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

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Date: 25/01/2021 10:23:38
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.0.98:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001929 s ] [ CPU TIME: 1.510307 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019241 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003657 s ] [ CPU TIME: 1.605746 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012561 s ] [ CPU TIME: 2.095742 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021395 s ] [ CPU TIME: 2.580244 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034494 s ] [ CPU TIME: 3.292589 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019688 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037601 s ] [ CPU TIME: 3.488823 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041428 s ] [ CPU TIME: 3.716870 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044613 s ] [ CPU TIME: 3.907730 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048082 s ] [ CPU TIME: 4.134901 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019886 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049189 s ] [ CPU TIME: 4.209524 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.108865 s ] [ CPU TIME: 7.077441 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112201 s ] [ CPU TIME: 7.291896 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115433 s ] [ CPU TIME: 7.498894 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.066917 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117811 s ] [ CPU TIME: 7.652485 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 : 92.8133190000000 s
wall time : 1.61278390884399 s ( x 57.5485150186837 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.073280 GB ] [ VIRT MEM : 5.166687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.704716 s ] [ CPU TIME: 99.552414 s ] <<<<< ..
Buffers : 17.57608 MB / core
7.142857 % in 2.96895980834961 s 52.3237724304199 MB
Molecular integrals provided:
Size of MO map 52.2580261230469 MB
Number of MO integrals: 2811000
cpu time : 237.609727000000 s
wall time : 3.41348195075989 s ( x 69.6091939045129 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.506485 GB ] [ VIRT MEM : 5.680511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.077877 s ] [ CPU TIME: 334.806701 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.506485 GB ] [ VIRT MEM : 5.680511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.079478 s ] [ CPU TIME: 334.919651 s ] <<<<< ..
* Number of determinants 1321
* Dimension of the psi arrays 100000
Read psi_coef 1321 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.508038 GB ] [ VIRT MEM : 5.682011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.091931 s ] [ CPU TIME: 335.636874 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.508038 GB ] [ VIRT MEM : 5.682011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.092542 s ] [ CPU TIME: 335.680105 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.511059 GB ] [ VIRT MEM : 5.684998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.123207 s ] [ CPU TIME: 337.478633 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.511131 GB ] [ VIRT MEM : 5.684998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.142907 s ] [ CPU TIME: 338.825488 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.511131 GB ] [ VIRT MEM : 5.684998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.143526 s ] [ CPU TIME: 338.869670 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.512058 GB ] [ VIRT MEM : 5.687984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.144764 s ] [ CPU TIME: 338.952671 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.529282 GB ] [ VIRT MEM : 5.713425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.148738 s ] [ CPU TIME: 339.216191 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.529282 GB ] [ VIRT MEM : 5.713425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.149314 s ] [ CPU TIME: 339.257116 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.529282 GB ] [ VIRT MEM : 5.713425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.150653 s ] [ CPU TIME: 339.351067 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.529282 GB ] [ VIRT MEM : 5.713425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.151209 s ] [ CPU TIME: 339.390631 s ] <<<<< ..
* Number of unique alpha determinants 661
* Number of unique beta determinants 661
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.530666 GB ] [ VIRT MEM : 5.719410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.157596 s ] [ CPU TIME: 339.816967 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.530666 GB ] [ VIRT MEM : 5.719410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.158953 s ] [ CPU TIME: 339.912646 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.533169 GB ] [ VIRT MEM : 5.785629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.183339 s ] [ CPU TIME: 340.708947 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.533169 GB ] [ VIRT MEM : 5.785629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.184011 s ] [ CPU TIME: 340.755518 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.533363 GB ] [ VIRT MEM : 5.785629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.187091 s ] [ CPU TIME: 340.967542 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.533363 GB ] [ VIRT MEM : 5.785629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.188749 s ] [ CPU TIME: 341.081470 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.655745 s ] [ CPU TIME: 374.387388 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.656349 s ] [ CPU TIME: 374.430785 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.657420 s ] [ CPU TIME: 374.505389 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.658644 s ] [ CPU TIME: 374.591563 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.658910 s ] [ CPU TIME: 374.610678 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.902164 GB ] [ VIRT MEM : 7.668282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.659540 s ] [ CPU TIME: 374.654683 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.668496 s ] [ CPU TIME: 375.286275 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.669094 s ] [ CPU TIME: 375.328912 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.669973 s ] [ CPU TIME: 375.390831 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.671205 s ] [ CPU TIME: 375.477149 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.672432 s ] [ CPU TIME: 375.563145 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.673169 s ] [ CPU TIME: 375.615251 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.674074 s ] [ CPU TIME: 375.678819 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.674644 s ] [ CPU TIME: 375.718871 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.908512 GB ] [ VIRT MEM : 7.677605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.674921 s ] [ CPU TIME: 375.738808 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.3829188644886017E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.5993895135 0.000000 0.116E-17 -153.5817161339 0.000000 0.687E-10
2 -153.5993895135 0.000000 0.355E-18 -153.5817161340 0.000000 0.453E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 0.911263 GB ] [ VIRT MEM : 7.678005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.717239 s ] [ CPU TIME: 378.732084 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.911263 GB ] [ VIRT MEM : 7.678005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.718253 s ] [ CPU TIME: 378.803946 s ] <<<<< ..
* Energy of state 1 -153.5993895134875
* S^2 of state 1 0.4225604164835744E-18
* Energy of state 2 -153.5817161339726
* S^2 of state 2 0.2924560482658731E-10
* Saved determinants 1321
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.804326 s ] [ CPU TIME: 383.828101 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.123266
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.805147 s ] [ CPU TIME: 383.887144 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.806399 s ] [ CPU TIME: 383.976009 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.811669 s ] [ CPU TIME: 384.350303 s ] <<<<< ..
* Number of generators 318
.. >>>>> [ RES MEM : 0.911579 GB ] [ VIRT MEM : 7.678249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.811908 s ] [ CPU TIME: 384.368650 s ] <<<<< ..
* Number of selectors 318
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.5993895134875
* PT2 Energy denominator -153.5817161339726
.. >>>>> [ RES MEM : 0.916607 GB ] [ VIRT MEM : 7.687222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.833766 s ] [ CPU TIME: 385.922471 s ] <<<<< ..
* Number of generators 37
.. >>>>> [ RES MEM : 0.916607 GB ] [ VIRT MEM : 7.687222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.834058 s ] [ CPU TIME: 385.944603 s ] <<<<< ..
* Number of selectors 37
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 37
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2135789763182402E-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 : 0.920933 GB ] [ VIRT MEM : 7.693138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.895803 s ] [ CPU TIME: 389.679709 s ] <<<<< ..
36 -154.2677481196 0.00 1.5921994811 0.6647635915 0.6175
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 0.930946 GB ] [ VIRT MEM : 7.708763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.484813 s ] [ CPU TIME: 412.825724 s ] <<<<< ..
* Number of generators 332
.. >>>>> [ RES MEM : 0.930946 GB ] [ VIRT MEM : 7.708763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.485089 s ] [ CPU TIME: 412.844113 s ] <<<<< ..
* Number of selectors 332
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 332
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2137248083949089E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
294 -154.1758356330 0.333E-02 1.5579409657 0.2818719498 1.0332
331 -154.1772887014 0.00 1.5575530806 0.2831070980 1.0806
========== ================= =========== =============== =============== =================
n_d = 1868
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.123266
.. >>>>> [ RES MEM : 0.945930 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.590861 s ] [ CPU TIME: 487.919436 s ] <<<<< ..
* Number of generators 318
.. >>>>> [ RES MEM : 0.945930 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.591143 s ] [ CPU TIME: 487.939863 s ] <<<<< ..
* Number of selectors 318
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7484987 1.336008
# Total weight 0.7484987 2.836700
* Correlation ratio 0.1181967827167099E-08
Summary at N_det = 1321
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.59938951 -153.58171613
# Excit. (au) 0.00000000 0.01767338
# Excit. (eV) 0.00000000 0.48091734
# PT2 -0.66835861 0.00000000 -0.59557257 0.00000000
# rPT2 -0.40147358 0.00000000 -0.46416435 0.00000000
#
# E+PT2 -154.26774812 0.00000000 -154.17728870 0.00000000
# E+rPT2 -154.00086310 0.00000000 -154.04588048 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.09045942 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.46152711 0.00000000
# ============ ============================= =============================
N_det = 1321
N_states = 2
N_sop = 661
* State 1
< S^2 > = 4.225604164835744E-019
E = -153.599389513488
Variance = 1.59219948105772
PT norm = 0.815330357271264
PT2 = -0.668358606071496
rPT2 = -0.401473584290769
E+PT2 = -154.267748119559 +/- 0.000000000000000E+000
E+rPT2 = -154.000863097778 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.924560482658731E-011
E = -153.581716133973
Variance = 1.55755308062314
PT norm = 0.532078093903982
PT2 = -0.595572567394368
rPT2 = -0.464164346309749
E+PT2 = -154.177288701367 +/- 0.000000000000000E+000
E+rPT2 = -154.045880480282 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.767337951491754E-002 0.480917339972789
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 9.045941819204528E-002 2.46152710836570
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -4.501738250408494E-002 -1.22498585107213
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.945930 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.594647 s ] [ CPU TIME: 488.179786 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 = -556.207021961501
Vee = 149.654680942662
Vecp = 0.000000000000000E+000
T = 153.503131898307
State 2
---------
Vnn = 99.4498196070447
Ven = -556.048788405903
Vee = 149.543761715651
Vecp = 0.000000000000000E+000
T = 153.473490949235
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.953529 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.612308 s ] [ CPU TIME: 489.383052 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.953529 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.615410 s ] [ CPU TIME: 489.584285 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.953529 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.618117 s ] [ CPU TIME: 489.765020 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 0.953529 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.635730 s ] [ CPU TIME: 490.939771 s ] <<<<< ..
* Number of unique alpha determinants 1028
* Number of unique beta determinants 1028
.. >>>>> [ RES MEM : 0.954731 GB ] [ VIRT MEM : 7.725906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.667646 s ] [ CPU TIME: 493.131188 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3209
* Number of threads for diagonalization 72
* Memory(Gb) 0.7417235523462296E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.5994039997 0.000012 0.747E+00 -153.5817778765 0.000051 0.849E-01
2 -153.7182934058 0.000214 0.747E-01 -153.6823454719 0.000060 0.599E-02
3 -153.7396835252 0.000238 0.222E-02 -153.6845076614 0.000020 0.164E-03
4 -153.7414842020 0.000069 0.815E-04 -153.6846089472 0.000057 0.709E-05
5 -153.7415583259 0.000017 0.312E-05 -153.6846126067 0.000009 0.913E-05
6 -153.7415610794 0.000003 0.368E-06 -153.6846135047 0.000001 0.647E-06
7 -153.7415614552 0.000000 0.426E-07 -153.6846137503 0.000000 0.219E-07
8 -153.7415615023 0.000000 0.121E-08 -153.6846137666 0.000000 0.132E-08
9 -153.7415615035 0.000000 0.364E-10 -153.6846137675 0.000000 0.695E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 0.962101 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.111656 s ] [ CPU TIME: 523.924825 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.962101 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.111952 s ] [ CPU TIME: 523.947042 s ] <<<<< ..
* Energy of state 1 -153.7415615035370
* S^2 of state 1 0.3166709597489218E-10
* Energy of state 2 -153.6846137674746
* S^2 of state 2 0.6800089712184074E-10
* Saved determinants 3209
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7484987 1.336008
# Total weight 0.7484987 2.318531
.. >>>>> [ RES MEM : 0.962345 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.261721 s ] [ CPU TIME: 531.417828 s ] <<<<< ..
* Number of generators 2286
.. >>>>> [ RES MEM : 0.962345 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.262002 s ] [ CPU TIME: 531.438328 s ] <<<<< ..
* Number of selectors 2286
* Number of comb teeth 37
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7415615035370
* PT2 Energy denominator -153.6846137674746
.. >>>>> [ RES MEM : 0.962345 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.276410 s ] [ CPU TIME: 532.438964 s ] <<<<< ..
* Number of generators 1637
.. >>>>> [ RES MEM : 0.962345 GB ] [ VIRT MEM : 7.733360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.276690 s ] [ CPU TIME: 532.459751 s ] <<<<< ..
* Number of selectors 1637
* Number of comb teeth 29
* pt2_n_tasks_max 1
* Number of tasks 1637
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4209173094481230E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1813675373 0.282E-03 1.3665984376 0.1646899239 4.2589
1190 -154.1813286554 0.00 1.3666368339 0.1646708440 4.4540
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.005886 GB ] [ VIRT MEM : 7.784752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.766810 s ] [ CPU TIME: 841.248874 s ] <<<<< ..
* Number of generators 2100
.. >>>>> [ RES MEM : 1.005886 GB ] [ VIRT MEM : 7.784752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.767092 s ] [ CPU TIME: 841.269845 s ] <<<<< ..
* Number of selectors 2100
* Number of comb teeth 45
* pt2_n_tasks_max 1
* Number of tasks 2100
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4211509600281715E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1173861342 0.464E-03 1.3264367896 0.1667006350 1.5898
========== ================= =========== =============== =============== =================
n_d = 4538
Using pt2-matching weight in selection
# PT2 weight 0.7484987 1.336008
# Total weight 0.7484987 2.318531
.. >>>>> [ RES MEM : 1.010303 GB ] [ VIRT MEM : 7.783325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.660055 s ] [ CPU TIME: 971.457582 s ] <<<<< ..
* Number of generators 2286
.. >>>>> [ RES MEM : 1.010303 GB ] [ VIRT MEM : 7.783325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.660338 s ] [ CPU TIME: 971.478207 s ] <<<<< ..
* Number of selectors 2286
* Number of comb teeth 37
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7757165 1.289131
# Total weight 0.7757165 2.237180
* Correlation ratio 0.2735332851274777
Summary at N_det = 3209
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.74156150 -153.68461377
# Excit. (au) 0.00000000 0.05694774
# Excit. (eV) 0.00000000 1.54962743
# PT2 -0.43976715 0.00000000 -0.43273401 0.00004291
# rPT2 -0.37758922 0.00000000 -0.37090560 0.00003678
#
# E+PT2 -154.18132866 0.00000000 -154.11734778 0.00004291
# E+rPT2 -154.11915072 0.00000000 -154.05551937 0.00003678
# Excit. (au) 0.00000000 0.00000000 0.06398088 0.00004291
# Excit. (eV) 0.00000000 0.00000000 1.74100898 0.00116763
# ============ ============================= =============================
N_det = 3209
N_states = 2
N_sop = 1018
* State 1
< S^2 > = 3.166709597489218E-011
E = -153.741561503537
Variance = 1.36663683385138
PT norm = 0.405796554943914
PT2 = -0.439767151829472
rPT2 = -0.377589216810367
E+PT2 = -154.181328655366 +/- 0.000000000000000E+000
E+rPT2 = -154.119150720347 +/- 0.000000000000000E+000
* State 2
< S^2 > = 6.800089712184074E-011
E = -153.684613767475
Variance = 1.32627573608304
PT norm = 0.408283993541711
PT2 = -0.432734012532809
rPT2 = -0.370905599680551
E+PT2 = -154.117347780007 +/- 4.290945550681683E-005
E+rPT2 = -154.055519367155 +/- 3.677861426599821E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.694773606239778E-002 1.54962743381843
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.398087535906105E-002 1.74100897685350
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.363135319222124E-002 1.73149799053669
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.785644498200
Vee = 149.798548625123
Vecp = 0.000000000000000E+000
T = 153.795714762496
State 2
---------
Vnn = 99.4498196070447
Ven = -555.794149688510
Vee = 149.144010619059
Vecp = 0.000000000000000E+000
T = 153.515705694932
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4015 -155.98916594
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4642 -154.09385483 1.89531111 51.57406248
=========== =================== =================== ===================
* Number of unique alpha determinants 2017
* Number of unique beta determinants 2017
.. >>>>> [ RES MEM : 1.011471 GB ] [ VIRT MEM : 7.783325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.737310 s ] [ CPU TIME: 976.792072 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 7170
* Number of threads for diagonalization 72
* Memory(Gb) 0.1559198647737503E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.7327639599 0.006078 0.180E-01 -153.6714097085 0.007647 0.428E-01
2 -153.7594245334 0.000238 0.169E-02 -153.7494674460 0.000303 0.513E-02
3 -153.7600332447 0.000014 0.144E-03 -153.7508322743 0.000054 0.221E-03
4 -153.7601066913 0.000001 0.264E-04 -153.7509839954 0.000081 0.850E-05
5 -153.7601193067 0.000000 0.175E-05 -153.7509931162 0.000096 0.739E-05
6 -153.7601215105 0.000000 0.196E-06 -153.7509901997 0.000049 0.187E-04
7 -153.7601217030 0.000000 0.101E-07 -153.7509892559 0.000005 0.226E-05
8 -153.7601217130 0.000000 0.758E-09 -153.7509907915 0.000000 0.942E-07
9 -153.7601217137 0.000000 0.711E-10 -153.7509908963 0.000000 0.362E-08
10 -153.7601217138 0.000000 0.520E-11 -153.7509909003 0.000000 0.164E-09
11 -153.7601217138 0.000000 0.245E-12 -153.7509909005 -0.000000 0.824E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.022495 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.045342 s ] [ CPU TIME: 998.566952 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.022495 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.045685 s ] [ CPU TIME: 998.592051 s ] <<<<< ..
* Energy of state 1 -153.7601217137829
* S^2 of state 1 0.9764496549390904E-10
* Energy of state 2 -153.7509909004849
* S^2 of state 2 -0.4157978978435980E-10
* Saved determinants 7170
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7757165 1.289131
# Total weight 0.7757165 2.308222
.. >>>>> [ RES MEM : 1.023193 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.319110 s ] [ CPU TIME: 1011.497155 s ] <<<<< ..
* Number of generators 6180
.. >>>>> [ RES MEM : 1.023193 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.319430 s ] [ CPU TIME: 1011.520354 s ] <<<<< ..
* Number of selectors 6180
* Number of comb teeth 44
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7601217137829
* PT2 Energy denominator -153.7509909004849
.. >>>>> [ RES MEM : 1.024448 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.335988 s ] [ CPU TIME: 1012.692773 s ] <<<<< ..
* Number of generators 4899
.. >>>>> [ RES MEM : 1.024448 GB ] [ VIRT MEM : 7.921780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.336278 s ] [ CPU TIME: 1012.713992 s ] <<<<< ..
* Number of selectors 4899
* Number of comb teeth 37
* pt2_n_tasks_max 1
* Number of tasks 4899
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8558475870639086E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1742552113 0.461E-03 1.3172870765 0.1512066568 5.6748
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.146816 GB ] [ VIRT MEM : 8.031403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.267090 s ] [ CPU TIME: 1410.954287 s ] <<<<< ..
* Number of generators 6095
.. >>>>> [ RES MEM : 1.146816 GB ] [ VIRT MEM : 8.031403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.267432 s ] [ CPU TIME: 1410.977389 s ] <<<<< ..
* Number of selectors 6095
* Number of comb teeth 71
* pt2_n_tasks_max 1
* Number of tasks 6095
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8564489576965570E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1011525568 0.269E-03 1.1612969593 0.1230989020 2.9137
========== ================= =========== =============== =============== =================
n_d = 10139
Using pt2-matching weight in selection
# PT2 weight 0.7757165 1.289131
# Total weight 0.7757165 2.308222
.. >>>>> [ RES MEM : 1.118069 GB ] [ VIRT MEM : 8.005009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.415017 s ] [ CPU TIME: 1629.227102 s ] <<<<< ..
* Number of generators 6180
.. >>>>> [ RES MEM : 1.118069 GB ] [ VIRT MEM : 8.005009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.415308 s ] [ CPU TIME: 1629.249081 s ] <<<<< ..
