547131
-0.4220 -154.10880439 0.07859115 2.13857486
-0.4525 -154.14776900 0.06285596 1.71039834
=========== =================== =================== ===================
* Number of unique beta determinants 114161
* Number of unique alpha determinants 114161
.. >>>>> [ RES MEM : 3.674305 GB ] [ VIRT MEM : 10.077389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 924.514204 s ] [ CPU TIME: 64131.646303 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 1124218
* Number of threads for diagonalization 72
* Memory(Gb) 1.828315563499928
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.0500379924 0.016704 0.179E-01 -153.9894033669 0.017549 0.189E-01 -153.9174148654 0.053992 0.478E-01
2 -154.0996232542 0.000364 0.906E-03 -154.0392600109 0.000486 0.143E-02 -154.0284407295 0.001352 0.162E-02
3 -154.1009276147 0.000033 0.126E-03 -154.0409208939 0.000056 0.249E-03 -154.0315155390 0.000105 0.256E-03
4 -154.1012127921 0.000007 0.450E-04 -154.0414353310 0.000017 0.849E-04 -154.0317722645 0.000013 0.566E-04
5 -154.1012759767 0.000002 0.471E-05 -154.0415616497 0.000007 0.980E-05 -154.0318495621 0.000005 0.215E-04
6 -154.1012835554 0.000000 0.440E-06 -154.0415765939 0.000001 0.102E-05 -154.0318847517 0.000005 0.342E-05
7 -154.1012844296 0.000000 0.473E-07 -154.0415782755 0.000000 0.104E-06 -154.0318924539 0.000002 0.498E-06
8 -154.1012845105 0.000000 0.372E-08 -154.0415784380 0.000000 0.721E-08 -154.0318932786 0.000002 0.405E-07
9 -154.1012845177 0.000000 0.584E-09 -154.0415784531 0.000000 0.226E-08 -154.0318933477 0.000002 0.205E-07
10 -154.1012845175 0.000000 0.196E-08 -154.0415784562 0.000000 0.573E-09 -154.0318932911 0.000001 0.931E-07
11 -154.1012845186 0.000000 0.160E-09 -154.0415784574 0.000000 0.154E-09 -154.0318932814 0.000000 0.674E-08
12 -154.1012845189 0.000000 0.192E-10 -154.0415784576 0.000000 0.151E-10 -154.0318932918 0.000000 0.827E-09
13 -154.1012845190 0.000000 0.319E-11 -154.0415784577 0.000000 0.117E-11 -154.0318932934 0.000000 0.161E-09
14 -154.1012845190 0.000000 0.491E-12 -154.0415784577 0.000000 0.871E-13 -154.0318932938 0.000000 0.303E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.060085 GB ] [ VIRT MEM : 11.460812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1167.750548 s ] [ CPU TIME: 80816.243093 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.803864 GB ] [ VIRT MEM : 10.203476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1167.914833 s ] [ CPU TIME: 80824.304229 s ] <<<<< ..
* Energy of state 1 -154.1012845189673
* S^2 of state 1 0.2292101171401984E-10
* Energy of state 2 -154.0415784576743
* S^2 of state 2 0.1155996932940596E-10
* Energy of state 3 -154.0318932937779
* S^2 of state 3 0.1256686956104520E-09
* Saved determinants 1124218
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5294966 0.9430400 1.057041
# Total weight 0.5294966 1.032951 1.264961
.. >>>>> [ RES MEM : 3.600193 GB ] [ VIRT MEM : 9.997974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1190.131945 s ] [ CPU TIME: 81102.412037 s ] <<<<< ..
* Number of generators 1101924
.. >>>>> [ RES MEM : 3.600193 GB ] [ VIRT MEM : 9.997974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1190.134754 s ] [ CPU TIME: 81102.610981 s ] <<<<< ..
* Number of selectors 1101924
* Number of comb teeth 100
* pt2_n_tasks_max 111
* PT2 Energy denominator -154.1012845189673
* PT2 Energy denominator -154.0415784576743
* PT2 Energy denominator -154.0318932937779
.. >>>>> [ RES MEM : 4.199543 GB ] [ VIRT MEM : 10.604450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1191.533671 s ] [ CPU TIME: 81180.721399 s ] <<<<< ..
* Number of generators 740274
.. >>>>> [ RES MEM : 4.199543 GB ] [ VIRT MEM : 10.604450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1191.535649 s ] [ CPU TIME: 81180.863890 s ] <<<<< ..
* Number of selectors 740274
* Number of comb teeth 100
* pt2_n_tasks_max 75
* Number of tasks 933807
* Number of fragmented tasks 17990
* Number of threads for PT2 72
* Memory (Gb) 9.661703511998057
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1790435761 0.358E-03 0.4110986332 0.0161669468 38.9471
4 -154.1795888224 0.644E-03 0.4136591294 0.0162990420 40.6621
5 -154.1798899911 0.554E-03 0.4146154440 0.0163665157 48.8720
6 -154.1797340267 0.475E-03 0.4122284599 0.0163779194 55.2891
8 -154.1796774442 0.383E-03 0.4111691537 0.0164098927 61.3092
9 -154.1794025591 0.440E-03 0.4091455030 0.0163673569 68.1100
12 -154.1794604076 0.448E-03 0.4095179964 0.0163838108 71.0731
13 -154.1793559352 0.425E-03 0.4089973944 0.0163634537 74.2222
14 -154.1796527938 0.496E-03 0.4109815801 0.0164054870 82.0184
17 -154.1795631574 0.458E-03 0.4103250780 0.0163837317 83.0329
18 -154.1796433731 0.439E-03 0.4110003009 0.0163953383 88.5101
19 -154.1795737796 0.421E-03 0.4108492487 0.0163797575 91.3640
20 -154.1794810201 0.413E-03 0.4102177828 0.0163626515 93.7221
23 -154.1794234580 0.373E-03 0.4096305592 0.0163628317 97.3040
24 -154.1794983812 0.365E-03 0.4100905620 0.0163758069 101.3243
25 -154.1794997229 0.350E-03 0.4101745296 0.0163748041 104.6120
26 -154.1795720504 0.341E-03 0.4106051964 0.0163864936 106.5580
27 -154.1795889125 0.328E-03 0.4103304840 0.0164011497 108.3221
28 -154.1795242612 0.323E-03 0.4098103620 0.0163943534 111.2670
29 -154.1796050987 0.322E-03 0.4101834900 0.0164095960 115.9160
30 -154.1795516293 0.315E-03 0.4097748829 0.0164014757 118.5166
31 -154.1795004220 0.306E-03 0.4092324887 0.0164018050 121.7968
33 -154.1795361302 0.304E-03 0.4091516460 0.0164191921 127.2601
34 -154.1794578126 0.306E-03 0.4086501531 0.0164079092 132.0261
37 -154.1795422663 0.291E-03 0.4089545269 0.0164266514 133.4907
38 -154.1794915435 0.287E-03 0.4085873177 0.0164188070 135.4770
39 -154.1795063564 0.280E-03 0.4084972808 0.0164257648 138.6401
40 -154.1795483087 0.276E-03 0.4085843620 0.0164385605 140.4531
42 -154.1795373363 0.270E-03 0.4084030489 0.0164408179 145.9140
43 -154.1795979867 0.270E-03 0.4086514344 0.0164548534 155.0490
47 -154.1796460574 0.263E-03 0.4085620008 0.0164743323 157.3364
49 -154.1796778381 0.261E-03 0.4088749316 0.0164754014 158.5801
51 -154.1797054684 0.246E-03 0.4090956598 0.0164789501 163.9930
53 -154.1796757559 0.238E-03 0.4090061734 0.0164709781 166.8092
54 -154.1796538594 0.235E-03 0.4089039836 0.0164651250 172.6853
58 -154.1797155213 0.219E-03 0.4096276998 0.0164636479 174.2551
62 -154.1796280743 0.214E-03 0.4090355827 0.0164502630 175.2951
63 -154.1796813079 0.217E-03 0.4094006261 0.0164571403 178.2080
65 -154.1796902001 0.217E-03 0.4093294581 0.0164622315 180.5160
67 -154.1797272271 0.202E-03 0.4093632003 0.0164766408 183.1631
68 -154.1797568514 0.201E-03 0.4097047924 0.0164784270 185.0681
69 -154.1797556143 0.198E-03 0.4096830517 0.0164786166 188.9180
71 -154.1797248269 0.197E-03 0.4095069254 0.0164732197 192.9411
75 -154.1797226756 0.183E-03 0.4096630548 0.0164671197 194.9762
77 -154.1797430545 0.179E-03 0.4097912969 0.0164712589 197.9941
80 -154.1797058128 0.175E-03 0.4096371244 0.0164629167 202.3501
81 -154.1796917317 0.173E-03 0.4095551519 0.0164601371 203.7912
85 -154.1797102613 0.162E-03 0.4096698669 0.0164639253 206.6866
86 -154.1797315710 0.161E-03 0.4098404479 0.0164658183 209.2041
90 -154.1798016676 0.167E-03 0.4103439298 0.0164753238 211.2721
91 -154.1798254675 0.167E-03 0.4105002921 0.0164790421 215.1071
93 -154.1798175171 0.164E-03 0.4103590212 0.0164816915 217.0079
95 -154.1798133403 0.163E-03 0.4105075029 0.0164762085 220.9230
96 -154.1798496447 0.166E-03 0.4107893215 0.0164804967 222.8841
97 -154.1798762262 0.166E-03 0.4109619827 0.0164847624 225.8099
103 -154.1798457834 0.152E-03 0.4108517185 0.0164777224 232.2377
104 -154.1798354366 0.151E-03 0.4107471129 0.0164770954 239.1536
119 -154.1798731873 0.134E-03 0.4109231142 0.0164852564 240.5060
120 -154.1798713354 0.133E-03 0.4109398317 0.0164840614 245.2546
122 -154.1798640176 0.131E-03 0.4108890905 0.0164830176 249.3545
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.529140 GB ] [ VIRT MEM : 11.304482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1447.197127 s ] [ CPU TIME: 99227.895740 s ] <<<<< ..
* Number of generators 732924
.. >>>>> [ RES MEM : 4.529140 GB ] [ VIRT MEM : 11.304482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1447.199104 s ] [ CPU TIME: 99228.038329 s ] <<<<< ..
* Number of selectors 732924
* Number of comb teeth 100
* pt2_n_tasks_max 74
* Number of tasks 916345
* Number of fragmented tasks 18217
* Number of threads for PT2 72
* Memory (Gb) 9.661135842949152
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1243093265 0.173E-02 0.4282810546 0.0175075644 39.2586
4 -154.1237052174 0.134E-02 0.4256002232 0.0173692497 45.2216
5 -154.1233097159 0.109E-02 0.4247550045 0.0172425272 47.2056
6 -154.1233458117 0.859E-03 0.4258260457 0.0172253282 56.5104
8 -154.1230090582 0.954E-03 0.4236684271 0.0171734961 68.0312
9 -154.1230766524 0.864E-03 0.4237670372 0.0172006880 71.6536
13 -154.1235681828 0.639E-03 0.4268366878 0.0172833722 77.9770
15 -154.1230990638 0.629E-03 0.4238527807 0.0172034548 81.4238
17 -154.1231880821 0.575E-03 0.4240379258 0.0172371729 84.8306
18 -154.1229962353 0.576E-03 0.4231399315 0.0171934808 87.4516
19 -154.1229168578 0.567E-03 0.4226952535 0.0171788397 91.8970
20 -154.1227663565 0.559E-03 0.4216657552 0.0171550329 95.8906
21 -154.1226561095 0.543E-03 0.4212525681 0.0171268245 98.9366
23 -154.1226906335 0.500E-03 0.4218143529 0.0171156985 102.1627
24 -154.1227129238 0.479E-03 0.4220771134 0.0171194448 106.0367
27 -154.1227265694 0.427E-03 0.4222713046 0.0171171844 111.9733
29 -154.1227776124 0.400E-03 0.4222127068 0.0171375397 120.0936
31 -154.1229964433 0.404E-03 0.4237150413 0.0171672484 124.2771
32 -154.1229251934 0.397E-03 0.4232096023 0.0171612107 126.3839
34 -154.1228040245 0.367E-03 0.4223244981 0.0171435496 129.9147
35 -154.1228731044 0.363E-03 0.4227765456 0.0171557204 132.5526
36 -154.1229015268 0.354E-03 0.4228702741 0.0171626227 134.5486
37 -154.1228495719 0.347E-03 0.4225720023 0.0171531589 139.1358
40 -154.1228716578 0.336E-03 0.4226704941 0.0171591309 141.7286
41 -154.1229234311 0.332E-03 0.4230107941 0.0171677846 147.9256
43 -154.1227396915 0.359E-03 0.4219988384 0.0171322771 155.9762
47 -154.1228627254 0.330E-03 0.4230022323 0.0171472514 161.8386
51 -154.1228114067 0.305E-03 0.4229097669 0.0171327429 166.9976
54 -154.1227745229 0.299E-03 0.4224835219 0.0171304540 170.7146
58 -154.1227243000 0.276E-03 0.4222855333 0.0171193056 173.7547
59 -154.1227812662 0.278E-03 0.4226420991 0.0171289088 174.9257
62 -154.1227402988 0.265E-03 0.4223913811 0.0171231689 181.3517
63 -154.1227353014 0.249E-03 0.4223985646 0.0171190365 185.8836
71 -154.1226367182 0.218E-03 0.4217846487 0.0171021177 195.7967
78 -154.1226418692 0.209E-03 0.4216888258 0.0171093349 200.8206
80 -154.1226480364 0.204E-03 0.4217313545 0.0171094799 209.9977
86 -154.1225422152 0.191E-03 0.4211319103 0.0170885612 211.8100
91 -154.1225327532 0.185E-03 0.4211726496 0.0170842293 215.8131
93 -154.1225459206 0.182E-03 0.4212860014 0.0170851556 218.7416
95 -154.1225638383 0.179E-03 0.4214976916 0.0170845257 221.7887
97 -154.1225751002 0.175E-03 0.4217013168 0.0170830699 224.9017
103 -154.1225541805 0.170E-03 0.4215077913 0.0170821815 227.0583
104 -154.1225551245 0.168E-03 0.4214569071 0.0170844710 234.5417
111 -154.1226471245 0.168E-03 0.4218672816 0.0171049340 236.5576
114 -154.1226697671 0.166E-03 0.4219767873 0.0171105392 240.9258
115 -154.1226653044 0.165E-03 0.4219610181 0.0171089996 242.3316
120 -154.1226886458 0.155E-03 0.4219753191 0.0171179662 247.5766
121 -154.1227250232 0.158E-03 0.4221770016 0.0171247611 250.2700
123 -154.1227118342 0.156E-03 0.4220816870 0.0171229918 252.0638
128 -154.1227306800 0.153E-03 0.4222471122 0.0171253224 259.6076
136 -154.1227514304 0.152E-03 0.4222073017 0.0171339322 262.7734
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.522438 GB ] [ VIRT MEM : 11.067730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1717.114135 s ] [ CPU TIME: 118263.079696 s ] <<<<< ..
* Number of generators 934641
.. >>>>> [ RES MEM : 4.522438 GB ] [ VIRT MEM : 11.067730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1717.116467 s ] [ CPU TIME: 118263.245446 s ] <<<<< ..
* Number of selectors 934641
* Number of comb teeth 100
* pt2_n_tasks_max 94
* Number of tasks 1110649
* Number of fragmented tasks 15286
* Number of threads for PT2 72
* Memory (Gb) 9.676417157314718
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1057228094 0.371E-03 0.3917950977 0.0152066684 57.9651
4 -154.1063430174 0.796E-03 0.3953777291 0.0153133832 80.1703
6 -154.1060987541 0.514E-03 0.3934487065 0.0152626089 89.2136
8 -154.1063211202 0.457E-03 0.3960508710 0.0152594430 94.3688
9 -154.1065097847 0.409E-03 0.3968591217 0.0153093996 104.9460
12 -154.1068871700 0.408E-03 0.3990229524 0.0153840068 116.2620
13 -154.1071494312 0.460E-03 0.4003008929 0.0154377438 120.9631
15 -154.1074209555 0.438E-03 0.4014070411 0.0155054086 129.9696
17 -154.1074047056 0.399E-03 0.4011782914 0.0155173908 132.7262
18 -154.1074651220 0.381E-03 0.4019383276 0.0155137486 138.5192
19 -154.1073127220 0.381E-03 0.4015498681 0.0154686118 142.0371
20 -154.1072108166 0.375E-03 0.4005195390 0.0154647373 146.5121
21 -154.1072171459 0.357E-03 0.4008276395 0.0154555796 148.3557
24 -154.1070534578 0.331E-03 0.4002689504 0.0154094958 152.2703
25 -154.1071007543 0.321E-03 0.4008050015 0.0154102681 164.1153
28 -154.1067948783 0.360E-03 0.3988374677 0.0153620669 187.1441
31 -154.1069735061 0.337E-03 0.3995052194 0.0154049103 191.3475
34 -154.1067989578 0.354E-03 0.3986165641 0.0153681471 200.1011
36 -154.1068790253 0.339E-03 0.3993807469 0.0153747139 206.6341
40 -154.1069330859 0.309E-03 0.3994926003 0.0153891558 212.6161
42 -154.1068981110 0.305E-03 0.3994809703 0.0153777420 217.9151
43 -154.1069746986 0.307E-03 0.3999827997 0.0153905638 221.9441
47 -154.1069670449 0.279E-03 0.3998101167 0.0153889305 230.2231
49 -154.1068998100 0.258E-03 0.3993449815 0.0153785935 235.7352
50 -154.1068650465 0.255E-03 0.3990680620 0.0153750690 239.5861
52 -154.1068037767 0.254E-03 0.3987638799 0.0153644430 241.6120
54 -154.1067439576 0.248E-03 0.3984284885 0.0153515396 245.3831
58 -154.1067002046 0.236E-03 0.3981453935 0.0153446893 256.9821
60 -154.1066427573 0.229E-03 0.3977587435 0.0153367799 261.0677
63 -154.1066421486 0.229E-03 0.3974750910 0.0153445275 262.4382
64 -154.1066871217 0.230E-03 0.3978242359 0.0153509496 266.0129
69 -154.1066950861 0.217E-03 0.3977112276 0.0153555078 274.6133
74 -154.1066956814 0.219E-03 0.3976722129 0.0153578296 289.3275
78 -154.1066328234 0.213E-03 0.3970393366 0.0153555946 291.7680
80 -154.1066598630 0.209E-03 0.3973873056 0.0153541804 311.4891
91 -154.1065812600 0.200E-03 0.3966268580 0.0153523361 313.0811
95 -154.1064968947 0.191E-03 0.3960259788 0.0153399639 319.7480
97 -154.1064774371 0.188E-03 0.3959262219 0.0153362343 327.8682
103 -154.1064289541 0.172E-03 0.3956508788 0.0153268333 333.2512
109 -154.1064854829 0.169E-03 0.3960000023 0.0153360857 338.1508
113 -154.1064788750 0.157E-03 0.3960030863 0.0153343206 342.6561
118 -154.1064976045 0.154E-03 0.3960708827 0.0153387759 349.0531
120 -154.1064943937 0.154E-03 0.3960700591 0.0153372141 356.7908
123 -154.1064767246 0.151E-03 0.3959834893 0.0153331721 362.9093
124 -154.1064677460 0.150E-03 0.3959328975 0.0153317241 366.0677
127 -154.1064568337 0.140E-03 0.3958765135 0.0153296747 371.2091
128 -154.1064645533 0.139E-03 0.3959137326 0.0153313407 374.9431
129 -154.1064569287 0.138E-03 0.3958445131 0.0153305423 385.9488
142 -154.1065253002 0.127E-03 0.3963077857 0.0153395995 391.9820
148 -154.1064887870 0.122E-03 0.3960682360 0.0153342370 396.8377
153 -154.1064840705 0.121E-03 0.3961329705 0.0153310615 401.4971
158 -154.1064497774 0.118E-03 0.3959463148 0.0153241580 408.2490
========== ================= =========== =============== =============== =================
n_d = 1947202
Using pt2-matching weight in selection
# PT2 weight 0.5294966 0.9430400 1.057041
# Total weight 0.5294966 1.032951 1.264961
.. >>>>> [ RES MEM : 4.302559 GB ] [ VIRT MEM : 11.013962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2131.772282 s ] [ CPU TIME: 147476.877958 s ] <<<<< ..
