loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
2f6cc68cb2
Ec/benzene/cc-pvdz/benzene.fci.out
2487 9d00dc4e17 localization scripts
2020-11-04 16:04:33 +01:00

4220 lines
201 KiB
Plaintext
Raw Blame History

Date: 03/11/2020 15:16:14
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : benzene
Task server running : tcp://172.28.1.77:41279
* mo_num 114
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023403 s ] [ CPU TIME: 1.374910 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041538 s ] [ CPU TIME: 2.352565 s ] <<<<< ..
* N_int 2
MO map initialized: 21487290
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063094 s ] [ CPU TIME: 3.519336 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072934 s ] [ CPU TIME: 4.078804 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019852 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089917 s ] [ CPU TIME: 5.031005 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092900 s ] [ CPU TIME: 5.215338 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019924 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097317 s ] [ CPU TIME: 5.475566 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019978 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101191 s ] [ CPU TIME: 5.696510 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020161 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113750 s ] [ CPU TIME: 6.531754 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020161 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115081 s ] [ CPU TIME: 6.620464 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021629 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.199907 s ] [ CPU TIME: 11.286394 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021778 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.203292 s ] [ CPU TIME: 11.514136 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021805 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208505 s ] [ CPU TIME: 11.865118 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021816 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.211418 s ] [ CPU TIME: 12.064100 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 160.661808013916 MB
Number of AO integrals : 13722502
cpu time : 526.339533000000 s
wall time : 8.40521287918091 s ( x 62.6206070644212 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.176952 GB ] [ VIRT MEM : 5.308308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.560134 s ] [ CPU TIME: 533.406875 s ] <<<<< ..
Buffers : 51.06487 MB / core
11.66667 % in 3.24618816375732 s 37.6703948974609 MB
66.66666 % in 5.58251118659973 s 220.511104583740 MB
Molecular integrals provided:
Size of MO map 220.291206359863 MB
Number of MO integrals: 11326331
cpu time : 436.817779000000 s
wall time : 7.42410802841187 s ( x 58.8377455349935 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.886833 GB ] [ VIRT MEM : 6.078365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.960492 s ] [ CPU TIME: 970.885428 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.886833 GB ] [ VIRT MEM : 6.078365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.976921 s ] [ CPU TIME: 972.032922 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.887550 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.999558 s ] [ CPU TIME: 973.614981 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.887550 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.000318 s ] [ CPU TIME: 973.668743 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.890568 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.026057 s ] [ CPU TIME: 975.471109 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.890804 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.056847 s ] [ CPU TIME: 977.601986 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.890804 GB ] [ VIRT MEM : 6.082275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.057668 s ] [ CPU TIME: 977.659865 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.891056 GB ] [ VIRT MEM : 6.085262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.058777 s ] [ CPU TIME: 977.737809 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.903091 GB ] [ VIRT MEM : 6.108723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.061562 s ] [ CPU TIME: 977.920793 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.903091 GB ] [ VIRT MEM : 6.108723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.062410 s ] [ CPU TIME: 977.980672 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.903091 GB ] [ VIRT MEM : 6.108723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.075594 s ] [ CPU TIME: 978.901864 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.903091 GB ] [ VIRT MEM : 6.108723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.076436 s ] [ CPU TIME: 978.961207 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.236237 GB ] [ VIRT MEM : 8.006191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.928635 s ] [ CPU TIME: 1028.304473 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.236488 GB ] [ VIRT MEM : 8.006191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.953543 s ] [ CPU TIME: 1028.533772 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.238621 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.983850 s ] [ CPU TIME: 1029.722032 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.238621 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.985320 s ] [ CPU TIME: 1029.824584 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.239090 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.009938 s ] [ CPU TIME: 1031.502414 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.239090 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.025117 s ] [ CPU TIME: 1032.547510 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.046115 s ] [ CPU TIME: 1034.012183 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.046943 s ] [ CPU TIME: 1034.071251 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.058273 s ] [ CPU TIME: 1034.862716 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.061390 s ] [ CPU TIME: 1035.080979 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.061758 s ] [ CPU TIME: 1035.107321 s ] <<<<< ..