* Number of selectors 6180
* Number of comb teeth 44
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.032540 0.9684852
# Total weight 1.032540 1.734098
* Correlation ratio 0.3088704654152040
Summary at N_det = 7170
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.76012171 -153.75099090
# Excit. (au) 0.00000000 0.00913081
# Excit. (eV) 0.00000000 0.24846218
# PT2 -0.41404446 0.00000104 -0.34998716 0.00008565
# rPT2 -0.35965488 0.00000090 -0.31165766 0.00007627
#
# E+PT2 -154.17416618 0.00000104 -154.10097807 0.00008565
# E+rPT2 -154.11977660 0.00000090 -154.06264856 0.00007627
# Excit. (au) 0.00000000 0.00000146 0.07318811 0.00008565
# Excit. (eV) 0.00000000 0.00003984 1.99155077 0.00233071
# ============ ============================= =============================
N_det = 7170
N_states = 2
N_sop = 1475
* State 1
< S^2 > = 9.764496549390904E-011
E = -153.760121713783
Variance = 1.31600717932125
PT norm = 0.388879344656580
PT2 = -0.414044464070259
rPT2 = -0.359654883031762
E+PT2 = -154.174166177853 +/- 1.035346143599270E-006
E+rPT2 = -154.119776596815 +/- 8.993413231830936E-007
* State 2
< S^2 > = -4.157978978435980E-011
E = -153.750990900485
Variance = 1.16151702491016
PT norm = 0.350693487713442
PT2 = -0.349987164566231
rPT2 = -0.311657659823327
E+PT2 = -154.100978065051 +/- 8.564558530729963E-005
E+rPT2 = -154.062648560308 +/- 7.626594742168309E-005
-----
Variational Energy difference (au | eV)
Delta E = 9.130813297986151E-003 0.248462182309231
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 7.318811280201387E-002 1.99155076688439
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.712803650641263E-002 1.55453366071512
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.828633061293
Vee = 149.788853134522
Vecp = 0.000000000000000E+000
T = 153.829838605944
State 2
---------
Vnn = 99.4498196070447
Ven = -555.734328718722
Vee = 148.983250306923
Vecp = 0.000000000000000E+000
T = 153.550267904269
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3776 -154.13232791
-0.4015 -155.20233993
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3709 -154.10014974 0.03217817 0.87561307
-0.4642 -154.09648490 1.10585503 30.09185980
=========== =================== =================== ===================
* Number of unique alpha determinants 3957
* Number of unique beta determinants 3957
.. >>>>> [ RES MEM : 1.121895 GB ] [ VIRT MEM : 8.005009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.528663 s ] [ CPU TIME: 1637.327046 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 17248
* Number of threads for diagonalization 72
* Memory(Gb) 0.3468852490186691E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.7585966269 0.001259 0.282E-01 -153.7501608153 0.000259 0.339E-01
2 -153.8267783527 0.000010 0.313E-02 -153.8183062206 0.000031 0.814E-02
3 -153.8278808889 0.000002 0.155E-03 -153.8202950131 0.000004 0.692E-03
4 -153.8280196036 0.000000 0.562E-05 -153.8209653790 0.000002 0.112E-03
5 -153.8280269343 0.000000 0.342E-06 -153.8210969799 0.000001 0.808E-05
6 -153.8280273142 0.000000 0.114E-07 -153.8211087867 0.000000 0.707E-06
7 -153.8280273290 0.000000 0.252E-08 -153.8211096614 0.000000 0.851E-07
8 -153.8280273297 0.000000 0.288E-09 -153.8211096902 0.000000 0.745E-08
9 -153.8280273298 0.000000 0.724E-11 -153.8211096931 0.000000 0.208E-09
10 -153.8280273298 0.000000 0.395E-12 -153.8211096934 0.000000 0.111E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.154263 GB ] [ VIRT MEM : 8.311844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.093170 s ] [ CPU TIME: 1677.836734 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.145855 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.094913 s ] [ CPU TIME: 1677.962468 s ] <<<<< ..
* Energy of state 1 -153.8280273297807
* S^2 of state 1 0.3312201457956769E-11
* Energy of state 2 -153.8211096933534
* S^2 of state 2 0.4671170659157389E-10
* Saved determinants 17248
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.032540 0.9684852
# Total weight 1.971483 0.9684852
.. >>>>> [ RES MEM : 1.149342 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.645597 s ] [ CPU TIME: 1704.186372 s ] <<<<< ..
* Number of generators 16108
.. >>>>> [ RES MEM : 1.149342 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.645934 s ] [ CPU TIME: 1704.211326 s ] <<<<< ..
* Number of selectors 16108
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.8280273297807
* PT2 Energy denominator -153.8211096933534
.. >>>>> [ RES MEM : 1.150204 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.658777 s ] [ CPU TIME: 1705.120219 s ] <<<<< ..
* Number of generators 15867
.. >>>>> [ RES MEM : 1.150204 GB ] [ VIRT MEM : 8.300262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.659093 s ] [ CPU TIME: 1705.143457 s ] <<<<< ..
* Number of selectors 15867
* Number of comb teeth 94
* pt2_n_tasks_max 2
* Number of tasks 16154
* Number of fragmented tasks 287
* Number of threads for PT2 72
* Memory (Gb) 0.1964161362126470
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0935939831 0.665E-03 0.9720990127 0.0837876681 3.2425
9 -154.0934597379 0.339E-03 0.9717721967 0.0837396895 4.3511
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.510880 GB ] [ VIRT MEM : 8.613068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.955840 s ] [ CPU TIME: 2077.311097 s ] <<<<< ..
* Number of generators 12302
.. >>>>> [ RES MEM : 1.510880 GB ] [ VIRT MEM : 8.613068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.956148 s ] [ CPU TIME: 2077.333896 s ] <<<<< ..
* Number of selectors 12302
* Number of comb teeth 61
* pt2_n_tasks_max 2
* Number of tasks 12477
* Number of fragmented tasks 175
* Number of threads for PT2 72
* Memory (Gb) 0.1962389183789492
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1575226515 0.525E-03 1.1477850330 0.1139132485 3.7409
========== ================= =========== =============== =============== =================
n_d = 24392
Using pt2-matching weight in selection
# PT2 weight 1.032540 0.9684852
# Total weight 1.971483 0.9684852
.. >>>>> [ RES MEM : 1.512642 GB ] [ VIRT MEM : 8.613068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.460494 s ] [ CPU TIME: 2393.689807 s ] <<<<< ..
* Number of generators 16108
.. >>>>> [ RES MEM : 1.512642 GB ] [ VIRT MEM : 8.613068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.460808 s ] [ CPU TIME: 2393.713422 s ] <<<<< ..
* Number of selectors 16108
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.9099571 1.087365
# Total weight 1.737428 1.087365
* Correlation ratio 0.4828176485178906
Summary at N_det = 17248
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.82802733 -153.82110969
# Excit. (au) 0.00000000 0.00691764
# Excit. (eV) 0.00000000 0.18823855
# PT2 -0.26542488 0.00024119 -0.33612124 0.00010719
# rPT2 -0.24491119 0.00022255 -0.30177560 0.00009624
#
# E+PT2 -154.09345221 0.00024119 -154.15723093 0.00010719
# E+rPT2 -154.07293852 0.00022255 -154.12288530 0.00009624
# Excit. (au) 0.00000000 0.00034109 -0.06377872 0.00026393
# Excit. (eV) 0.00000000 0.00928151 -1.73550812 0.00718196
# ============ ============================= =============================
N_det = 17248
N_states = 2
N_sop = 2564
* State 1
< S^2 > = 3.312201457956769E-012
E = -153.828027329781
Variance = 0.971339864842795
PT norm = 0.289412701811060
PT2 = -0.265424878178448
rPT2 = -0.244911187643317
E+PT2 = -154.093452207959 +/- 2.411865206143285E-004
E+rPT2 = -154.072938517424 +/- 2.225461215715490E-004
* State 2
< S^2 > = 4.671170659157389E-011
E = -153.821109693353
Variance = 1.14700050638451
PT norm = 0.337360083724050
PT2 = -0.336121237168972
rPT2 = -0.301775604546079
E+PT2 = -154.157230930522 +/- 1.071877384938555E-004
E+rPT2 = -154.122885297900 +/- 9.623505154376554E-005
-----
Variational Energy difference (au | eV)
Delta E = 6.917636427289153E-003 0.188238548643326
-----
Variational + perturbative Energy difference (au | eV)
Delta E = -6.377872256323452E-002 -1.73550811694411
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = -4.994678047546586E-002 -1.35912165447424
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -555.932260446638
Vee = 148.956758956197
Vecp = 0.000000000000000E+000
T = 153.697654553616
State 2
---------
Vnn = 99.4498196070447
Ven = -556.838914495810
Vee = 149.687151318719
Vecp = 0.000000000000000E+000
T = 153.880833876693
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3597 -153.97296640
-0.3776 -153.98292026
-0.4015 -154.12349622
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3117 -155.96237894 -1.98941254 -54.13469372
-0.3709 -154.30235475 -0.31943449 -8.69225873
-0.4642 -154.18917441 -0.06567819 -1.78719536
=========== =================== =================== ===================
* Number of unique alpha determinants 7268
* Number of unique beta determinants 7268
.. >>>>> [ RES MEM : 1.513317 GB ] [ VIRT MEM : 8.610149 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.704852 s ] [ CPU TIME: 2410.948851 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 40340
* Number of threads for diagonalization 72
* Memory(Gb) 0.7509442046284676E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8199968256 0.005316 0.287E-01 -153.8163690650 0.002967 0.483E-01
2 -153.9328379518 0.000134 0.120E-01 -153.8939874028 0.000139 0.241E-02
3 -153.9376225863 0.000020 0.930E-03 -153.8950866233 0.000022 0.136E-03
4 -153.9387102531 0.000003 0.945E-04 -153.8952160082 0.000012 0.375E-05
5 -153.9388390083 0.000001 0.514E-05 -153.8952213169 0.000013 0.456E-06
6 -153.9388471060 0.000000 0.301E-06 -153.8952215134 0.000014 0.333E-06
7 -153.9388476114 0.000000 0.104E-07 -153.8952211253 0.000005 0.966E-06
8 -153.9388476292 0.000000 0.500E-09 -153.8952212228 0.000000 0.303E-07
9 -153.9388476300 0.000000 0.410E-10 -153.8952212611 0.000000 0.120E-08
10 -153.9388476300 -0.000000 0.267E-11 -153.8952212632 0.000000 0.641E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.572075 GB ] [ VIRT MEM : 8.546352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.520511 s ] [ CPU TIME: 2541.321390 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.552299 GB ] [ VIRT MEM : 8.519001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.523561 s ] [ CPU TIME: 2541.541119 s ] <<<<< ..
* Energy of state 1 -153.9388476300406
* S^2 of state 1 -0.3411579322044456E-11
* Energy of state 2 -153.8952212631518
* S^2 of state 2 0.1567255295308703E-09
* Saved determinants 40340
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9099571 1.087365
# Total weight 0.9099571 2.135254
.. >>>>> [ RES MEM : 1.552303 GB ] [ VIRT MEM : 8.519001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.476474 s ] [ CPU TIME: 2583.308507 s ] <<<<< ..
* Number of generators 38972
.. >>>>> [ RES MEM : 1.552303 GB ] [ VIRT MEM : 8.519001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.476842 s ] [ CPU TIME: 2583.335221 s ] <<<<< ..
* Number of selectors 38972
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -153.9388476300406
* PT2 Energy denominator -153.8952212631518
.. >>>>> [ RES MEM : 1.542252 GB ] [ VIRT MEM : 8.507740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.508349 s ] [ CPU TIME: 2585.565658 s ] <<<<< ..
* Number of generators 25285
.. >>>>> [ RES MEM : 1.542252 GB ] [ VIRT MEM : 8.507740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.508700 s ] [ CPU TIME: 2585.590969 s ] <<<<< ..
* Number of selectors 25285
* Number of comb teeth 95
* pt2_n_tasks_max 3
* Number of tasks 25913
* Number of fragmented tasks 314
* Number of threads for PT2 72
* Memory (Gb) 0.4495367033407092
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1471227016 0.587E-03 0.8226262697 0.0608130390 4.6631
12 -154.1473918710 0.288E-03 0.8215374832 0.0609697896 5.7550
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.008076 GB ] [ VIRT MEM : 8.862606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.185779 s ] [ CPU TIME: 3124.486702 s ] <<<<< ..
* Number of generators 35365
.. >>>>> [ RES MEM : 2.008076 GB ] [ VIRT MEM : 8.862606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.186134 s ] [ CPU TIME: 3124.512915 s ] <<<<< ..
* Number of selectors 35365
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 41137
* Number of fragmented tasks 5030
* Number of threads for PT2 72
* Memory (Gb) 0.4500735608860850
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0935560943 0.684E-03 0.7937051119 0.0571088916 3.0916
5 -154.0940587542 0.571E-03 0.7959831848 0.0572558810 4.7452
9 -154.0939017491 0.270E-03 0.7946065385 0.0572455902 6.1472
12 -154.0938385469 0.230E-03 0.7940583730 0.0572408078 7.2302
========== ================= =========== =============== =============== =================
n_d = 57049
Using pt2-matching weight in selection
# PT2 weight 0.9099571 1.087365
# Total weight 0.9099571 2.135254
.. >>>>> [ RES MEM : 1.819458 GB ] [ VIRT MEM : 8.665607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.648755 s ] [ CPU TIME: 3651.313646 s ] <<<<< ..
* Number of generators 38972
.. >>>>> [ RES MEM : 1.819458 GB ] [ VIRT MEM : 8.665607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.649126 s ] [ CPU TIME: 3651.340995 s ] <<<<< ..
* Number of selectors 38972
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 0.9613616 1.029223
# Total weight 0.9613616 2.021080
* Correlation ratio 0.6332744434724743
Summary at N_det = 40340
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.93884763 -153.89522126
# Excit. (au) 0.00000000 0.04362637
# Excit. (eV) 0.00000000 1.18713437
# PT2 -0.20856455 0.00023376 -0.19861728 0.00022951
# rPT2 -0.19657823 0.00022033 -0.18786381 0.00021708
#
# E+PT2 -154.14741218 0.00023376 -154.09383855 0.00022951
# E+rPT2 -154.13542586 0.00022033 -154.08308507 0.00021708
# Excit. (au) 0.00000000 0.00033059 0.05357364 0.00032759
# Excit. (eV) 0.00000000 0.00899571 1.45781345 0.00891431
# ============ ============================= =============================
N_det = 40340
N_states = 2
N_sop = 5343
* State 1
< S^2 > = -3.411579322044456E-012
E = -153.938847630041
Variance = 0.821622484952219
PT norm = 0.246930844417632
PT2 = -0.208564552617744
rPT2 = -0.196578226340758
E+PT2 = -154.147412182658 +/- 2.337596451066976E-004
E+rPT2 = -154.135425856381 +/- 2.203253421943675E-004
* State 2
< S^2 > = 1.567255295308703E-010
E = -153.895221263152
Variance = 0.794058373027354
PT norm = 0.239250512707354
PT2 = -0.198617283758224
rPT2 = -0.187863807646387
E+PT2 = -154.093838546910 +/- 2.295098068511661E-004
E+rPT2 = -154.083085070798 +/- 2.170837572209107E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.362636688884436E-002 1.18713437343157
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.357363574836521E-002 1.45781345186572
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.234078558322608E-002 1.42426587702282
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.829286898361
Vee = 149.490947566517
Vecp = 0.000000000000000E+000
T = 153.949672094759
State 2
---------
Vnn = 99.4498196070447
Ven = -555.987284109235
Vee = 148.888314002752
Vecp = 0.000000000000000E+000
T = 153.753929236287
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2449 -154.38957230
-0.3597 -154.11063545
-0.3776 -154.10237042
-0.4015 -154.17505110
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3018 -154.01744637 0.37212593 10.12606627
-0.3117 -154.07629177 0.03434368 0.93453948
-0.3709 -154.11742597 -0.01505555 -0.40968249
-0.4642 -154.12984938 0.04520172 1.23000183
=========== =================== =================== ===================
* Number of unique alpha determinants 12036
* Number of unique beta determinants 12036
.. >>>>> [ RES MEM : 1.818558 GB ] [ VIRT MEM : 8.658798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.158530 s ] [ CPU TIME: 3687.544983 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 72207
* Number of threads for diagonalization 72
* Memory(Gb) 0.1314419545233250
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8633334201 0.033744 0.695E-01 -153.8004090221 0.051368 0.631E-01
2 -153.9847912095 0.000929 0.648E-02 -153.9441063529 0.001310 0.654E-02
3 -153.9888596120 0.000111 0.245E-03 -153.9480199169 0.000125 0.324E-03
4 -153.9891234937 0.000007 0.955E-05 -153.9483734420 0.000007 0.117E-04
5 -153.9891380144 0.000001 0.399E-06 -153.9483924167 0.000000 0.947E-06
6 -153.9891387148 0.000000 0.202E-07 -153.9483935972 0.000000 0.489E-07
7 -153.9891387487 0.000000 0.179E-08 -153.9483936677 0.000000 0.268E-08
8 -153.9891387505 0.000000 0.107E-09 -153.9483936710 0.000000 0.110E-09
9 -153.9891387507 0.000000 0.551E-11 -153.9483936712 -0.000000 0.441E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.892765 GB ] [ VIRT MEM : 8.750759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.856670 s ] [ CPU TIME: 3953.088173 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.860600 GB ] [ VIRT MEM : 8.701435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.861499 s ] [ CPU TIME: 3953.435752 s ] <<<<< ..
* Energy of state 1 -153.9891387507029
* S^2 of state 1 0.1333097546466512E-09
* Energy of state 2 -153.9483936711970
* S^2 of state 2 -0.5885789413223984E-10
* Saved determinants 72207
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9613616 1.029223
# Total weight 0.9613616 2.033798
.. >>>>> [ RES MEM : 1.831841 GB ] [ VIRT MEM : 8.668716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.281805 s ] [ CPU TIME: 4004.371037 s ] <<<<< ..
* Number of generators 70404
.. >>>>> [ RES MEM : 1.831841 GB ] [ VIRT MEM : 8.668716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.282273 s ] [ CPU TIME: 4004.404942 s ] <<<<< ..
* Number of selectors 70404
* Number of comb teeth 100
* pt2_n_tasks_max 8
* PT2 Energy denominator -153.9891387507029
* PT2 Energy denominator -153.9483936711970
.. >>>>> [ RES MEM : 1.849709 GB ] [ VIRT MEM : 8.685135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.351777 s ] [ CPU TIME: 4009.326660 s ] <<<<< ..
* Number of generators 44040
.. >>>>> [ RES MEM : 1.849709 GB ] [ VIRT MEM : 8.685135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.352469 s ] [ CPU TIME: 4009.376179 s ] <<<<< ..
* Number of selectors 44040
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 49494
* Number of fragmented tasks 4263
* Number of threads for PT2 72
* Memory (Gb) 0.7991521388292313
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1483819926 0.188E-02 0.6741829507 0.0433754242 4.1017
7 -154.1482872224 0.616E-03 0.6719379623 0.0434112614 5.4826
11 -154.1486940681 0.389E-03 0.6737510452 0.0434975939 6.8528
15 -154.1487794248 0.289E-03 0.6745762568 0.0434993976 8.1766
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.424164 GB ] [ VIRT MEM : 9.144051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.310905 s ] [ CPU TIME: 4701.280441 s ] <<<<< ..
* Number of generators 63800
.. >>>>> [ RES MEM : 2.424164 GB ] [ VIRT MEM : 9.144051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.311333 s ] [ CPU TIME: 4701.311792 s ] <<<<< ..
* Number of selectors 63800
* Number of comb teeth 100
* pt2_n_tasks_max 7
* Number of tasks 73787
* Number of fragmented tasks 7677
* Number of threads for PT2 72
* Memory (Gb) 0.8002057820558548
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0964085126 0.783E-03 0.6351962104 0.0396254188 5.0580
4 -154.0961936310 0.655E-03 0.6357428245 0.0395345648 6.3156
6 -154.0954087006 0.629E-03 0.6310068446 0.0393940783 7.4545
10 -154.0950167566 0.533E-03 0.6287890762 0.0392969902 8.5086
13 -154.0952570669 0.436E-03 0.6299236353 0.0393481354 9.7456
15 -154.0954572565 0.403E-03 0.6309425733 0.0393896891 11.8677
20 -154.0954653106 0.318E-03 0.6308352429 0.0393950522 13.1686
23 -154.0954540599 0.272E-03 0.6310849887 0.0393798299 14.4501
27 -154.0956741586 0.282E-03 0.6327614213 0.0394072501 15.8436
========== ================= =========== =============== =============== =================
n_d = 102116
Using pt2-matching weight in selection
# PT2 weight 0.9613616 1.029223
# Total weight 0.9613616 2.033798
.. >>>>> [ RES MEM : 2.569984 GB ] [ VIRT MEM : 9.300098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.370526 s ] [ CPU TIME: 5907.674807 s ] <<<<< ..
* Number of generators 70404
.. >>>>> [ RES MEM : 2.569984 GB ] [ VIRT MEM : 9.300098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.370982 s ] [ CPU TIME: 5907.707620 s ] <<<<< ..