* Number of generators 1101924
.. >>>>> [ RES MEM : 4.302559 GB ] [ VIRT MEM : 11.013962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2131.775053 s ] [ CPU TIME: 147477.074714 s ] <<<<< ..
* Number of selectors 1101924
* Number of comb teeth 100
* pt2_n_tasks_max 111
Using pt2-matching weight in selection
# PT2 weight 0.9689726 1.748029 0.5903912
# Total weight 0.9689726 1.914689 0.7065207
* Correlation ratio 0.8665164302843845
Summary at N_det = 1124218
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.10128452 -154.04157846 -154.03189329
# Excit. (au) 0.00000000 0.05970606 0.06939123
# Excit. (eV) 0.00000000 1.62468532 1.88823215
# PT2 -0.07858937 0.00012940 -0.08117499 0.00015072 -0.07458611 0.00011941
# rPT2 -0.07731502 0.00012730 -0.07980747 0.00014818 -0.07346022 0.00011761
#
# E+PT2 -154.17987389 0.00012940 -154.12275345 0.00015072 -154.10647941 0.00011941
# E+rPT2 -154.17859954 0.00012730 -154.12138592 0.00014818 -154.10535351 0.00011761
# Excit. (au) 0.00000000 0.00018300 0.05712044 0.00019865 0.07339448 0.00017608
# Excit. (eV) 0.00000000 0.00497979 1.55432699 0.00540549 1.99716640 0.00479135
# ============ ============================= ============================= =============================
N_det = 1124218
N_states = 3
N_sop = 97141
* State 1
< S^2 > = 2.292101171401984E-011
E = -154.101284518967
Variance = 0.411017540824353
PT norm = 0.128384349668655
PT2 = -7.858937023287962E-002
rPT2 = -7.731502219115451E-002
E+PT2 = -154.179873889200 +/- 1.294031739017636E-004
E+rPT2 = -154.178599541158 +/- 1.273048661946771E-004
* State 2
< S^2 > = 1.155996932940596E-011
E = -154.041578457674
Variance = 0.422186171210955
PT norm = 0.130901870076614
PT2 = -8.117499004335439E-002
rPT2 = -7.980746521737175E-002
E+PT2 = -154.122753447718 +/- 1.507180149627375E-004
E+rPT2 = -154.121385922892 +/- 1.481789246952267E-004
* State 3
< S^2 > = 1.256686956104520E-010
E = -154.031893293778
Variance = 0.396213832561149
PT norm = 0.123800409390172
PT2 = -7.458611195152694E-002
rPT2 = -7.346022083815611E-002
E+PT2 = -154.106479405729 +/- 1.194091930030556E-004
E+rPT2 = -154.105353514616 +/- 1.176066892159659E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.970606129298517E-002 1.62468531573367
Delta E = 6.939122518937779E-002 1.88823215205448
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.712044148251040E-002 1.55432698950721
Delta E = 7.339448347073048E-002 1.99716640100597
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.721361826675775E-002 1.55686245994113
Delta E = 7.324602654239243E-002 1.99312668064481
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.860261105522
Vee = 149.251673799817
Vecp = 0.000000000000000E+000
T = 154.057483179694
State 2
---------
Vnn = 99.4498196070447
Ven = -556.503715560171
Vee = 149.030162707275
Vecp = 0.000000000000000E+000
T = 153.982154788178
State 3
---------
Vnn = 99.4498196070447
Ven = -556.403399775448
Vee = 148.986484408924
Vecp = 0.000000000000000E+000
T = 153.935202465701
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0852 -154.21966743
-0.0978 -154.21131253
-0.1131 -154.20344702
-0.2159 -154.19138903
-0.2352 -154.19153928
-0.3323 -154.18992637
-0.3964 -154.18911050
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0897 -154.16282922 0.05683821 1.54664705
-0.1040 -154.15618347 0.05512906 1.50013882
-0.1170 -154.14952676 0.05392026 1.46724561
-0.1876 -154.14844762 0.04294141 1.16849568
-0.2527 -154.13326864 0.05827063 1.58562528
-0.3216 -154.13508970 0.05483667 1.49218247
-0.3887 -154.13370829 0.05540222 1.50757168
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0789 -154.13299138 0.08667605 2.35857644
-0.0979 -154.12661042 0.08470211 2.30486270
-0.1669 -154.11912736 0.08431966 2.29445573
-0.2189 -154.11076377 0.08062525 2.19392567
-0.2795 -154.11525700 0.07628227 2.07574717
-0.3415 -154.11136850 0.07855788 2.13766953
-0.4220 -154.11048347 0.07862703 2.13955137
=========== =================== =================== ===================
* Number of unique beta determinants 254631
* Number of unique alpha determinants 254631
.. >>>>> [ RES MEM : 4.139801 GB ] [ VIRT MEM : 10.798645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2199.506384 s ] [ CPU TIME: 152178.816531 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 2836061
* Number of threads for diagonalization 72
* Memory(Gb) 4.513537660241127
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9947569047 0.060452 0.631E-01 -153.9522807158 0.059710 0.664E-01 -153.9054985727 0.062875 0.564E-01
2 -154.1005798304 0.004232 0.503E-02 -154.0444252583 0.004207 0.522E-02 -154.0322501590 0.001462 0.177E-02
3 -154.1099127479 0.001007 0.550E-03 -154.0517707731 0.001119 0.650E-03 -154.0360650360 0.000128 0.169E-03
4 -154.1112489214 0.000047 0.128E-03 -154.0529628970 0.000102 0.241E-03 -154.0363116000 0.000020 0.378E-04
5 -154.1114498572 0.000024 0.237E-04 -154.0532823653 0.000041 0.497E-04 -154.0363600345 0.000004 0.179E-04
6 -154.1114868828 0.000013 0.596E-05 -154.0533668728 0.000024 0.159E-04 -154.0363847770 0.000006 0.434E-05
7 -154.1114949829 0.000003 0.884E-06 -154.0533865615 0.000007 0.183E-05 -154.0363955076 0.000003 0.120E-05
8 -154.1114968510 0.000001 0.257E-06 -154.0533904109 0.000002 0.491E-06 -154.0363972972 0.000003 0.167E-06
9 -154.1114973181 0.000000 0.381E-07 -154.0533911255 0.000001 0.820E-07 -154.0363974999 0.000002 0.126E-06
10 -154.1114973929 0.000000 0.508E-08 -154.0533912401 0.000001 0.279E-07 -154.0363975074 0.000002 0.754E-07
11 -154.1114974006 0.000000 0.135E-08 -154.0533912497 0.000000 0.150E-07 -154.0363974832 0.000001 0.570E-07
12 -154.1114974020 0.000000 0.410E-09 -154.0533912485 0.000000 0.522E-08 -154.0363974598 0.000000 0.202E-07
13 -154.1114974026 -0.000000 0.588E-10 -154.0533912535 0.000000 0.770E-09 -154.0363974735 0.000000 0.289E-08
14 -154.1114974028 -0.000000 0.628E-11 -154.0533912549 0.000000 0.904E-10 -154.0363974785 0.000000 0.355E-09
1 -154.1114974028 0.000000 0.628E-11 -154.0533912549 0.000000 0.904E-10 -154.0363974785 0.000000 0.355E-09
2 -154.1114974028 0.000000 0.130E-11 -154.0533912550 0.000000 0.201E-10 -154.0363974791 0.000000 0.822E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 7.893471 GB ] [ VIRT MEM : 14.554661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3236.926777 s ] [ CPU TIME: 223320.252522 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.723988 GB ] [ VIRT MEM : 11.384239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3237.301943 s ] [ CPU TIME: 223328.267251 s ] <<<<< ..
* Energy of state 1 -154.1114974027677
* S^2 of state 1 0.3767956514353963E-11
* Energy of state 2 -154.0533912550371
* S^2 of state 2 0.7235428220854335E-10
* Energy of state 3 -154.0363974791193
* S^2 of state 3 0.3377253615930494E-09
* Saved determinants 2836061
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9689726 1.748029 0.5903912
# Total weight 0.9689726 1.990495 0.6469175
.. >>>>> [ RES MEM : 4.046288 GB ] [ VIRT MEM : 10.706165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3293.616485 s ] [ CPU TIME: 223950.354419 s ] <<<<< ..
* Number of generators 2775803
.. >>>>> [ RES MEM : 4.046288 GB ] [ VIRT MEM : 10.706165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3293.622875 s ] [ CPU TIME: 223950.807444 s ] <<<<< ..
* Number of selectors 2775803
* Number of comb teeth 100
* pt2_n_tasks_max 278
* PT2 Energy denominator -154.1114974027677
* PT2 Energy denominator -154.0533912550371
* PT2 Energy denominator -154.0363974791193
.. >>>>> [ RES MEM : 5.634151 GB ] [ VIRT MEM : 12.306622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3296.567241 s ] [ CPU TIME: 224070.560200 s ] <<<<< ..
* Number of generators 2062020
.. >>>>> [ RES MEM : 5.634151 GB ] [ VIRT MEM : 12.306622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3296.572048 s ] [ CPU TIME: 224070.906048 s ] <<<<< ..
* Number of selectors 2062020
* Number of comb teeth 100
* pt2_n_tasks_max 207
* Number of tasks 2532693
* Number of fragmented tasks 20439
* Number of threads for PT2 72
* Memory (Gb) 10.42460094913840
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1835233707 0.287E-03 0.3899846625 0.0144811198 157.1851
4 -154.1845385453 0.112E-02 0.3977976106 0.0146163447 186.9778
5 -154.1841997410 0.922E-03 0.3951478640 0.0145740764 197.2402
6 -154.1844312558 0.782E-03 0.3959612526 0.0146369442 219.5107
7 -154.1842423304 0.684E-03 0.3945048753 0.0146081450 230.1208
8 -154.1840388594 0.670E-03 0.3936670395 0.0145511316 264.4468
11 -154.1836132622 0.632E-03 0.3919236841 0.0144506010 289.8407
13 -154.1834545053 0.540E-03 0.3910522277 0.0144300267 304.3629
14 -154.1832576289 0.565E-03 0.3902484373 0.0143884551 327.1783
15 -154.1831036976 0.548E-03 0.3890379626 0.0143669001 371.3978
18 -154.1829662713 0.522E-03 0.3884233459 0.0143408669 376.3377
19 -154.1829382053 0.479E-03 0.3881959627 0.0143365732 400.9779
20 -154.1827988718 0.475E-03 0.3871470749 0.0143190470 410.3609
23 -154.1828706509 0.414E-03 0.3874070531 0.0143357115 416.2407
24 -154.1829459300 0.404E-03 0.3878259372 0.0143487059 424.1979
25 -154.1829751291 0.388E-03 0.3878242925 0.0143593112 427.9988
26 -154.1828478402 0.375E-03 0.3872172010 0.0143316572 458.0744
27 -154.1828426431 0.361E-03 0.3870078948 0.0143386067 467.7899
28 -154.1827757888 0.354E-03 0.3864611817 0.0143337611 473.2581
29 -154.1828241785 0.345E-03 0.3869119324 0.0143375348 494.0018
30 -154.1828461988 0.334E-03 0.3870547738 0.0143406546 510.0468
31 -154.1828453693 0.323E-03 0.3871909142 0.0143358590 516.4047
33 -154.1829785991 0.302E-03 0.3876471046 0.0143714071 531.4285
34 -154.1829245400 0.298E-03 0.3872850165 0.0143637935 549.3148
35 -154.1828431402 0.301E-03 0.3866828949 0.0143528424 575.6547
39 -154.1827939845 0.269E-03 0.3861031958 0.0143487244 579.1148
40 -154.1828588658 0.270E-03 0.3864188319 0.0143604648 581.2399
41 -154.1828429732 0.264E-03 0.3861463975 0.0143621919 595.1530
42 -154.1827572281 0.287E-03 0.3854159340 0.0143543150 626.2628
45 -154.1828322637 0.276E-03 0.3860666305 0.0143616940 647.4958
46 -154.1828236315 0.270E-03 0.3861172216 0.0143575035 653.3189
47 -154.1828418896 0.265E-03 0.3860585644 0.0143650376 664.5469
49 -154.1827645714 0.259E-03 0.3854044443 0.0143595147 666.8819
50 -154.1827589287 0.254E-03 0.3852650054 0.0143609697 682.6489
51 -154.1827751395 0.250E-03 0.3853642102 0.0143638302 689.6330
54 -154.1828069164 0.248E-03 0.3853819402 0.0143742286 697.3620
55 -154.1827662915 0.247E-03 0.3851790130 0.0143670044 700.8650
58 -154.1827312619 0.236E-03 0.3851658907 0.0143515637 725.0289
61 -154.1826842394 0.231E-03 0.3847488509 0.0143483462 735.2899
63 -154.1827002594 0.230E-03 0.3847404820 0.0143549421 746.7209
67 -154.1827623469 0.215E-03 0.3853477224 0.0143569782 753.6289
69 -154.1828152360 0.212E-03 0.3856478792 0.0143664904 782.8988
74 -154.1829244579 0.203E-03 0.3864423675 0.0143820675 810.2038
78 -154.1828682974 0.195E-03 0.3859454383 0.0143763186 823.2518
80 -154.1828832143 0.193E-03 0.3859972624 0.0143804241 826.0989
81 -154.1828806564 0.191E-03 0.3859834404 0.0143800425 848.1076
86 -154.1829087622 0.187E-03 0.3862093445 0.0143830029 858.3572
87 -154.1829167199 0.185E-03 0.3863056567 0.0143833066 864.4421
89 -154.1829017837 0.183E-03 0.3862933809 0.0143784825 874.8258
92 -154.1828663606 0.176E-03 0.3860666844 0.0143725962 885.6438
93 -154.1828816248 0.174E-03 0.3861695788 0.0143745935 903.1979
94 -154.1828888337 0.173E-03 0.3862051803 0.0143761319 911.8018
97 -154.1829134598 0.168E-03 0.3863684539 0.0143801004 933.3906
104 -154.1828400476 0.158E-03 0.3858181546 0.0143701649 948.0539
109 -154.1828806421 0.147E-03 0.3862469923 0.0143714758 951.8014
111 -154.1828560515 0.146E-03 0.3861671340 0.0143655891 954.3609
112 -154.1828448193 0.145E-03 0.3861159042 0.0143628664 959.2988
113 -154.1828566072 0.144E-03 0.3861431078 0.0143658294 980.2909
119 -154.1828497864 0.141E-03 0.3862172841 0.0143610711 988.8492
120 -154.1828400216 0.140E-03 0.3861828459 0.0143585989 1007.7976
123 -154.1828675953 0.139E-03 0.3863081047 0.0143648000 1012.2651
124 -154.1828430069 0.140E-03 0.3861527370 0.0143608852 1018.1964
125 -154.1828597875 0.140E-03 0.3862601641 0.0143634153 1020.6730
126 -154.1828580537 0.138E-03 0.3862101310 0.0143643093 1023.6323
128 -154.1828536883 0.136E-03 0.3862172816 0.0143623143 1031.6887
131 -154.1829120951 0.132E-03 0.3866739799 0.0143686734 1034.1144
133 -154.1829287137 0.132E-03 0.3867977943 0.0143710030 1040.3087
135 -154.1828953408 0.132E-03 0.3865814221 0.0143659391 1048.0832
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.238537 GB ] [ VIRT MEM : 14.546665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4356.457401 s ] [ CPU TIME: 298995.194292 s ] <<<<< ..
* Number of generators 2035231
.. >>>>> [ RES MEM : 6.238537 GB ] [ VIRT MEM : 14.546665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4356.461928 s ] [ CPU TIME: 298995.198753 s ] <<<<< ..