* Nuclear repulsion energy 203.8798189745396
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.239265 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.062973 s ] [ CPU TIME: 1035.192329 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.244385 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.071534 s ] [ CPU TIME: 1035.798596 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.244385 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.072371 s ] [ CPU TIME: 1035.858462 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.244385 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.084519 s ] [ CPU TIME: 1036.719388 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.245075 GB ] [ VIRT MEM : 8.072411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.111594 s ] [ CPU TIME: 1038.636667 s ] <<<<< ..
* Energy of state 1 -230.7222449860344
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.075661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.154076 s ] [ CPU TIME: 1041.650359 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.075661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.154990 s ] [ CPU TIME: 1041.716278 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.078648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.155967 s ] [ CPU TIME: 1041.786110 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.078648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.156379 s ] [ CPU TIME: 1041.815718 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 2.245186 GB ] [ VIRT MEM : 8.078648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.156775 s ] [ CPU TIME: 1041.844425 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7222449860344
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 108
Active MOs:
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 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109 110 111 112 113 114
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.248676 GB ] [ VIRT MEM : 8.089375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.185090 s ] [ CPU TIME: 1043.242349 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.248917 GB ] [ VIRT MEM : 8.089375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.067252 s ] [ CPU TIME: 1056.990464 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.249130 GB ] [ VIRT MEM : 8.089375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.081110 s ] [ CPU TIME: 1057.916283 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.249165 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.120754 s ] [ CPU TIME: 1060.645920 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8412573702651515E-11
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.72224499
# PT2 -0.96184102 0.00000000
# rPT2 -0.63853266 0.00000000
#
# E+PT2 -231.68408601 0.00000000
# E+rPT2 -231.36077765 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.722244986034
Variance = 2.42132290622903
PT norm = 0.711568821311507
PT2 = -0.961841024751565
rPT2 = -0.638532662199214
E+PT2 = -231.684086010786 +/- 0.000000000000000E+000
E+rPT2 = -231.360777648234 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.249165 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.122839 s ] [ CPU TIME: 1060.791256 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 = 203.879818974540
Ven = -944.698733598574
Vee = 279.548305356343
Vecp = 0.000000000000000E+000
T = 230.548364281657
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.250267 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.141703 s ] [ CPU TIME: 1062.081466 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.250267 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.144932 s ] [ CPU TIME: 1062.299738 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.250267 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.148026 s ] [ CPU TIME: 1062.506262 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.250504 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.172352 s ] [ CPU TIME: 1064.160727 s ] <<<<< ..
* Energy of state 1 -230.7474904188483
* S^2 of state 1 0.3150263083799097E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.225429 s ] [ CPU TIME: 1067.836447 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.250671 GB ] [ VIRT MEM : 8.089382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.225831 s ] [ CPU TIME: 1067.865339 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7474904188483
.. >>>>> [ RES MEM : 2.254192 GB ] [ VIRT MEM : 8.092369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.232137 s ] [ CPU TIME: 1068.311164 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.254192 GB ] [ VIRT MEM : 8.092369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.232534 s ] [ CPU TIME: 1068.339909 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7062585465610028E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -231.6459941589 0.00 2.3833542229 0.4146047574 0.5262
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.257755 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.776112 s ] [ CPU TIME: 1084.637325 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.257755 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.776505 s ] [ CPU TIME: 1084.666263 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3822703473192753E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.74749042
# PT2 -0.89850374 0.00000000
# rPT2 -0.63516239 0.00000000
#
# E+PT2 -231.64599416 0.00000000
# E+rPT2 -231.38265281 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 3.150263083799097E-002
E = -230.747490418848
Variance = 2.38335422292131
PT norm = 0.643898095475836
PT2 = -0.898503740036389
rPT2 = -0.635162391023527
E+PT2 = -231.645994158885 +/- 0.000000000000000E+000
E+rPT2 = -231.382652809872 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.643149711490
Vee = 279.457949029589
Vecp = 0.000000000000000E+000
T = 230.557891288513
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6385 -235.50525282
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.257774 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.817119 s ] [ CPU TIME: 1087.492733 s ] <<<<< ..