* Number of selectors 70404
* Number of comb teeth 100
* pt2_n_tasks_max 8
Using pt2-matching weight in selection
# PT2 weight 0.8402717 1.177542
# Total weight 0.8402717 2.326885
* Correlation ratio 0.7182716397684241
Summary at N_det = 72207
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.98913875 -153.94839367
# Excit. (au) 0.00000000 0.04074508
# Excit. (eV) 0.00000000 1.10873052
# PT2 -0.15951794 0.00026324 -0.14730964 0.00027342
# rPT2 -0.15287171 0.00025227 -0.14172385 0.00026305
#
# E+PT2 -154.14865669 0.00026324 -154.09570331 0.00027342
# E+rPT2 -154.14201046 0.00025227 -154.09011752 0.00026305
# Excit. (au) 0.00000000 0.00037228 0.05295338 0.00037954
# Excit. (eV) 0.00000000 0.01013018 1.44093536 0.01032783
# ============ ============================= =============================
N_det = 72207
N_states = 2
N_sop = 8728
* State 1
< S^2 > = 1.333097546466512E-010
E = -153.989138750703
Variance = 0.673858627121212
PT norm = 0.208508615576607
PT2 = -0.159517936166363
rPT2 = -0.152871709749369
E+PT2 = -154.148656686869 +/- 2.632397886851749E-004
E+rPT2 = -154.142010460452 +/- 2.522720487581809E-004
* State 2
< S^2 > = -5.885789413223984E-011
E = -153.948393671197
Variance = 0.632909540945602
PT norm = 0.198527473784594
PT2 = -0.147309638024320
rPT2 = -0.141723853418798
E+PT2 = -154.095703309221 +/- 2.734150946521764E-004
E+rPT2 = -154.090117524616 +/- 2.630475596618777E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.074507950585371E-002 1.10873051961542
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.295337764789709E-002 1.44093536267390
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.189293583643462E-002 1.41207925992717
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.841726127436
Vee = 149.416092460568
Vecp = 0.000000000000000E+000
T = 153.986675309121
State 2
---------
Vnn = 99.4498196070447
Ven = -556.044538301321
Vee = 148.837537540341
Vecp = 0.000000000000000E+000
T = 153.808787482738
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1966 -154.16504134
-0.2449 -154.26736244
-0.3597 -154.14618874
-0.3776 -154.13603333
-0.4015 -154.18239540
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1879 -154.11171847 0.05332288 1.45098997
-0.3018 -154.04983734 0.21752509 5.91916161
-0.3117 -154.08507919 0.06110955 1.66287621
-0.3709 -154.10687272 0.02916061 0.79350096
-0.4642 -154.11703065 0.06536475 1.77866614
=========== =================== =================== ===================
* Number of unique beta determinants 19199
* Number of unique alpha determinants 19199
.. >>>>> [ RES MEM : 2.568680 GB ] [ VIRT MEM : 9.292740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.354508 s ] [ CPU TIME: 5977.882331 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 128512
* Number of threads for diagonalization 72
* Memory(Gb) 0.2272744476795197
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9010064919 0.042856 0.586E-01 -153.8205093943 0.066079 0.737E-01
2 -154.0329320189 0.001229 0.498E-02 -153.9828943366 0.001674 0.572E-02
3 -154.0366367121 0.000188 0.283E-03 -153.9871945479 0.000149 0.372E-03
4 -154.0369580944 0.000019 0.106E-04 -153.9875804475 0.000011 0.119E-04
5 -154.0369737635 0.000002 0.534E-06 -153.9876006037 0.000001 0.121E-05
6 -154.0369746577 0.000000 0.399E-07 -153.9876020514 0.000001 0.601E-07
7 -154.0369747145 0.000000 0.257E-08 -153.9876021339 0.000001 0.699E-07
8 -154.0369747186 0.000000 0.123E-09 -153.9876021230 0.000000 0.151E-07
9 -154.0369747189 0.000000 0.551E-11 -153.9876021294 0.000000 0.736E-09
10 -154.0369747189 0.000000 0.239E-12 -153.9876021305 0.000000 0.413E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.689743 GB ] [ VIRT MEM : 9.442764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.883433 s ] [ CPU TIME: 6588.483497 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.626709 GB ] [ VIRT MEM : 9.356331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.892117 s ] [ CPU TIME: 6589.108354 s ] <<<<< ..
* Energy of state 1 -154.0369747188973
* S^2 of state 1 0.4513986379597340E-10
* Energy of state 2 -153.9876021305203
* S^2 of state 2 0.9317814963839902E-10
* Saved determinants 128512
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8402717 1.177542
# Total weight 0.8402717 2.329660
.. >>>>> [ RES MEM : 2.190926 GB ] [ VIRT MEM : 8.906830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.280389 s ] [ CPU TIME: 6653.625843 s ] <<<<< ..
* Number of generators 126103
.. >>>>> [ RES MEM : 2.190926 GB ] [ VIRT MEM : 8.906830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.280976 s ] [ CPU TIME: 6653.670157 s ] <<<<< ..
* Number of selectors 126103
* Number of comb teeth 100
* pt2_n_tasks_max 13
* PT2 Energy denominator -154.0369747188973
* PT2 Energy denominator -153.9876021305203
.. >>>>> [ RES MEM : 2.186649 GB ] [ VIRT MEM : 8.903080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.380973 s ] [ CPU TIME: 6660.851207 s ] <<<<< ..
* Number of generators 84247
.. >>>>> [ RES MEM : 2.186649 GB ] [ VIRT MEM : 8.903080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.381461 s ] [ CPU TIME: 6660.886857 s ] <<<<< ..
* Number of selectors 84247
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 99409
* Number of fragmented tasks 6174
* Number of threads for PT2 72
* Memory (Gb) 1.417245848812163
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1527128922 0.261E-02 0.5285204653 0.0288984796 5.2585
4 -154.1526049688 0.179E-02 0.5291637116 0.0288215711 6.2755
5 -154.1523843800 0.142E-02 0.5286373432 0.0287464514 7.2954
8 -154.1522126711 0.904E-03 0.5286900621 0.0286630282 9.0734
10 -154.1528313416 0.729E-03 0.5331647687 0.0287597078 10.1864
12 -154.1526816012 0.598E-03 0.5324982909 0.0287276799 11.2725
14 -154.1526196245 0.519E-03 0.5311381653 0.0287511844 12.5254
19 -154.1523584346 0.417E-03 0.5299266016 0.0286913499 14.7596
24 -154.1523034913 0.308E-03 0.5292879352 0.0286914442 15.9541
27 -154.1520758859 0.310E-03 0.5273690999 0.0286708314 17.1424
30 -154.1519537958 0.304E-03 0.5260794411 0.0286684343 18.6154
32 -154.1519396583 0.295E-03 0.5261512752 0.0286591025 20.5604
39 -154.1521229622 0.276E-03 0.5270710442 0.0286971247 23.1353
47 -154.1519593049 0.218E-03 0.5263378369 0.0286614292 24.7594
51 -154.1520151037 0.209E-03 0.5267722989 0.0286677124 25.8066
54 -154.1520331016 0.192E-03 0.5270213294 0.0286676039 27.1974
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.679989 GB ] [ VIRT MEM : 9.141754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.056291 s ] [ CPU TIME: 8607.006679 s ] <<<<< ..
* Number of generators 115796
.. >>>>> [ RES MEM : 2.679989 GB ] [ VIRT MEM : 9.141754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.056871 s ] [ CPU TIME: 8607.047805 s ] <<<<< ..
* Number of selectors 115796
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 142294
* Number of fragmented tasks 10621
* Number of threads for PT2 72
* Memory (Gb) 1.418920684307814
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0977168862 0.858E-03 0.5060458484 0.0273350953 8.4232
5 -154.0985894283 0.117E-02 0.5106165957 0.0275232659 10.2215
6 -154.0979284702 0.996E-03 0.5079736694 0.0273547951 11.3514
8 -154.0980207467 0.801E-03 0.5088767863 0.0273643665 13.4434
11 -154.0979944544 0.519E-03 0.5092504446 0.0273422911 14.6734
12 -154.0978975761 0.488E-03 0.5082577174 0.0273401933 15.9064
15 -154.0981728715 0.389E-03 0.5099646767 0.0273838119 17.0955
17 -154.0982043449 0.343E-03 0.5101664977 0.0273922306 18.4934
20 -154.0983944374 0.298E-03 0.5110270696 0.0274379824 20.4884
21 -154.0983952391 0.284E-03 0.5107783633 0.0274483418 21.8050
25 -154.0985441159 0.252E-03 0.5121346418 0.0274568728 24.0024
28 -154.0985191447 0.281E-03 0.5118719029 0.0274594599 26.1251
29 -154.0986030366 0.284E-03 0.5126061995 0.0274667044 27.6204
32 -154.0986024091 0.270E-03 0.5125498979 0.0274673899 28.6314
34 -154.0987683767 0.236E-03 0.5130040581 0.0275149153 29.9214
40 -154.0986718530 0.219E-03 0.5123392193 0.0274972693 32.0094
42 -154.0986001488 0.216E-03 0.5117597657 0.0274908872 35.8398
47 -154.0986070589 0.177E-03 0.5114708794 0.0274999914 36.9673
========== ================= =========== =============== =============== =================
n_d = 181743
Using pt2-matching weight in selection
# PT2 weight 0.8402717 1.177542
# Total weight 0.8402717 2.329660
.. >>>>> [ RES MEM : 3.051701 GB ] [ VIRT MEM : 9.451366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.702524 s ] [ CPU TIME: 11268.831566 s ] <<<<< ..
* Number of generators 126103
.. >>>>> [ RES MEM : 3.051701 GB ] [ VIRT MEM : 9.451366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.703099 s ] [ CPU TIME: 11268.873277 s ] <<<<< ..
* Number of selectors 126103
* Number of comb teeth 100
* pt2_n_tasks_max 13
Using pt2-matching weight in selection
# PT2 weight 1.363504 0.7334044
# Total weight 1.363504 1.450974
* Correlation ratio 0.7965089760541192
Summary at N_det = 128512
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.03697472 -153.98760213
# Excit. (au) 0.00000000 0.04937259
# Excit. (eV) 0.00000000 1.34349709
# PT2 -0.11499776 0.00017827 -0.11102739 0.00017474
# rPT2 -0.11179367 0.00017330 -0.10805501 0.00017006
#
# E+PT2 -154.15197248 0.00017827 -154.09862952 0.00017474
# E+rPT2 -154.14876839 0.00017330 -154.09565714 0.00017006
# Excit. (au) 0.00000000 0.00025211 0.05334296 0.00024963
# Excit. (eV) 0.00000000 0.00686033 1.45153632 0.00679266
# ============ ============================= =============================
N_det = 128512
N_states = 2
N_sop = 14947
* State 1
< S^2 > = 4.513986379597340E-011
E = -154.036974718897
Variance = 0.526595249479972
PT norm = 0.169294849435083
PT2 = -0.114997759969742
rPT2 = -0.111793669984840
E+PT2 = -154.151972478867 +/- 1.782704517641975E-004
E+rPT2 = -154.148768388882 +/- 1.733034457177157E-004
* State 2
< S^2 > = 9.317814963839902E-011
E = -153.987602130520
Variance = 0.511510807204727
PT norm = 0.165855409396254
PT2 = -0.111027392809835
rPT2 = -0.108055013675515
E+PT2 = -154.098629523330 +/- 1.747358008702816E-004
E+rPT2 = -154.095657144196 +/- 1.700578467602087E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.937258837694003E-002 1.34349708553295
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.334295553684712E-002 1.45153632113280
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.311124468627781E-002 1.44523114527187
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.867074057108
Vee = 149.356349970768
Vecp = 0.000000000000000E+000
T = 154.023929760398
State 2
---------
Vnn = 99.4498196070447
Ven = -556.092530294008
Vee = 148.809412927817
Vecp = 0.000000000000000E+000
T = 153.845695628626
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1529 -154.16716006
-0.1966 -154.16625252
-0.2449 -154.21984307
-0.3597 -154.15882818
-0.3776 -154.15008604
-0.4015 -154.18169588
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1417 -154.11343571 0.05372435 1.46191449
-0.1879 -154.11255561 0.05369691 1.46116798
-0.3018 -154.06875137 0.15109169 4.11141600
-0.3117 -154.09207397 0.06675421 1.81647525
-0.3709 -154.10591713 0.04416891 1.20189778
-0.4642 -154.11318201 0.06851387 1.86435796
=========== =================== =================== ===================
* Number of unique beta determinants 31295
* Number of unique alpha determinants 31295
.. >>>>> [ RES MEM : 3.134262 GB ] [ VIRT MEM : 9.536877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166.000647 s ] [ CPU TIME: 11433.362509 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 228590
* Number of threads for diagonalization 72
* Memory(Gb) 0.3957316875457764
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9008243751 0.062228 0.885E-01 -153.6269508605 0.917887 0.863E+02
2 -154.0585701182 0.001301 0.281E-02 -153.8357210906 0.265682 0.170E+00
3 -154.0632112249 0.000176 0.365E-03 -154.0074381322 0.148338 0.237E-01
4 -154.0636057399 0.000018 0.860E-04 -154.0146821772 0.094551 0.625E-02
5 -154.0637028837 0.000005 0.172E-04 -154.0130775830 0.027724 0.265E-02
6 -154.0637251168 0.000001 0.971E-06 -154.0138971688 0.000986 0.359E-03
7 -154.0637266336 0.000000 0.597E-07 -154.0143612038 0.000078 0.366E-04
8 -154.0637267419 0.000000 0.420E-08 -154.0144211889 0.000007 0.358E-05
9 -154.0637267498 0.000000 0.227E-09 -154.0144273480 0.000001 0.255E-06
10 -154.0637267503 0.000000 0.134E-10 -154.0144277905 0.000000 0.149E-07
11 -154.0637267503 0.000000 0.519E-12 -154.0144278182 0.000000 0.101E-08
12 -154.0637267503 0.000000 0.245E-13 -154.0144278200 0.000000 0.785E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.351349 GB ] [ VIRT MEM : 9.772987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.355581 s ] [ CPU TIME: 13149.962580 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.218575 GB ] [ VIRT MEM : 9.619171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 190.384136 s ] [ CPU TIME: 13152.014160 s ] <<<<< ..
* Energy of state 1 -154.0637267502788
* S^2 of state 1 0.2330543280809551E-09
* Energy of state 2 -154.0144278200084
* S^2 of state 2 0.2226174063065987E-09
* Saved determinants 228590
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.363504 0.7334044
# Total weight 1.363504 1.449060
.. >>>>> [ RES MEM : 3.077068 GB ] [ VIRT MEM : 9.472839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.431521 s ] [ CPU TIME: 13233.828480 s ] <<<<< ..
* Number of generators 225293
.. >>>>> [ RES MEM : 3.077068 GB ] [ VIRT MEM : 9.472839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.432328 s ] [ CPU TIME: 13233.886404 s ] <<<<< ..
* Number of selectors 225293
* Number of comb teeth 100
* pt2_n_tasks_max 23
* PT2 Energy denominator -154.0637267502788
* PT2 Energy denominator -154.0144278200084
.. >>>>> [ RES MEM : 3.147232 GB ] [ VIRT MEM : 9.549404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.632821 s ] [ CPU TIME: 13248.074642 s ] <<<<< ..
* Number of generators 148003
.. >>>>> [ RES MEM : 3.147232 GB ] [ VIRT MEM : 9.549404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.633474 s ] [ CPU TIME: 13248.121599 s ] <<<<< ..
* Number of selectors 148003
* Number of comb teeth 100
* pt2_n_tasks_max 15
* Number of tasks 169945
* Number of fragmented tasks 7797
* Number of threads for PT2 72
* Memory (Gb) 2.515438414402306
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1548349586 0.133E-02 0.4471157517 0.0207627152 8.4231
4 -154.1554222016 0.116E-02 0.4479043781 0.0209963653 11.3221
6 -154.1559425934 0.825E-03 0.4525084154 0.0210477100 12.6788
8 -154.1563201471 0.714E-03 0.4556893434 0.0210882423 13.8929
9 -154.1563013224 0.558E-03 0.4565912290 0.0210533435 15.6988
11 -154.1565498358 0.447E-03 0.4572253429 0.0211265155 18.4593
15 -154.1564727364 0.379E-03 0.4574225514 0.0210951662 19.6788
19 -154.1564051217 0.304E-03 0.4577336146 0.0210638539 21.4079
20 -154.1562560570 0.325E-03 0.4569224305 0.0210369685 23.0188
24 -154.1564181021 0.315E-03 0.4577980783 0.0210714360 24.4141
27 -154.1561880582 0.278E-03 0.4557477077 0.0210507336 26.0651
29 -154.1562341731 0.264E-03 0.4556455575 0.0210692646 27.9908
32 -154.1561797483 0.265E-03 0.4552969490 0.0210576613 29.2518
34 -154.1562259977 0.243E-03 0.4553706848 0.0210689702 31.0278
39 -154.1560957282 0.237E-03 0.4539457265 0.0210662294 32.6208
41 -154.1560483692 0.221E-03 0.4536231686 0.0210588792 33.8288
43 -154.1560780340 0.212E-03 0.4538196281 0.0210631248 35.3748
48 -154.1560255736 0.176E-03 0.4536327217 0.0210502857 36.9073
50 -154.1559597639 0.172E-03 0.4532965847 0.0210399949 38.2769
54 -154.1559769812 0.179E-03 0.4534305760 0.0210406103 39.4040
58 -154.1560341430 0.175E-03 0.4537484611 0.0210517569 42.4017
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.491241 GB ] [ VIRT MEM : 9.935863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.742107 s ] [ CPU TIME: 16290.416126 s ] <<<<< ..
* Number of generators 205392
.. >>>>> [ RES MEM : 3.491241 GB ] [ VIRT MEM : 9.935863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.742881 s ] [ CPU TIME: 16290.471648 s ] <<<<< ..
* Number of selectors 205392
* Number of comb teeth 100
* pt2_n_tasks_max 21
* Number of tasks 256742
* Number of fragmented tasks 13371
* Number of threads for PT2 72
* Memory (Gb) 2.518505863249302
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1015491007 0.143E-02 0.4335236537 0.0196633945 12.5791
4 -154.1021305979 0.958E-03 0.4366291808 0.0197757495 14.9723
5 -154.1018747375 0.774E-03 0.4348908760 0.0197053380 17.2764
6 -154.1020705442 0.527E-03 0.4368971404 0.0196998804 18.6942
7 -154.1020424440 0.442E-03 0.4370344511 0.0196725690 20.6204
8 -154.1017791655 0.438E-03 0.4356515742 0.0196108283 22.5312
11 -154.1015940149 0.413E-03 0.4334207520 0.0196024014 24.1891
12 -154.1017713520 0.418E-03 0.4345166219 0.0196351528 25.6413
13 -154.1019195879 0.415E-03 0.4351831126 0.0196699556 28.3326
15 -154.1020832131 0.374E-03 0.4361023526 0.0196900122 29.7831
18 -154.1019921989 0.339E-03 0.4350604334 0.0196922034 31.1061
19 -154.1018902173 0.336E-03 0.4342129765 0.0196799919 33.8714
20 -154.1018901290 0.308E-03 0.4344295568 0.0196722226 39.3911
27 -154.1018217824 0.305E-03 0.4340934328 0.0196596917 40.6824
29 -154.1019295132 0.301E-03 0.4346555000 0.0196780332 42.8981
30 -154.1019245107 0.291E-03 0.4347677889 0.0196731853 44.7231
32 -154.1019790787 0.274E-03 0.4352022336 0.0196852721 47.2501
33 -154.1019698755 0.266E-03 0.4350926903 0.0196839776 49.0561
36 -154.1020273543 0.251E-03 0.4355047306 0.0196901690 50.3491
39 -154.1023210924 0.254E-03 0.4371361366 0.0197527152 51.6861
40 -154.1023154647 0.247E-03 0.4370866123 0.0197542258 54.6302
43 -154.1022239409 0.243E-03 0.4365349807 0.0197339535 56.7528
47 -154.1021756939 0.227E-03 0.4363099833 0.0197240779 58.3371
50 -154.1021844179 0.221E-03 0.4364930609 0.0197218333 61.5066
51 -154.1022287430 0.197E-03 0.4367549306 0.0197305065 63.5421
55 -154.1022234155 0.190E-03 0.4368189480 0.0197233202 66.9771
61 -154.1021417681 0.178E-03 0.4360933073 0.0197115823 68.2665
69 -154.1021735795 0.163E-03 0.4362749400 0.0197188044 71.0481
74 -154.1022286043 0.162E-03 0.4365415652 0.0197304849 73.8791
78 -154.1023065759 0.155E-03 0.4368948246 0.0197455559 74.9617
80 -154.1023065086 0.151E-03 0.4368382802 0.0197464150 77.2165
84 -154.1023313635 0.144E-03 0.4368164003 0.0197601067 78.4011
========== ================= =========== =============== =============== =================
n_d = 323275
Using pt2-matching weight in selection
# PT2 weight 1.363504 0.7334044
# Total weight 1.363504 1.449060
.. >>>>> [ RES MEM : 3.632755 GB ] [ VIRT MEM : 10.042278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.264019 s ] [ CPU TIME: 21928.113158 s ] <<<<< ..
* Number of generators 225293
.. >>>>> [ RES MEM : 3.632755 GB ] [ VIRT MEM : 10.042278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 317.264846 s ] [ CPU TIME: 21928.172396 s ] <<<<< ..