* Number of selectors 2035231
* Number of comb teeth 100
* pt2_n_tasks_max 204
* Number of tasks 2473389
* Number of fragmented tasks 20916
* Number of threads for PT2 72
* Memory (Gb) 10.42255774650723
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1250283056 0.825E-03 0.3834680704 0.0145888843 158.7284
4 -154.1234388779 0.183E-02 0.3749994192 0.0142870730 193.0512
6 -154.1241999468 0.149E-02 0.3800140703 0.0143963953 243.3286
7 -154.1246009775 0.131E-02 0.3828714061 0.0144507821 261.9345
8 -154.1245192766 0.114E-02 0.3828780002 0.0144123436 268.8758
10 -154.1251773260 0.102E-02 0.3857678514 0.0145555445 292.5011
11 -154.1251649894 0.919E-03 0.3862101682 0.0145346798 299.5884
12 -154.1252010448 0.838E-03 0.3866193793 0.0145355022 310.5423
13 -154.1249540093 0.778E-03 0.3845998896 0.0145078351 331.1804
14 -154.1249014469 0.721E-03 0.3847508181 0.0144817632 343.6976
17 -154.1252194734 0.646E-03 0.3869440079 0.0145263821 365.6128
18 -154.1250179509 0.642E-03 0.3860276395 0.0144851538 395.8194
19 -154.1251537013 0.627E-03 0.3869310897 0.0145061033 408.6792
20 -154.1251961704 0.596E-03 0.3875572247 0.0144970675 420.7555
24 -154.1252624970 0.490E-03 0.3880644066 0.0145090606 436.7116
25 -154.1251645600 0.480E-03 0.3874284279 0.0144927558 442.0895
27 -154.1251636826 0.483E-03 0.3872743161 0.0144968933 473.6150
28 -154.1252926015 0.483E-03 0.3879435354 0.0145240692 493.1429
30 -154.1253632653 0.478E-03 0.3883370964 0.0145420562 524.3224
32 -154.1253540227 0.453E-03 0.3881433755 0.0145436695 544.9464
33 -154.1254102756 0.442E-03 0.3884069372 0.0145568635 546.4841
35 -154.1254162333 0.428E-03 0.3884510835 0.0145559184 560.7956
40 -154.1253522119 0.376E-03 0.3880447013 0.0145478042 582.7544
42 -154.1253026588 0.358E-03 0.3876963191 0.0145402935 603.9355
43 -154.1252883303 0.350E-03 0.3875405223 0.0145400858 626.2604
47 -154.1252288445 0.335E-03 0.3872164186 0.0145314530 668.6274
50 -154.1252797414 0.328E-03 0.3875486100 0.0145389818 680.6609
54 -154.1253445971 0.308E-03 0.3881656039 0.0145425966 693.0191
55 -154.1253314472 0.302E-03 0.3881963933 0.0145374847 708.0685
56 -154.1252672235 0.304E-03 0.3877865523 0.0145266010 720.0120
62 -154.1254001844 0.287E-03 0.3885128122 0.0145528544 721.5844
63 -154.1254180210 0.283E-03 0.3884717841 0.0145608301 768.1875
73 -154.1253148583 0.257E-03 0.3880032461 0.0145375440 772.7433
74 -154.1252924956 0.254E-03 0.3877396586 0.0145372959 812.3534
78 -154.1253850080 0.249E-03 0.3883679449 0.0145529035 824.4806
81 -154.1253638856 0.236E-03 0.3883199675 0.0145455827 829.4854
83 -154.1253538772 0.232E-03 0.3881506843 0.0145468010 830.8260
84 -154.1253483107 0.229E-03 0.3880938808 0.0145465475 836.8216
85 -154.1253312855 0.227E-03 0.3879685354 0.0145437694 845.1314
86 -154.1253713218 0.228E-03 0.3881521741 0.0145529283 857.0504
87 -154.1253641944 0.225E-03 0.3880690795 0.0145523235 875.2084
91 -154.1253107141 0.227E-03 0.3878398713 0.0145398386 879.1980
96 -154.1254547900 0.220E-03 0.3886643110 0.0145668088 888.0306
100 -154.1254850929 0.213E-03 0.3888577245 0.0145726003 898.5515
103 -154.1255034887 0.208E-03 0.3888752986 0.0145781121 917.4140
109 -154.1254580323 0.192E-03 0.3885741983 0.0145705479 949.3922
111 -154.1254238172 0.191E-03 0.3884113614 0.0145634786 953.6801
113 -154.1254318501 0.188E-03 0.3884058078 0.0145661338 962.1404
114 -154.1254469542 0.187E-03 0.3884395820 0.0145698905 992.9339
120 -154.1255371708 0.186E-03 0.3890099448 0.0145853441 1013.5875
124 -154.1254836378 0.179E-03 0.3887526340 0.0145734799 1019.6994
127 -154.1254635731 0.178E-03 0.3885966927 0.0145709349 1024.4025
128 -154.1254824734 0.177E-03 0.3887614049 0.0145729103 1025.7771
131 -154.1254753116 0.174E-03 0.3886341600 0.0145744054 1028.6665
134 -154.1254618098 0.164E-03 0.3886019431 0.0145705729 1040.0372
135 -154.1254489849 0.163E-03 0.3885305523 0.0145682417 1050.8618
138 -154.1254769337 0.160E-03 0.3886105318 0.0145761379 1057.0091
141 -154.1255415115 0.162E-03 0.3889903875 0.0145879011 1058.1250
142 -154.1255371336 0.161E-03 0.3890137000 0.0145858656 1063.1062
146 -154.1255179479 0.159E-03 0.3888397121 0.0145826775 1069.5870
148 -154.1255299906 0.157E-03 0.3889108287 0.0145843211 1072.4000
150 -154.1255284917 0.156E-03 0.3889145105 0.0145837450 1077.5164
151 -154.1255291796 0.155E-03 0.3889198923 0.0145837922 1097.3754
152 -154.1255037265 0.156E-03 0.3887974777 0.0145785689 1117.7556
159 -154.1254813930 0.150E-03 0.3887221479 0.0145729134 1163.4503
169 -154.1255427086 0.146E-03 0.3892127989 0.0145795106 1192.2474
177 -154.1255749772 0.141E-03 0.3894292756 0.0145846232 1197.4944
178 -154.1255627337 0.140E-03 0.3893875399 0.0145815907 1205.3194
182 -154.1254987557 0.135E-03 0.3889899153 0.0145696749 1208.2357
192 -154.1254950008 0.130E-03 0.3889383297 0.0145705507 1215.8661
197 -154.1254636846 0.130E-03 0.3887712904 0.0145646318 1217.9220
199 -154.1254462982 0.129E-03 0.3886831609 0.0145610842 1224.7225
202 -154.1254568353 0.128E-03 0.3888191376 0.0145602957 1225.8107
203 -154.1254593003 0.127E-03 0.3888259380 0.0145611125 1241.1321
208 -154.1254609410 0.126E-03 0.3888523043 0.0145609114 1253.6807
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 7.310810 GB ] [ VIRT MEM : 14.629768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5621.625700 s ] [ CPU TIME: 388304.124634 s ] <<<<< ..
* Number of generators 2007229
.. >>>>> [ RES MEM : 7.310810 GB ] [ VIRT MEM : 14.629768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5621.630497 s ] [ CPU TIME: 388304.469680 s ] <<<<< ..
* Number of selectors 2007229
* Number of comb teeth 100
* pt2_n_tasks_max 201
* Number of tasks 2332371
* Number of fragmented tasks 15963
* Number of threads for PT2 72
* Memory (Gb) 10.42042746704072
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1065806050 0.141E-02 0.3784520126 0.0141429509 145.4815
4 -154.1074634331 0.138E-02 0.3838860015 0.0142862583 148.4614
5 -154.1077955400 0.111E-02 0.3862228170 0.0143272578 187.7769
6 -154.1079322815 0.908E-03 0.3877453033 0.0143328595 212.3954
7 -154.1082825287 0.822E-03 0.3911025211 0.0143622335 246.6694
9 -154.1078834214 0.685E-03 0.3884344859 0.0142994227 264.8338
12 -154.1080760744 0.548E-03 0.3890356825 0.0143509241 338.9174
17 -154.1080098145 0.420E-03 0.3885563144 0.0143456883 344.7354
19 -154.1080778621 0.393E-03 0.3887335951 0.0143603189 362.3766
20 -154.1079898990 0.383E-03 0.3883551503 0.0143399804 372.1707
22 -154.1080223452 0.366E-03 0.3888241012 0.0143325658 410.1933
28 -154.1080406527 0.308E-03 0.3880609320 0.0143594632 445.1774
29 -154.1081172443 0.307E-03 0.3889325180 0.0143621631 461.2784
31 -154.1081806626 0.290E-03 0.3892048940 0.0143769915 462.3685
32 -154.1082478633 0.276E-03 0.3894826451 0.0143947763 489.7313
35 -154.1083939819 0.265E-03 0.3900470281 0.0144279653 524.0834
39 -154.1083303521 0.240E-03 0.3899498506 0.0144094941 527.1621
40 -154.1082732943 0.241E-03 0.3895548337 0.0144018515 533.4741
41 -154.1081507982 0.265E-03 0.3888498164 0.0143801798 556.9158
42 -154.1081513636 0.259E-03 0.3888164010 0.0143815601 563.2934
43 -154.1081501887 0.268E-03 0.3887247973 0.0143836172 573.3565
45 -154.1080275879 0.285E-03 0.3878880134 0.0143672216 579.9497
47 -154.1080041616 0.275E-03 0.3877460659 0.0143631285 589.4575
48 -154.1080026399 0.257E-03 0.3877346415 0.0143631619 605.7739
50 -154.1079597468 0.250E-03 0.3874817539 0.0143561989 607.9675
52 -154.1079940418 0.243E-03 0.3877217411 0.0143619810 616.9224
54 -154.1079614385 0.247E-03 0.3873217741 0.0143632616 639.8038
56 -154.1079185853 0.243E-03 0.3869919073 0.0143576042 641.0900
58 -154.1079292704 0.238E-03 0.3870454934 0.0143595544 659.0625
68 -154.1077648118 0.225E-03 0.3859315151 0.0143383157 663.4403
69 -154.1077296255 0.224E-03 0.3856721179 0.0143334538 673.6124
71 -154.1077006905 0.219E-03 0.3855069977 0.0143286332 678.8374
74 -154.1076870250 0.216E-03 0.3856409491 0.0143200627 697.5536
77 -154.1076623403 0.206E-03 0.3854875710 0.0143138712 722.6104
80 -154.1076444640 0.202E-03 0.3854157252 0.0143098905 731.1616
82 -154.1075972023 0.200E-03 0.3851983123 0.0143013433 758.4159
87 -154.1075616327 0.185E-03 0.3847785182 0.0143017141 772.4927
91 -154.1074978970 0.185E-03 0.3843599215 0.0142919650 777.7955
96 -154.1075306256 0.176E-03 0.3844371146 0.0143016719 783.8681
100 -154.1074946470 0.171E-03 0.3840688119 0.0142998339 796.9246
103 -154.1075446041 0.172E-03 0.3844192902 0.0143066490 815.7155
111 -154.1075307364 0.171E-03 0.3840460056 0.0143120754 818.5589
112 -154.1075419073 0.170E-03 0.3840475601 0.0143158378 820.4764
113 -154.1075530030 0.169E-03 0.3840962408 0.0143188052 840.7119
118 -154.1075604836 0.163E-03 0.3840852615 0.0143198833 845.0685
120 -154.1075796394 0.161E-03 0.3842203888 0.0143218369 864.3025
123 -154.1075914259 0.158E-03 0.3843037380 0.0143231710 892.2859
128 -154.1075516258 0.146E-03 0.3839777545 0.0143185171 894.2816
131 -154.1075749701 0.144E-03 0.3840784995 0.0143241446 926.4915
151 -154.1075741541 0.141E-03 0.3842171500 0.0143194385 936.9875
152 -154.1076012584 0.143E-03 0.3844027266 0.0143232496 944.9124
155 -154.1075762696 0.141E-03 0.3841880851 0.0143205067 951.0590
158 -154.1075992061 0.140E-03 0.3843566737 0.0143238247 955.4138
159 -154.1075954378 0.139E-03 0.3843328167 0.0143231896 961.3235
160 -154.1075921431 0.138E-03 0.3843119425 0.0143225035 964.2638
163 -154.1075727778 0.136E-03 0.3841330516 0.0143202681 986.0278
170 -154.1075590248 0.132E-03 0.3841082709 0.0143159993 992.1402
========== ================= =========== =============== =============== =================
n_d = 4912201
Using pt2-matching weight in selection
# PT2 weight 0.9689726 1.748029 0.5903912
# Total weight 0.9689726 1.990495 0.6469175
.. >>>>> [ RES MEM : 6.605068 GB ] [ VIRT MEM : 13.154140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6626.834756 s ] [ CPU TIME: 458922.727417 s ] <<<<< ..
* Number of generators 2775803
.. >>>>> [ RES MEM : 6.605068 GB ] [ VIRT MEM : 13.154140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6626.840920 s ] [ CPU TIME: 458922.733523 s ] <<<<< ..
* Number of selectors 2775803
* Number of comb teeth 100
* pt2_n_tasks_max 278
Using pt2-matching weight in selection
# PT2 weight 1.045485 1.529241 0.6254694
# Total weight 1.045485 1.741360 0.6853542
* Correlation ratio 0.8791539300538149
Summary at N_det = 2836061
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.11149740 -154.05339126 -154.03639748
# Excit. (au) 0.00000000 0.05810615 0.07509992
# Excit. (eV) 0.00000000 1.58114943 2.04357381
# PT2 -0.07140432 0.00013109 -0.07209418 0.00012517 -0.07115999 0.00013032
# rPT2 -0.07039294 0.00012924 -0.07105920 0.00012337 -0.07015560 0.00012848
#
# E+PT2 -154.18290173 0.00013109 -154.12548544 0.00012517 -154.10755747 0.00013032
# E+rPT2 -154.18189034 0.00012924 -154.12445046 0.00012337 -154.10655308 0.00012848
# Excit. (au) 0.00000000 0.00018540 0.05741629 0.00018125 0.07534426 0.00018485
# Excit. (eV) 0.00000000 0.00504486 1.56237736 0.00493218 2.05022242 0.00502999
# ============ ============================= ============================= =============================
N_det = 2836061
N_states = 3
N_sop = 184394
* State 1
< S^2 > = 3.767956514353963E-012
E = -154.111497402768
Variance = 0.386600251651133
PT norm = 0.119865513061182
PT2 = -7.140432296935784E-002
rPT2 = -7.039293548844375E-002
E+PT2 = -154.182901725737 +/- 1.310941881237463E-004
E+rPT2 = -154.181890338256 +/- 1.292373394740385E-004
* State 2
< S^2 > = 7.235428220854335E-011
E = -154.053391255037
Variance = 0.389007284612478
PT norm = 0.120685712668836
PT2 = -7.209418366774042E-002
rPT2 = -7.105920343900037E-002
E+PT2 = -154.125485438705 +/- 1.251693450671214E-004
E+rPT2 = -154.124450458476 +/- 1.233724206718629E-004
* State 3
< S^2 > = 3.377253615930494E-010
E = -154.036397479119
Variance = 0.384077079259176
PT norm = 0.119652056514214
PT2 = -7.115999129058778E-002
rPT2 = -7.015560059289772E-002
E+PT2 = -154.107557470410 +/- 1.303201569022576E-004
E+rPT2 = -154.106553079712 +/- 1.284807475524219E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.810614773062639E-002 1.58114943319651
Delta E = 7.509992364839491E-002 2.04357381012842
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.741628703224380E-002 1.56237736010558
Delta E = 7.534425532716496E-002 2.05022241635147
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.743987978007681E-002 1.56301935172472
Delta E = 7.533725854395357E-002 2.05003202410829
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.987261234270
Vee = 149.324044165085
Vecp = 0.000000000000000E+000
T = 154.101900059373
State 2
---------
Vnn = 99.4498196070447
Ven = -556.672720693935
Vee = 149.130705697885
Vecp = 0.000000000000000E+000
T = 154.038804133969
State 3
---------
Vnn = 99.4498196070447
Ven = -556.494860396330
Vee = 149.052131625239
Vecp = 0.000000000000000E+000
T = 153.956511684927
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0773 -154.21535552
-0.0852 -154.21756737
-0.0978 -154.21305944
-0.1131 -154.20655472
-0.2159 -154.19359180
-0.2352 -154.19344337
-0.3323 -154.19164789
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0798 -154.14934266 0.06601286 1.79630215
-0.0897 -154.15613059 0.06143677 1.67178036
-0.1040 -154.15500018 0.05805926 1.57987355
-0.1170 -154.15076464 0.05579008 1.51812591
-0.1876 -154.14908226 0.04450954 1.21116688
-0.2527 -154.13576407 0.05767929 1.56953408
-0.3216 -154.13684206 0.05480583 1.49134304
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0735 -154.13201931 0.08333621 2.26769467
-0.0789 -154.13264249 0.08492488 2.31092455
-0.0979 -154.12746854 0.08559089 2.32904774
-0.1669 -154.12005755 0.08649717 2.35370876
-0.2189 -154.11240058 0.08119122 2.20932658
-0.2795 -154.11602508 0.07741829 2.10665977
-0.3415 -154.11257958 0.07906830 2.15155899
=========== =================== =================== ===================
* Number of unique beta determinants 632699
* Number of unique alpha determinants 632699
.. >>>>> [ RES MEM : 6.398571 GB ] [ VIRT MEM : 13.938366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6963.723431 s ] [ CPU TIME: 482312.961365 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 7472331
* Number of threads for diagonalization 72
* Memory(Gb) 11.77904599905014
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -154.0209665041 0.042734 0.462E-01 -153.9463172961 0.040399 0.795E-01 -153.9347052152 0.050320 0.458E-01
2 -154.1138826033 0.001650 0.337E-02 -154.0468607963 0.002988 0.647E-02 -154.0350727280 0.001245 0.183E-02
3 -154.1193273964 0.000364 0.305E-03 -154.0583925346 0.000256 0.559E-03 -154.0385111879 0.000165 0.159E-03
4 -154.1199423415 0.000104 0.107E-03 -154.0598196679 0.000033 0.148E-03 -154.0387405826 0.000024 0.359E-04
5 -154.1200730871 0.000029 0.146E-04 -154.0600940064 0.000010 0.312E-04 -154.0387746571 0.000004 0.425E-05
6 -154.1201054312 0.000009 0.501E-05 -154.0601620933 0.000003 0.799E-05 -154.0387820470 0.000001 0.148E-05
7 -154.1201139457 0.000003 0.819E-06 -154.0601788632 0.000001 0.128E-05 -154.0387845292 0.000000 0.395E-06
8 -154.1201157843 0.000001 0.175E-06 -154.0601816577 0.000001 0.226E-06 -154.0387855807 0.000000 0.136E-06
9 -154.1201161324 0.000000 0.307E-07 -154.0601821009 0.000000 0.367E-07 -154.0387858772 0.000000 0.261E-07
10 -154.1201161936 0.000000 0.525E-08 -154.0601821709 0.000000 0.872E-08 -154.0387859309 0.000000 0.424E-08
11 -154.1201162033 0.000000 0.668E-09 -154.0601821850 0.000000 0.206E-08 -154.0387859388 0.000000 0.610E-09
12 -154.1201162049 0.000000 0.224E-09 -154.0601821886 0.000000 0.603E-09 -154.0387859399 0.000000 0.917E-10
13 -154.1201162053 0.000000 0.522E-10 -154.0601821897 0.000000 0.190E-09 -154.0387859400 0.000000 0.261E-10
14 -154.1201162054 0.000000 0.150E-10 -154.0601821901 0.000000 0.384E-10 -154.0387859401 0.000000 0.613E-11
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 15.554947 GB ] [ VIRT MEM : 23.097782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11673.435145 s ] [ CPU TIME: 806592.419816 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.981461 GB ] [ VIRT MEM : 14.522572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11674.344887 s ] [ CPU TIME: 806599.898851 s ] <<<<< ..