* Energy of state 1 -230.7576173944589
* S^2 of state 1 0.5707530517771376E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.257946 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.868339 s ] [ CPU TIME: 1091.069098 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.257946 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.868725 s ] [ CPU TIME: 1091.096941 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7576173944589
.. >>>>> [ RES MEM : 2.257946 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.872438 s ] [ CPU TIME: 1091.359231 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.257946 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.872820 s ] [ CPU TIME: 1091.386562 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7116737589240074E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -231.6346209061 0.00 2.3688591595 0.3863886505 0.5302
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.257980 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.418909 s ] [ CPU TIME: 1109.273762 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.257980 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.419305 s ] [ CPU TIME: 1109.302557 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5295637837066384E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.75761739
# PT2 -0.87700351 0.00000000
# rPT2 -0.63258128 0.00000000
#
# E+PT2 -231.63462091 0.00000000
# E+rPT2 -231.39019868 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 5.707530517771376E-003
E = -230.757617394459
Variance = 2.36885915949673
PT norm = 0.621601681538177
PT2 = -0.877003511591291
rPT2 = -0.632581283235864
E+PT2 = -231.634620906050 +/- 0.000000000000000E+000
E+rPT2 = -231.390198677695 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.625989177440
Vee = 279.427032761612
Vecp = 0.000000000000000E+000
T = 230.561520046830
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6352 -233.23954986
-0.6385 -234.56806933
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.258022 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.459423 s ] [ CPU TIME: 1112.130708 s ] <<<<< ..
* Energy of state 1 -230.7706148113749
* S^2 of state 1 0.1045400176313308E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 13
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.258114 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.510400 s ] [ CPU TIME: 1115.727414 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.258114 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.510787 s ] [ CPU TIME: 1115.755638 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7706148113749
.. >>>>> [ RES MEM : 2.258114 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.514428 s ] [ CPU TIME: 1116.016493 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.258114 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.514809 s ] [ CPU TIME: 1116.044204 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7225041836500167E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -231.6187234600 0.00 2.3428661600 0.3603754574 0.9040
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.259098 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.436162 s ] [ CPU TIME: 1140.274946 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.259098 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.436590 s ] [ CPU TIME: 1140.305172 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7199958388179557E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.77061481
# PT2 -0.84810865 0.00000000
# rPT2 -0.62343719 0.00000000
#
# E+PT2 -231.61872346 0.00000000
# E+rPT2 -231.39405200 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.045400176313308E-002
E = -230.770614811375
Variance = 2.34286616000300
PT norm = 0.600312799631751
PT2 = -0.848108648580354
rPT2 = -0.623437187113199
E+PT2 = -231.618723459955 +/- 0.000000000000000E+000
E+rPT2 = -231.394051998488 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.658215064840
Vee = 279.414705029924
Vecp = 0.000000000000000E+000
T = 230.593076249001
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6326 -231.65676834
-0.6352 -231.91034374
-0.6385 -232.56453578
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.260075 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.481350 s ] [ CPU TIME: 1143.350675 s ] <<<<< ..