* Number of selectors 225293
* Number of comb teeth 100
* pt2_n_tasks_max 23
Using pt2-matching weight in selection
# PT2 weight 1.370170 0.7298366
# Total weight 1.370170 1.442011
* Correlation ratio 0.8370111530925017
Summary at N_det = 228590
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.06372675 -154.01442782
# Excit. (au) 0.00000000 0.04929893
# Excit. (eV) 0.00000000 1.34149275
# PT2 -0.09232334 0.00016487 -0.08790354 0.00014421
# rPT2 -0.09041909 0.00016147 -0.08620022 0.00014142
#
# E+PT2 -154.15605009 0.00016487 -154.10233136 0.00014421
# E+rPT2 -154.15414585 0.00016147 -154.10062804 0.00014142
# Excit. (au) 0.00000000 0.00023316 0.05371873 0.00021904
# Excit. (eV) 0.00000000 0.00634455 1.46176157 0.00596038
# ============ ============================= =============================
N_det = 228590
N_states = 2
N_sop = 25679
* State 1
< S^2 > = 2.330543280809551E-010
E = -154.063726750279
Variance = 0.453707844408055
PT norm = 0.145121348645857
PT2 = -9.232333964291065E-002
rPT2 = -9.041909489324415E-002
E+PT2 = -154.156050089922 +/- 1.648674116530403E-004
E+rPT2 = -154.154145845172 +/- 1.614668858028523E-004
* State 2
< S^2 > = 2.226174063065987E-010
E = -154.014427820008
Variance = 0.436816400293816
PT norm = 0.140570646484675
PT2 = -8.790354353432379E-002
rPT2 = -8.620021803247983E-002
E+PT2 = -154.102331363543 +/- 1.442121021727204E-004
E+rPT2 = -154.100628038041 +/- 1.414176738547152E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.929893027039611E-002 1.34149274557993
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.371872637898296E-002 1.46176157056440
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.351780713115772E-002 1.45629427721895
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.871426920531
Vee = 149.317747073852
Vecp = 0.000000000000000E+000
T = 154.040133489355
State 2
---------
Vnn = 99.4498196070447
Ven = -556.182150396017
Vee = 148.835252316757
Vecp = 0.000000000000000E+000
T = 153.882650652207
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1118 -154.17689365
-0.1529 -154.17083519
-0.1966 -154.16888074
-0.2449 -154.20459472
-0.3597 -154.16460410
-0.3776 -154.15723327
-0.4015 -154.18103000
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1081 -154.12023436 0.05665929 1.54177853
-0.1417 -154.11643260 0.05440258 1.48037031
-0.1879 -154.11458131 0.05429943 1.47756342
-0.3018 -154.08055093 0.12404379 3.37540473
-0.3117 -154.09734139 0.06726271 1.83031231
-0.3709 -154.10710857 0.05012470 1.36396307
-0.4642 -154.11243034 0.06859966 1.86669264
=========== =================== =================== ===================
* Number of unique beta determinants 55212
* Number of unique alpha determinants 55212
.. >>>>> [ RES MEM : 3.402069 GB ] [ VIRT MEM : 9.774723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 322.792692 s ] [ CPU TIME: 22323.604428 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 448880
* Number of threads for diagonalization 72
* Memory(Gb) 0.7585355527698994
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9750684112 0.039025 0.412E-01 -153.8884312994 0.058831 0.671E-01
2 -154.0764472651 0.000880 0.212E-02 -154.0183641791 0.001519 0.412E-02
3 -154.0790181834 0.000098 0.635E-03 -154.0234422702 0.000140 0.685E-03
4 -154.0795815393 0.000016 0.142E-03 -154.0241408760 0.000027 0.797E-04
5 -154.0799839412 0.000037 0.523E-04 -154.0242998945 0.000014 0.147E-04
6 -154.0801338289 0.000006 0.985E-05 -154.0243213622 0.000010 0.101E-05
7 -154.0801549848 0.000002 0.142E-05 -154.0243226908 0.000004 0.270E-06
8 -154.0801578479 0.000000 0.197E-06 -154.0243227168 0.000000 0.774E-07
9 -154.0801581837 0.000000 0.163E-07 -154.0243227783 0.000000 0.568E-08
10 -154.0801582131 0.000000 0.170E-08 -154.0243227866 0.000000 0.441E-09
11 -154.0801582155 0.000000 0.104E-09 -154.0243227874 0.000000 0.700E-10
12 -154.0801582157 0.000000 0.835E-11 -154.0243227876 0.000000 0.892E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.826183 GB ] [ VIRT MEM : 10.211594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 381.573026 s ] [ CPU TIME: 26354.784418 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.364799 GB ] [ VIRT MEM : 9.709629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 381.634558 s ] [ CPU TIME: 26359.204472 s ] <<<<< ..
* Energy of state 1 -154.0801582157271
* S^2 of state 1 0.8556703892071047E-10
* Energy of state 2 -154.0243227875612
* S^2 of state 2 0.3220901379092961E-10
* Saved determinants 448880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.370170 0.7298366
# Total weight 1.370170 1.394170
.. >>>>> [ RES MEM : 3.340942 GB ] [ VIRT MEM : 9.682022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.318294 s ] [ CPU TIME: 26485.631966 s ] <<<<< ..
* Number of generators 442641
.. >>>>> [ RES MEM : 3.340942 GB ] [ VIRT MEM : 9.682022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.319589 s ] [ CPU TIME: 26485.725600 s ] <<<<< ..
* Number of selectors 442641
* Number of comb teeth 100
* pt2_n_tasks_max 45
* PT2 Energy denominator -154.0801582157271
* PT2 Energy denominator -154.0243227875612
.. >>>>> [ RES MEM : 3.487518 GB ] [ VIRT MEM : 9.831051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.665941 s ] [ CPU TIME: 26510.600421 s ] <<<<< ..
* Number of generators 315274
.. >>>>> [ RES MEM : 3.487518 GB ] [ VIRT MEM : 9.831051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.666942 s ] [ CPU TIME: 26510.673084 s ] <<<<< ..
* Number of selectors 315274
* Number of comb teeth 100
* pt2_n_tasks_max 32
* Number of tasks 368843
* Number of fragmented tasks 9484
* Number of threads for PT2 72
* Memory (Gb) 4.934238247498870
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1619965403 0.329E-02 0.4157021297 0.0178355978 17.3812
4 -154.1631440093 0.256E-02 0.4246829987 0.0179866863 20.5381
6 -154.1637639424 0.172E-02 0.4292126404 0.0180481151 25.1412
8 -154.1636463836 0.121E-02 0.4269190450 0.0180831044 28.7608
10 -154.1637219410 0.909E-03 0.4265380944 0.0181203498 30.3651
12 -154.1637461413 0.747E-03 0.4266384737 0.0181236919 33.8808
14 -154.1639705914 0.667E-03 0.4274495832 0.0181771306 35.8651
15 -154.1639842172 0.648E-03 0.4277121408 0.0181708224 37.0524
17 -154.1641387415 0.606E-03 0.4283073219 0.0182086838 39.6992
18 -154.1642283966 0.554E-03 0.4287403693 0.0182299088 41.0634
20 -154.1641380507 0.531E-03 0.4293841370 0.0181822963 42.7524
26 -154.1636856816 0.506E-03 0.4273352279 0.0180797235 44.7391
27 -154.1636335489 0.489E-03 0.4270287960 0.0180700164 49.7502
29 -154.1637806327 0.467E-03 0.4278607834 0.0180962411 53.1532
31 -154.1636578339 0.441E-03 0.4267576590 0.0180844630 54.6952
34 -154.1635935097 0.414E-03 0.4267087114 0.0180655495 57.0051
35 -154.1637045588 0.418E-03 0.4273630112 0.0180837653 59.9032
40 -154.1639074323 0.369E-03 0.4286754978 0.0181160005 62.7076
42 -154.1637845648 0.362E-03 0.4280682296 0.0180893269 64.7905
44 -154.1637455531 0.330E-03 0.4278049831 0.0180826493 66.1821
47 -154.1635982215 0.296E-03 0.4267113096 0.0180621515 68.6591
51 -154.1635615853 0.272E-03 0.4261059593 0.0180705404 71.1901
54 -154.1635759416 0.272E-03 0.4261642894 0.0180733078 74.8051
60 -154.1636182131 0.245E-03 0.4263057417 0.0180845765 77.3191
63 -154.1635921427 0.236E-03 0.4262915129 0.0180759335 79.1546
73 -154.1635610144 0.190E-03 0.4262094223 0.0180672332 80.4115
74 -154.1635579004 0.187E-03 0.4261302747 0.0180686914 82.1422
75 -154.1635352944 0.186E-03 0.4258951894 0.0180676148 83.1721
76 -154.1635117459 0.182E-03 0.4256640288 0.0180670307 84.8991
80 -154.1635027822 0.173E-03 0.4257126515 0.0180620043 87.4381
86 -154.1634770068 0.166E-03 0.4256993002 0.0180533393 91.0794
87 -154.1634793145 0.154E-03 0.4256653812 0.0180540268 92.2231
95 -154.1634886177 0.142E-03 0.4257612571 0.0180548829 94.3923
96 -154.1634915710 0.141E-03 0.4258102070 0.0180542599 96.4814
97 -154.1635004390 0.140E-03 0.4259530890 0.0180531891 97.5820
103 -154.1635306285 0.133E-03 0.4259675365 0.0180638627 98.9547
105 -154.1635119059 0.131E-03 0.4257933532 0.0180622677 101.4939
113 -154.1634739562 0.124E-03 0.4254033565 0.0180618561 102.6174
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.813007 GB ] [ VIRT MEM : 10.344337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 493.871101 s ] [ CPU TIME: 33883.729474 s ] <<<<< ..
* Number of generators 358464
.. >>>>> [ RES MEM : 3.813007 GB ] [ VIRT MEM : 10.344337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 493.872197 s ] [ CPU TIME: 33883.808693 s ] <<<<< ..
* Number of selectors 358464
* Number of comb teeth 100
* pt2_n_tasks_max 36
* Number of tasks 451279
* Number of fragmented tasks 14543
* Number of threads for PT2 72
* Memory (Gb) 4.936526958942413
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1039921326 0.141E-03 0.4107707306 0.0169802562 21.9193
4 -154.1035282156 0.583E-03 0.4067762588 0.0169825260 25.8749
5 -154.1032171385 0.552E-03 0.4054985201 0.0168913786 30.2103
7 -154.1040199366 0.655E-03 0.4110452768 0.0170322687 31.4514
8 -154.1042452066 0.603E-03 0.4116703504 0.0171010011 35.1478
========== ================= =========== =============== =============== =================
n_d = 634812
Using pt2-matching weight in selection
# PT2 weight 1.370170 0.7298366
# Total weight 1.370170 1.394170
.. >>>>> [ RES MEM : 3.468861 GB ] [ VIRT MEM : 9.876438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.196252 s ] [ CPU TIME: 36463.258176 s ] <<<<< ..
* Number of generators 442641
.. >>>>> [ RES MEM : 3.468861 GB ] [ VIRT MEM : 9.876438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.197665 s ] [ CPU TIME: 36463.360270 s ] <<<<< ..
* Number of selectors 442641
* Number of comb teeth 100
* pt2_n_tasks_max 45
Using pt2-matching weight in selection
# PT2 weight 1.277407 0.7828359
# Total weight 1.277407 1.495412
* Correlation ratio 0.8545384207308377
Summary at N_det = 448880
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.08015822 -154.02432279
# Excit. (au) 0.00000000 0.05583543
# Excit. (eV) 0.00000000 1.51935998
# PT2 -0.08331574 0.00012446 -0.07992242 0.00060291
# rPT2 -0.08183760 0.00012226 -0.07857865 0.00059277
#
# E+PT2 -154.16347396 0.00012446 -154.10424521 0.00060291
# E+rPT2 -154.16199582 0.00012226 -154.10290143 0.00059277
# Excit. (au) 0.00000000 0.00017602 0.05922875 0.00061562
# Excit. (eV) 0.00000000 0.00478969 1.61169700 0.01675194
# ============ ============================= =============================
N_det = 448880
N_states = 2
N_sop = 47285
* State 1
< S^2 > = 8.556703892071047E-011
E = -154.080158215727
Variance = 0.425403356454736
PT norm = 0.134394405187899
PT2 = -8.331574050678139E-002
rPT2 = -8.183760152079474E-002
E+PT2 = -154.163473956234 +/- 1.244632479647469E-004
E+rPT2 = -154.161995817248 +/- 1.222550940430490E-004
* State 2
< S^2 > = 3.220901379092961E-011
E = -154.024322787561
Variance = 0.411670350415258
PT norm = 0.130770796000145
PT2 = -7.992241908114472E-002
rPT2 = -7.857864557774313E-002
E+PT2 = -154.104245206642 +/- 6.029092094397486E-004
E+rPT2 = -154.102901433139 +/- 5.927722112117625E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.583542816592058E-002 1.51935998246013
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.922874959155724E-002 1.61169699770457
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.909438410895973E-002 1.60804072526271
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.873454127602
Vee = 149.291370922687
Vecp = 0.000000000000000E+000
T = 154.052105382142
State 2
---------
Vnn = 99.4498196070447
Ven = -556.270041501042
Vee = 148.891310061054
Vecp = 0.000000000000000E+000
T = 153.904589045382
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0904 -154.23685725
-0.1118 -154.19333376
-0.1529 -154.17920360
-0.1966 -154.17483632
-0.2449 -154.20172242
-0.3597 -154.16993951
-0.3776 -154.16327449
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0862 -154.12634021 0.11051704 3.00732311
-0.1081 -154.12171108 0.07162267 1.94895294
-0.1417 -154.11800177 0.06120183 1.66538732
-0.1879 -154.11593952 0.05889681 1.60266433
-0.3018 -154.08708992 0.11463250 3.11931052
-0.3117 -154.10058944 0.06935008 1.88711249
-0.3709 -154.10827852 0.05499597 1.49651708
=========== =================== =================== ===================
* Number of unique beta determinants 106809
* Number of unique alpha determinants 106809
.. >>>>> [ RES MEM : 3.608379 GB ] [ VIRT MEM : 9.971191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 545.488283 s ] [ CPU TIME: 37475.879532 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 974761
* Number of threads for diagonalization 72
* Memory(Gb) 1.608386240899563
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9783777491 0.043870 0.455E-01 -153.9358091193 0.043549 0.403E-01
2 -154.0871667478 0.001019 0.244E-02 -154.0266676456 0.000977 0.147E-02
3 -154.0907176585 0.000120 0.781E-03 -154.0291375389 0.000074 0.212E-03
4 -154.0917578551 0.000048 0.476E-03 -154.0293522175 0.000009 0.450E-04
5 -154.0935113844 0.000338 0.487E-03 -154.0294077137 0.000003 0.152E-04
6 -154.0947895656 0.000125 0.150E-03 -154.0294287768 0.000002 0.230E-05
7 -154.0950683765 0.000013 0.193E-04 -154.0294340157 0.000001 0.240E-06
8 -154.0951136214 0.000004 0.430E-05 -154.0294344447 0.000000 0.444E-07
9 -154.0951212701 0.000001 0.604E-06 -154.0294344676 0.000000 0.181E-07
10 -154.0951222467 0.000000 0.811E-07 -154.0294344667 0.000000 0.266E-08
11 -154.0951223748 0.000000 0.699E-08 -154.0294344698 0.000000 0.345E-09
12 -154.0951223878 0.000000 0.599E-09 -154.0294344703 0.000000 0.486E-10
13 -154.0951223890 0.000000 0.794E-10 -154.0294344705 0.000000 0.129E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.628723 GB ] [ VIRT MEM : 11.006012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 718.187474 s ] [ CPU TIME: 49394.261760 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.583099 GB ] [ VIRT MEM : 9.915668 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 718.319878 s ] [ CPU TIME: 49400.741220 s ] <<<<< ..
* Energy of state 1 -154.0951223890276
* S^2 of state 1 0.3730617365115291E-09
* Energy of state 2 -154.0294344704509
* S^2 of state 2 0.8476186012546645E-10
* Saved determinants 974761
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.277407 0.7828359
# Total weight 1.277407 1.245874
.. >>>>> [ RES MEM : 3.418274 GB ] [ VIRT MEM : 9.748112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 734.653691 s ] [ CPU TIME: 49629.358384 s ] <<<<< ..
* Number of generators 956938
.. >>>>> [ RES MEM : 3.418274 GB ] [ VIRT MEM : 9.748112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 734.656111 s ] [ CPU TIME: 49629.532732 s ] <<<<< ..
* Number of selectors 956938
* Number of comb teeth 100
* pt2_n_tasks_max 96
* PT2 Energy denominator -154.0951223890276
* PT2 Energy denominator -154.0294344704509
.. >>>>> [ RES MEM : 3.750324 GB ] [ VIRT MEM : 10.085423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 735.445420 s ] [ CPU TIME: 49680.376183 s ] <<<<< ..
* Number of generators 721232
.. >>>>> [ RES MEM : 3.750324 GB ] [ VIRT MEM : 10.085423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 735.447282 s ] [ CPU TIME: 49680.511804 s ] <<<<< ..
* Number of selectors 721232
* Number of comb teeth 100
* pt2_n_tasks_max 73
* Number of tasks 872378
* Number of fragmented tasks 14238
* Number of threads for PT2 72
* Memory (Gb) 9.410765270292758
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1758818560 0.110E-02 0.4224563669 0.0170789489 40.4813
4 -154.1758853262 0.829E-03 0.4208943006 0.0171397176 45.9533
5 -154.1761334952 0.681E-03 0.4235337399 0.0171516794 48.9390
6 -154.1762815262 0.570E-03 0.4249370691 0.0171525580 53.5253
7 -154.1756610663 0.698E-03 0.4205803722 0.0170745337 61.0914
8 -154.1759372331 0.665E-03 0.4215409735 0.0171446935 62.6163
9 -154.1761143186 0.582E-03 0.4216564207 0.0172052984 66.0524
10 -154.1764637565 0.631E-03 0.4236807169 0.0172730369 67.6293
11 -154.1761886601 0.635E-03 0.4212294925 0.0172516917 71.3614
12 -154.1759275436 0.637E-03 0.4197787407 0.0171967508 73.2693
13 -154.1759763004 0.610E-03 0.4202799566 0.0171910550 75.6733
14 -154.1758928861 0.571E-03 0.4198305140 0.0171734707 78.6443
15 -154.1757091506 0.550E-03 0.4185439018 0.0171446379 84.6783
18 -154.1757441632 0.475E-03 0.4182302514 0.0171664060 87.1533
19 -154.1757822672 0.425E-03 0.4183426552 0.0171772420 91.9903
20 -154.1757688682 0.404E-03 0.4185239219 0.0171712071 94.8050
22 -154.1758598137 0.370E-03 0.4192340209 0.0171820542 98.8317
24 -154.1758058144 0.340E-03 0.4186823124 0.0171818779 103.4559
27 -154.1758836722 0.316E-03 0.4191592635 0.0171932498 106.3023
28 -154.1757544394 0.320E-03 0.4184907140 0.0171667596 113.4833
29 -154.1758445497 0.322E-03 0.4186678524 0.0171930086 118.6143
30 -154.1757617306 0.322E-03 0.4180906601 0.0171801925 121.9773
32 -154.1755738796 0.319E-03 0.4172246101 0.0171369302 123.0753
33 -154.1755383877 0.311E-03 0.4171023707 0.0171288406 126.5474
34 -154.1754236734 0.323E-03 0.4162652618 0.0171137306 129.8205
37 -154.1752213811 0.307E-03 0.4149698479 0.0170806627 131.8803
38 -154.1752811690 0.305E-03 0.4154586695 0.0170875553 135.4344
41 -154.1752395949 0.301E-03 0.4153590475 0.0170747851 144.1520
42 -154.1752986421 0.318E-03 0.4157471808 0.0170821631 145.5773
45 -154.1752387544 0.315E-03 0.4153705989 0.0170712627 157.5693
52 -154.1751767356 0.275E-03 0.4152419665 0.0170531710 159.3713
53 -154.1751884906 0.270E-03 0.4155043410 0.0170492740 160.9533
54 -154.1752345593 0.269E-03 0.4157439652 0.0170584468 164.2804
55 -154.1752362117 0.264E-03 0.4157278565 0.0170594292 166.5295
58 -154.1752888953 0.257E-03 0.4160784117 0.0170669896 167.5723
61 -154.1752196935 0.248E-03 0.4156775459 0.0170542916 171.8653
63 -154.1751546982 0.246E-03 0.4152241760 0.0170448652 174.1683
65 -154.1751684449 0.235E-03 0.4154886067 0.0170409519 175.4113
69 -154.1751448010 0.229E-03 0.4154886890 0.0170330537 180.0173
71 -154.1751294700 0.222E-03 0.4152410932 0.0170359398 181.7654
73 -154.1752262556 0.227E-03 0.4158137585 0.0170524198 182.7693
75 -154.1751713697 0.227E-03 0.4153690258 0.0170474119 184.2053
77 -154.1751790423 0.223E-03 0.4154843306 0.0170473836 187.3723
78 -154.1751773636 0.220E-03 0.4155188301 0.0170451766 189.2663
80 -154.1751836753 0.215E-03 0.4155734727 0.0170463176 193.4288
83 -154.1752428711 0.209E-03 0.4161396425 0.0170497889 198.4723
86 -154.1752743692 0.205E-03 0.4164071792 0.0170532545 200.7103
89 -154.1753023239 0.199E-03 0.4166597590 0.0170561869 203.8398
91 -154.1752759425 0.185E-03 0.4165406112 0.0170491769 206.5063
94 -154.1753038652 0.181E-03 0.4168395344 0.0170510744 207.5517
95 -154.1752833358 0.180E-03 0.4166884096 0.0170488287 210.6241
98 -154.1753512391 0.178E-03 0.4169869238 0.0170642010 213.1164
101 -154.1753455635 0.173E-03 0.4169661139 0.0170627005 215.7263
103 -154.1753110730 0.171E-03 0.4167145280 0.0170581066 219.1164
105 -154.1753628064 0.169E-03 0.4170065887 0.0170673996 220.2733
109 -154.1753211355 0.167E-03 0.4167553233 0.0170606214 224.8028
114 -154.1753081481 0.162E-03 0.4167011785 0.0170574126 229.9744
122 -154.1753044722 0.157E-03 0.4167177886 0.0170555037 233.5984
123 -154.1752604769 0.155E-03 0.4164594452 0.0170470255 236.4903
124 -154.1752787947 0.155E-03 0.4165531956 0.0170507039 243.9217
131 -154.1752957421 0.151E-03 0.4166343095 0.0170542413 245.2053
137 -154.1752981622 0.148E-03 0.4164591239 0.0170597358 248.4264
141 -154.1752583702 0.146E-03 0.4161794497 0.0170549061 249.8477
142 -154.1752605494 0.145E-03 0.4161555003 0.0170562242 252.9497
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.971146 GB ] [ VIRT MEM : 10.426815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 991.985947 s ] [ CPU TIME: 67810.109362 s ] <<<<< ..