* Energy of state 1 -154.1201162053776
* S^2 of state 1 0.1923323142315051E-09
* Energy of state 2 -154.0601821901155
* S^2 of state 2 0.6940846794301149E-10
* Energy of state 3 -154.0387859400695
* S^2 of state 3 0.5325575327615300E-10
* Saved determinants 7472331
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.045485 1.529241 0.6254694
# Total weight 1.045485 1.712078 0.6580388
.. >>>>> [ RES MEM : 7.005207 GB ] [ VIRT MEM : 14.543350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11824.244119 s ] [ CPU TIME: 808128.588569 s ] <<<<< ..
* Number of generators 7332304
.. >>>>> [ RES MEM : 7.005207 GB ] [ VIRT MEM : 14.543350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11824.260889 s ] [ CPU TIME: 808129.793530 s ] <<<<< ..
* Number of selectors 7332304
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1201162053776
* PT2 Energy denominator -154.0601821901155
* PT2 Energy denominator -154.0387859400695
.. >>>>> [ RES MEM : 10.952316 GB ] [ VIRT MEM : 18.498432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11832.745703 s ] [ CPU TIME: 808413.993984 s ] <<<<< ..
* Number of generators 6255903
.. >>>>> [ RES MEM : 10.952316 GB ] [ VIRT MEM : 18.498432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11832.759265 s ] [ CPU TIME: 808414.007458 s ] <<<<< ..
* Number of selectors 6255903
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7038981
* Number of fragmented tasks 22091
* Number of threads for PT2 72
* Memory (Gb) 12.52765331719071
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1862004892 0.160E-02 0.3680188237 0.0128441785 525.7833
4 -154.1860907679 0.105E-02 0.3677493842 0.0128139923 594.6423
5 -154.1854129417 0.108E-02 0.3636208688 0.0126990357 653.5044
6 -154.1846575569 0.116E-02 0.3600411947 0.0125307664 709.0623
7 -154.1845974589 0.975E-03 0.3595744252 0.0125246806 761.6143
8 -154.1842771759 0.836E-03 0.3576168092 0.0124758959 843.5793
9 -154.1841700009 0.742E-03 0.3560793944 0.0124887915 966.6527
11 -154.1843920361 0.616E-03 0.3570803552 0.0125463443 1025.7229
12 -154.1845076671 0.574E-03 0.3580358130 0.0125584919 1067.4923
13 -154.1843412552 0.553E-03 0.3571483980 0.0125282970 1113.8008
14 -154.1844512684 0.524E-03 0.3579022641 0.0125441285 1206.6054
15 -154.1843754777 0.493E-03 0.3573727343 0.0125300911 1235.4883
17 -154.1844125056 0.431E-03 0.3573373775 0.0125449485 1310.0198
18 -154.1842973588 0.423E-03 0.3567875181 0.0125173937 1327.1003
19 -154.1844105479 0.416E-03 0.3577607672 0.0125242751 1418.9662
20 -154.1842608461 0.422E-03 0.3570330901 0.0124902874 1457.0775
21 -154.1843564949 0.395E-03 0.3579577752 0.0124973273 1468.8478
22 -154.1844689434 0.393E-03 0.3585550270 0.0125159727 1561.0341
24 -154.1844404883 0.360E-03 0.3579700372 0.0125188693 1589.3813
25 -154.1844301924 0.345E-03 0.3580255628 0.0125154207 1590.5039
26 -154.1843650708 0.338E-03 0.3577217022 0.0125010810 1636.7413
27 -154.1844796008 0.345E-03 0.3585372851 0.0125171112 1690.5700
28 -154.1845878275 0.341E-03 0.3591480370 0.0125354587 1725.8647
29 -154.1845931385 0.329E-03 0.3591797179 0.0125346906 1823.7298
30 -154.1846508733 0.323E-03 0.3593369630 0.0125503005 1916.3583
32 -154.1846987852 0.300E-03 0.3597943181 0.0125543263 1935.4780
33 -154.1847290692 0.293E-03 0.3599445571 0.0125594717 1959.1352
34 -154.1847223359 0.284E-03 0.3599702973 0.0125563693 2018.5483
35 -154.1846559108 0.284E-03 0.3595117216 0.0125472294 2040.6717
36 -154.1847684979 0.298E-03 0.3602933922 0.0125638367 2126.7781
39 -154.1848646230 0.282E-03 0.3609260442 0.0125778567 2130.2743
40 -154.1849713446 0.264E-03 0.3615283225 0.0125983268 2178.0963
41 -154.1849808819 0.258E-03 0.3616807729 0.0125969263 2219.1503
42 -154.1850036345 0.252E-03 0.3618416186 0.0126021222 2285.7503
43 -154.1850299909 0.248E-03 0.3619776725 0.0126070830 2326.1047
44 -154.1850821801 0.248E-03 0.3624208827 0.0126134174 2351.4473
47 -154.1850827333 0.220E-03 0.3625106990 0.0126084224 2428.4623
48 -154.1850430220 0.219E-03 0.3621741896 0.0126040637 2443.2084
50 -154.1849099355 0.231E-03 0.3613267411 0.0125823052 2484.3923
51 -154.1848980749 0.235E-03 0.3611259096 0.0125849747 2538.1944
53 -154.1848528322 0.234E-03 0.3607849945 0.0125797686 2556.8943
54 -154.1848600406 0.229E-03 0.3609062722 0.0125789770 2595.7973
55 -154.1848113138 0.231E-03 0.3605406982 0.0125730268 2637.9183
58 -154.1848955513 0.234E-03 0.3609448838 0.0125879096 2723.0033
63 -154.1848569612 0.218E-03 0.3608931223 0.0125760239 2790.1273
69 -154.1848346898 0.209E-03 0.3609498156 0.0125663059 2829.7903
70 -154.1848056261 0.208E-03 0.3607787096 0.0125604666 2836.8283
71 -154.1847921531 0.206E-03 0.3606714916 0.0125593386 2859.2238
72 -154.1848025257 0.203E-03 0.3606891010 0.0125618514 2944.5396
75 -154.1847607705 0.203E-03 0.3603533325 0.0125573784 2953.2713
76 -154.1847633809 0.200E-03 0.3603129793 0.0125592326 2982.3542
77 -154.1847749121 0.198E-03 0.3603679163 0.0125616590 3004.1274
78 -154.1847662792 0.196E-03 0.3603735299 0.0125582255 3026.6543
79 -154.1847805099 0.194E-03 0.3604263094 0.0125615907 3039.8313
80 -154.1847961053 0.192E-03 0.3604976090 0.0125645404 3079.5514
81 -154.1847593389 0.193E-03 0.3602603584 0.0125586329 3095.8973
84 -154.1847645717 0.189E-03 0.3604201976 0.0125557033 3166.5223
86 -154.1847785358 0.185E-03 0.3605916879 0.0125552879 3176.6423
87 -154.1847740056 0.183E-03 0.3605534211 0.0125546130 3198.0453
88 -154.1847470452 0.177E-03 0.3603866577 0.0125506186 3199.1344
89 -154.1847556906 0.175E-03 0.3604089447 0.0125526774 3214.6593
91 -154.1847578473 0.173E-03 0.3605291984 0.0125498208 3298.5723
93 -154.1847433855 0.171E-03 0.3604488922 0.0125468881 3301.0925
95 -154.1847421177 0.168E-03 0.3603977945 0.0125480821 3305.1051
96 -154.1847507495 0.171E-03 0.3603814524 0.0125520751 3369.3713
97 -154.1847215214 0.172E-03 0.3601913917 0.0125474338 3393.3743
100 -154.1846825990 0.174E-03 0.3599824512 0.0125408185 3394.5440
101 -154.1846880391 0.172E-03 0.3600233294 0.0125411680 3400.2146
103 -154.1846967528 0.169E-03 0.3600625237 0.0125428630 3442.8759
104 -154.1847185232 0.169E-03 0.3601697302 0.0125475101 3501.8012
107 -154.1847532326 0.157E-03 0.3604304821 0.0125510402 3527.4166
110 -154.1847565929 0.154E-03 0.3604664661 0.0125515047 3541.1693
112 -154.1847309946 0.152E-03 0.3602762421 0.0125487098 3548.8783
113 -154.1847521447 0.152E-03 0.3604161024 0.0125519569 3576.6153
114 -154.1847352997 0.152E-03 0.3602767445 0.0125500887 3609.3853
115 -154.1847588438 0.152E-03 0.3604763490 0.0125528912 3667.8623
120 -154.1847619501 0.152E-03 0.3606159615 0.0125499165 3678.1133
122 -154.1847517162 0.150E-03 0.3605577874 0.0125482299 3709.4773
123 -154.1847491249 0.149E-03 0.3605171141 0.0125483620 3758.5512
124 -154.1847458662 0.148E-03 0.3605252834 0.0125473364 3786.2244
126 -154.1847634407 0.147E-03 0.3604970457 0.0125544440 3809.0507
128 -154.1847617605 0.145E-03 0.3605917202 0.0125513091 3849.9343
131 -154.1847463507 0.145E-03 0.3604406485 0.0125500138 3863.1184
133 -154.1847248909 0.144E-03 0.3602951327 0.0125464700 3895.6183
137 -154.1847440462 0.141E-03 0.3604616224 0.0125485047 3958.9919
138 -154.1847416700 0.139E-03 0.3604613851 0.0125478816 3960.3232
141 -154.1847421350 0.134E-03 0.3604951431 0.0125465178 3974.3293
142 -154.1847430445 0.133E-03 0.3605062851 0.0125468251 3981.7640
143 -154.1847217324 0.134E-03 0.3603180746 0.0125450124 4033.4954
146 -154.1847279812 0.133E-03 0.3603556400 0.0125459658 4048.6183
147 -154.1847384778 0.133E-03 0.3604232486 0.0125476040 4097.9953
152 -154.1847688549 0.129E-03 0.3606268240 0.0125517468 4170.0993
153 -154.1847628629 0.128E-03 0.3605737007 0.0125511216 4191.8575
157 -154.1847674923 0.125E-03 0.3606457544 0.0125501216 4195.9537
158 -154.1847723904 0.124E-03 0.3606777175 0.0125508309 4207.6285
159 -154.1847714069 0.124E-03 0.3607429109 0.0125480750 4218.7941
160 -154.1847691674 0.123E-03 0.3607547938 0.0125470416 4222.8179
163 -154.1848124458 0.124E-03 0.3609810116 0.0125557506 4239.2970
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 10.075565 GB ] [ VIRT MEM : 18.181015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16104.452783 s ] [ CPU TIME: 1110441.828906 s ] <<<<< ..
* Number of generators 6223753
.. >>>>> [ RES MEM : 10.075565 GB ] [ VIRT MEM : 18.181015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16104.465841 s ] [ CPU TIME: 1110441.841880 s ] <<<<< ..
* Number of selectors 6223753
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6934643
* Number of fragmented tasks 22055
* Number of threads for PT2 72
* Memory (Gb) 12.52534538622946
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1262352645 0.176E-02 0.3652387293 0.0129784249 508.7407
4 -154.1263467263 0.122E-02 0.3665441688 0.0129719592 588.4258
5 -154.1260629998 0.968E-03 0.3644707110 0.0129278638 669.1257
6 -154.1262845471 0.813E-03 0.3655556180 0.0129782710 747.8288
7 -154.1263666114 0.687E-03 0.3668222308 0.0129588154 823.8138
8 -154.1262246035 0.611E-03 0.3665343318 0.0129126397 893.9882
9 -154.1261627201 0.558E-03 0.3660129703 0.0129055610 1035.2248
12 -154.1257301618 0.459E-03 0.3625465359 0.0128615708 1109.3107
13 -154.1258679016 0.444E-03 0.3639965017 0.0128754094 1162.7646
14 -154.1261763871 0.536E-03 0.3657017224 0.0129351048 1269.9187
17 -154.1265497046 0.534E-03 0.3686935296 0.0129782330 1273.7245
18 -154.1265255713 0.504E-03 0.3680132745 0.0129895471 1361.0997
19 -154.1265270541 0.476E-03 0.3675671666 0.0130068183 1402.9368
20 -154.1264740154 0.456E-03 0.3672583182 0.0129925295 1482.2283
22 -154.1264441522 0.414E-03 0.3666067274 0.0130035967 1539.2176
23 -154.1264818663 0.397E-03 0.3665419239 0.0130201971 1556.8767
24 -154.1265135763 0.393E-03 0.3668719157 0.0130196664 1585.3527
25 -154.1265681205 0.381E-03 0.3671606964 0.0130300994 1654.1988
27 -154.1266457168 0.371E-03 0.3672810633 0.0130558992 1756.4119
29 -154.1266102723 0.353E-03 0.3669279260 0.0130547653 1789.6577
30 -154.1267026625 0.353E-03 0.3674914061 0.0130697764 1844.1159
31 -154.1268329742 0.384E-03 0.3684214623 0.0130838738 1880.4017
32 -154.1267935890 0.374E-03 0.3681795145 0.0130765147 1944.8188
34 -154.1268996669 0.361E-03 0.3688432016 0.0130937861 2051.5947
35 -154.1269183996 0.351E-03 0.3686639827 0.0131045067 2082.1432
38 -154.1268715205 0.320E-03 0.3684552026 0.0130939808 2125.5978
40 -154.1267594222 0.314E-03 0.3674116345 0.0130851232 2174.9957
41 -154.1266751291 0.326E-03 0.3667959917 0.0130759788 2211.7097
42 -154.1266434479 0.319E-03 0.3665538151 0.0130711353 2240.1978
43 -154.1266094587 0.314E-03 0.3664524722 0.0130620126 2309.3239
45 -154.1264540999 0.319E-03 0.3653603999 0.0130404018 2369.1817
47 -154.1265305907 0.299E-03 0.3658992784 0.0130539470 2402.6545
48 -154.1265816317 0.297E-03 0.3661619009 0.0130655477 2461.7537
49 -154.1265243005 0.296E-03 0.3656919620 0.0130591961 2469.4095
51 -154.1266216428 0.285E-03 0.3663629075 0.0130737940 2473.9857
52 -154.1266038445 0.280E-03 0.3663191566 0.0130692862 2516.9587
53 -154.1265192745 0.287E-03 0.3657196975 0.0130578900 2528.9428
54 -154.1264718843 0.272E-03 0.3654304323 0.0130506837 2569.1233
55 -154.1264829595 0.268E-03 0.3655471818 0.0130519003 2588.4029
58 -154.1264460277 0.261E-03 0.3650848224 0.0130529668 2643.9447
61 -154.1264298981 0.250E-03 0.3648908429 0.0130537943 2667.5570
63 -154.1265047543 0.250E-03 0.3652599709 0.0130683925 2731.3190
67 -154.1266181446 0.250E-03 0.3661211018 0.0130833014 2742.0636
68 -154.1266718589 0.252E-03 0.3663636106 0.0130948930 2773.5289
69 -154.1267102221 0.246E-03 0.3664829697 0.0131047909 2805.5317
71 -154.1267352706 0.248E-03 0.3665908980 0.0131107811 2859.6874
73 -154.1267175654 0.241E-03 0.3663120435 0.0131134462 2865.0287
74 -154.1267545062 0.241E-03 0.3665888859 0.0131176728 2897.5920
76 -154.1267639473 0.227E-03 0.3666975866 0.0131178251 2912.5287
77 -154.1267421212 0.225E-03 0.3665958008 0.0131123258 2938.5097
78 -154.1267317951 0.222E-03 0.3666236289 0.0131083532 2981.3035
80 -154.1267248965 0.218E-03 0.3665536272 0.0131079273 3052.7222
82 -154.1267161195 0.213E-03 0.3666149398 0.0131023182 3056.6438
86 -154.1267360539 0.207E-03 0.3668516565 0.0131023866 3102.4552
87 -154.1266617069 0.206E-03 0.3663467958 0.0130916820 3114.9465
90 -154.1266501997 0.203E-03 0.3663361073 0.0130881387 3137.9068
91 -154.1266703094 0.202E-03 0.3664011384 0.0130930019 3173.2389
92 -154.1266560837 0.201E-03 0.3663682422 0.0130884335 3204.1658
93 -154.1266886122 0.207E-03 0.3666163499 0.0130924900 3218.8570
95 -154.1266715432 0.207E-03 0.3664703239 0.0130908956 3220.9292
96 -154.1266593409 0.205E-03 0.3664147134 0.0130881354 3293.9878
101 -154.1266448187 0.206E-03 0.3663941463 0.0130830577 3322.3913
103 -154.1266142930 0.203E-03 0.3661462069 0.0130801550 3335.1854
105 -154.1266199323 0.202E-03 0.3661497795 0.0130834657 3391.0376
107 -154.1266442080 0.199E-03 0.3663521904 0.0130857802 3392.1120
109 -154.1266644325 0.196E-03 0.3664905728 0.0130887352 3406.6709
110 -154.1266695886 0.195E-03 0.3665265015 0.0130894359 3425.1275
111 -154.1266868779 0.194E-03 0.3665916109 0.0130934665 3435.1118
112 -154.1267002809 0.192E-03 0.3666751338 0.0130958321 3456.9317
114 -154.1267119521 0.190E-03 0.3667355032 0.0130985403 3482.4728
115 -154.1266908764 0.189E-03 0.3665846073 0.0130961808 3485.6302
117 -154.1267115589 0.187E-03 0.3667592302 0.0130986854 3494.3189
119 -154.1267451897 0.185E-03 0.3671238766 0.0130988101 3540.3313
120 -154.1267534704 0.184E-03 0.3671690684 0.0131000410 3558.5502
122 -154.1267246873 0.182E-03 0.3669914202 0.0130953213 3611.4089
125 -154.1267663953 0.180E-03 0.3672305287 0.0131030382 3673.1557
126 -154.1267779276 0.179E-03 0.3672886158 0.0131047868 3675.6788
128 -154.1267790259 0.177E-03 0.3673192523 0.0131036132 3703.0457
131 -154.1267756742 0.167E-03 0.3672812227 0.0131032395 3743.7798
136 -154.1267934644 0.162E-03 0.3674236202 0.0131046831 3753.2087
137 -154.1267988801 0.161E-03 0.3674041629 0.0131071686 3759.4702
138 -154.1268049230 0.160E-03 0.3674464653 0.0131085252 3799.4525
139 -154.1268228149 0.160E-03 0.3675627503 0.0131113415 3806.3977
142 -154.1268628515 0.158E-03 0.3677764840 0.0131202380 3827.3707
143 -154.1268429814 0.156E-03 0.3676071475 0.0131188024 3836.0184
144 -154.1268490282 0.155E-03 0.3676949783 0.0131184061 3850.7698
146 -154.1268756991 0.155E-03 0.3679165251 0.0131210721 3898.0069
151 -154.1268920875 0.151E-03 0.3680333217 0.0131234697 3922.4987
152 -154.1268750666 0.151E-03 0.3678935192 0.0131217421 3960.1377
153 -154.1268849808 0.151E-03 0.3679146746 0.0131245711 3993.4849
157 -154.1268433302 0.145E-03 0.3675838581 0.0131193290 4087.5602
163 -154.1268043253 0.145E-03 0.3672929045 0.0131142884 4101.9252
167 -154.1267896459 0.142E-03 0.3670886412 0.0131152030 4107.1530
168 -154.1267500966 0.139E-03 0.3668176719 0.0131095639 4178.7215
174 -154.1268085176 0.140E-03 0.3671231614 0.0131209286 4180.0050
175 -154.1268004332 0.139E-03 0.3670602154 0.0131200387 4222.5692
181 -154.1268542883 0.135E-03 0.3673789317 0.0131284135 4229.8526
182 -154.1268611628 0.134E-03 0.3674658244 0.0131287601 4237.4684
183 -154.1268909668 0.137E-03 0.3676945243 0.0131324733 4244.5870
185 -154.1269038358 0.136E-03 0.3678036748 0.0131344622 4255.8243
187 -154.1269117451 0.136E-03 0.3678287819 0.0131362277 4280.2735
189 -154.1269405952 0.132E-03 0.3679887448 0.0131415573 4282.7477
190 -154.1269288657 0.131E-03 0.3679388468 0.0131392037 4305.3002
193 -154.1269033992 0.130E-03 0.3677880060 0.0131349748 4310.6745
194 -154.1268891708 0.131E-03 0.3676932109 0.0131326148 4348.6005
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 10.239098 GB ] [ VIRT MEM : 17.925591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20484.730012 s ] [ CPU TIME: 1418793.551840 s ] <<<<< ..