* Energy of state 1 -230.7819024213635
* S^2 of state 1 0.9581374521821293E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 22
* Number of unique alpha determinants 22
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.260162 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.532459 s ] [ CPU TIME: 1146.816108 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.260162 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.532856 s ] [ CPU TIME: 1146.844246 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7819024213635
.. >>>>> [ RES MEM : 2.260162 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.536802 s ] [ CPU TIME: 1147.119096 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.260162 GB ] [ VIRT MEM : 8.110260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.537212 s ] [ CPU TIME: 1147.147706 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7441650331020355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -231.6083703664 0.00 2.3188783793 0.3435454872 0.6943
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.260166 GB ] [ VIRT MEM : 8.110405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.247786 s ] [ CPU TIME: 1181.620521 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.260166 GB ] [ VIRT MEM : 8.110405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.248183 s ] [ CPU TIME: 1181.645376 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8840797756968451E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.78190242
# PT2 -0.82646794 0.00000000
# rPT2 -0.61513953 0.00000000
#
# E+PT2 -231.60837037 0.00000000
# E+rPT2 -231.39704196 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 9.581374521821293E-003
E = -230.781902421363
Variance = 2.31887837933880
PT norm = 0.586127534933224
PT2 = -0.826467944991018
rPT2 = -0.615139534061601
E+PT2 = -231.608370366354 +/- 0.000000000000000E+000
E+rPT2 = -231.397041955425 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.693712172677
Vee = 279.415768814470
Vecp = 0.000000000000000E+000
T = 230.616221962304
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6234 -231.61869990
-0.6326 -231.63878784
-0.6352 -231.77919867
-0.6385 -232.15065862
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.261776 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.294476 s ] [ CPU TIME: 1184.762073 s ] <<<<< ..
* Energy of state 1 -230.7927647271020
* S^2 of state 1 0.2170015478172799E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 39
* Number of unique alpha determinants 39
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.261955 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.346230 s ] [ CPU TIME: 1188.367736 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.261955 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.346631 s ] [ CPU TIME: 1188.396505 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7927647271020
.. >>>>> [ RES MEM : 2.261955 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.350314 s ] [ CPU TIME: 1188.659910 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.261955 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.350697 s ] [ CPU TIME: 1188.687699 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7874867320060730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
72 -231.5855773082 0.946E-02 2.2916459201 0.3206419097 1.2331
78 -231.5987675020 0.00 2.2925619960 0.3294260164 1.2998
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.262547 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.666876 s ] [ CPU TIME: 1264.767902 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.262547 GB ] [ VIRT MEM : 8.122288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.667267 s ] [ CPU TIME: 1264.794817 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1041960635837829
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.79276473
# PT2 -0.80600277 0.00000000
# rPT2 -0.60627877 0.00000000
#
# E+PT2 -231.59876750 0.00000000
# E+rPT2 -231.39904350 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.170015478172799E-002
E = -230.792764727102
Variance = 2.29256199602685
PT norm = 0.573956458591145
PT2 = -0.806002774849515
rPT2 = -0.606278773644949
E+PT2 = -231.598767501951 +/- 0.000000000000000E+000
E+rPT2 = -231.399043500747 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.757270601835
Vee = 279.438650839066
Vecp = 0.000000000000000E+000
T = 230.646036061127
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6151 -231.53599500
-0.6234 -231.57515468
-0.6326 -231.60490939
-0.6352 -231.69950575
-0.6385 -231.94695979
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.263138 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.722903 s ] [ CPU TIME: 1268.554588 s ] <<<<< ..
* Energy of state 1 -230.8077463585134
* S^2 of state 1 0.2061037831039207E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 77
* Number of unique alpha determinants 77
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.263206 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.774302 s ] [ CPU TIME: 1272.064144 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.263206 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.774687 s ] [ CPU TIME: 1272.092096 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8077463585134
.. >>>>> [ RES MEM : 2.263206 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.778706 s ] [ CPU TIME: 1272.380246 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.263206 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.779089 s ] [ CPU TIME: 1272.407572 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8741301298141480E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4819112602 0.134 2.2340182001 0.2452052358 1.0904
154 -231.5892875503 0.00 2.2622926350 0.3122767013 1.9976
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.264030 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.793885 s ] [ CPU TIME: 1400.944170 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.264030 GB ] [ VIRT MEM : 8.122356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.794278 s ] [ CPU TIME: 1400.970844 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1255411263341649
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.80774636
# PT2 -0.78154119 0.00000000
# rPT2 -0.59556128 0.00000000
#
# E+PT2 -231.58928755 0.00000000
# E+rPT2 -231.40330764 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.061037831039207E-002
E = -230.807746358513
Variance = 2.26229263498615
PT norm = 0.558817234228049
PT2 = -0.781541191790228
rPT2 = -0.595561279899045
E+PT2 = -231.589287550304 +/- 0.000000000000000E+000
E+rPT2 = -231.403307638412 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.735486118156
Vee = 279.399978491403
Vecp = 0.000000000000000E+000
T = 230.647942293700
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6063 -231.64026185
-0.6151 -231.59525539
-0.6234 -231.59541671
-0.6326 -231.60720754
-0.6352 -231.66885533
-0.6385 -231.83828137
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.890522 s ] [ CPU TIME: 1407.593756 s ] <<<<< ..