* Number of generators 735546
.. >>>>> [ RES MEM : 3.971146 GB ] [ VIRT MEM : 10.426815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 991.987911 s ] [ CPU TIME: 67810.249054 s ] <<<<< ..
* Number of selectors 735546
* Number of comb teeth 100
* pt2_n_tasks_max 74
* Number of tasks 884798
* Number of fragmented tasks 15146
* Number of threads for PT2 72
* Memory (Gb) 9.411511284932494
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1071802844 0.102E-02 0.4105603046 0.0160815204 39.9635
4 -154.1064201579 0.102E-02 0.4047388876 0.0160033074 49.4815
5 -154.1066803479 0.924E-03 0.4089612435 0.0159736851 63.2852
8 -154.1063138857 0.538E-03 0.4078370532 0.0158505191 69.1723
9 -154.1060688557 0.556E-03 0.4054640987 0.0158415588 70.3934
10 -154.1060436892 0.489E-03 0.4051158774 0.0158515325 76.2014
11 -154.1059008688 0.453E-03 0.4042415092 0.0158308599 83.0403
14 -154.1063510380 0.437E-03 0.4066492988 0.0159314784 84.5484
15 -154.1063152042 0.408E-03 0.4067405718 0.0159193325 87.8666
18 -154.1064797962 0.373E-03 0.4068611947 0.0159705277 95.1892
19 -154.1062628647 0.415E-03 0.4060236642 0.0159111648 100.3285
20 -154.1063206936 0.398E-03 0.4060220080 0.0159293388 105.9294
22 -154.1062299344 0.385E-03 0.4056911905 0.0159004742 107.8214
24 -154.1061081480 0.362E-03 0.4054830567 0.0158539991 112.0374
27 -154.1062517390 0.336E-03 0.4066196466 0.0158678019 115.0499
28 -154.1063100392 0.318E-03 0.4069528792 0.0158823987 123.7634
30 -154.1063392297 0.314E-03 0.4069725761 0.0158957899 129.5114
31 -154.1063515139 0.304E-03 0.4070258010 0.0158962609 130.5334
32 -154.1063749105 0.296E-03 0.4072390394 0.0158997660 137.0214
35 -154.1064896162 0.289E-03 0.4076123521 0.0159331438 144.4244
40 -154.1065679022 0.262E-03 0.4079036328 0.0159567782 148.1145
41 -154.1065756615 0.256E-03 0.4078445530 0.0159618891 157.0834
43 -154.1064110710 0.259E-03 0.4069252584 0.0159323705 161.9166
45 -154.1064920751 0.262E-03 0.4074121750 0.0159479686 164.9254
47 -154.1064033811 0.256E-03 0.4069022796 0.0159292377 168.5564
50 -154.1063376931 0.250E-03 0.4064053945 0.0159227982 171.6184
51 -154.1063236763 0.246E-03 0.4062753116 0.0159218446 177.2478
58 -154.1063383195 0.219E-03 0.4063729215 0.0159217242 183.4854
61 -154.1064126193 0.216E-03 0.4067856857 0.0159355466 189.0584
68 -154.1064086233 0.214E-03 0.4066898959 0.0159370651 193.7464
71 -154.1064279200 0.221E-03 0.4067030034 0.0159441873 198.8789
75 -154.1063640975 0.217E-03 0.4061587541 0.0159391883 201.1824
77 -154.1063169220 0.214E-03 0.4058327677 0.0159311457 207.3484
80 -154.1063057864 0.209E-03 0.4059793939 0.0159202754 219.8464
89 -154.1062669183 0.194E-03 0.4054994782 0.0159198140 221.9984
91 -154.1062119697 0.189E-03 0.4052476867 0.0159092415 225.6214
93 -154.1062034848 0.185E-03 0.4052178000 0.0159065026 226.8994
97 -154.1062191512 0.180E-03 0.4053703289 0.0159064505 233.3048
103 -154.1061711915 0.174E-03 0.4048390129 0.0159071272 237.9720
104 -154.1061439169 0.175E-03 0.4045880829 0.0159055018 239.8774
110 -154.1061483950 0.168E-03 0.4047800297 0.0159021121 246.0044
114 -154.1061497824 0.165E-03 0.4046966536 0.0159052578 249.9804
119 -154.1061241369 0.159E-03 0.4044985352 0.0159015378 251.9734
120 -154.1061304559 0.158E-03 0.4045089614 0.0159031008 255.0952
122 -154.1060913140 0.150E-03 0.4041721699 0.0159010626 256.8924
123 -154.1060835578 0.149E-03 0.4040503975 0.0159016497 260.4995
124 -154.1060944346 0.148E-03 0.4041575444 0.0159024282 262.8822
126 -154.1061090139 0.147E-03 0.4041926606 0.0159066514 264.4644
128 -154.1060941029 0.145E-03 0.4041111271 0.0159034926 266.0591
131 -154.1060762459 0.137E-03 0.4039743050 0.0159016390 271.3060
133 -154.1060685966 0.135E-03 0.4038836087 0.0159018343 274.7101
135 -154.1060746486 0.135E-03 0.4039161842 0.0159032571 283.6544
145 -154.1061175556 0.129E-03 0.4042127009 0.0159102631 286.1532
========== ================= =========== =============== =============== =================
n_d = 1378520
Using pt2-matching weight in selection
# PT2 weight 1.277407 0.7828359
# Total weight 1.277407 1.245874
.. >>>>> [ RES MEM : 4.108150 GB ] [ VIRT MEM : 10.446911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1282.318902 s ] [ CPU TIME: 88303.815939 s ] <<<<< ..
* Number of generators 956938
.. >>>>> [ RES MEM : 4.108150 GB ] [ VIRT MEM : 10.446911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1282.321366 s ] [ CPU TIME: 88303.993179 s ] <<<<< ..
* Number of selectors 956938
* Number of comb teeth 100
* pt2_n_tasks_max 96
Using pt2-matching weight in selection
# PT2 weight 1.300330 0.7690358
# Total weight 1.300330 1.223912
* Correlation ratio 0.8628537665934383
Summary at N_det = 974761
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.09512239 -154.02943447
# Excit. (au) 0.00000000 0.06568792
# Excit. (eV) 0.00000000 1.78746001
# PT2 -0.08013816 0.00014461 -0.07668570 0.00012796
# rPT2 -0.07879423 0.00014218 -0.07548464 0.00012596
#
# E+PT2 -154.17526055 0.00014461 -154.10612017 0.00012796
# E+rPT2 -154.17391662 0.00014218 -154.10491911 0.00012596
# Excit. (au) 0.00000000 0.00020450 0.06914038 0.00019309
# Excit. (eV) 0.00000000 0.00556483 1.88140627 0.00525430
# ============ ============================= =============================
N_det = 974761
N_states = 2
N_sop = 82775
* State 1
< S^2 > = 3.730617365115291E-010
E = -154.095122389028
Variance = 0.416155500276274
PT norm = 0.130599479978218
PT2 = -8.013816037630256E-002
rPT2 = -7.879422835414629E-002
E+PT2 = -154.175260549404 +/- 1.446059616920870E-004
E+rPT2 = -154.173916617382 +/- 1.421808925165515E-004
* State 2
< S^2 > = 8.476186012546645E-011
E = -154.029434470451
Variance = 0.404205021720101
PT norm = 0.126140155414139
PT2 = -7.668570030896027E-002
rPT2 = -7.548463864862980E-002
E+PT2 = -154.106120170760 +/- 1.279593758631413E-004
E+rPT2 = -154.104919109100 +/- 1.259552590615753E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.568791857665701E-002 1.78746000693136
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.914037864399930E-002 1.88140626721209
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.899750828219453E-002 1.87751856512873
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.867304397957
Vee = 149.262810688511
Vecp = 0.000000000000000E+000
T = 154.059551713374
State 2
---------
Vnn = 99.4498196070447
Ven = -556.361789979066
Vee = 148.958221402051
Vecp = 0.000000000000000E+000
T = 153.924314499519
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0818 -154.48255121
-0.0904 -154.29133990
-0.1118 -154.21678493
-0.1529 -154.19182491
-0.1966 -154.18406548
-0.2449 -154.20526229
-0.3597 -154.17664254
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0786 -154.15414445 0.32840677 8.93640674
-0.0862 -154.13334024 0.15799965 4.29939123
-0.1081 -154.12434100 0.09244393 2.51552849
-0.1417 -154.11983390 0.07199100 1.95897578
-0.1879 -154.11739623 0.06666925 1.81416344
-0.3018 -154.09140085 0.11386145 3.09832899
-0.3117 -154.10299946 0.07364308 2.00393109
=========== =================== =================== ===================
* Number of unique beta determinants 213559
* Number of unique alpha determinants 213559
.. >>>>> [ RES MEM : 4.103821 GB ] [ VIRT MEM : 10.620052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1327.138914 s ] [ CPU TIME: 91442.373332 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2182480
* Number of threads for diagonalization 72
* Memory(Gb) 3.525423288345337
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9261146065 0.035802 0.452E+00 -153.9274217015 0.055340 0.643E-01
2 -154.0699661563 0.006950 0.221E-01 -154.0270252328 0.003170 0.466E-02
3 -154.0989173688 0.000433 0.228E-02 -154.0328961318 0.001076 0.416E-03
4 -154.1042507766 0.000056 0.146E-02 -154.0334860367 0.000906 0.713E-04
5 -154.1077807724 0.000030 0.457E-03 -154.0336376802 0.000712 0.763E-04
6 -154.1088420583 0.000015 0.975E-04 -154.0410708712 0.000148 0.102E-02
7 -154.1090808721 0.000018 0.138E-04 -154.0434595838 0.000239 0.156E-03
8 -154.1091090162 0.000011 0.189E-05 -154.0437636462 0.000206 0.272E-04
9 -154.1091121977 0.000001 0.290E-06 -154.0437925012 0.000025 0.466E-05
10 -154.1091127934 0.000000 0.347E-07 -154.0438001034 0.000002 0.648E-06
11 -154.1091128633 0.000000 0.347E-08 -154.0438012779 0.000000 0.813E-07
12 -154.1091128716 0.000000 0.464E-09 -154.0438014598 0.000000 0.150E-07
13 -154.1091128726 0.000000 0.482E-10 -154.0438014900 0.000000 0.172E-08
14 -154.1091128727 0.000000 0.546E-11 -154.0438014935 0.000000 0.206E-09
1 -154.1091128727 0.000000 0.546E-11 -154.0438014935 0.000000 0.206E-09
2 -154.1091128727 0.000000 0.128E-11 -154.0438014939 0.000000 0.445E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.622501 GB ] [ VIRT MEM : 13.126759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2045.296474 s ] [ CPU TIME: 139589.412429 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.183563 GB ] [ VIRT MEM : 10.686317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2045.629262 s ] [ CPU TIME: 139599.101794 s ] <<<<< ..
* Energy of state 1 -154.1091128726925
* S^2 of state 1 0.9405121322769204E-11
* Energy of state 2 -154.0438014939097
* S^2 of state 2 0.2357589801908063E-09
* Saved determinants 2182480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.300330 0.7690358
# Total weight 1.300330 0.8416240
.. >>>>> [ RES MEM : 3.807365 GB ] [ VIRT MEM : 10.314720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2083.210788 s ] [ CPU TIME: 140081.681366 s ] <<<<< ..
* Number of generators 1636172
.. >>>>> [ RES MEM : 3.807365 GB ] [ VIRT MEM : 10.314720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2083.214681 s ] [ CPU TIME: 140081.957693 s ] <<<<< ..
* Number of selectors 1636172
* Number of comb teeth 100
* pt2_n_tasks_max 164
* PT2 Energy denominator -154.1091128726925
* PT2 Energy denominator -154.0438014939097
.. >>>>> [ RES MEM : 4.482002 GB ] [ VIRT MEM : 11.028351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2084.718302 s ] [ CPU TIME: 140157.067309 s ] <<<<< ..
* Number of generators 1571239
.. >>>>> [ RES MEM : 4.482002 GB ] [ VIRT MEM : 11.028351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2084.722061 s ] [ CPU TIME: 140157.337868 s ] <<<<< ..
* Number of selectors 1571239
* Number of comb teeth 100
* pt2_n_tasks_max 158
* Number of tasks 1921845
* Number of fragmented tasks 18866
* Number of threads for PT2 72
* Memory (Gb) 9.710557347275317
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1808963941 0.909E-03 0.3905896106 0.0144829648 123.2421
4 -154.1813234905 0.724E-03 0.3911021722 0.0146256046 125.9140
5 -154.1812762783 0.549E-03 0.3910128218 0.0146288830 135.7631
6 -154.1810274681 0.497E-03 0.3874096074 0.0146700213 154.2680
7 -154.1808742392 0.446E-03 0.3863005296 0.0146450580 167.0240
8 -154.1807083894 0.396E-03 0.3857495666 0.0146055336 176.7690
9 -154.1804707255 0.426E-03 0.3838699151 0.0145756120 192.9590
11 -154.1802990338 0.417E-03 0.3824864765 0.0145587957 205.6333
13 -154.1808994743 0.583E-03 0.3856770482 0.0146755115 223.3650
14 -154.1808039260 0.547E-03 0.3850078181 0.0146632696 235.3070
15 -154.1810027587 0.548E-03 0.3861694452 0.0147080180 238.4393
16 -154.1808816667 0.526E-03 0.3853175327 0.0146890129 240.2840
18 -154.1805902554 0.490E-03 0.3833257942 0.0146454082 266.6950
19 -154.1805408763 0.466E-03 0.3830765793 0.0146337567 277.2290
20 -154.1805902158 0.444E-03 0.3834045723 0.0146370744 281.7280
22 -154.1807919070 0.428E-03 0.3849126441 0.0146617102 289.0870
23 -154.1807625187 0.410E-03 0.3849228964 0.0146501413 295.2370
25 -154.1807891492 0.386E-03 0.3846499635 0.0146701372 296.9921
26 -154.1806999231 0.381E-03 0.3842384574 0.0146478583 298.2880
27 -154.1808430644 0.436E-03 0.3849205744 0.0146808714 327.1110
28 -154.1810232504 0.457E-03 0.3859849102 0.0147161975 337.4350
29 -154.1809860281 0.443E-03 0.3857825702 0.0147072544 342.8600
30 -154.1810545422 0.433E-03 0.3862122267 0.0147194423 350.6090
31 -154.1810907437 0.388E-03 0.3864868463 0.0147228935 357.0910
33 -154.1811236858 0.381E-03 0.3863283797 0.0147387627 372.3205
34 -154.1811244944 0.370E-03 0.3863121788 0.0147392435 381.7541
35 -154.1812793896 0.391E-03 0.3871057389 0.0147719749 389.0540
39 -154.1814946431 0.379E-03 0.3885316737 0.0148044452 411.7970
41 -154.1816017978 0.369E-03 0.3893015449 0.0148196001 413.4836
42 -154.1816420583 0.362E-03 0.3896207346 0.0148243636 421.1370
43 -154.1815552854 0.359E-03 0.3890480011 0.0148095821 442.1310
47 -154.1815252835 0.329E-03 0.3889634410 0.0148006208 445.8181
49 -154.1815551144 0.319E-03 0.3890401382 0.0148089609 453.9424
50 -154.1815580917 0.313E-03 0.3889584606 0.0148134120 463.3220
51 -154.1815799101 0.308E-03 0.3891434655 0.0148148562 464.7650
53 -154.1816374097 0.299E-03 0.3895614425 0.0148212448 469.7041
54 -154.1815556776 0.295E-03 0.3890370246 0.0148100036 475.9010
55 -154.1815221555 0.292E-03 0.3888262107 0.0148045041 486.8049
58 -154.1816363192 0.288E-03 0.3894892801 0.0148245147 502.3690
61 -154.1816862188 0.279E-03 0.3898881998 0.0148304143 505.2803
63 -154.1816601990 0.273E-03 0.3897505596 0.0148253397 509.0910
64 -154.1816326429 0.270E-03 0.3895206580 0.0148222121 512.3050
67 -154.1816887036 0.261E-03 0.3899275491 0.0148300726 522.5581
71 -154.1818482118 0.249E-03 0.3908762966 0.0148584719 539.3740
74 -154.1818628411 0.241E-03 0.3908470661 0.0148638256 550.4280
75 -154.1818788209 0.238E-03 0.3909287247 0.0148674644 551.9514
77 -154.1819300210 0.232E-03 0.3913326264 0.0148733485 563.8906
78 -154.1819073770 0.230E-03 0.3911510769 0.0148709854 567.3678
80 -154.1818963660 0.225E-03 0.3912095576 0.0148651045 579.7620
89 -154.1818755340 0.205E-03 0.3907707655 0.0148691864 597.3761
93 -154.1818594786 0.196E-03 0.3906523840 0.0148678418 617.3687
97 -154.1817850724 0.184E-03 0.3901383476 0.0148568288 622.0227
100 -154.1818156367 0.180E-03 0.3903545404 0.0148611366 623.6901
103 -154.1818141169 0.174E-03 0.3903386307 0.0148613575 642.9362
109 -154.1818206968 0.169E-03 0.3903555004 0.0148636370 647.8838
111 -154.1818337784 0.168E-03 0.3905222340 0.0148629861 655.0400
113 -154.1818384455 0.165E-03 0.3905645979 0.0148636594 656.6420
118 -154.1818447248 0.164E-03 0.3904628693 0.0148690988 658.7462
119 -154.1818380862 0.167E-03 0.3902916550 0.0148721579 667.6700
120 -154.1818549408 0.167E-03 0.3903333229 0.0148769665 681.8040
123 -154.1818358306 0.163E-03 0.3902226884 0.0148734394 696.2331
126 -154.1818172783 0.161E-03 0.3900836327 0.0148705040 698.9400
128 -154.1817946337 0.160E-03 0.3899526651 0.0148668710 708.4146
131 -154.1818316661 0.159E-03 0.3901307743 0.0148742283 714.6481
134 -154.1818125470 0.160E-03 0.3899974956 0.0148713676 722.3160
137 -154.1818434279 0.158E-03 0.3902100718 0.0148757952 726.8600
141 -154.1818279824 0.154E-03 0.3900549036 0.0148754969 739.4761
143 -154.1818416091 0.153E-03 0.3902030845 0.0148764481 743.8060
144 -154.1818495640 0.152E-03 0.3902427084 0.0148779773 745.8050
147 -154.1818453363 0.149E-03 0.3902034616 0.0148779411 752.6280
151 -154.1818687183 0.148E-03 0.3902827166 0.0148843759 754.9110
152 -154.1818741297 0.147E-03 0.3903521869 0.0148843219 773.5311
156 -154.1818652281 0.144E-03 0.3902919228 0.0148825988 775.0920
157 -154.1818466458 0.140E-03 0.3900864343 0.0148830543 781.4150
159 -154.1818630305 0.140E-03 0.3902156757 0.0148852165 786.5140
160 -154.1818587073 0.139E-03 0.3902305417 0.0148835501 788.4257
163 -154.1818762012 0.137E-03 0.3903218348 0.0148866688 793.1670
168 -154.1819018655 0.136E-03 0.3904462572 0.0148921094 807.9458
172 -154.1818858476 0.133E-03 0.3903545913 0.0148890098 814.2528
174 -154.1819013389 0.135E-03 0.3904184905 0.0148926882 818.9440
179 -154.1819488099 0.130E-03 0.3907430330 0.0148993114 827.8150
180 -154.1819424043 0.129E-03 0.3907044456 0.0148980286 839.4001
181 -154.1819268509 0.130E-03 0.3905978679 0.0148956537 843.5646
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.023899 GB ] [ VIRT MEM : 12.360703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2936.149624 s ] [ CPU TIME: 200379.216264 s ] <<<<< ..
* Number of generators 1586717
.. >>>>> [ RES MEM : 5.023899 GB ] [ VIRT MEM : 12.360703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2936.153496 s ] [ CPU TIME: 200379.494838 s ] <<<<< ..