* Number of generators 4139302
.. >>>>> [ RES MEM : 10.239098 GB ] [ VIRT MEM : 17.925591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20484.738830 s ] [ CPU TIME: 1418793.560582 s ] <<<<< ..
* Number of selectors 4139302
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4656670
* Number of fragmented tasks 16211
* Number of threads for PT2 72
* Memory (Gb) 12.37571026958525
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1069400187 0.218E-02 0.3758396747 0.0133634050 301.4138
4 -154.1071094673 0.148E-02 0.3748958935 0.0134723581 375.8090
5 -154.1072605647 0.118E-02 0.3752631962 0.0135212919 448.7349
6 -154.1076403103 0.103E-02 0.3768252531 0.0136262619 525.3038
7 -154.1078323523 0.881E-03 0.3784404025 0.0136639150 551.7571
8 -154.1077964222 0.759E-03 0.3777470612 0.0136727109 614.9320
9 -154.1077125999 0.721E-03 0.3773991310 0.0136503492 695.3272
11 -154.1078013821 0.642E-03 0.3784366538 0.0136486717 698.1588
12 -154.1080569985 0.640E-03 0.3797474791 0.0136972966 764.6556
13 -154.1080999700 0.595E-03 0.3802645118 0.0136964123 766.1780
14 -154.1082899948 0.583E-03 0.3812267767 0.0137332141 806.0589
15 -154.1083256682 0.543E-03 0.3812194573 0.0137490904 832.7088
17 -154.1083180748 0.483E-03 0.3810669174 0.0137497823 908.3729
20 -154.1083052409 0.443E-03 0.3807497366 0.0137551884 958.3318
21 -154.1083206693 0.409E-03 0.3808761382 0.0137573984 987.6470
22 -154.1081918781 0.411E-03 0.3798054202 0.0137405878 1002.5008
23 -154.1082178257 0.393E-03 0.3798368784 0.0137486812 1011.8620
24 -154.1081500731 0.383E-03 0.3791972993 0.0137468900 1056.4308
25 -154.1082991669 0.397E-03 0.3802405517 0.0137683057 1064.9529
27 -154.1082598756 0.375E-03 0.3800985676 0.0137609028 1082.5839
28 -154.1082664996 0.361E-03 0.3800162026 0.0137633776 1172.2959
29 -154.1082304981 0.350E-03 0.3794842428 0.0137681802 1182.6180
30 -154.1082632257 0.340E-03 0.3794698023 0.0137785269 1210.0279
31 -154.1082696690 0.318E-03 0.3793547365 0.0137831267 1256.5184
32 -154.1082167917 0.312E-03 0.3790061182 0.0137745727 1263.2263
33 -154.1082004512 0.303E-03 0.3789728885 0.0137690397 1275.0528
34 -154.1082065837 0.292E-03 0.3792110711 0.0137645886 1306.8357
35 -154.1082181302 0.284E-03 0.3792781525 0.0137662909 1308.1373
36 -154.1081870738 0.277E-03 0.3790009935 0.0137638233 1357.7778
39 -154.1083713588 0.291E-03 0.3805059947 0.0137816159 1373.0587
40 -154.1083593627 0.284E-03 0.3803542842 0.0137808068 1394.8878
41 -154.1083281854 0.279E-03 0.3801744602 0.0137766062 1445.3714
42 -154.1082519983 0.283E-03 0.3794735810 0.0137702650 1448.3928
43 -154.1082470349 0.276E-03 0.3793579249 0.0137717925 1480.5389
45 -154.1083966047 0.268E-03 0.3802645208 0.0137965506 1500.7001
46 -154.1084111565 0.262E-03 0.3803098736 0.0138000440 1531.7999
47 -154.1084805666 0.265E-03 0.3806115773 0.0138150832 1546.3869
49 -154.1085103076 0.258E-03 0.3807780309 0.0138212564 1564.7938
50 -154.1085739041 0.260E-03 0.3811470234 0.0138329294 1583.7228
51 -154.1084846574 0.271E-03 0.3805722413 0.0138181090 1598.0199
54 -154.1083449164 0.270E-03 0.3795180755 0.0138031847 1653.3560
58 -154.1082317153 0.278E-03 0.3789187844 0.0137814917 1682.5575
61 -154.1082113276 0.266E-03 0.3787734858 0.0137796768 1693.0418
62 -154.1082027664 0.262E-03 0.3787093363 0.0137781840 1718.7688
63 -154.1081800981 0.258E-03 0.3784530278 0.0137779226 1747.0634
68 -154.1081137742 0.245E-03 0.3781101244 0.0137627703 1789.5408
74 -154.1081340746 0.234E-03 0.3783146847 0.0137627744 1850.3740
80 -154.1080170760 0.230E-03 0.3774110388 0.0137471430 1878.0049
82 -154.1080064827 0.224E-03 0.3773388385 0.0137448688 1901.0369
84 -154.1080309698 0.219E-03 0.3776192836 0.0137449355 1912.7011
86 -154.1080227773 0.214E-03 0.3776464633 0.0137405956 1925.4763
87 -154.1080481553 0.207E-03 0.3777504340 0.0137473762 1936.5010
89 -154.1080818512 0.207E-03 0.3780382117 0.0137515706 1940.7150
91 -154.1081417416 0.207E-03 0.3783912617 0.0137616771 1982.9998
92 -154.1081399749 0.205E-03 0.3783797184 0.0137617589 1991.1442
94 -154.1081692081 0.205E-03 0.3785608825 0.0137680594 2008.3232
96 -154.1081630511 0.201E-03 0.3785115616 0.0137682256 2017.9590
98 -154.1081244037 0.199E-03 0.3782909891 0.0137617560 2032.4691
103 -154.1081154986 0.195E-03 0.3782042406 0.0137614280 2058.0104
104 -154.1081401960 0.195E-03 0.3783524584 0.0137659700 2108.4054
113 -154.1081276711 0.186E-03 0.3781812420 0.0137664022 2111.6123
114 -154.1081612738 0.187E-03 0.3783299584 0.0137736335 2116.9835
117 -154.1081764488 0.185E-03 0.3784683648 0.0137744263 2142.1387
119 -154.1082134483 0.173E-03 0.3787344000 0.0137783163 2187.7564
120 -154.1082101922 0.172E-03 0.3787320238 0.0137773502 2196.7997
126 -154.1081317116 0.172E-03 0.3781713915 0.0137668905 2204.2378
131 -154.1081207485 0.162E-03 0.3781618330 0.0137618500 2212.1002
134 -154.1081092134 0.159E-03 0.3781011008 0.0137595360 2242.4602
138 -154.1080709431 0.157E-03 0.3778751212 0.0137531991 2255.4968
139 -154.1080625509 0.156E-03 0.3777828942 0.0137528688 2259.4345
141 -154.1080533494 0.154E-03 0.3777178391 0.0137513419 2266.5228
142 -154.1080624943 0.153E-03 0.3778211347 0.0137518632 2268.7350
143 -154.1080551000 0.146E-03 0.3777192972 0.0137527808 2276.9745
145 -154.1080537335 0.144E-03 0.3777267570 0.0137522025 2278.0874
146 -154.1080422231 0.143E-03 0.3776520926 0.0137502378 2288.7697
147 -154.1080208172 0.144E-03 0.3774937994 0.0137474075 2300.3091
148 -154.1080424276 0.145E-03 0.3775807309 0.0137524837 2310.7458
150 -154.1080437241 0.144E-03 0.3775343024 0.0137547701 2318.5954
152 -154.1080447243 0.142E-03 0.3775187427 0.0137551378 2326.9220
153 -154.1080391265 0.141E-03 0.3774818272 0.0137544664 2341.0160
156 -154.1080668556 0.141E-03 0.3776477181 0.0137593666 2361.4981
158 -154.1080547319 0.140E-03 0.3775794355 0.0137573353 2364.2045
160 -154.1080512684 0.138E-03 0.3775695271 0.0137565649 2381.7948
161 -154.1080610472 0.138E-03 0.3776460886 0.0137580201 2399.0566
165 -154.1080480321 0.133E-03 0.3774348156 0.0137603478 2402.6809
169 -154.1080100393 0.133E-03 0.3771861290 0.0137547209 2410.8511
171 -154.1080124176 0.134E-03 0.3771903645 0.0137550805 2418.5421
172 -154.1080155212 0.133E-03 0.3772185963 0.0137553445 2448.6951
========== ================= =========== =============== =============== =================
n_d = 12942456
Using pt2-matching weight in selection
# PT2 weight 1.045485 1.529241 0.6254694
# Total weight 1.045485 1.712078 0.6580388
.. >>>>> [ RES MEM : 9.193832 GB ] [ VIRT MEM : 15.699959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22963.769203 s ] [ CPU TIME: 1593272.086320 s ] <<<<< ..
* Number of generators 7332304
.. >>>>> [ RES MEM : 9.193832 GB ] [ VIRT MEM : 15.699959 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22963.784527 s ] [ CPU TIME: 1593272.101554 s ] <<<<< ..
* Number of selectors 7332304
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8930364 1.189739 0.9411944
# Total weight 0.8930364 1.331984 0.9902040
* Correlation ratio 0.8907328238783934
Summary at N_det = 7472331
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.12011621 -154.06018219 -154.03878594
# Excit. (au) 0.00000000 0.05993402 0.08133027
# Excit. (eV) 0.00000000 1.63088826 2.21311011
# PT2 -0.06467995 0.00012420 -0.06671248 0.00012931 -0.06921602 0.00013195
# rPT2 -0.06387812 0.00012266 -0.06584769 0.00012764 -0.06827696 0.00013016
#
# E+PT2 -154.18479616 0.00012420 -154.12689467 0.00012931 -154.10800196 0.00013195
# E+rPT2 -154.18399432 0.00012266 -154.12602988 0.00012764 -154.10706290 0.00013016
# Excit. (au) 0.00000000 0.00017565 0.05790149 0.00017930 0.07679420 0.00018121
# Excit. (eV) 0.00000000 0.00477966 1.57558049 0.00487897 2.08967745 0.00493092
# ============ ============================= ============================= =============================
N_det = 7472331
N_states = 3
N_sop = 347484
* State 1
< S^2 > = 1.923323142315051E-010
E = -154.120116205378
Variance = 0.360883509243877
PT norm = 0.112038496331573
PT2 = -6.467995466534536E-002
rPT2 = -6.387811664312124E-002
E+PT2 = -154.184796160043 +/- 1.242026807661560E-004
E+rPT2 = -154.183994322021 +/- 1.226629389339957E-004
* State 2
< S^2 > = 6.940846794301149E-011
E = -154.060182190116
Variance = 0.367738474666954
PT norm = 0.114599786237008
PT2 = -6.671247695882321E-002
rPT2 = -6.584769191148918E-002
E+PT2 = -154.126894667074 +/- 1.293128353023781E-004
E+rPT2 = -154.126029882027 +/- 1.276365700594178E-004
* State 3
< S^2 > = 5.325575327615300E-011
E = -154.038785940070
Variance = 0.377113959678577
PT norm = 0.117275782785716
PT2 = -6.921601941235439E-002
rPT2 = -6.827696472031704E-002
E+PT2 = -154.108001959482 +/- 1.319468806222442E-004
E+rPT2 = -154.107062904790 +/- 1.301567554691370E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.993401526211528E-002 1.63088826160363
Delta E = 8.133026530811094E-002 2.21311010824182
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.790149296863743E-002 1.57558049129350
Delta E = 7.679420056110192E-002 2.08967745122030
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.796443999372514E-002 1.57729336776055
Delta E = 7.693141723089525E-002 2.09341130844785
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.049766339539
Vee = 149.346441751202
Vecp = 0.000000000000000E+000
T = 154.133388775915
State 2
---------
Vnn = 99.4498196070447
Ven = -556.731392404313
Vee = 149.155507985825
Vecp = 0.000000000000000E+000
T = 154.065882621328
State 3
---------
Vnn = 99.4498196070447
Ven = -556.521657924821
Vee = 149.068183555987
Vecp = 0.000000000000000E+000
T = 153.964868821720
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0704 -154.20462399
-0.0773 -154.20986554
-0.0852 -154.21341437
-0.0978 -154.21200586
-0.1131 -154.20741778
-0.2159 -154.19521460
-0.2352 -154.19485636
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0711 -154.14598597 0.05863801 1.59562223
-0.0798 -154.14811869 0.06174684 1.68021784
-0.0897 -154.15337023 0.06004414 1.63388491
-0.1040 -154.15364477 0.05836109 1.58808688
-0.1170 -154.15073656 0.05668122 1.54237507
-0.1876 -154.14929110 0.04592349 1.24964237
-0.2527 -154.13741357 0.05744279 1.56309864
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0702 -154.12559194 0.07903205 2.15057236
-0.0735 -154.12988410 0.07998144 2.17640664
-0.0789 -154.13160608 0.08180829 2.22611777
-0.0979 -154.12772962 0.08427624 2.29327417
-0.1669 -154.12061597 0.08680180 2.36199833
-0.2189 -154.11342834 0.08178626 2.22551839
-0.2795 -154.11654411 0.07831224 2.13098556
=========== =================== =================== ===================
* Number of unique beta determinants 1388458
* Number of unique alpha determinants 1388458
.. >>>>> [ RES MEM : 13.390751 GB ] [ VIRT MEM : 22.335400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25157.353984 s ] [ CPU TIME: 1745964.916926 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 3
* Number of states in diagonalization 4
* Number of determinants 19731377
* Number of threads for diagonalization 72
* Memory(Gb) 30.26966321095824
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== =========== ================ =========== ===========
1 -153.9451750359 0.063393 0.605E-01 -153.8458302632 0.146070 0.536E+00 -153.6000553464 0.838234 0.190E+04
2 -154.0761106362 0.007064 0.376E-01 -154.0537642086 0.002191 0.265E-01 -153.8603591567 0.268174 0.180E+00
3 -154.1223900652 0.002578 0.183E-02 -154.0658010132 0.000985 0.621E-03 -154.0259300510 0.105611 0.248E-01
4 -154.1261890850 0.001262 0.432E-03 -154.0666566967 0.000514 0.986E-04 -154.0419939266 0.091908 0.511E-02
5 -154.1269683770 0.000540 0.801E-04 -154.0668204392 0.000201 0.210E-04 -154.0421012391 0.060188 0.301E-02
6 -154.1271541660 0.000118 0.131E-04 -154.0668626450 0.000052 0.656E-05 -154.0411635105 0.032678 0.166E-02
7 -154.1271851526 0.000023 0.348E-05 -154.0668763988 0.000008 0.184E-05 -154.0407980207 0.014969 0.747E-03
8 -154.1271928107 0.000003 0.907E-06 -154.0668802465 0.000001 0.312E-06 -154.0411796857 0.004873 0.384E-03
9 -154.1271948962 0.000000 0.161E-06 -154.0668809735 0.000000 0.513E-07 -154.0417494750 0.001337 0.156E-03
10 -154.1271952806 0.000000 0.195E-07 -154.0668810902 0.000000 0.911E-08 -154.0419695026 0.000293 0.322E-04
11 -154.1271953270 0.000000 0.250E-08 -154.0668811093 0.000000 0.165E-08 -154.0420170957 0.000133 0.103E-04
12 -154.1271953324 -0.000000 0.291E-09 -154.0668811127 0.000000 0.277E-09 -154.0420327709 0.000036 0.430E-05
13 -154.1271953331 -0.000000 0.456E-10 -154.0668811133 -0.000000 0.464E-10 -154.0420398666 0.000007 0.140E-05
14 -154.1271953332 -0.000000 0.593E-11 -154.0668811134 -0.000000 0.664E-11 -154.0420424893 0.000001 0.240E-06
1 -154.1271953332 0.000000 0.593E-11 -154.0668811133 0.000000 0.664E-11 -154.0420424893 0.000001 0.240E-06
2 -154.1271953332 0.000000 0.197E-11 -154.0668811133 0.000000 0.191E-11 -154.0420429404 0.000001 0.691E-07
3 -154.1271953332 0.000000 0.303E-12 -154.0668811133 0.000000 0.296E-12 -154.0420430498 0.000000 0.165E-07
4 -154.1271953332 0.000000 0.725E-13 -154.0668811133 0.000000 0.845E-13 -154.0420430672 0.000000 0.572E-08
5 -154.1271953332 0.000000 0.194E-13 -154.0668811133 0.000000 0.225E-13 -154.0420430728 0.000000 0.315E-08
6 -154.1271953332 0.000000 0.565E-14 -154.0668811133 0.000000 0.853E-14 -154.0420430757 0.000000 0.902E-09
7 -154.1271953332 0.000000 0.119E-14 -154.0668811133 0.000000 0.243E-14 -154.0420430775 0.000000 0.285E-09
8 -154.1271953332 0.000000 0.205E-15 -154.0668811133 0.000000 0.367E-15 -154.0420430780 0.000000 0.495E-10
====== ================ =========== =========== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 36.062237 GB ] [ VIRT MEM : 44.976040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72760.550020 s ] [ CPU TIME: 5052152.651329 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.275700 GB ] [ VIRT MEM : 22.187935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72762.862651 s ] [ CPU TIME: 5052160.767313 s ] <<<<< ..