* Energy of state 1 -230.8296726372597
* S^2 of state 1 0.2776232393169140E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 135
* Number of unique alpha determinants 135
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.944380 s ] [ CPU TIME: 1411.245978 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.944763 s ] [ CPU TIME: 1411.273458 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8296726372597
.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.948942 s ] [ CPU TIME: 1411.568863 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.272179 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.949294 s ] [ CPU TIME: 1411.593916 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1047416925430298E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4558950232 0.145 2.1905663015 0.2203228751 1.3439
199 -231.5731215855 0.317E-02 2.2045983927 0.2888461164 2.3539
296 -231.5719974084 0.289E-02 2.2092302198 0.2874272872 3.3683
313 -231.5755012263 0.00 2.2118122226 0.2894304562 3.3714
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.272549 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.343744 s ] [ CPU TIME: 1640.845688 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.272549 GB ] [ VIRT MEM : 8.118610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.344135 s ] [ CPU TIME: 1640.870706 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1566355292854257
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.82967264
# PT2 -0.74582859 0.00000000
# rPT2 -0.57841707 0.00000000
#
# E+PT2 -231.57550123 0.00000000
# E+rPT2 -231.40808971 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.776232393169140E-002
E = -230.829672637260
Variance = 2.21181222263667
PT norm = 0.537987412687002
PT2 = -0.745828589026879
rPT2 = -0.578417071998811
E+PT2 = -231.575501226287 +/- 0.000000000000000E+000
E+rPT2 = -231.408089709258 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.737639424814
Vee = 279.367235525109
Vecp = 0.000000000000000E+000
T = 230.660912287905
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5956 -231.56942883
-0.6063 -231.59362891
-0.6151 -231.58696502
-0.6234 -231.58903104
-0.6326 -231.59721175
-0.6352 -231.63638925
-0.6385 -231.74719727
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.621025 s ] [ CPU TIME: 1660.391063 s ] <<<<< ..
* Energy of state 1 -230.8608664878011
* S^2 of state 1 0.3567617174811463E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 213
* Number of unique alpha determinants 213
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.784668 s ] [ CPU TIME: 1671.704133 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.785072 s ] [ CPU TIME: 1671.733267 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8608664878011
.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.789429 s ] [ CPU TIME: 1672.046042 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.283680 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.789806 s ] [ CPU TIME: 1672.073435 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1393990516662598E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4350848542 0.145 2.0621202791 0.1957160700 1.9438
249 -231.5563377614 0.312E-02 2.1282558993 0.2599327085 2.9462
348 -231.5585976009 0.285E-02 2.1423422294 0.2598987375 3.9508
471 -231.5585036783 0.246E-02 2.1410118430 0.2599795040 4.9649
572 -231.5594810090 0.229E-02 2.1444377973 0.2603430760 5.9731
628 -231.5599212631 0.00 2.1429418293 0.2607206840 6.2959
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.285114 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.126403 s ] [ CPU TIME: 2113.812446 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.285114 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.126787 s ] [ CPU TIME: 2113.839875 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1999993597779030
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.86086649
# PT2 -0.69905478 0.00000000
# rPT2 -0.55448823 0.00000000
#
# E+PT2 -231.55992126 0.00000000
# E+rPT2 -231.41535471 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.567617174811463E-002
E = -230.860866487801
Variance = 2.14294182928324
PT norm = 0.510608151126899
PT2 = -0.699054775310713
rPT2 = -0.554488225809301
E+PT2 = -231.559921263112 +/- 0.000000000000000E+000
E+rPT2 = -231.415354713610 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.932460319775
Vee = 279.452865878527
Vecp = 0.000000000000000E+000
T = 230.738908978908
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5784 -231.58370213
-0.5956 -231.57828596
-0.6063 -231.58680163
-0.6151 -231.58487179