* Number of selectors 1586717
* Number of comb teeth 100
* pt2_n_tasks_max 159
* Number of tasks 1913913
* Number of fragmented tasks 18680
* Number of threads for PT2 72
* Memory (Gb) 9.711360903792084
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1243249904 0.395E-03 0.4205196992 0.0171331560 119.3810
4 -154.1239900482 0.566E-03 0.4167706381 0.0171236274 125.3510
5 -154.1248519435 0.102E-02 0.4220773448 0.0172767448 134.3834
6 -154.1255720596 0.112E-02 0.4255971421 0.0174285350 151.3613
7 -154.1253111387 0.973E-03 0.4240969541 0.0173709177 162.9870
8 -154.1244997920 0.106E-02 0.4188265307 0.0172501274 187.9130
9 -154.1243256623 0.982E-03 0.4183013137 0.0172061761 200.2832
13 -154.1239568860 0.748E-03 0.4167570593 0.0171168372 209.6776
14 -154.1239082074 0.694E-03 0.4163313279 0.0171113361 229.8852
15 -154.1243415599 0.781E-03 0.4188500169 0.0171916008 231.4630
17 -154.1241677150 0.672E-03 0.4176828584 0.0171679753 236.3940
18 -154.1240844196 0.638E-03 0.4172561372 0.0171548254 246.8927
19 -154.1240152720 0.607E-03 0.4171845683 0.0171332440 259.5887
20 -154.1240518129 0.561E-03 0.4171586468 0.0171473499 261.4230
21 -154.1240285417 0.533E-03 0.4168674384 0.0171492231 269.9290
22 -154.1239725743 0.511E-03 0.4166364431 0.0171366707 276.4570
24 -154.1238880867 0.498E-03 0.4160895784 0.0171221720 281.7617
25 -154.1239822083 0.487E-03 0.4163252579 0.0171493168 288.9318
27 -154.1237326456 0.434E-03 0.4152792904 0.0170868970 304.9050
28 -154.1236866626 0.420E-03 0.4149110853 0.0170799863 330.6220
30 -154.1236329812 0.394E-03 0.4145304527 0.0170719785 344.5850
32 -154.1237287078 0.377E-03 0.4152184418 0.0170809161 363.1980
34 -154.1237728270 0.356E-03 0.4154534024 0.0170862689 367.0330
35 -154.1237086988 0.351E-03 0.4151813328 0.0170718386 376.3725
39 -154.1238801404 0.331E-03 0.4162905706 0.0170994981 377.5010
40 -154.1239551169 0.331E-03 0.4166284682 0.0171143846 382.4430
41 -154.1239011366 0.328E-03 0.4161419718 0.0171091934 386.2833
42 -154.1238584967 0.323E-03 0.4159067739 0.0170997406 401.3330
43 -154.1238484691 0.315E-03 0.4159251132 0.0170963027 423.2755
49 -154.1240406878 0.304E-03 0.4168924285 0.0171352831 427.8982
50 -154.1240791640 0.300E-03 0.4171473473 0.0171401898 450.0861
56 -154.1239886523 0.256E-03 0.4165341683 0.0171273793 458.1480
60 -154.1238844777 0.249E-03 0.4157864692 0.0171116105 462.8190
62 -154.1238590238 0.241E-03 0.4159415786 0.0170965520 472.3612
63 -154.1238670960 0.237E-03 0.4159375506 0.0170992193 489.7865
68 -154.1238557726 0.230E-03 0.4159440312 0.0170951158 493.8250
69 -154.1238579953 0.226E-03 0.4158704088 0.0170980247 501.5150
74 -154.1237845714 0.220E-03 0.4154884317 0.0170823176 508.0840
75 -154.1238192599 0.220E-03 0.4157606483 0.0170864321 510.8219
77 -154.1238102012 0.214E-03 0.4157844790 0.0170832440 527.1530
78 -154.1238496765 0.206E-03 0.4160637279 0.0170899980 529.3474
80 -154.1238515740 0.202E-03 0.4161290731 0.0170880539 547.9557
82 -154.1238620199 0.198E-03 0.4160833188 0.0170941631 551.0700
86 -154.1238653591 0.192E-03 0.4161918652 0.0170921546 561.5315
91 -154.1238542661 0.179E-03 0.4161316819 0.0170898318 574.8450
93 -154.1238414088 0.177E-03 0.4160488385 0.0170875961 576.5700
94 -154.1238415915 0.167E-03 0.4159954861 0.0170904804 579.6085
97 -154.1238458428 0.166E-03 0.4159644631 0.0170915092 581.5534
98 -154.1238390633 0.164E-03 0.4158924625 0.0170914134 597.3300
104 -154.1238137801 0.159E-03 0.4157074063 0.0170878297 601.2982
105 -154.1238313130 0.155E-03 0.4158442647 0.0170893147 610.2471
110 -154.1238157391 0.151E-03 0.4157649086 0.0170850532 615.4520
114 -154.1238340330 0.151E-03 0.4159276758 0.0170873995 616.4615
120 -154.1237455992 0.150E-03 0.4154058393 0.0170734281 634.1324
123 -154.1237333209 0.148E-03 0.4153856923 0.0170704540 659.1486
========== ================= =========== =============== =============== =================
n_d = 3086492
Using pt2-matching weight in selection
# PT2 weight 1.300330 0.7690358
# Total weight 1.300330 0.8416240
.. >>>>> [ RES MEM : 5.217243 GB ] [ VIRT MEM : 11.603413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3604.238173 s ] [ CPU TIME: 247540.877412 s ] <<<<< ..
* Number of generators 1636172
.. >>>>> [ RES MEM : 5.217243 GB ] [ VIRT MEM : 11.603413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3604.242085 s ] [ CPU TIME: 247541.159043 s ] <<<<< ..
* Number of selectors 1636172
* Number of comb teeth 100
* pt2_n_tasks_max 164
Using pt2-matching weight in selection
# PT2 weight 0.9849801 1.015249
# Total weight 0.9849801 1.111077
* Correlation ratio 0.8766100824897843
Summary at N_det = 2182480
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.10911287 -154.04380149
# Excit. (au) 0.00000000 0.06531138
# Excit. (eV) 0.00000000 1.77721383
# PT2 -0.07281641 0.00012835 -0.07993788 0.00014765
# rPT2 -0.07174766 0.00012647 -0.07859598 0.00014518
#
# E+PT2 -154.18192928 0.00012835 -154.12373938 0.00014765
# E+rPT2 -154.18086053 0.00012647 -154.12239747 0.00014518
# Excit. (au) 0.00000000 0.00018152 0.05818991 0.00019564
# Excit. (eV) 0.00000000 0.00493936 1.58342863 0.00532371
# ============ ============================= =============================
N_det = 2182480
N_states = 2
N_sop = 140717
* State 1
< S^2 > = 9.405121322769204E-012
E = -154.109112872692
Variance = 0.390616263254612
PT norm = 0.122048851848186
PT2 = -7.281640889877029E-002
rPT2 = -7.174766131510091E-002
E+PT2 = -154.181929281591 +/- 1.283525624299004E-004
E+rPT2 = -154.180860534008 +/- 1.264686945898173E-004
* State 2
< S^2 > = 2.357589801908063E-010
E = -154.043801493910
Variance = 0.415375705674215
PT norm = 0.130665471489648
PT2 = -7.993788110720676E-002
rPT2 = -7.859597543689238E-002
E+PT2 = -154.123739375017 +/- 1.476538908975011E-004
E+rPT2 = -154.122397469347 +/- 1.451752463463201E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.531137878275217E-002 1.77721383324818
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.818990657431569E-002 1.58342862831436
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.846306466096962E-002 1.59086164135608
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.926050773561
Vee = 149.280765372301
Vecp = 0.000000000000000E+000
T = 154.086352921523
State 2
---------
Vnn = 99.4498196070447
Ven = -556.532394866425
Vee = 149.045326940793
Vecp = 0.000000000000000E+000
T = 153.993446824677
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0788 -154.25156302
-0.0818 -154.30505978
-0.0904 -154.28814594
-0.1118 -154.23138849
-0.1529 -154.20187558
-0.1966 -154.19180883
-0.2449 -154.20876486
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0755 -153.68087382 0.57068920 15.52925006
-0.0786 -153.91481144 0.39024835 10.61920261
-0.0862 -154.16522710 0.12291884 3.34479336
-0.1081 -154.14385957 0.08752892 2.38178407
-0.1417 -154.13194222 0.06993336 1.90298449
-0.1879 -154.12604756 0.06576127 1.78945599
-0.3018 -154.09892895 0.10983592 2.98878866
=========== =================== =================== ===================
* Number of unique beta determinants 500515
* Number of unique alpha determinants 500515
.. >>>>> [ RES MEM : 4.843426 GB ] [ VIRT MEM : 11.900505 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3787.098432 s ] [ CPU TIME: 260228.684042 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5266517
* Number of threads for diagonalization 72
* Memory(Gb) 8.463196039199829
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1089681731 0.000075 0.269E-02 -154.0436587180 0.000080 0.325E-02
2 -154.1188629409 0.000002 0.543E-03 -154.0544788747 0.000002 0.555E-03
3 -154.1192770794 0.000001 0.693E-04 -154.0548885686 0.000000 0.101E-03
4 -154.1194489863 0.000001 0.223E-04 -154.0550935450 0.000000 0.450E-04
5 -154.1194993010 0.000000 0.220E-05 -154.0551882695 0.000000 0.605E-05
6 -154.1195040017 0.000000 0.296E-06 -154.0551984876 0.000000 0.805E-06
7 -154.1195047275 0.000000 0.384E-07 -154.0551998957 0.000000 0.839E-07
8 -154.1195048121 0.000000 0.506E-08 -154.0552000665 0.000000 0.906E-08
9 -154.1195048230 0.000000 0.819E-09 -154.0552000847 0.000000 0.103E-08
10 -154.1195048247 0.000000 0.142E-09 -154.0552000868 0.000000 0.158E-09
11 -154.1195048250 0.000000 0.263E-10 -154.0552000872 0.000000 0.472E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 10.607197 GB ] [ VIRT MEM : 18.379078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5795.087396 s ] [ CPU TIME: 397090.268825 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.270924 GB ] [ VIRT MEM : 12.335606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5795.646705 s ] [ CPU TIME: 397097.190138 s ] <<<<< ..
* Energy of state 1 -154.1195048250428
* S^2 of state 1 0.9150181641488030E-10
* Energy of state 2 -154.0552000872189
* S^2 of state 2 0.4168518575065225E-09
* Saved determinants 5266517
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9849801 1.015249
# Total weight 0.9849801 1.146528
.. >>>>> [ RES MEM : 4.706707 GB ] [ VIRT MEM : 11.155346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5885.772389 s ] [ CPU TIME: 398172.815244 s ] <<<<< ..
* Number of generators 4697697
.. >>>>> [ RES MEM : 4.706707 GB ] [ VIRT MEM : 11.155346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5885.783284 s ] [ CPU TIME: 398173.588617 s ] <<<<< ..
* Number of selectors 4697697
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1195048250428
* PT2 Energy denominator -154.0552000872189
.. >>>>> [ RES MEM : 6.481899 GB ] [ VIRT MEM : 12.923431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5890.046224 s ] [ CPU TIME: 398345.718081 s ] <<<<< ..
* Number of generators 4623122
.. >>>>> [ RES MEM : 6.481899 GB ] [ VIRT MEM : 12.923431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5890.056538 s ] [ CPU TIME: 398345.728310 s ] <<<<< ..
* Number of selectors 4623122
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5403281
* Number of fragmented tasks 21868
* Number of threads for PT2 72
* Memory (Gb) 10.52001832775772
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1831074674 0.157E-02 0.3534553780 0.0123890908 408.8409
4 -154.1839210201 0.137E-02 0.3573774972 0.0125617435 448.5681
5 -154.1843219821 0.112E-02 0.3605930973 0.0125975499 512.4017
6 -154.1844873475 0.923E-03 0.3608898329 0.0126654159 545.0262
7 -154.1842596617 0.808E-03 0.3593381832 0.0126327856 622.0981
8 -154.1844744836 0.772E-03 0.3613398455 0.0126493237 683.6521
9 -154.1844334177 0.679E-03 0.3618450165 0.0126219038 727.8821
10 -154.1844758055 0.607E-03 0.3620573650 0.0126307529 766.3322
11 -154.1845891477 0.543E-03 0.3629595268 0.0126486235 799.3213
12 -154.1845746993 0.495E-03 0.3630980266 0.0126427922 873.6521
14 -154.1841471493 0.520E-03 0.3599213821 0.0125812789 925.8401
15 -154.1840137990 0.503E-03 0.3589255276 0.0125671658 968.6353
17 -154.1839790245 0.434E-03 0.3591421673 0.0125472652 976.0831
18 -154.1842369370 0.486E-03 0.3605503441 0.0125933150 1043.1091
19 -154.1841342054 0.471E-03 0.3601571540 0.0125680662 1083.1021
20 -154.1841170939 0.446E-03 0.3602225345 0.0125589367 1127.9431
22 -154.1843290409 0.419E-03 0.3618191441 0.0125803412 1180.8781
23 -154.1844058507 0.408E-03 0.3624651837 0.0125880188 1186.0756
24 -154.1842591083 0.417E-03 0.3613896275 0.0125687725 1237.9193
27 -154.1842555353 0.405E-03 0.3610913432 0.0125779029 1332.2141
29 -154.1845224072 0.421E-03 0.3627368735 0.0126219440 1420.2147
30 -154.1846495917 0.426E-03 0.3636201500 0.0126413067 1439.9245
31 -154.1845545069 0.423E-03 0.3628312835 0.0126320315 1448.6101
32 -154.1845995076 0.412E-03 0.3629080566 0.0126464805 1487.1580
33 -154.1845162121 0.408E-03 0.3623953703 0.0126324968 1531.7047
34 -154.1845482790 0.390E-03 0.3626636884 0.0126375207 1591.6911
37 -154.1844494418 0.380E-03 0.3616620481 0.0126298155 1601.9354
38 -154.1844762587 0.371E-03 0.3618245256 0.0126344081 1613.7821
39 -154.1845525400 0.369E-03 0.3622789836 0.0126459730 1625.7041
40 -154.1845930122 0.362E-03 0.3627597758 0.0126466048 1639.1501
41 -154.1844431612 0.383E-03 0.3618503383 0.0126217469 1699.3441
42 -154.1844580326 0.374E-03 0.3620447831 0.0126207862 1785.7895
43 -154.1844075434 0.368E-03 0.3618261243 0.0126110768 1801.2381
45 -154.1843780532 0.353E-03 0.3616135792 0.0126064257 1840.4232
47 -154.1842669860 0.348E-03 0.3608431237 0.0125911877 1887.4776
48 -154.1842637387 0.341E-03 0.3607292235 0.0125935762 1909.1401
50 -154.1843055340 0.329E-03 0.3611188581 0.0125967477 1938.2631
51 -154.1843045873 0.322E-03 0.3612146422 0.0125943451 1993.8040
53 -154.1842937722 0.304E-03 0.3610411722 0.0125960314 2005.1890
55 -154.1843237078 0.295E-03 0.3611376238 0.0126036378 2018.7711
56 -154.1843361722 0.290E-03 0.3611812574 0.0126068219 2053.5343
60 -154.1842625101 0.289E-03 0.3606880751 0.0125962854 2062.3531
61 -154.1842764950 0.284E-03 0.3608189305 0.0125980234 2147.6793
65 -154.1842110249 0.273E-03 0.3603819379 0.0125882372 2160.3931
67 -154.1842937743 0.271E-03 0.3611098012 0.0125974924 2166.8054
68 -154.1843646002 0.267E-03 0.3614918181 0.0126125024 2219.2521
71 -154.1844213332 0.266E-03 0.3619239319 0.0126201980 2250.7721
74 -154.1845295969 0.265E-03 0.3625483429 0.0126406113 2341.4671
77 -154.1844782151 0.263E-03 0.3622964250 0.0126309024 2358.7427
78 -154.1844287789 0.264E-03 0.3619441391 0.0126232005 2393.6691
80 -154.1844424704 0.261E-03 0.3620257440 0.0126245309 2427.9931
83 -154.1844378980 0.253E-03 0.3620472006 0.0126221930 2448.9288
86 -154.1845014785 0.247E-03 0.3624300137 0.0126331320 2474.7006
87 -154.1844995529 0.245E-03 0.3623858816 0.0126337780 2476.2353
89 -154.1845057249 0.240E-03 0.3625300587 0.0126318764 2504.5281
91 -154.1845037159 0.235E-03 0.3624529386 0.0126329752 2545.6711
92 -154.1844897774 0.233E-03 0.3624157578 0.0126292719 2559.6517
93 -154.1844815336 0.230E-03 0.3623617279 0.0126279985 2563.2931
94 -154.1844611319 0.229E-03 0.3622401676 0.0126249217 2566.7562
96 -154.1844348196 0.219E-03 0.3621987096 0.0126157731 2606.8237
103 -154.1843708519 0.211E-03 0.3617474923 0.0126057554 2666.2175
104 -154.1843556770 0.210E-03 0.3616230744 0.0126041518 2696.7521
105 -154.1843490784 0.206E-03 0.3615160925 0.0126052224 2700.9342
107 -154.1844006155 0.206E-03 0.3619282112 0.0126119167 2708.2969
110 -154.1844023649 0.201E-03 0.3619136553 0.0126125253 2736.7191
111 -154.1844055132 0.200E-03 0.3619074180 0.0126135533 2764.8671
113 -154.1844041748 0.196E-03 0.3619024859 0.0126137578 2808.6897
115 -154.1844446724 0.188E-03 0.3620938220 0.0126234016 2831.1011
120 -154.1845410116 0.185E-03 0.3627940459 0.0126368608 2898.4402
123 -154.1845311590 0.182E-03 0.3627140764 0.0126354436 2902.6841
124 -154.1845410566 0.180E-03 0.3628017052 0.0126358431 2922.0153
125 -154.1845435281 0.179E-03 0.3628056786 0.0126366389 2936.3261
126 -154.1845169206 0.180E-03 0.3626705586 0.0126313575 2975.5797
131 -154.1844830476 0.168E-03 0.3625303466 0.0126248200 2989.3551
134 -154.1845328448 0.168E-03 0.3628535978 0.0126324802 3045.3220
137 -154.1845189391 0.165E-03 0.3628590790 0.0126275233 3056.9831
138 -154.1845104326 0.158E-03 0.3627071303 0.0126288965 3092.2867
144 -154.1845119658 0.158E-03 0.3627362056 0.0126285106 3113.9277
145 -154.1844979367 0.158E-03 0.3626539244 0.0126261475 3158.7322
148 -154.1845317999 0.157E-03 0.3629057034 0.0126302876 3169.4748
149 -154.1845672584 0.160E-03 0.3631379418 0.0126349199 3182.6681
152 -154.1845535182 0.157E-03 0.3630557497 0.0126321113 3191.8516
153 -154.1845538689 0.156E-03 0.3630343843 0.0126328093 3257.0841
160 -154.1845877417 0.151E-03 0.3633867524 0.0126348016 3298.0160
163 -154.1845769629 0.148E-03 0.3632546354 0.0126349764 3305.7811
165 -154.1845827133 0.147E-03 0.3632979824 0.0126358770 3373.0301
170 -154.1846268858 0.144E-03 0.3636726813 0.0126391333 3387.6721
171 -154.1846262288 0.143E-03 0.3636323644 0.0126398851 3392.9465
172 -154.1846199868 0.142E-03 0.3635920128 0.0126389929 3425.7795
177 -154.1845962340 0.139E-03 0.3633925933 0.0126362203 3439.8733
180 -154.1846135087 0.138E-03 0.3634465496 0.0126401059 3446.8344
182 -154.1846117404 0.136E-03 0.3634216348 0.0126399945 3505.6391
186 -154.1845766869 0.130E-03 0.3632024846 0.0126337134 3515.7006
187 -154.1845799846 0.129E-03 0.3632166584 0.0126344296 3530.5588
188 -154.1845790915 0.129E-03 0.3631931299 0.0126347999 3553.8252
203 -154.1845983750 0.126E-03 0.3632898687 0.0126375156 3562.7032
205 -154.1845963763 0.125E-03 0.3632763301 0.0126372728 3565.4548
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 8.088993 GB ] [ VIRT MEM : 15.217518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9476.566729 s ] [ CPU TIME: 651667.938700 s ] <<<<< ..
* Number of generators 4621720
.. >>>>> [ RES MEM : 8.088993 GB ] [ VIRT MEM : 15.217518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9476.576867 s ] [ CPU TIME: 651667.948758 s ] <<<<< ..