* Energy of state 1 -154.1271953331918
* S^2 of state 1 0.1725328915792634E-13
* Energy of state 2 -154.0668811133075
* S^2 of state 2 0.9326365148831144E-15
* Energy of state 3 -154.0420430779710
* S^2 of state 3 0.7552327034157715E-10
* Saved determinants 19731377
Using pt2-matching weight in selection
# PT2 weight 0.8930364 1.189739 0.9411944
# Total weight 0.8930364 1.331365 0.9856461
.. >>>>> [ RES MEM : 13.023815 GB ] [ VIRT MEM : 19.401119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73153.389933 s ] [ CPU TIME: 5055995.786536 s ] <<<<< ..
* Number of generators 19363292
.. >>>>> [ RES MEM : 13.023815 GB ] [ VIRT MEM : 19.401119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73153.433655 s ] [ CPU TIME: 5055998.927160 s ] <<<<< ..
* Number of selectors 19363292
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1271953331918
* PT2 Energy denominator -154.0668811133075
* PT2 Energy denominator -154.0420430779710
.. >>>>> [ RES MEM : 15.938435 GB ] [ VIRT MEM : 22.365799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73171.878235 s ] [ CPU TIME: 5056836.385894 s ] <<<<< ..
* Number of generators 16992959
.. >>>>> [ RES MEM : 15.938435 GB ] [ VIRT MEM : 22.365799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73171.914691 s ] [ CPU TIME: 5056836.422206 s ] <<<<< ..
* Number of selectors 16992959
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 17785720
* Number of fragmented tasks 22852
* Number of threads for PT2 72
* Memory (Gb) 10.40556319031864
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1844375763 0.200E-02 0.3258624952 0.0108485507 1078.2661
4 -154.1849929007 0.149E-02 0.3294386799 0.0109502091 1251.4917
5 -154.1851325546 0.114E-02 0.3302672302 0.0109687215 1404.3808
6 -154.1857862850 0.115E-02 0.3338844830 0.0110986025 1567.9379
7 -154.1857571484 0.979E-03 0.3335562436 0.0111014793 1749.7342
8 -154.1857575736 0.842E-03 0.3341133832 0.0110835883 1893.2109
9 -154.1858017710 0.740E-03 0.3341998049 0.0110976904 2119.4703
10 -154.1859334963 0.674E-03 0.3358071593 0.0110993211 2182.9632
12 -154.1860788912 0.766E-03 0.3363691167 0.0111311343 2345.2612
13 -154.1859244112 0.720E-03 0.3353247145 0.0111075064 2438.6142
14 -154.1857607863 0.689E-03 0.3341367765 0.0110810733 2613.3339
15 -154.1856579354 0.649E-03 0.3334734342 0.0110649811 2724.6258
16 -154.1856535474 0.607E-03 0.3334591165 0.0110648138 2728.2930
17 -154.1856921605 0.571E-03 0.3337593646 0.0110695645 2776.4754
18 -154.1856392346 0.540E-03 0.3334164551 0.0110595355 2912.9093
19 -154.1857090514 0.522E-03 0.3339001834 0.0110706615 3103.2444
20 -154.1856919093 0.495E-03 0.3340828131 0.0110586314 3235.3022
21 -154.1857167419 0.471E-03 0.3339817122 0.0110696958 3273.1713
22 -154.1857289234 0.449E-03 0.3342591482 0.0110640366 3360.7324
23 -154.1856940674 0.431E-03 0.3340340620 0.0110569468 3437.0124
24 -154.1856338125 0.423E-03 0.3336659923 0.0110460404 3496.2146
25 -154.1855292667 0.419E-03 0.3327069283 0.0110374425 3556.6209
26 -154.1854936693 0.404E-03 0.3325493109 0.0110296142 3569.9032
27 -154.1856116398 0.406E-03 0.3332000566 0.0110527148 3733.7613
28 -154.1859016816 0.489E-03 0.3346622559 0.0111122630 3897.3277
29 -154.1859691200 0.476E-03 0.3351934522 0.0111199993 4034.9881
30 -154.1859763212 0.460E-03 0.3349708951 0.0111299460 4213.6452
32 -154.1859674627 0.434E-03 0.3352566675 0.0111188634 4406.6403
34 -154.1861432879 0.428E-03 0.3367732144 0.0111375439 4528.5055
35 -154.1861045378 0.406E-03 0.3365550271 0.0111292517 4620.4792
36 -154.1861461333 0.397E-03 0.3366664765 0.0111417309 4681.0793
37 -154.1862023049 0.390E-03 0.3370566091 0.0111500057 4700.1113
38 -154.1862218908 0.380E-03 0.3370558803 0.0111558504 4765.4772
39 -154.1862205127 0.370E-03 0.3371652959 0.0111524992 4804.5500
40 -154.1862503674 0.362E-03 0.3373133664 0.0111578535 4871.7126
41 -154.1862090113 0.355E-03 0.3369623440 0.0111535140 4996.4982
42 -154.1862327442 0.365E-03 0.3368661558 0.0111655274 5107.3242
43 -154.1862609211 0.357E-03 0.3368757147 0.0111760515 5264.5442
45 -154.1862417588 0.352E-03 0.3367919768 0.0111706477 5273.5217
46 -154.1862043787 0.346E-03 0.3366500823 0.0111615424 5313.1100
47 -154.1862253651 0.335E-03 0.3367252017 0.0111664937 5504.2804
49 -154.1863790738 0.340E-03 0.3376596823 0.0111923163 5583.4797
50 -154.1863313835 0.336E-03 0.3372315967 0.0111869543 5662.1834
51 -154.1863190984 0.332E-03 0.3372615461 0.0111823583 5679.2892
52 -154.1863282345 0.325E-03 0.3374522231 0.0111814199 5713.2812
53 -154.1862950760 0.321E-03 0.3372669502 0.0111759094 5756.0386
54 -154.1863024321 0.315E-03 0.3373404960 0.0111759498 5812.2854
55 -154.1862600132 0.312E-03 0.3370780874 0.0111689016 5893.7334
58 -154.1861773726 0.302E-03 0.3363937654 0.0111600151 6040.2232
61 -154.1862234100 0.294E-03 0.3367574759 0.0111667041 6090.9981
62 -154.1862218839 0.289E-03 0.3367466031 0.0111670657 6151.6122
63 -154.1861807748 0.287E-03 0.3364360583 0.0111621719 6220.2222
65 -154.1861772289 0.279E-03 0.3362494400 0.0111660914 6257.3032
67 -154.1861695021 0.271E-03 0.3362624593 0.0111617978 6276.8317
68 -154.1861651986 0.267E-03 0.3362372809 0.0111604454 6363.9852
69 -154.1862065188 0.266E-03 0.3365996122 0.0111640849 6434.8824
71 -154.1861843362 0.265E-03 0.3363080364 0.0111664601 6524.9263
74 -154.1862091173 0.256E-03 0.3364550044 0.0111706364 6627.3073
75 -154.1861992766 0.252E-03 0.3363801625 0.0111690796 6686.4752
76 -154.1862223002 0.250E-03 0.3364663424 0.0111738190 6738.2842
78 -154.1862596130 0.248E-03 0.3367140021 0.0111802631 6845.8868
80 -154.1862639356 0.242E-03 0.3366583159 0.0111834797 6903.9852
81 -154.1862362271 0.241E-03 0.3365882681 0.0111756157 6925.2512
82 -154.1862509686 0.238E-03 0.3366694577 0.0111783572 6976.5612
83 -154.1862859507 0.238E-03 0.3369251444 0.0111830911 7012.5129
84 -154.1862935244 0.235E-03 0.3369077269 0.0111865451 7047.8116
85 -154.1862681425 0.234E-03 0.3367137091 0.0111833518 7068.8209
86 -154.1862888248 0.232E-03 0.3368349842 0.0111869983 7170.9823
87 -154.1863149972 0.234E-03 0.3369740581 0.0111920429 7243.0307
91 -154.1862646558 0.227E-03 0.3368490819 0.0111777873 7358.1023
92 -154.1862567228 0.224E-03 0.3367486448 0.0111782965 7391.7182
93 -154.1862517989 0.222E-03 0.3367747205 0.0111763283 7432.8601
94 -154.1862547553 0.220E-03 0.3367983292 0.0111765066 7453.7122
96 -154.1862440378 0.212E-03 0.3367196609 0.0111749043 7518.9562
97 -154.1862160611 0.211E-03 0.3365148349 0.0111710870 7605.2263
98 -154.1862423930 0.211E-03 0.3367483202 0.0111738543 7612.5555
100 -154.1862485353 0.207E-03 0.3368528902 0.0111728065 7642.4968
101 -154.1862838038 0.208E-03 0.3371038189 0.0111774157 7665.9854
103 -154.1862580178 0.206E-03 0.3368988546 0.0111745095 7733.9412
104 -154.1862428459 0.204E-03 0.3368277816 0.0111713861 7838.3582
105 -154.1862764348 0.205E-03 0.3369575090 0.0111801128 7916.5675
109 -154.1863486797 0.202E-03 0.3375792316 0.0111865964 7922.9582
110 -154.1863430750 0.200E-03 0.3375053545 0.0111864262 7986.4186
111 -154.1863379870 0.198E-03 0.3374555321 0.0111858445 8000.0832
112 -154.1863262150 0.197E-03 0.3374038206 0.0111833120 8061.5552
113 -154.1863410042 0.196E-03 0.3375361668 0.0111845577 8092.3932
114 -154.1863526221 0.194E-03 0.3375605338 0.0111880835 8148.2262
115 -154.1863600995 0.193E-03 0.3376031853 0.0111898413 8197.0275
119 -154.1863412995 0.184E-03 0.3375147445 0.0111865584 8232.2392
120 -154.1863873560 0.188E-03 0.3378141362 0.0111935594 8309.7378
122 -154.1863927036 0.185E-03 0.3379072449 0.0111933974 8345.5462
123 -154.1863869172 0.184E-03 0.3377807087 0.0111949840 8440.4416
124 -154.1863461317 0.187E-03 0.3375348307 0.0111881212 8511.3152
125 -154.1863426367 0.185E-03 0.3374616899 0.0111889721 8548.3939
126 -154.1863154265 0.186E-03 0.3372826497 0.0111845292 8611.2902
128 -154.1862934535 0.181E-03 0.3370487472 0.0111842839 8706.8699
131 -154.1862782672 0.177E-03 0.3369796743 0.0111806363 8777.6992
133 -154.1862794077 0.175E-03 0.3370204051 0.0111801749 8798.1706
134 -154.1862611198 0.174E-03 0.3369118397 0.0111768484 8805.6192
136 -154.1862336356 0.173E-03 0.3367523463 0.0111719300 8839.2242
137 -154.1862093990 0.175E-03 0.3365557276 0.0111695125 8906.8708
139 -154.1861759220 0.174E-03 0.3363265508 0.0111645114 8923.3609
140 -154.1861938453 0.173E-03 0.3364444800 0.0111673719 8946.7501
141 -154.1861874658 0.172E-03 0.3363927090 0.0111667359 9003.7783
143 -154.1861750489 0.170E-03 0.3363728609 0.0111630603 9072.1282
144 -154.1862074549 0.172E-03 0.3365736955 0.0111686615 9088.0339
145 -154.1862099515 0.171E-03 0.3366094217 0.0111683035 9134.3972
146 -154.1862106579 0.170E-03 0.3366366887 0.0111677171 9166.0828
147 -154.1862340535 0.170E-03 0.3367742652 0.0111717650 9199.1842
148 -154.1862613709 0.171E-03 0.3369238348 0.0111768907 9220.8882
149 -154.1862812744 0.167E-03 0.3371604848 0.0111764536 9259.3131
150 -154.1862798868 0.166E-03 0.3372156684 0.0111748614 9270.4336
151 -154.1862763533 0.165E-03 0.3371744991 0.0111748485 9305.1819
152 -154.1862610046 0.164E-03 0.3370627154 0.0111727740 9375.5112
153 -154.1862666534 0.163E-03 0.3371337373 0.0111727263 9418.2978
155 -154.1862631454 0.161E-03 0.3371101352 0.0111722010 9460.5313
156 -154.1862632128 0.160E-03 0.3371253294 0.0111718755 9494.9606
157 -154.1862617483 0.159E-03 0.3371281959 0.0111715240 9541.3512
158 -154.1862538246 0.159E-03 0.3371071850 0.0111693471 9563.3564
159 -154.1862491176 0.158E-03 0.3370733216 0.0111685661 9565.0552
160 -154.1862454514 0.157E-03 0.3370471185 0.0111680650 9602.2802
161 -154.1862478315 0.156E-03 0.3370562619 0.0111685758 9656.8594
162 -154.1862262652 0.155E-03 0.3369463176 0.0111641192 9693.4367
163 -154.1862281553 0.154E-03 0.3369531094 0.0111645859 9710.1784
165 -154.1862330926 0.152E-03 0.3370043678 0.0111649160 9722.9951
167 -154.1862413761 0.151E-03 0.3371027860 0.0111652580 9777.5699
168 -154.1862703323 0.153E-03 0.3373305328 0.0111689823 9798.8812
169 -154.1862656993 0.152E-03 0.3373209751 0.0111676687 9852.6306
170 -154.1862605518 0.151E-03 0.3372671867 0.0111674756 9883.4070
171 -154.1862704071 0.151E-03 0.3372668790 0.0111708574 9938.7159
172 -154.1862681944 0.148E-03 0.3372458630 0.0111708453 10037.3371
175 -154.1862709857 0.147E-03 0.3373230023 0.0111698978 10089.7061
177 -154.1862726291 0.146E-03 0.3373409123 0.0111698241 10111.0012
179 -154.1863051748 0.146E-03 0.3375032424 0.0111760455 10129.8010
180 -154.1863079181 0.145E-03 0.3374911747 0.0111774074 10155.1253
181 -154.1862996836 0.145E-03 0.3374330476 0.0111763177 10164.2539
182 -154.1862998941 0.144E-03 0.3374449082 0.0111762869 10196.4802
185 -154.1863005103 0.142E-03 0.3374416292 0.0111769446 10230.6070
186 -154.1862828787 0.142E-03 0.3373156930 0.0111744810 10274.0334
187 -154.1862767311 0.140E-03 0.3372060856 0.0111754089 10277.4606
188 -154.1862663971 0.140E-03 0.3371506994 0.0111735476 10301.6772
191 -154.1862550967 0.138E-03 0.3370276144 0.0111734306 10333.8792
192 -154.1862622293 0.137E-03 0.3370865379 0.0111742669 10349.0079
193 -154.1862680847 0.137E-03 0.3371100631 0.0111757041 10400.4212
194 -154.1862592405 0.136E-03 0.3370223277 0.0111750184 10402.4851
195 -154.1862609577 0.136E-03 0.3370144619 0.0111761214 10430.8397
196 -154.1862482275 0.136E-03 0.3369047938 0.0111747573 10448.6176
197 -154.1862425238 0.135E-03 0.3368770393 0.0111735667 10456.4090
198 -154.1862481149 0.132E-03 0.3369183973 0.0111741162 10478.5899
201 -154.1862462223 0.131E-03 0.3368744381 0.0111747491 10515.1418
202 -154.1862297950 0.131E-03 0.3367950490 0.0111713188 10524.2901
203 -154.1862426009 0.131E-03 0.3368726075 0.0111733255 10556.9223
205 -154.1862508659 0.131E-03 0.3368917017 0.0111755331 10593.9982
208 -154.1862702221 0.131E-03 0.3370133788 0.0111791145 10612.8954
209 -154.1862612962 0.130E-03 0.3369598785 0.0111774334 10613.9501
210 -154.1862513763 0.130E-03 0.3368935803 0.0111759404 10658.6971
213 -154.1862700192 0.129E-03 0.3370093662 0.0111790203 10666.7679
214 -154.1862575609 0.129E-03 0.3369103612 0.0111775552 10680.6443
215 -154.1862545734 0.128E-03 0.3368865073 0.0111771087 10688.8901
216 -154.1862689773 0.129E-03 0.3369870919 0.0111791762 10720.5100
217 -154.1862634573 0.128E-03 0.3369331045 0.0111785474 10742.5789
218 -154.1862825111 0.129E-03 0.3370617731 0.0111814928 10799.9017
220 -154.1862603036 0.127E-03 0.3368968684 0.0111783973 10823.3968
222 -154.1862492693 0.127E-03 0.3368089162 0.0111772091 10845.3095
223 -154.1862556832 0.126E-03 0.3368050602 0.0111795917 10864.0786
224 -154.1862605046 0.126E-03 0.3368206641 0.0111808335 10873.9798
225 -154.1862649525 0.125E-03 0.3368506022 0.0111816024 10883.4242
226 -154.1862641104 0.125E-03 0.3368504599 0.0111813151 10894.1708
227 -154.1862526747 0.125E-03 0.3368024381 0.0111787694 10912.9499
229 -154.1862623668 0.124E-03 0.3368509914 0.0111806124 10955.6719
230 -154.1862732017 0.124E-03 0.3369324261 0.0111820493 10960.0877
231 -154.1862920247 0.125E-03 0.3370460091 0.0111853805 10986.6482
232 -154.1862880110 0.124E-03 0.3370308373 0.0111845569 11029.4140
234 -154.1862991689 0.124E-03 0.3371135252 0.0111861626 11064.9711
236 -154.1862827927 0.121E-03 0.3369718156 0.0111847613 11085.4367
239 -154.1862817982 0.119E-03 0.3369757471 0.0111841722 11129.8012
242 -154.1862884283 0.118E-03 0.3369893225 0.0111857976 11139.0337
244 -154.1862868556 0.117E-03 0.3369977455 0.0111851143 11160.7892
245 -154.1862852569 0.117E-03 0.3369740557 0.0111850529 11210.7921
250 -154.1862856526 0.115E-03 0.3368793478 0.0111879252 11216.2765
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.531399 GB ] [ VIRT MEM : 24.110165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84447.924433 s ] [ CPU TIME: 5849049.585978 s ] <<<<< ..