-0.6234 -231.58630071
-0.6326 -231.59132783
-0.6352 -231.61530851
=========== ===================
* Number of unique alpha determinants 366
* Number of unique beta determinants 366
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.169968 s ] [ CPU TIME: 2116.822622 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.170902 s ] [ CPU TIME: 2116.889630 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.172042 s ] [ CPU TIME: 2116.971058 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.172835 s ] [ CPU TIME: 2117.027708 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.285625 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.173207 s ] [ CPU TIME: 2117.054423 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2903338521718979E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -230.8609462015 0.035852 0.212E-01
2 -230.9002726886 0.047544 0.239E-02
3 -230.9008746582 0.046704 0.655E-04
4 -230.9009411184 0.047888 0.193E-05
5 -230.9009438149 0.047841 0.524E-07
6 -230.9009438899 0.047822 0.225E-08
7 -230.9009438930 0.047822 0.563E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.286232 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.218457 s ] [ CPU TIME: 2120.261114 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.286232 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.218863 s ] [ CPU TIME: 2120.290362 s ] <<<<< ..
* Energy of state 1 -230.9009438929704
* S^2 of state 1 0.4782248663591088E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.286434 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.291662 s ] [ CPU TIME: 2124.824069 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.286434 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.292047 s ] [ CPU TIME: 2124.852227 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 60
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9009438929704
.. >>>>> [ RES MEM : 2.286434 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.301772 s ] [ CPU TIME: 2125.547497 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.286434 GB ] [ VIRT MEM : 8.252434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.302164 s ] [ CPU TIME: 2125.575766 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 60
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2087313532829285E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5442688765 0.212E-03 2.0578298792 0.2283677478 2.8934
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.285816 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.861185 s ] [ CPU TIME: 2363.668828 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.285816 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.861575 s ] [ CPU TIME: 2363.693094 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 60
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2544640440028140
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.90094389
# PT2 -0.64309631 0.00029448
# rPT2 -0.52355711 0.00023974
#
# E+PT2 -231.54404021 0.00029448
# E+rPT2 -231.42450101 0.00023974
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.782248663591088E-002
E = -230.900943892970
Variance = 2.05651238338817
PT norm = 0.477829701690135
PT2 = -0.643096314656048
rPT2 = -0.523557113714507
E+PT2 = -231.544040207626 +/- 2.944787217076180E-004
E+rPT2 = -231.424501006685 +/- 2.397408072071404E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.932525016385
Vee = 279.391864440614
Vecp = 0.000000000000000E+000
T = 230.759897708262
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5545 -231.57931622
-0.5784 -231.58106722
-0.5956 -231.57923971
-0.6063 -231.58341957
-0.6151 -231.58286027
-0.6234 -231.58390530
-0.6326 -231.58709844
=========== ===================
* Number of unique alpha determinants 644
* Number of unique beta determinants 644
.. >>>>> [ RES MEM : 2.285950 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.922377 s ] [ CPU TIME: 2367.608818 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5422133952379227E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -230.9009597775 0.047843 0.250E-01
2 -230.9514077720 0.054836 0.217E-02
3 -230.9520632898 0.052663 0.612E-04
4 -230.9521349232 0.053406 0.254E-05
5 -230.9521385898 0.053409 0.829E-07
6 -230.9521387118 0.053415 0.167E-08
7 -230.9521387146 0.053416 0.381E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.288422 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.962167 s ] [ CPU TIME: 2370.389980 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.288422 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.962568 s ] [ CPU TIME: 2370.418929 s ] <<<<< ..