* Number of selectors 4621720
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5315045
* Number of fragmented tasks 21140
* Number of threads for PT2 72
* Memory (Gb) 10.51994902044535
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1269759449 0.135E-02 0.3897041138 0.0143798892 405.9866
4 -154.1261202793 0.131E-02 0.3830506302 0.0142847257 470.3072
5 -154.1266733451 0.112E-02 0.3853079215 0.0144231159 549.5695
6 -154.1267767054 0.902E-03 0.3876695580 0.0143771194 595.5655
7 -154.1264253697 0.840E-03 0.3854299743 0.0143283045 655.9554
8 -154.1261320728 0.813E-03 0.3832846937 0.0142964731 692.7758
9 -154.1258537703 0.770E-03 0.3816848510 0.0142487687 771.6402
10 -154.1258678477 0.667E-03 0.3820544250 0.0142469975 782.2805
11 -154.1258494116 0.602E-03 0.3815754863 0.0142555438 872.4263
12 -154.1256605708 0.581E-03 0.3809426234 0.0142053109 887.7555
14 -154.1256165389 0.507E-03 0.3816181079 0.0141720198 985.1115
15 -154.1257041584 0.480E-03 0.3823578747 0.0141816780 991.0185
18 -154.1253795275 0.433E-03 0.3805128979 0.0141231150 1021.1075
19 -154.1252898189 0.419E-03 0.3797529542 0.0141163601 1115.4945
20 -154.1253238695 0.373E-03 0.3801611914 0.0141148667 1143.2281
22 -154.1254196782 0.346E-03 0.3799930185 0.0141490921 1166.9593
23 -154.1255634160 0.352E-03 0.3808920683 0.0141783255 1230.9330
24 -154.1255536304 0.337E-03 0.3805994067 0.0141832685 1232.3600
25 -154.1256493935 0.337E-03 0.3810681746 0.0142008688 1257.9328
26 -154.1257003965 0.328E-03 0.3812411080 0.0142137451 1268.6030
27 -154.1257203234 0.316E-03 0.3811776452 0.0142259056 1290.3802
28 -154.1257592649 0.307E-03 0.3812757902 0.0142339537 1372.3587
29 -154.1258334175 0.305E-03 0.3817705624 0.0142433623 1396.7415
30 -154.1258604385 0.300E-03 0.3821513070 0.0142449128 1439.5693
31 -154.1258535283 0.290E-03 0.3820784509 0.0142451177 1468.6365
32 -154.1259378009 0.293E-03 0.3827224800 0.0142563132 1476.6164
33 -154.1259738487 0.287E-03 0.3829558361 0.0142612184 1539.0265
34 -154.1259912451 0.279E-03 0.3830993140 0.0142623866 1559.2352
35 -154.1259677888 0.271E-03 0.3830496134 0.0142541311 1599.8925
36 -154.1260416071 0.276E-03 0.3833321931 0.0142699367 1615.1146
37 -154.1260175182 0.269E-03 0.3832116676 0.0142630533 1676.4939
41 -154.1258810710 0.268E-03 0.3826823135 0.0142296186 1693.4965
42 -154.1259089475 0.263E-03 0.3828328519 0.0142347758 1745.6555
43 -154.1259643043 0.263E-03 0.3832645387 0.0142415865 1797.3833
44 -154.1259836592 0.257E-03 0.3833943233 0.0142439473 1804.6166
47 -154.1258950619 0.241E-03 0.3829595707 0.0142256445 1892.0225
50 -154.1257846873 0.233E-03 0.3825327445 0.0142024066 1903.3509
51 -154.1258475084 0.237E-03 0.3830011061 0.0142101666 1936.1905
54 -154.1257886492 0.233E-03 0.3827319027 0.0141946734 1981.7615
55 -154.1258308229 0.233E-03 0.3829561887 0.0142024672 2002.4275
56 -154.1258610357 0.230E-03 0.3831157372 0.0142066622 2019.5656
58 -154.1258815010 0.223E-03 0.3831285866 0.0142141229 2024.2121
61 -154.1259483539 0.220E-03 0.3836989452 0.0142207319 2025.2722
62 -154.1259295322 0.217E-03 0.3835648733 0.0142177477 2027.7995
63 -154.1259672659 0.217E-03 0.3837885926 0.0142246935 2066.5305
64 -154.1260450608 0.227E-03 0.3842526798 0.0142378828 2105.7975
68 -154.1261674197 0.230E-03 0.3850168792 0.0142571186 2142.1675
69 -154.1261004798 0.236E-03 0.3845705216 0.0142461009 2144.4375
70 -154.1261673852 0.233E-03 0.3849035058 0.0142602184 2158.0435
73 -154.1261538083 0.224E-03 0.3847309770 0.0142608849 2204.9089
74 -154.1261161910 0.224E-03 0.3844561711 0.0142552404 2250.5136
76 -154.1261871127 0.213E-03 0.3847883716 0.0142703391 2284.4825
78 -154.1262348958 0.214E-03 0.3851242531 0.0142780254 2300.9797
80 -154.1262101315 0.210E-03 0.3848512706 0.0142778276 2370.4164
84 -154.1261725102 0.203E-03 0.3847254124 0.0142676337 2375.5433
86 -154.1261892104 0.203E-03 0.3847185995 0.0142742792 2383.0392
87 -154.1261778862 0.201E-03 0.3846738837 0.0142715949 2478.1790
97 -154.1261185065 0.194E-03 0.3843325812 0.0142611240 2529.9011
100 -154.1261337279 0.189E-03 0.3844846312 0.0142618522 2551.8990
104 -154.1261349780 0.185E-03 0.3845672871 0.0142610745 2572.6316
105 -154.1261151649 0.184E-03 0.3844498237 0.0142573574 2590.8468
107 -154.1261231949 0.185E-03 0.3844933309 0.0142585238 2609.4765
110 -154.1261095863 0.184E-03 0.3843421105 0.0142582831 2641.6265
113 -154.1260940987 0.181E-03 0.3842110174 0.0142567995 2671.2632
118 -154.1261026490 0.173E-03 0.3842866937 0.0142572520 2739.3185
120 -154.1260752639 0.172E-03 0.3841579336 0.0142513305 2743.7235
123 -154.1260812349 0.169E-03 0.3841829467 0.0142525664 2776.6697
124 -154.1261021376 0.168E-03 0.3843785602 0.0142547879 2783.6215
125 -154.1261071798 0.167E-03 0.3844488806 0.0142543382 2840.7760
134 -154.1261620321 0.173E-03 0.3846905840 0.0142659076 2854.0944
135 -154.1261759822 0.172E-03 0.3847626108 0.0142687000 2857.4295
136 -154.1261744017 0.171E-03 0.3846997586 0.0142702044 2902.7257
137 -154.1261688874 0.170E-03 0.3846859681 0.0142689095 2921.1695
140 -154.1261320877 0.167E-03 0.3844855979 0.0142617259 2958.4822
141 -154.1261173364 0.167E-03 0.3843728125 0.0142596158 2969.1543
147 -154.1260844341 0.164E-03 0.3841715463 0.0142537792 2986.6790
148 -154.1261032960 0.164E-03 0.3843201455 0.0142562612 3003.8506
149 -154.1260888720 0.163E-03 0.3842798068 0.0142524987 3035.9429
151 -154.1260714855 0.161E-03 0.3841731480 0.0142497844 3093.7002
156 -154.1260201704 0.157E-03 0.3835722254 0.0142509008 3099.7493
157 -154.1260272866 0.156E-03 0.3835727969 0.0142535838 3111.2776
159 -154.1260207334 0.155E-03 0.3834894491 0.0142534480 3144.6897
161 -154.1260298219 0.153E-03 0.3835470968 0.0142550377 3148.5736
163 -154.1260438964 0.152E-03 0.3836500837 0.0142566717 3151.0115
167 -154.1260484901 0.148E-03 0.3836681557 0.0142583723 3163.1345
168 -154.1260427017 0.147E-03 0.3836305360 0.0142574511 3227.9282
169 -154.1260248147 0.148E-03 0.3835401079 0.0142538043 3235.2981
170 -154.1260140605 0.147E-03 0.3834569485 0.0142526570 3242.2063
181 -154.1260373123 0.139E-03 0.3835750301 0.0142578629 3249.9696
182 -154.1260546282 0.140E-03 0.3836960614 0.0142601383 3279.7807
187 -154.1260757745 0.138E-03 0.3838738461 0.0142621877 3282.7645
188 -154.1260635126 0.138E-03 0.3837854079 0.0142606003 3294.7560
========== ================= =========== =============== =============== =================
n_d = 7447979
Using pt2-matching weight in selection
# PT2 weight 0.9849801 1.015249
# Total weight 0.9849801 1.146528
.. >>>>> [ RES MEM : 6.643482 GB ] [ VIRT MEM : 13.163361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12795.546295 s ] [ CPU TIME: 885356.305970 s ] <<<<< ..
* Number of generators 4697697
.. >>>>> [ RES MEM : 6.643482 GB ] [ VIRT MEM : 13.163361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12795.556259 s ] [ CPU TIME: 885356.315854 s ] <<<<< ..
* Number of selectors 4697697
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7697198 1.299174
# Total weight 0.7697198 1.467166
* Correlation ratio 0.8899851140802107
Summary at N_det = 5266517
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.11950483 -154.05520009
# Excit. (au) 0.00000000 0.06430474
# Excit. (eV) 0.00000000 1.74982173
# PT2 -0.06510640 0.00012554 -0.07083342 0.00013470
# rPT2 -0.06429369 0.00012398 -0.06983776 0.00013280
#
# E+PT2 -154.18461123 0.00012554 -154.12603351 0.00013470
# E+rPT2 -154.18379851 0.00012398 -154.12503785 0.00013280
# Excit. (au) 0.00000000 0.00017754 0.05857772 0.00018413
# Excit. (eV) 0.00000000 0.00483122 1.59398155 0.00501048
# ============ ============================= =============================
N_det = 5266517
N_states = 2
N_sop = 255467
* State 1
< S^2 > = 9.150181641488030E-011
E = -154.119504825043
Variance = 0.363337228576975
PT norm = 0.112430431572809
PT2 = -6.510640058869871E-002
rPT2 = -6.429368965034031E-002
E+PT2 = -154.184611225631 +/- 1.255424400306712E-004
E+rPT2 = -154.183798514693 +/- 1.239753173926730E-004
* State 2
< S^2 > = 4.168518575065225E-010
E = -154.055200087219
Variance = 0.383571585238262
PT norm = 0.119401619972596
PT2 = -7.083341909510660E-002
rPT2 = -6.983775983245886E-002
E+PT2 = -154.126033506314 +/- 1.346980481879209E-004
E+rPT2 = -154.125037847051 +/- 1.328046854072989E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.430473782387480E-002 1.74982172684078
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.857771931746691E-002 1.59398155469080
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.876066764173515E-002 1.59895983410733
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.032225617111
Vee = 149.334629112936
Vecp = 0.000000000000000E+000
T = 154.128272072088
State 2
---------
Vnn = 99.4498196070447
Ven = -556.697277427443
Vee = 149.142647203263
Vecp = 0.000000000000000E+000
T = 154.049610529916
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0717 -154.20913985
-0.0788 -154.22812955
-0.0818 -154.25829127
-0.0904 -154.26481827
-0.1118 -154.23439017
-0.1529 -154.20766188
-0.1966 -154.19692337
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0786 -154.14609214 0.06304771 1.71561624
-0.0755 -154.16942156 0.05870800 1.59752655
-0.0786 -154.21813225 0.04015902 1.09278303
-0.0862 -154.21184750 0.05297077 1.44140870
-0.1081 -154.16102660 0.07336357 1.99632511
-0.1417 -154.14135253 0.06630935 1.80437004
-0.1879 -154.13257135 0.06435202 1.75110829
=========== =================== =================== ===================
* Number of unique beta determinants 1067334
* Number of unique alpha determinants 1067334
.. >>>>> [ RES MEM : 8.652790 GB ] [ VIRT MEM : 16.851669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13698.486583 s ] [ CPU TIME: 947946.577459 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 12703563
* Number of threads for diagonalization 72
* Memory(Gb) 20.00070263072848
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1193555791 0.000068 0.133E-02 -154.0550775906 0.000051 0.150E-02
2 -154.1248782474 0.000001 0.137E-03 -154.0611320090 0.000001 0.196E-03
3 -154.1249865905 0.000000 0.110E-04 -154.0612630701 0.000000 0.158E-04
4 -154.1250080949 0.000000 0.110E-05 -154.0612883254 0.000000 0.159E-05
5 -154.1250109021 0.000000 0.202E-06 -154.0612916609 0.000000 0.417E-06
6 -154.1250112735 0.000000 0.180E-07 -154.0612924375 0.000000 0.720E-07
7 -154.1250113161 0.000000 0.258E-08 -154.0612926301 0.000000 0.148E-07
8 -154.1250113216 0.000000 0.708E-09 -154.0612926584 0.000000 0.161E-08
9 -154.1250113228 0.000000 0.189E-09 -154.0612926622 0.000000 0.273E-09
10 -154.1250113232 0.000000 0.366E-10 -154.0612926628 0.000000 0.761E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 22.090366 GB ] [ VIRT MEM : 32.565598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22676.740571 s ] [ CPU TIME: 1568370.003287 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.786137 GB ] [ VIRT MEM : 17.988434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22677.946561 s ] [ CPU TIME: 1568377.681390 s ] <<<<< ..
* Energy of state 1 -154.1250113232339
* S^2 of state 1 0.2473919786560106E-09
* Energy of state 2 -154.0612926627861
* S^2 of state 2 0.7629720872867032E-09
* Saved determinants 12703563
Using pt2-matching weight in selection
# PT2 weight 0.7697198 1.299174
# Total weight 0.7697198 1.471542
.. >>>>> [ RES MEM : 8.535664 GB ] [ VIRT MEM : 14.780361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22895.129060 s ] [ CPU TIME: 1570843.444086 s ] <<<<< ..
* Number of generators 12072738
.. >>>>> [ RES MEM : 8.535664 GB ] [ VIRT MEM : 14.780361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22895.155481 s ] [ CPU TIME: 1570845.342195 s ] <<<<< ..
* Number of selectors 12072738
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1250113232339
* PT2 Energy denominator -154.0612926627861
.. >>>>> [ RES MEM : 10.223133 GB ] [ VIRT MEM : 16.476181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22903.702673 s ] [ CPU TIME: 1571243.745664 s ] <<<<< ..
* Number of generators 11951214
.. >>>>> [ RES MEM : 10.223133 GB ] [ VIRT MEM : 16.476181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22903.727646 s ] [ CPU TIME: 1571243.770505 s ] <<<<< ..
* Number of selectors 11951214
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 12742793
* Number of fragmented tasks 22543
* Number of threads for PT2 72
* Memory (Gb) 9.772444433644415
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1855711863 0.860E-03 0.3410387288 0.0116317164 773.1308
4 -154.1849630027 0.888E-03 0.3379250230 0.0115019284 920.4188
5 -154.1854229036 0.832E-03 0.3407119887 0.0115724292 1053.3703
6 -154.1851067560 0.748E-03 0.3379765310 0.0115441160 1195.7295
7 -154.1853730970 0.713E-03 0.3395043050 0.0115831657 1286.0390
8 -154.1856300973 0.669E-03 0.3415881712 0.0116186539 1397.4918
9 -154.1854916531 0.604E-03 0.3406759293 0.0115918036 1523.3528
10 -154.1852191301 0.607E-03 0.3389248576 0.0115452813 1547.1979
11 -154.1853211572 0.531E-03 0.3396675272 0.0115562118 1633.5548
12 -154.1854207454 0.494E-03 0.3402180142 0.0115760802 1750.2637
13 -154.1853234838 0.464E-03 0.3401649662 0.0115465773 1786.3608
14 -154.1854083349 0.447E-03 0.3404240053 0.0115675872 1903.7017
15 -154.1855222254 0.431E-03 0.3410396974 0.0115924452 1977.3813
17 -154.1855113577 0.382E-03 0.3412765846 0.0115803087 2031.7519
18 -154.1855365000 0.364E-03 0.3418570087 0.0115690003 2119.9999
19 -154.1856193724 0.354E-03 0.3421243436 0.0115905286 2247.8341
20 -154.1855450510 0.344E-03 0.3418005189 0.0115750449 2355.9840
22 -154.1855881524 0.393E-03 0.3426608904 0.0115644137 2405.2388
23 -154.1854589592 0.398E-03 0.3416599957 0.0115484664 2470.3260
24 -154.1855375024 0.389E-03 0.3418859104 0.0115683198 2557.5443
25 -154.1856294986 0.384E-03 0.3428104512 0.0115729132 2607.6838
27 -154.1856519902 0.355E-03 0.3429198432 0.0115810457 2737.8598
28 -154.1856245968 0.343E-03 0.3426683201 0.0115784593 2879.8962
29 -154.1855596638 0.337E-03 0.3421540322 0.0115717911 2918.7119
30 -154.1855648454 0.326E-03 0.3421362316 0.0115733533 3009.0078
31 -154.1855893497 0.316E-03 0.3422540887 0.0115803460 3088.5203
32 -154.1858348791 0.376E-03 0.3438004803 0.0116225253 3204.3828
33 -154.1858777588 0.367E-03 0.3441322499 0.0116279283 3219.1658
34 -154.1859307829 0.360E-03 0.3445833199 0.0116337207 3377.6483
36 -154.1860034661 0.349E-03 0.3451725410 0.0116393871 3395.4171
37 -154.1860181959 0.340E-03 0.3451391121 0.0116456187 3422.4133
38 -154.1858686873 0.363E-03 0.3441831349 0.0116212819 3458.9898
39 -154.1858691431 0.354E-03 0.3442086233 0.0116214773 3488.4248
40 -154.1858585419 0.345E-03 0.3439557114 0.0116247715 3605.8944
41 -154.1858223128 0.338E-03 0.3438607584 0.0116150617 3659.7434
42 -154.1857753161 0.333E-03 0.3437623559 0.0116011327 3782.2058
43 -154.1858667623 0.346E-03 0.3443491106 0.0116150365 3912.0103
46 -154.1859065641 0.327E-03 0.3443901970 0.0116273895 3945.4633
47 -154.1858801933 0.305E-03 0.3441354509 0.0116275593 4024.1239
48 -154.1858296091 0.303E-03 0.3437796951 0.0116197812 4043.8208
49 -154.1857815869 0.301E-03 0.3434776859 0.0116116312 4088.6572
50 -154.1857627079 0.295E-03 0.3433545730 0.0116087036 4181.0948
51 -154.1858454744 0.301E-03 0.3440081464 0.0116185293 4183.2003
52 -154.1858842452 0.298E-03 0.3442729042 0.0116241994 4229.2045
53 -154.1858784941 0.292E-03 0.3441945760 0.0116244111 4269.6369
54 -154.1858759981 0.284E-03 0.3440436745 0.0116285670 4345.1448
58 -154.1858990150 0.295E-03 0.3440957943 0.0116355148 4467.9481
60 -154.1859309018 0.291E-03 0.3443729363 0.0116388822 4472.1509
61 -154.1859248839 0.283E-03 0.3443562189 0.0116384789 4506.2739
62 -154.1859131414 0.278E-03 0.3443403388 0.0116350888 4587.9818
63 -154.1859680745 0.279E-03 0.3447399357 0.0116430636 4625.5172
64 -154.1860154643 0.279E-03 0.3449900248 0.0116514338 4642.8412
67 -154.1861005171 0.275E-03 0.3454442098 0.0116686319 4657.5878
68 -154.1861370550 0.273E-03 0.3458421598 0.0116705415 4683.5335
69 -154.1861241633 0.269E-03 0.3457866249 0.0116683146 4779.5748
71 -154.1860864125 0.258E-03 0.3456754460 0.0116581731 4820.3478
72 -154.1860240558 0.262E-03 0.3453103743 0.0116476366 4874.1134
74 -154.1860684972 0.259E-03 0.3455939052 0.0116549701 4950.9616
76 -154.1861658546 0.269E-03 0.3462017046 0.0116715892 5020.0192
78 -154.1861549986 0.268E-03 0.3461672574 0.0116697380 5063.7941
80 -154.1861662780 0.263E-03 0.3463542557 0.0116690090 5183.6058
82 -154.1861368936 0.250E-03 0.3461700526 0.0116644271 5207.1802
84 -154.1861105351 0.245E-03 0.3459963636 0.0116604247 5285.5026
86 -154.1860779521 0.240E-03 0.3459656489 0.0116501629 5318.4278
87 -154.1860660670 0.238E-03 0.3458651685 0.0116489305 5376.9265
88 -154.1860471816 0.236E-03 0.3457783536 0.0116452322 5387.1898
89 -154.1860431801 0.233E-03 0.3457877873 0.0116433897 5399.6501
90 -154.1860285947 0.231E-03 0.3457745995 0.0116390365 5426.1288
91 -154.1860227449 0.227E-03 0.3457200511 0.0116383609 5481.2450
92 -154.1860386928 0.225E-03 0.3458211672 0.0116416177 5521.1748
93 -154.1860195903 0.223E-03 0.3457208652 0.0116382389 5547.9509
95 -154.1860637416 0.221E-03 0.3460404889 0.0116444381 5560.5699
96 -154.1860499001 0.219E-03 0.3460054897 0.0116412700 5608.6098
97 -154.1860329131 0.217E-03 0.3459549726 0.0116367480 5672.9060
98 -154.1860299743 0.215E-03 0.3458917705 0.0116378950 5674.4889
101 -154.1860565807 0.216E-03 0.3460019773 0.0116432527 5691.3938
103 -154.1860410080 0.212E-03 0.3459730200 0.0116384997 5791.0959
104 -154.1860281727 0.211E-03 0.3458394095 0.0116380439 5824.2827
105 -154.1860181284 0.209E-03 0.3457579270 0.0116364560 5876.8599
107 -154.1860068051 0.208E-03 0.3457523694 0.0116329297 5914.3788
108 -154.1860523684 0.208E-03 0.3458656489 0.0116459124 5919.0429
111 -154.1860396696 0.204E-03 0.3457811949 0.0116431563 5943.3653
112 -154.1860327739 0.203E-03 0.3456860666 0.0116434742 6017.3308
114 -154.1860387871 0.199E-03 0.3457482078 0.0116438387 6094.5410
116 -154.1860856313 0.200E-03 0.3460501551 0.0116513601 6112.0492
119 -154.1860277012 0.195E-03 0.3458266191 0.0116373238 6169.3229
120 -154.1860350326 0.194E-03 0.3459013297 0.0116376058 6238.9064
122 -154.1860399134 0.191E-03 0.3459452966 0.0116381260 6291.1548
123 -154.1860161713 0.191E-03 0.3457979642 0.0116345438 6305.0030
124 -154.1860088465 0.190E-03 0.3457698627 0.0116326991 6336.7283
125 -154.1860145521 0.188E-03 0.3457663944 0.0116348954 6403.1422
126 -154.1859949944 0.188E-03 0.3456578463 0.0116310831 6489.5576
131 -154.1859865548 0.182E-03 0.3456266673 0.0116293105 6532.1075
134 -154.1859959417 0.178E-03 0.3457898762 0.0116278528 6568.5989
135 -154.1859909579 0.177E-03 0.3457937929 0.0116259072 6606.6578
137 -154.1859769910 0.175E-03 0.3456677616 0.0116249258 6688.8668
138 -154.1859810622 0.174E-03 0.3457224156 0.0116247721 6732.8028
143 -154.1859603705 0.170E-03 0.3455169675 0.0116235504 6780.7108
144 -154.1859451215 0.169E-03 0.3454249888 0.0116206703 6851.9717
147 -154.1859429951 0.167E-03 0.3454210509 0.0116200751 6856.5807
148 -154.1859324055 0.166E-03 0.3453286454 0.0116192290 6858.1104
149 -154.1859232372 0.166E-03 0.3452735061 0.0116175635 6899.1888
150 -154.1859331007 0.165E-03 0.3453188718 0.0116193563 6925.6668
152 -154.1859520117 0.165E-03 0.3453489182 0.0116245835 6991.7281
153 -154.1859534127 0.164E-03 0.3453985957 0.0116236964 7023.5451
154 -154.1859462595 0.163E-03 0.3453934701 0.0116221411 7057.9018
155 -154.1859598320 0.163E-03 0.3455242186 0.0116233706 7093.9737
157 -154.1859687575 0.161E-03 0.3456167893 0.0116242438 7108.8311
158 -154.1859602491 0.160E-03 0.3455647183 0.0116230004 7133.4618
159 -154.1859526385 0.159E-03 0.3454882971 0.0116224028 7163.6481
160 -154.1859488722 0.158E-03 0.3454767070 0.0116214393 7182.5295
161 -154.1859457823 0.153E-03 0.3454398310 0.0116218698 7198.1396
162 -154.1859501521 0.152E-03 0.3454780610 0.0116222745 7207.1511
163 -154.1859584269 0.152E-03 0.3454779259 0.0116250378 7298.6326
167 -154.1859545301 0.152E-03 0.3454701335 0.0116244848 7301.1898
168 -154.1859536281 0.151E-03 0.3454386248 0.0116250445 7314.4289
169 -154.1859492356 0.150E-03 0.3454011892 0.0116246097 7343.2685
170 -154.1859419793 0.150E-03 0.3453315731 0.0116240783 7396.9353
171 -154.1859343511 0.149E-03 0.3452673017 0.0116232946 7428.2458
172 -154.1859248755 0.148E-03 0.3451477951 0.0116234047 7457.5169
174 -154.1859155041 0.148E-03 0.3450294558 0.0116235712 7482.5389
175 -154.1859122164 0.147E-03 0.3449899575 0.0116234473 7504.8711
177 -154.1859025652 0.146E-03 0.3449033668 0.0116224676 7610.5217
182 -154.1859431940 0.143E-03 0.3453242395 0.0116244847 7614.5258
184 -154.1859517700 0.142E-03 0.3453918932 0.0116252552 7616.3361
185 -154.1859448123 0.141E-03 0.3453321245 0.0116245655 7654.0024
186 -154.1859623969 0.142E-03 0.3454345775 0.0116277336 7687.1525
188 -154.1859590194 0.140E-03 0.3454224017 0.0116269987 7708.4028
189 -154.1859546306 0.139E-03 0.3454222730 0.0116256589 7741.4861
190 -154.1859496926 0.139E-03 0.3453713042 0.0116252310 7749.7640
194 -154.1859362039 0.137E-03 0.3453027793 0.0116226575 7788.9069
195 -154.1859510858 0.137E-03 0.3454231420 0.0116244810 7793.4980
196 -154.1859595133 0.136E-03 0.3454588063 0.0116263913 7797.4673
197 -154.1859489101 0.136E-03 0.3454258824 0.0116237454 7834.7747
199 -154.1859472496 0.135E-03 0.3454011954 0.0116239541 7856.8014
201 -154.1859514681 0.133E-03 0.3454498770 0.0116240856 7860.5026
203 -154.1859413454 0.132E-03 0.3453074508 0.0116246767 7895.5474
205 -154.1859263971 0.131E-03 0.3452197986 0.0116220447 7904.5463
207 -154.1859252022 0.130E-03 0.3452112386 0.0116218975 7944.7734
210 -154.1859433907 0.129E-03 0.3453172392 0.0116252322 7950.2086
213 -154.1859476777 0.129E-03 0.3453406348 0.0116258267 7966.3885
214 -154.1859446667 0.128E-03 0.3453214754 0.0116253281 7993.9058
216 -154.1859630856 0.128E-03 0.3454025985 0.0116293147 8020.2631
217 -154.1859736677 0.128E-03 0.3454929478 0.0116303963 8041.3988
218 -154.1859667713 0.128E-03 0.3454538002 0.0116289612 8064.1858
220 -154.1859607347 0.127E-03 0.3453978249 0.0116284519 8095.9228
221 -154.1859572060 0.126E-03 0.3454081571 0.0116270463 8119.9268
224 -154.1859547867 0.125E-03 0.3454167815 0.0116260802 8130.2200
226 -154.1859635344 0.124E-03 0.3454711717 0.0116274637 8144.8058
227 -154.1859606239 0.124E-03 0.3454453800 0.0116272094 8168.4601
228 -154.1859564548 0.123E-03 0.3454602900 0.0116254193 8191.2148
229 -154.1859393664 0.123E-03 0.3453021993 0.0116238785 8213.0374
231 -154.1859273805 0.123E-03 0.3451814975 0.0116230680 8263.2179
234 -154.1859263264 0.121E-03 0.3452077275 0.0116218479 8285.5037
235 -154.1859165712 0.121E-03 0.3451231300 0.0116208279 8319.8569
244 -154.1859372615 0.118E-03 0.3453550403 0.0116213662 8334.9726
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 11.496704 GB ] [ VIRT MEM : 18.232433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31279.329183 s ] [ CPU TIME: 2159373.145052 s ] <<<<< ..