* Number of generators 16954955
.. >>>>> [ RES MEM : 17.531399 GB ] [ VIRT MEM : 24.110165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84447.961755 s ] [ CPU TIME: 5849049.623155 s ] <<<<< ..
* Number of selectors 16954955
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 17655800
* Number of fragmented tasks 22450
* Number of threads for PT2 72
* Memory (Gb) 10.40283502209932
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1279176440 0.652E-03 0.3414405054 0.0117788183 949.6263
4 -154.1281275090 0.468E-03 0.3443962426 0.0117820857 1238.7944
5 -154.1282344112 0.354E-03 0.3449459281 0.0118151151 1416.0591
6 -154.1278064621 0.534E-03 0.3421127483 0.0117403719 1566.5561
7 -154.1277122618 0.458E-03 0.3409686072 0.0117351481 1756.3996
8 -154.1274582839 0.457E-03 0.3403022635 0.0116597960 1890.0280
9 -154.1270873317 0.589E-03 0.3375867492 0.0116080436 2135.2970
11 -154.1267834796 0.566E-03 0.3357017203 0.0115501993 2236.2699
12 -154.1271383201 0.631E-03 0.3377402300 0.0116166459 2397.6540
13 -154.1273317174 0.612E-03 0.3392924437 0.0116404480 2460.3495
14 -154.1272298836 0.575E-03 0.3384127222 0.0116309289 2692.6712
15 -154.1274667400 0.542E-03 0.3397734409 0.0116742526 2721.1665
16 -154.1274206273 0.509E-03 0.3391194327 0.0116755200 2723.8880
17 -154.1276603922 0.536E-03 0.3411024777 0.0117011471 2822.8723
18 -154.1275982330 0.509E-03 0.3404683979 0.0117011537 2953.2938
19 -154.1275946344 0.463E-03 0.3403299692 0.0117053389 3106.0080
20 -154.1276735333 0.446E-03 0.3411746295 0.0117094248 3262.6850
22 -154.1276582365 0.408E-03 0.3407210668 0.0117194527 3391.8490
23 -154.1275463753 0.406E-03 0.3403644418 0.0116916914 3426.0410
24 -154.1276314256 0.398E-03 0.3408300311 0.0117089483 3512.8480
25 -154.1276079363 0.376E-03 0.3406361428 0.0117128042 3578.8890
26 -154.1275907449 0.362E-03 0.3405966331 0.0117097068 3612.3817
27 -154.1276362584 0.351E-03 0.3409154289 0.0117159070 3755.0923
28 -154.1278189657 0.385E-03 0.3420253748 0.0117464506 3880.3850
29 -154.1280864489 0.459E-03 0.3439184673 0.0117858068 3994.2843
30 -154.1280284136 0.447E-03 0.3437646415 0.0117714210 4106.3291
31 -154.1279481152 0.437E-03 0.3430673004 0.0117673688 4114.9619
32 -154.1280069620 0.427E-03 0.3434801748 0.0117760776 4274.9613
33 -154.1280734109 0.419E-03 0.3439987734 0.0117829043 4345.4789
34 -154.1279926189 0.415E-03 0.3434363511 0.0117741829 4443.3540
35 -154.1279725803 0.403E-03 0.3431040304 0.0117757519 4500.7889
36 -154.1280716256 0.402E-03 0.3436062006 0.0117965309 4623.0670
37 -154.1280713290 0.391E-03 0.3435998076 0.0117974896 4629.9310
39 -154.1281508618 0.386E-03 0.3440299128 0.0118129452 4686.9540
40 -154.1281518789 0.376E-03 0.3441235080 0.0118120536 4719.8303
41 -154.1282084328 0.371E-03 0.3444673956 0.0118218927 4923.8984
42 -154.1281763325 0.364E-03 0.3442436943 0.0118168288 4981.7430
43 -154.1281627765 0.352E-03 0.3440662672 0.0118169253 5118.1302
45 -154.1282806467 0.348E-03 0.3450062168 0.0118337187 5182.5251
46 -154.1282427991 0.342E-03 0.3447999262 0.0118283524 5230.2180
47 -154.1281721021 0.330E-03 0.3444128328 0.0118138801 5437.1346
50 -154.1281991187 0.302E-03 0.3444957016 0.0118205624 5502.9640
51 -154.1282013161 0.296E-03 0.3445844451 0.0118188157 5549.4620
52 -154.1282567928 0.296E-03 0.3450461501 0.0118236900 5589.5401
53 -154.1282944469 0.293E-03 0.3453122404 0.0118288105 5604.3711
54 -154.1282627248 0.284E-03 0.3450194000 0.0118276914 5671.7152
55 -154.1282120961 0.283E-03 0.3446174917 0.0118215855 5682.8371
56 -154.1281863103 0.279E-03 0.3444853146 0.0118164259 5717.8671
58 -154.1281916104 0.270E-03 0.3445120792 0.0118171748 5786.1632
60 -154.1281874134 0.261E-03 0.3446750520 0.0118123786 5790.5110
61 -154.1282017096 0.254E-03 0.3448159976 0.0118115205 5837.8388
62 -154.1282476059 0.254E-03 0.3451242556 0.0118181944 5885.3120
63 -154.1282160275 0.252E-03 0.3448707491 0.0118140002 5961.7874
65 -154.1282218354 0.245E-03 0.3447464164 0.0118193330 6016.2304
67 -154.1282246778 0.238E-03 0.3448372918 0.0118186718 6030.8491
68 -154.1282174314 0.234E-03 0.3447569781 0.0118176710 6051.8650
69 -154.1281747570 0.235E-03 0.3444598826 0.0118107474 6149.2938
70 -154.1281953201 0.232E-03 0.3445851423 0.0118143061 6183.7181
71 -154.1281812364 0.229E-03 0.3444553311 0.0118139421 6210.1591
72 -154.1281552914 0.227E-03 0.3442779130 0.0118096802 6228.3571
73 -154.1281548788 0.224E-03 0.3443011121 0.0118090494 6282.8111
74 -154.1281910065 0.224E-03 0.3445222151 0.0118154439 6364.2469
76 -154.1281741011 0.218E-03 0.3443361684 0.0118144384 6402.1470
77 -154.1281810318 0.216E-03 0.3444791314 0.0118124235 6477.5944
78 -154.1281606526 0.214E-03 0.3442877212 0.0118106965 6530.2541
80 -154.1281744686 0.204E-03 0.3443541534 0.0118122181 6627.6233
81 -154.1282005262 0.203E-03 0.3445668351 0.0118153384 6642.7537
82 -154.1281925885 0.200E-03 0.3445278351 0.0118133228 6666.5873
83 -154.1281933825 0.198E-03 0.3444911152 0.0118145402 6698.0037
84 -154.1282166349 0.197E-03 0.3447385338 0.0118160866 6704.5093
85 -154.1282399389 0.196E-03 0.3449158482 0.0118186993 6770.3939
86 -154.1282333114 0.194E-03 0.3449363254 0.0118157439 6780.8990
87 -154.1282365001 0.192E-03 0.3449572572 0.0118165606 6867.0190
89 -154.1282618372 0.188E-03 0.3452349995 0.0118168796 6903.2219
91 -154.1282579870 0.191E-03 0.3451940602 0.0118161145 6973.1800
92 -154.1282721841 0.189E-03 0.3453743887 0.0118158995 6988.0204
93 -154.1282962012 0.189E-03 0.3455042743 0.0118202448 7030.2070
95 -154.1283190833 0.185E-03 0.3455595520 0.0118254515 7067.1419
96 -154.1283214078 0.183E-03 0.3456111219 0.0118247194 7132.4097
97 -154.1283034059 0.182E-03 0.3454690798 0.0118235580 7201.3009
100 -154.1282935996 0.178E-03 0.3454328150 0.0118212560 7235.9852
101 -154.1283063085 0.179E-03 0.3455491098 0.0118219012 7253.6398
103 -154.1283228219 0.176E-03 0.3456668613 0.0118248060 7304.0900
104 -154.1283574497 0.178E-03 0.3458446414 0.0118314070 7358.7173
105 -154.1283885653 0.179E-03 0.3460341316 0.0118364022 7423.5670
108 -154.1283750407 0.175E-03 0.3459768318 0.0118329897 7438.0392
109 -154.1283667238 0.174E-03 0.3459404825 0.0118312782 7456.1880
110 -154.1283748302 0.172E-03 0.3460137831 0.0118316671 7514.8986
111 -154.1283515579 0.172E-03 0.3458187451 0.0118293502 7573.2390
113 -154.1283330867 0.164E-03 0.3457716293 0.0118244035 7587.6330
114 -154.1283232026 0.163E-03 0.3456842995 0.0118229678 7664.6058
115 -154.1283315999 0.162E-03 0.3457602959 0.0118237335 7685.4009
118 -154.1282976630 0.159E-03 0.3455582336 0.0118175393 7720.1040
119 -154.1282971272 0.158E-03 0.3455532291 0.0118174495 7762.1120
120 -154.1282818585 0.157E-03 0.3454800368 0.0118141602 7797.5040
121 -154.1282733471 0.156E-03 0.3454250246 0.0118127381 7817.0121
122 -154.1282622894 0.155E-03 0.3453076104 0.0118129173 7866.1411
123 -154.1282511124 0.154E-03 0.3452391663 0.0118116352 7884.2515
124 -154.1282523406 0.153E-03 0.3452511709 0.0118114279 7944.7550
125 -154.1282338456 0.152E-03 0.3451121026 0.0118089874 7998.2940
126 -154.1282227691 0.152E-03 0.3450654934 0.0118063918 8058.7745
127 -154.1282429275 0.152E-03 0.3452225401 0.0118088679 8122.9116
131 -154.1282124074 0.149E-03 0.3450594616 0.0118033901 8155.6016
134 -154.1282317457 0.151E-03 0.3451793733 0.0118070866 8217.2684
136 -154.1281980148 0.151E-03 0.3449315931 0.0118021002 8320.2119
137 -154.1281978899 0.150E-03 0.3448814047 0.0118036589 8345.9573
138 -154.1281875944 0.149E-03 0.3448262301 0.0118019135 8384.5224
141 -154.1282013377 0.146E-03 0.3450268560 0.0118016705 8407.8088
142 -154.1281935939 0.146E-03 0.3449637095 0.0118006594 8475.3219
144 -154.1282144810 0.145E-03 0.3450983180 0.0118036207 8486.1384
145 -154.1282132568 0.144E-03 0.3450899560 0.0118033589 8546.3390
146 -154.1281602857 0.145E-03 0.3447011869 0.0117970584 8560.4728
147 -154.1281871092 0.147E-03 0.3448411674 0.0118024217 8585.2030
148 -154.1282070438 0.147E-03 0.3449439675 0.0118063858 8614.9024
149 -154.1282044885 0.146E-03 0.3449327723 0.0118060607 8640.6734
151 -154.1282261472 0.145E-03 0.3450407153 0.0118099534 8654.9993
152 -154.1282058556 0.146E-03 0.3449423694 0.0118058143 8731.4131
153 -154.1281660728 0.146E-03 0.3446799870 0.0117993543 8828.8003
157 -154.1281658285 0.144E-03 0.3446489949 0.0118003148 8883.1108
158 -154.1281701382 0.143E-03 0.3447103780 0.0118002625 8898.8603
160 -154.1281800421 0.142E-03 0.3447256048 0.0118035540 8908.9781
161 -154.1281938596 0.142E-03 0.3448074464 0.0118057004 8914.1004
162 -154.1282049463 0.141E-03 0.3448618617 0.0118077943 8921.2279
163 -154.1281969006 0.140E-03 0.3448009547 0.0118069618 8958.7153
165 -154.1281799493 0.139E-03 0.3447535157 0.0118023318 8997.5537
167 -154.1281251783 0.142E-03 0.3444623417 0.0117911671 9016.2911
168 -154.1281393491 0.142E-03 0.3445417015 0.0117937615 9080.8803
170 -154.1281483867 0.141E-03 0.3445758030 0.0117965036 9102.8520
171 -154.1281730597 0.142E-03 0.3447150788 0.0118009997 9145.9310
172 -154.1281785242 0.141E-03 0.3447502736 0.0118018901 9147.7260
173 -154.1282064403 0.143E-03 0.3449341947 0.0118062585 9157.9750
174 -154.1281763384 0.145E-03 0.3447427230 0.0118013495 9180.0816
175 -154.1281612536 0.145E-03 0.3446431857 0.0117988990 9214.7850
176 -154.1281557315 0.145E-03 0.3446196303 0.0117976230 9231.1680
177 -154.1281558454 0.144E-03 0.3446092434 0.0117979741 9295.1604
181 -154.1281571872 0.146E-03 0.3445514577 0.0117997172 9306.1894
182 -154.1281552793 0.145E-03 0.3445112654 0.0118002474 9345.6780
185 -154.1281606685 0.143E-03 0.3445438125 0.0118013225 9376.5485
187 -154.1281256819 0.144E-03 0.3443165978 0.0117956055 9402.3433
188 -154.1281450344 0.144E-03 0.3444318801 0.0117992976 9451.3839
190 -154.1281522968 0.146E-03 0.3444871118 0.0118004596 9467.8120
191 -154.1281477540 0.145E-03 0.3444254321 0.0118006002 9470.9550
192 -154.1281520440 0.144E-03 0.3444795121 0.0118008573 9525.4602
193 -154.1281716910 0.145E-03 0.3446065830 0.0118039845 9534.2012
195 -154.1281733592 0.145E-03 0.3446276708 0.0118038589 9568.4361
197 -154.1281764834 0.143E-03 0.3446279223 0.0118046756 9599.3804
198 -154.1281906897 0.143E-03 0.3447222915 0.0118069217 9603.8834
199 -154.1281706566 0.144E-03 0.3445754478 0.0118042386 9619.9477
201 -154.1281915837 0.144E-03 0.3446932205 0.0118079102 9640.8788
203 -154.1281837637 0.142E-03 0.3446871404 0.0118053741 9666.1293
205 -154.1281741909 0.141E-03 0.3445877878 0.0118050723 9687.9411
206 -154.1281710310 0.141E-03 0.3445807582 0.0118041371 9691.5021
207 -154.1281658665 0.140E-03 0.3445574464 0.0118032041 9726.3473
208 -154.1281792389 0.140E-03 0.3446629438 0.0118047555 9732.0007
210 -154.1281632688 0.135E-03 0.3445321763 0.0118034381 9755.0481
213 -154.1281804553 0.134E-03 0.3446645160 0.0118054640 9800.3800
215 -154.1281779185 0.134E-03 0.3446525204 0.0118051213 9843.1957
216 -154.1281800550 0.133E-03 0.3446983024 0.0118045451 9890.5841
218 -154.1282028492 0.134E-03 0.3448165079 0.0118087655 9907.9133
221 -154.1282059769 0.130E-03 0.3448660028 0.0118084102 9939.8820
222 -154.1281973077 0.130E-03 0.3447850299 0.0118078281 9943.5191
223 -154.1282018281 0.129E-03 0.3448437990 0.0118079904 9956.9134
224 -154.1282140036 0.129E-03 0.3448744882 0.0118113425 9980.5217
226 -154.1282080354 0.128E-03 0.3448372074 0.0118102395 9993.2501
227 -154.1281913484 0.129E-03 0.3447332715 0.0118074725 10009.8009
228 -154.1281856825 0.128E-03 0.3447070580 0.0118062755 10061.4113
229 -154.1281901348 0.128E-03 0.3447130041 0.0118075409 10094.8250
230 -154.1281933930 0.127E-03 0.3447689001 0.0118071590 10112.9253
231 -154.1281942495 0.127E-03 0.3447534758 0.0118080225 10123.7495
232 -154.1282006359 0.126E-03 0.3447674071 0.0118099632 10132.3997
233 -154.1281732754 0.126E-03 0.3446136070 0.0118050652 10136.3509
234 -154.1281622350 0.126E-03 0.3445206045 0.0118038786 10191.8899
237 -154.1281498151 0.125E-03 0.3444562796 0.0118014678 10197.4976
239 -154.1281442557 0.124E-03 0.3444339369 0.0118002397 10235.6917
242 -154.1281450893 0.123E-03 0.3444380186 0.0118004005 10278.7711
244 -154.1281571049 0.123E-03 0.3445725281 0.0118009709 10283.4950
245 -154.1281540189 0.122E-03 0.3445259922 0.0118012144 10301.0000
246 -154.1281492039 0.122E-03 0.3444745023 0.0118009799 10348.0377
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.649792 GB ] [ VIRT MEM : 24.156799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94856.711132 s ] [ CPU TIME: 6578234.717713 s ] <<<<< ..