* Energy of state 1 -230.9521387145724
* S^2 of state 1 0.5341564858393621E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.288433 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.062186 s ] [ CPU TIME: 2376.031191 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.288433 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.062581 s ] [ CPU TIME: 2376.059574 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 79
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9521387145724
.. >>>>> [ RES MEM : 2.288433 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.070336 s ] [ CPU TIME: 2376.606808 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.288433 GB ] [ VIRT MEM : 8.264996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.070726 s ] [ CPU TIME: 2376.634816 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 79
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3473664522171020E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5292358141 0.588E-03 1.9459044132 0.1927928565 5.0508
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.297550 GB ] [ VIRT MEM : 8.265015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.888791 s ] [ CPU TIME: 2769.518845 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.297550 GB ] [ VIRT MEM : 8.265015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.889238 s ] [ CPU TIME: 2769.547241 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 79
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3221578419558694
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.95213871
# PT2 -0.57696071 0.00028174
# rPT2 -0.48371215 0.00023620
#
# E+PT2 -231.52909942 0.00028174
# E+rPT2 -231.43585086 0.00023620
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.341564858393621E-002
E = -230.952138714572
Variance = 1.94530310018208
PT norm = 0.439063736735433
PT2 = -0.576960705374814
rPT2 = -0.483712145979787
E+PT2 = -231.529099419947 +/- 2.817384774614282E-004
E+rPT2 = -231.435850860552 +/- 2.362038216266610E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.970442014525
Vee = 279.329403025849
Vecp = 0.000000000000000E+000
T = 230.809081299563
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5236 -231.57363645
-0.5545 -231.57587667
-0.5784 -231.57767278
-0.5956 -231.57740599
-0.6063 -231.57997019
-0.6151 -231.58002763
-0.6234 -231.58090430
=========== ===================
* Number of unique alpha determinants 1075
* Number of unique beta determinants 1075
.. >>>>> [ RES MEM : 2.297836 GB ] [ VIRT MEM : 8.265015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.952240 s ] [ CPU TIME: 2773.649095 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1009045541286469E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -230.9522077226 0.053547 0.289E-01
2 -231.0166306988 0.053536 0.213E-02
3 -231.0174562407 0.051338 0.682E-04
4 -231.0175399685 0.051791 0.222E-05
5 -231.0175435549 0.051771 0.856E-07
6 -231.0175436949 0.051765 0.226E-08
7 -231.0175436988 0.051766 0.630E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.303223 GB ] [ VIRT MEM : 8.268471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.013934 s ] [ CPU TIME: 2777.952837 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.303223 GB ] [ VIRT MEM : 8.268471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.014341 s ] [ CPU TIME: 2777.982030 s ] <<<<< ..