* Number of generators 11938082
.. >>>>> [ RES MEM : 11.496704 GB ] [ VIRT MEM : 18.232433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31279.354186 s ] [ CPU TIME: 2159373.169925 s ] <<<<< ..
* Number of selectors 11938082
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 12635732
* Number of fragmented tasks 21725
* Number of threads for PT2 72
* Memory (Gb) 9.771795258447527
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1279349933 0.203E-02 0.3645353656 0.0132316909 786.6099
4 -154.1275759377 0.142E-02 0.3633954349 0.0131464741 921.5468
5 -154.1276714057 0.885E-03 0.3643519196 0.0131493881 1067.9549
6 -154.1275711507 0.723E-03 0.3632304873 0.0131396176 1219.5448
7 -154.1272155663 0.710E-03 0.3632958289 0.0130182495 1296.6159
8 -154.1273289049 0.611E-03 0.3636036645 0.0130486017 1424.2987
9 -154.1273919907 0.560E-03 0.3641977463 0.0130526202 1584.9463
10 -154.1272738310 0.514E-03 0.3636524511 0.0130276453 1620.3099
11 -154.1271993167 0.470E-03 0.3624077942 0.0130358976 1647.4879
12 -154.1271039086 0.439E-03 0.3624113805 0.0129966848 1790.5559
13 -154.1271285427 0.396E-03 0.3628885456 0.0129914504 1834.5335
14 -154.1271110014 0.367E-03 0.3630133599 0.0129845063 1967.6158
15 -154.1269632493 0.375E-03 0.3616195402 0.0129738039 2030.1329
17 -154.1270905151 0.364E-03 0.3623693006 0.0129967368 2098.2788
18 -154.1270603264 0.344E-03 0.3618419190 0.0130012952 2192.4679
19 -154.1267893944 0.383E-03 0.3600407674 0.0129571771 2273.8109
20 -154.1269601307 0.402E-03 0.3608856478 0.0129923977 2411.3955
22 -154.1267649643 0.406E-03 0.3599910888 0.0129534036 2501.8038
23 -154.1267549125 0.388E-03 0.3599814881 0.0129488500 2525.8089
24 -154.1267401732 0.372E-03 0.3600768988 0.0129398485 2590.9699
25 -154.1268598180 0.377E-03 0.3609397982 0.0129583320 2635.9638
27 -154.1268172459 0.399E-03 0.3605945943 0.0129537846 2764.3419
28 -154.1268546493 0.386E-03 0.3605169753 0.0129674563 2869.8388
29 -154.1268471867 0.379E-03 0.3606503655 0.0129611073 2969.0890
30 -154.1267758116 0.373E-03 0.3602216197 0.0129474726 3044.1629
31 -154.1267143939 0.366E-03 0.3598425712 0.0129364357 3065.3407
32 -154.1266809270 0.355E-03 0.3596232221 0.0129298200 3174.7315
33 -154.1267382084 0.349E-03 0.3598255221 0.0129431852 3186.5785
34 -154.1266874098 0.343E-03 0.3592933290 0.0129417858 3303.3708
35 -154.1266644023 0.334E-03 0.3590486658 0.0129407145 3349.2709
36 -154.1267092305 0.327E-03 0.3593518969 0.0129485431 3367.7258
37 -154.1267807718 0.326E-03 0.3600361716 0.0129537538 3418.8716
38 -154.1267993056 0.308E-03 0.3602067869 0.0129558344 3424.3003
39 -154.1267680047 0.302E-03 0.3600227547 0.0129485848 3477.9995
40 -154.1267377968 0.296E-03 0.3599901655 0.0129382418 3513.1159
41 -154.1267220232 0.289E-03 0.3599276485 0.0129351786 3610.3994
42 -154.1266307595 0.297E-03 0.3591778922 0.0129264601 3734.0706
43 -154.1267086771 0.300E-03 0.3595959387 0.0129414764 3794.4469
45 -154.1265922902 0.297E-03 0.3591339773 0.0129136850 3903.6828
47 -154.1266370923 0.283E-03 0.3593396403 0.0129243285 3931.3422
48 -154.1266050892 0.279E-03 0.3591340985 0.0129184385 3972.3130
49 -154.1266592671 0.279E-03 0.3595458955 0.0129251487 4033.8419
50 -154.1266116009 0.277E-03 0.3591540554 0.0129198838 4040.4239
51 -154.1265564532 0.277E-03 0.3588798291 0.0129076299 4098.2061
52 -154.1264825557 0.271E-03 0.3583797528 0.0128979984 4104.5957
53 -154.1264215061 0.273E-03 0.3579658185 0.0128878084 4138.8042
54 -154.1264298309 0.268E-03 0.3580787109 0.0128871752 4219.5257
55 -154.1264444932 0.263E-03 0.3582141582 0.0128883511 4230.9484
56 -154.1264707143 0.260E-03 0.3584256272 0.0128917437 4260.1473
58 -154.1265518318 0.252E-03 0.3589384084 0.0129039714 4340.5009
60 -154.1265821332 0.244E-03 0.3590647371 0.0129115156 4356.4814
62 -154.1266340458 0.245E-03 0.3594282227 0.0129188026 4406.2519
63 -154.1266144426 0.242E-03 0.3592323363 0.0129178196 4467.5481
67 -154.1266154448 0.229E-03 0.3593933924 0.0129131558 4514.4915
68 -154.1266135156 0.226E-03 0.3594833282 0.0129099349 4571.5358
69 -154.1266444226 0.224E-03 0.3596620353 0.0129164531 4579.5950
71 -154.1266870919 0.224E-03 0.3599290011 0.0129231983 4659.9076
73 -154.1267633822 0.219E-03 0.3605839556 0.0129292594 4689.1594
74 -154.1267117716 0.222E-03 0.3602501521 0.0129201188 4737.9442
76 -154.1266332319 0.227E-03 0.3598302899 0.0129050012 4800.9428
77 -154.1266498889 0.224E-03 0.3598908117 0.0129089395 4863.8334
78 -154.1266803786 0.223E-03 0.3600606661 0.0129153030 4892.9895
80 -154.1266641332 0.220E-03 0.3601263272 0.0129078228 4963.2368
84 -154.1266553687 0.210E-03 0.3600819065 0.0129068763 5002.5049
85 -154.1266593192 0.207E-03 0.3601946443 0.0129054262 5009.0454
86 -154.1266750753 0.205E-03 0.3602904229 0.0129084332 5086.1408
87 -154.1266894304 0.204E-03 0.3604389441 0.0129092006 5139.5447
90 -154.1266926370 0.198E-03 0.3605199477 0.0129075742 5172.1953
91 -154.1266784950 0.197E-03 0.3604251497 0.0129051958 5241.8229
93 -154.1266925900 0.198E-03 0.3605687339 0.0129048740 5270.2660
95 -154.1267005119 0.199E-03 0.3607328055 0.0129029388 5298.9079
96 -154.1267058859 0.197E-03 0.3607451425 0.0129043092 5350.3002
97 -154.1266811499 0.196E-03 0.3605703379 0.0129011181 5361.9402
100 -154.1266947016 0.191E-03 0.3606430215 0.0129040374 5401.9930
103 -154.1267801258 0.184E-03 0.3611349469 0.0129200403 5472.5131
104 -154.1267917977 0.183E-03 0.3611952744 0.0129224184 5529.8527
105 -154.1268098358 0.182E-03 0.3612819020 0.0129263452 5549.8076
107 -154.1268322885 0.180E-03 0.3614121965 0.0129299228 5567.6826
109 -154.1268379827 0.177E-03 0.3615779710 0.0129272966 5585.0991
110 -154.1268421623 0.176E-03 0.3615453682 0.0129296692 5609.9594
111 -154.1268443348 0.174E-03 0.3615612827 0.0129297489 5679.8060
113 -154.1268585407 0.171E-03 0.3616069790 0.0129332243 5699.1308
114 -154.1268396672 0.171E-03 0.3614464351 0.0129311709 5737.8755
116 -154.1268447170 0.168E-03 0.3615764416 0.0129288680 5751.5809
118 -154.1268340932 0.166E-03 0.3615583679 0.0129253107 5777.8019
119 -154.1268830381 0.163E-03 0.3617915652 0.0129355284 5810.7480
120 -154.1268701107 0.163E-03 0.3616686261 0.0129343341 5903.4762
123 -154.1268922458 0.159E-03 0.3619544808 0.0129342481 5925.4955
124 -154.1268911261 0.158E-03 0.3619718015 0.0129333595 5987.7087
126 -154.1269311010 0.161E-03 0.3621572222 0.0129418135 6047.8669
128 -154.1269217679 0.159E-03 0.3620652550 0.0129411660 6076.7079
129 -154.1269145553 0.158E-03 0.3620375112 0.0129391784 6104.4549
131 -154.1268881572 0.152E-03 0.3619330793 0.0129332937 6126.6665
133 -154.1268838516 0.150E-03 0.3618290148 0.0129344978 6175.9759
135 -154.1268863489 0.148E-03 0.3617562838 0.0129377738 6177.6999
136 -154.1268911378 0.147E-03 0.3617787531 0.0129386574 6195.5448
137 -154.1268771123 0.147E-03 0.3616630060 0.0129374282 6214.2233
138 -154.1268773577 0.146E-03 0.3616387220 0.0129379958 6269.2903
139 -154.1268579442 0.146E-03 0.3615274022 0.0129344744 6310.6092
141 -154.1268746270 0.143E-03 0.3615860515 0.0129395807 6334.7241
142 -154.1268748584 0.142E-03 0.3616299592 0.0129382120 6364.8530
143 -154.1268615740 0.141E-03 0.3616149097 0.0129341931 6367.1857
146 -154.1268229710 0.142E-03 0.3613542121 0.0129276669 6404.5000
147 -154.1268343158 0.141E-03 0.3614250970 0.0129292385 6416.8689
148 -154.1268121593 0.142E-03 0.3612765037 0.0129257193 6468.1325
149 -154.1268092017 0.141E-03 0.3612764675 0.0129243614 6502.1942
151 -154.1267857836 0.139E-03 0.3611276187 0.0129212483 6510.2941
152 -154.1267666588 0.139E-03 0.3609774366 0.0129189600 6569.1336
154 -154.1267865288 0.140E-03 0.3611039593 0.0129222428 6585.9561
155 -154.1267731896 0.139E-03 0.3610412415 0.0129194107 6631.6759
157 -154.1267500569 0.139E-03 0.3609167525 0.0129150161 6709.1876
158 -154.1267550093 0.138E-03 0.3609306614 0.0129164514 6715.0579
160 -154.1267902291 0.138E-03 0.3612277224 0.0129210687 6727.2488
162 -154.1267815839 0.138E-03 0.3611409070 0.0129207578 6772.0980
167 -154.1267910422 0.136E-03 0.3612128502 0.0129227018 6813.6998
168 -154.1267783174 0.136E-03 0.3611272794 0.0129207107 6831.3236
169 -154.1267686109 0.135E-03 0.3610633039 0.0129195491 6858.3609
170 -154.1267820815 0.135E-03 0.3611306919 0.0129221696 6863.5027
171 -154.1267774004 0.134E-03 0.3610809261 0.0129219068 6876.5663
172 -154.1267707666 0.134E-03 0.3610263208 0.0129215589 6896.5423
173 -154.1267683990 0.133E-03 0.3610147443 0.0129210401 6912.9780
174 -154.1267672905 0.132E-03 0.3610229153 0.0129205109 6946.5620
175 -154.1267835042 0.133E-03 0.3611550066 0.0129222840 6952.7415
176 -154.1267963148 0.133E-03 0.3612295785 0.0129244604 6967.7328
179 -154.1267865321 0.131E-03 0.3611641301 0.0129226968 6992.1142
180 -154.1267919000 0.130E-03 0.3612193455 0.0129228966 7026.1428
182 -154.1267801526 0.129E-03 0.3610999537 0.0129223514 7029.1624
185 -154.1267536266 0.127E-03 0.3608271047 0.0129210949 7050.9283
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 0.7697198 1.299174
# Total weight 0.7697198 1.471542
.. >>>>> [ RES MEM : 11.500618 GB ] [ VIRT MEM : 17.910423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38371.783244 s ] [ CPU TIME: 2657485.104910 s ] <<<<< ..
* Number of generators 12072738
.. >>>>> [ RES MEM : 11.500618 GB ] [ VIRT MEM : 17.910423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38371.808454 s ] [ CPU TIME: 2657485.130002 s ] <<<<< ..
* Number of selectors 12072738
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.6135458 1.629870
# Total weight 0.6135458 1.846113
Summary at N_det = 12703563
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12501132 -154.06129266
# Excit. (au) 0.00000000 0.06371866
# Excit. (eV) 0.00000000 1.73387374
# PT2 -0.06092594 0.00011795 -0.06546096 0.00012669
# rPT2 -0.06022603 0.00011660 -0.06462593 0.00012507
#
# E+PT2 -154.18593726 0.00011795 -154.12675363 0.00012669
# E+rPT2 -154.18523735 0.00011660 -154.12591859 0.00012507
# Excit. (au) 0.00000000 0.00016681 0.05918363 0.00017310
# Excit. (eV) 0.00000000 0.00453923 1.61046937 0.00471024
# ============ ============================= =============================
N_det = 12703563
N_states = 2
N_sop = 499056
* State 1
< S^2 > = 2.473919786560106E-010
E = -154.125011323234
Variance = 0.345355040271291
PT norm = 0.107802440601253
PT2 = -6.092593830872700E-002
rPT2 = -6.022602956441184E-002
E+PT2 = -154.185937261543 +/- 1.179549611106318E-004
E+rPT2 = -154.185237352798 +/- 1.165999108478300E-004
* State 2
< S^2 > = 7.629720872867032E-010
E = -154.061292662786
Variance = 0.360827104701959
PT norm = 0.113670994047762
PT2 = -6.546096376507925E-002
rPT2 = -6.462592604247211E-002
E+PT2 = -154.126753626551 +/- 1.266868361064667E-004
E+rPT2 = -154.125918588829 +/- 1.250707846305628E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.371866044781882E-002 1.73387374289842
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.918363499146657E-002 1.61046936642719
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.931876396974189E-002 1.61414641465278
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.055372799585
Vee = 149.335038888657
Vecp = 0.000000000000000E+000
T = 154.145502980649
State 2
---------
Vnn = 99.4498196070447
Ven = -556.714470898733
Vee = 149.137794054139
Vecp = 0.000000000000000E+000
T = 154.065564574763
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0643 -154.20654088
-0.0717 -154.20826642
-0.0788 -154.22177740
-0.0818 -154.24418644
-0.0904 -154.25280947
-0.1118 -154.23387024
-0.1529 -154.21080372
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0698 -154.13683965 0.06970123 1.89666782
-0.0786 -154.14271631 0.06555011 1.78371004
-0.0755 -154.17686034 0.04491706 1.22225584
-0.0786 -154.20411687 0.04006957 1.09034892
-0.0862 -154.20495885 0.04785061 1.30208203
-0.1081 -154.16797253 0.06589772 1.79316891
-0.1417 -154.14694080 0.06386291 1.73779906
=========== =================== =================== ===================
Wall time: 10:40:04
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