* Number of generators 10176370
.. >>>>> [ RES MEM : 17.649792 GB ] [ VIRT MEM : 24.156799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94856.732451 s ] [ CPU TIME: 6578234.738933 s ] <<<<< ..
* Number of selectors 10176370
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 10693220
* Number of fragmented tasks 16385
* Number of threads for PT2 72
* Memory (Gb) 9.916225187107921
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1086521672 0.201E-02 0.3628560001 0.0132056322 576.5502
4 -154.1096147309 0.166E-02 0.3717828718 0.0132867464 712.9522
5 -154.1093715738 0.130E-02 0.3703622976 0.0132400851 898.1315
6 -154.1092563097 0.105E-02 0.3711584573 0.0131670921 1006.0513
7 -154.1089591764 0.931E-03 0.3685357392 0.0131462808 1077.7231
8 -154.1089240224 0.802E-03 0.3682881004 0.0131401863 1208.9200
9 -154.1088956747 0.706E-03 0.3686271617 0.0131128188 1329.4153
10 -154.1088426623 0.643E-03 0.3688477444 0.0130872603 1377.8612
11 -154.1087011445 0.594E-03 0.3673594044 0.0130854666 1406.5430
12 -154.1087688785 0.545E-03 0.3670115970 0.0131184190 1476.6524
13 -154.1087093353 0.504E-03 0.3662932320 0.0131210216 1512.2495
14 -154.1088836731 0.498E-03 0.3676836693 0.0131400800 1594.3203
15 -154.1088985546 0.463E-03 0.3678939889 0.0131360366 1682.5892
17 -154.1090546476 0.423E-03 0.3687362476 0.0131630056 1700.8612
18 -154.1089241967 0.432E-03 0.3681330575 0.0131357658 1784.1709
19 -154.1088231280 0.421E-03 0.3677266170 0.0131110333 1856.4920
20 -154.1088222014 0.399E-03 0.3676054053 0.0131109587 1962.5321
22 -154.1088009268 0.350E-03 0.3674940954 0.0131091713 2004.6197
23 -154.1087649070 0.336E-03 0.3675234834 0.0130945586 2058.6782
24 -154.1088768233 0.341E-03 0.3681088248 0.0131172040 2091.0143
25 -154.1088919315 0.327E-03 0.3682741620 0.0131169734 2141.0069
27 -154.1088387784 0.328E-03 0.3680358711 0.0131056394 2208.7529
28 -154.1088414891 0.316E-03 0.3680212191 0.0131053917 2319.9113
29 -154.1087958189 0.309E-03 0.3675572449 0.0131059280 2380.0202
30 -154.1087344964 0.304E-03 0.3672783986 0.0130927484 2458.1502
31 -154.1087401141 0.296E-03 0.3672354665 0.0130971409 2469.6893
32 -154.1088264780 0.299E-03 0.3677904599 0.0131098556 2550.9853
33 -154.1088483190 0.291E-03 0.3676680733 0.0131202082 2595.2643
34 -154.1089591272 0.301E-03 0.3680871175 0.0131482332 2681.4233
36 -154.1090427458 0.296E-03 0.3682412505 0.0131707723 2716.8033
37 -154.1090053882 0.290E-03 0.3678728053 0.0131700433 2729.2523
38 -154.1090950272 0.296E-03 0.3682263642 0.0131913244 2764.7772
39 -154.1089914730 0.304E-03 0.3675674834 0.0131741862 2789.9058
40 -154.1089514557 0.299E-03 0.3671320526 0.0131744614 2821.2192
41 -154.1089889551 0.294E-03 0.3676570715 0.0131734583 2898.3392
42 -154.1089498965 0.290E-03 0.3675968183 0.0131619362 2950.8827
43 -154.1087802781 0.311E-03 0.3664644455 0.0131359488 3010.9002
45 -154.1088401375 0.300E-03 0.3670476463 0.0131416775 3016.1452
46 -154.1087814505 0.299E-03 0.3666938224 0.0131315991 3040.2463
47 -154.1086827410 0.304E-03 0.3661483665 0.0131132481 3104.5917
48 -154.1086816753 0.298E-03 0.3661359758 0.0131134304 3140.5062
49 -154.1086716255 0.292E-03 0.3661588317 0.0131100545 3155.0873
50 -154.1086689703 0.286E-03 0.3661969185 0.0131075012 3186.8853
51 -154.1086321616 0.277E-03 0.3661046174 0.0130964007 3214.2418
52 -154.1085700575 0.278E-03 0.3657050433 0.0130858823 3271.1129
54 -154.1085384356 0.269E-03 0.3656211213 0.0130770548 3295.0341
55 -154.1085408672 0.264E-03 0.3656770038 0.0130761952 3317.4549
56 -154.1085051450 0.262E-03 0.3654832813 0.0130696080 3360.1012
58 -154.1084861194 0.257E-03 0.3652474868 0.0130712587 3382.9053
60 -154.1085387522 0.251E-03 0.3657474731 0.0130754709 3384.5063
61 -154.1085322891 0.247E-03 0.3657557703 0.0130725357 3434.2214
62 -154.1085544410 0.244E-03 0.3658605666 0.0130763540 3453.1332
63 -154.1085145942 0.243E-03 0.3655870945 0.0130705829 3498.9987
68 -154.1084020393 0.240E-03 0.3645968381 0.0130623973 3518.7863
69 -154.1083968325 0.237E-03 0.3646735375 0.0130576167 3534.0902
70 -154.1084079434 0.234E-03 0.3647089103 0.0130604812 3561.9223
71 -154.1084411584 0.233E-03 0.3649570146 0.0130655149 3574.6724
73 -154.1084229828 0.222E-03 0.3646783163 0.0130677647 3582.3467
74 -154.1084686377 0.224E-03 0.3650242156 0.0130736325 3653.5164
76 -154.1084623700 0.218E-03 0.3650384460 0.0130708616 3660.7543
77 -154.1084894175 0.217E-03 0.3652737982 0.0130729341 3685.0855
78 -154.1084959428 0.214E-03 0.3652564797 0.0130753412 3723.1932
80 -154.1085228357 0.210E-03 0.3654555417 0.0130785962 3740.8415
82 -154.1085446729 0.208E-03 0.3654551890 0.0130867602 3829.6395
86 -154.1086311008 0.206E-03 0.3658787999 0.0131031677 3832.6945
87 -154.1086253999 0.204E-03 0.3658525617 0.0131019957 3868.2992
89 -154.1086112887 0.200E-03 0.3657357226 0.0130993141 3877.4712
90 -154.1086152277 0.198E-03 0.3658144595 0.0130990580 3887.6712
91 -154.1086441938 0.197E-03 0.3660372387 0.0131026909 3935.7630
92 -154.1086771474 0.196E-03 0.3662605111 0.0131069134 3943.8230
93 -154.1086847326 0.194E-03 0.3662845664 0.0131084030 3964.0243
95 -154.1086895596 0.190E-03 0.3662941454 0.0131102798 3983.1716
96 -154.1086771733 0.189E-03 0.3661858134 0.0131093138 3997.8124
97 -154.1087096249 0.189E-03 0.3663917843 0.0131155732 4023.9451
100 -154.1087342382 0.185E-03 0.3667978311 0.0131123210 4044.2213
101 -154.1087546536 0.184E-03 0.3668955730 0.0131164121 4062.2058
103 -154.1087558794 0.182E-03 0.3669834065 0.0131150646 4092.6736
104 -154.1087513439 0.181E-03 0.3670167468 0.0131124045 4120.0574
105 -154.1087441736 0.179E-03 0.3669389342 0.0131120482 4137.9632
107 -154.1087438167 0.180E-03 0.3669307109 0.0131119371 4140.4222
108 -154.1087372391 0.179E-03 0.3669021502 0.0131105621 4146.0123
109 -154.1086927713 0.172E-03 0.3665953648 0.0131048572 4153.5572
110 -154.1086849661 0.171E-03 0.3665469505 0.0131033663 4180.6760
111 -154.1086626676 0.171E-03 0.3663637083 0.0131009715 4205.2103
113 -154.1086925069 0.169E-03 0.3665553247 0.0131053072 4230.5733
114 -154.1087057501 0.168E-03 0.3665574396 0.0131095702 4255.6346
118 -154.1087005800 0.162E-03 0.3665987973 0.0131058669 4271.3361
119 -154.1087181928 0.162E-03 0.3667672400 0.0131073950 4278.5083
120 -154.1087739210 0.155E-03 0.3671403973 0.0131154279 4320.1697
122 -154.1087564392 0.152E-03 0.3670181199 0.0131130254 4336.6394
125 -154.1086955921 0.156E-03 0.3666665890 0.0131014534 4350.7767
126 -154.1087096678 0.155E-03 0.3668031766 0.0131026293 4390.7592
131 -154.1087618707 0.151E-03 0.3672165825 0.0131081480 4414.9003
135 -154.1087086490 0.149E-03 0.3668464647 0.0131014963 4449.3158
137 -154.1087115288 0.148E-03 0.3668647645 0.0131018425 4459.3002
138 -154.1087149517 0.147E-03 0.3669176416 0.0131015039 4470.8993
139 -154.1087229979 0.146E-03 0.3669859142 0.0131023477 4487.4962
141 -154.1087554548 0.146E-03 0.3671082342 0.0131096144 4499.1002
143 -154.1087246551 0.144E-03 0.3668292597 0.0131080396 4506.1523
144 -154.1087253934 0.143E-03 0.3668201001 0.0131082499 4531.4075
146 -154.1087604714 0.143E-03 0.3670680994 0.0131131120 4539.4551
147 -154.1087774363 0.143E-03 0.3672322558 0.0131143412 4542.1366
148 -154.1087839426 0.143E-03 0.3672445606 0.0131161240 4565.8191
149 -154.1088127245 0.144E-03 0.3674181656 0.0131210157 4578.9082
150 -154.1087813377 0.147E-03 0.3671915141 0.0131165080 4589.1192
152 -154.1087822690 0.146E-03 0.3672067678 0.0131163544 4610.6613
153 -154.1087828387 0.145E-03 0.3672323899 0.0131157339 4614.8423
154 -154.1087742318 0.142E-03 0.3672622303 0.0131105698 4628.8793
155 -154.1087718429 0.141E-03 0.3672695471 0.0131093731 4658.2263
156 -154.1087805982 0.141E-03 0.3673618053 0.0131097073 4666.6294
159 -154.1087504781 0.140E-03 0.3671736478 0.0131050584 4699.7453
160 -154.1087563307 0.139E-03 0.3672355500 0.0131052164 4704.2731
161 -154.1087651674 0.138E-03 0.3673158759 0.0131058047 4705.7551
163 -154.1087626702 0.137E-03 0.3673070887 0.0131047680 4725.3698
165 -154.1087838525 0.136E-03 0.3673320475 0.0131120049 4728.5042
167 -154.1087646549 0.135E-03 0.3672367308 0.0131076586 4756.3139
169 -154.1087513183 0.134E-03 0.3671703070 0.0131048828 4776.6475
170 -154.1087491161 0.133E-03 0.3671669333 0.0131040956 4778.8539
171 -154.1087426336 0.133E-03 0.3671534976 0.0131021149 4809.2578
175 -154.1087116130 0.130E-03 0.3669461698 0.0130979038 4832.0232
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 0.8930364 1.189739 0.9411944
# Total weight 0.8930364 1.331365 0.9856461
.. >>>>> [ RES MEM : 16.218555 GB ] [ VIRT MEM : 23.084385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99731.377951 s ] [ CPU TIME: 6921561.013577 s ] <<<<< ..
* Number of generators 19363292
.. >>>>> [ RES MEM : 16.218555 GB ] [ VIRT MEM : 23.084385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99731.419591 s ] [ CPU TIME: 6921561.055062 s ] <<<<< ..
* Number of selectors 19363292
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7100408 0.9542660 1.475867
# Total weight 0.7100408 1.067861 1.545571
Summary at N_det = 19731377
-----------------------------------
# ============ ============================= ============================= =============================
State 1 State 2 State 3
# ============ ============================= ============================= =============================
# E -154.12719533 -154.06688111 -154.04204308
# Excit. (au) 0.00000000 0.06031422 0.08515226
# Excit. (eV) 0.00000000 1.64123416 2.31711179
# PT2 -0.05909032 0.00011541 -0.06128402 0.00011842 -0.06666853 0.00013046
# rPT2 -0.05843654 0.00011414 -0.06056912 0.00011704 -0.06580661 0.00012877
#
# E+PT2 -154.18628565 0.00011541 -154.12816513 0.00011842 -154.10871161 0.00013046
# E+rPT2 -154.18563187 0.00011414 -154.12745023 0.00011704 -154.10784968 0.00012877
# Excit. (au) 0.00000000 0.00016322 0.05812052 0.00016536 0.07757404 0.00017418
# Excit. (eV) 0.00000000 0.00444138 1.58154056 0.00449965 2.11089796 0.00473974
# ============ ============================= ============================= =============================
N_det = 19731377
N_states = 3
N_sop = 751781
* State 1
< S^2 > = 1.725328915792634E-014
E = -154.127195333192
Variance = 0.336879347793648
PT norm = 0.105772989061422
PT2 = -5.909031936692480E-002
rPT2 = -5.843653577485280E-002
E+PT2 = -154.186285652559 +/- 1.154123304679101E-004
E+rPT2 = -154.185631868967 +/- 1.141353922351994E-004
* State 2
< S^2 > = 9.326365148831144E-016
E = -154.066881113308
Variance = 0.344591791656121
PT norm = 0.108641658164372
PT2 = -6.128401806430478E-002
rPT2 = -6.056912014033825E-002
E+PT2 = -154.128165131372 +/- 1.184214919725048E-004
E+rPT2 = -154.127450233448 +/- 1.170400669054452E-004
* State 3
< S^2 > = 7.552327034157715E-011
E = -154.042043077971
Variance = 0.366946169778268
PT norm = 0.114446073920908
PT2 = -6.666853498028238E-002
rPT2 = -6.580660637817350E-002
E+PT2 = -154.108711612951 +/- 1.304587164712880E-004
E+rPT2 = -154.107849684349 +/- 1.287720722521781E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.031421988424768E-002 1.64123416038133
Delta E = 8.515225522083369E-002 2.31711179171600
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.812052118686770E-002 1.58154055501540
Delta E = 7.757403960747611E-002 2.11089796082757
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.818163551876410E-002 1.58320356134110
Delta E = 7.778218461751862E-002 2.11656187725475
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.081602958370
Vee = 149.348223567053
Vecp = 0.000000000000000E+000
T = 154.156364451081
State 2
---------
Vnn = 99.4498196070447
Ven = -556.756392483433
Vee = 149.153156509194
Vecp = 0.000000000000000E+000
T = 154.086535253886
State 3
---------
Vnn = 99.4498196070447
Ven = -556.534045366330
Vee = 149.067824862214
Vecp = 0.000000000000000E+000
T = 153.974357819100
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0639 -154.20321730
-0.0704 -154.20396119
-0.0773 -154.20745788
-0.0852 -154.21068775
-0.0978 -154.21062308
-0.1131 -154.20743279
-0.2159 -154.19641600
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0658 -154.14374810 0.05946921 1.61824023
-0.0711 -154.14479808 0.05916310 1.60991069
-0.0798 -154.14678785 0.06067003 1.65091627
-0.0897 -154.15113890 0.05954886 1.62040754
-0.1040 -154.15217615 0.05844693 1.59042260
-0.1170 -154.15021802 0.05721476 1.55689364
-0.1876 -154.14922316 0.04719284 1.28418298
=========== =================== =================== ===================
State 3
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0683 -154.12880830 0.07440900 2.02477292
-0.0702 -154.12752338 0.07643780 2.07997937
-0.0735 -154.12919760 0.07826028 2.12957158
-0.0789 -154.13085212 0.07983563 2.17243903
-0.0979 -154.12791572 0.08270736 2.25058284
-0.1669 -154.12107607 0.08635671 2.34988679
-0.2189 -154.11423764 0.08217835 2.23618779
=========== =================== =================== ===================
Wall time: 27:43:16
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