* Energy of state 1 -231.0175436987870
* S^2 of state 1 0.5176649916724707E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.302620 GB ] [ VIRT MEM : 8.267315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.164011 s ] [ CPU TIME: 2785.677224 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.302620 GB ] [ VIRT MEM : 8.267315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.164427 s ] [ CPU TIME: 2785.706856 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 98
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0175436987870
.. >>>>> [ RES MEM : 2.303005 GB ] [ VIRT MEM : 8.267315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.170862 s ] [ CPU TIME: 2786.162028 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.303005 GB ] [ VIRT MEM : 8.267315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.171273 s ] [ CPU TIME: 2786.191082 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 98
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6246309876441956E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5177864572 0.376E-03 1.8020655111 0.1550775163 9.6257
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.344967 GB ] [ VIRT MEM : 8.315956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.951036 s ] [ CPU TIME: 3549.500656 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.344967 GB ] [ VIRT MEM : 8.315956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.951465 s ] [ CPU TIME: 3549.531506 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 98
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4054179814687282
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.01754370
# PT2 -0.50025708 0.00022800
# rPT2 -0.43308218 0.00019738
#
# E+PT2 -231.51780078 0.00022800
# E+rPT2 -231.45062588 0.00019738
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 5.176649916724707E-002
E = -231.017543698787
Variance = 1.80173730707551
PT norm = 0.393838661221334
PT2 = -0.500257080887458
rPT2 = -0.433082183639786
E+PT2 = -231.517800779674 +/- 2.280007943273931E-004
E+rPT2 = -231.450625882427 +/- 1.973846761024199E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.905265371600
Vee = 279.199018965932
Vecp = 0.000000000000000E+000
T = 230.808883732341
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4837 -231.57700952
-0.5236 -231.57569294
-0.5545 -231.57616965
-0.5784 -231.57703869
-0.5956 -231.57698787
-0.6063 -231.57851256
-0.6151 -231.57867176
=========== ===================
* Number of unique alpha determinants 1774
* Number of unique beta determinants 1774
.. >>>>> [ RES MEM : 2.345619 GB ] [ VIRT MEM : 8.315956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.018891 s ] [ CPU TIME: 3554.255449 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1894557103514671E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.0175612212 0.051781 0.292E-01
2 -231.0917004356 0.053242 0.203E-02
3 -231.0926323540 0.051543 0.646E-04
4 -231.0927240884 0.052092 0.172E-05
5 -231.0927272256 0.052051 0.667E-07
6 -231.0927273414 0.052049 0.174E-08
7 -231.0927273447 0.052051 0.433E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.356716 GB ] [ VIRT MEM : 8.325134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.151099 s ] [ CPU TIME: 3563.670763 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.353088 GB ] [ VIRT MEM : 8.316639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.152038 s ] [ CPU TIME: 3563.739143 s ] <<<<< ..
* Energy of state 1 -231.0927273446910
* S^2 of state 1 0.5205108800147826E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.354683 GB ] [ VIRT MEM : 8.316639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.552028 s ] [ CPU TIME: 3586.382932 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.354683 GB ] [ VIRT MEM : 8.316639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.552477 s ] [ CPU TIME: 3586.415301 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -231.0927273446910
.. >>>>> [ RES MEM : 2.354374 GB ] [ VIRT MEM : 8.312733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.560526 s ] [ CPU TIME: 3586.992923 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.354374 GB ] [ VIRT MEM : 8.312733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.560951 s ] [ CPU TIME: 3587.023983 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10788
* Number of fragmented tasks 548
* Number of threads for PT2 72
* Memory (Gb) 0.1179517090320587
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5107108850 0.182E-03 1.6222763675 0.1194311414 8.8765
7 -231.5113734370 0.399E-03 1.6259818327 0.1195307421 10.3534
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.483368 GB ] [ VIRT MEM : 8.429634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.261118 s ] [ CPU TIME: 4348.235135 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.483368 GB ] [ VIRT MEM : 8.429634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.261534 s ] [ CPU TIME: 4348.265628 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4976723996484779
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.09272734
# PT2 -0.41864609 0.00039850
# rPT2 -0.37394783 0.00035596
#
# E+PT2 -231.51137344 0.00039850
# E+rPT2 -231.46667518 0.00035596
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 5.205108800147826E-002
E = -231.092727344691
Variance = 1.62598183274042
PT norm = 0.345732182640364
PT2 = -0.418646092305958
rPT2 = -0.373947830602405
E+PT2 = -231.511373436997 +/- 3.985046295369854E-004
E+rPT2 = -231.466675175293 +/- 3.559568438332943E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.845650534038
Vee = 279.041816615272
Vecp = 0.000000000000000E+000
T = 230.831287599536
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4331 -231.56816607
-0.4837 -231.57176134
-0.5236 -231.57260471
-0.5545 -231.57349035
-0.5784 -231.57439514
-0.5956 -231.57467613
-0.6063 -231.57579910
=========== ===================
* Number of unique alpha determinants 3032
* Number of unique beta determinants 3032
.. >>>>> [ RES MEM : 2.484509 GB ] [ VIRT MEM : 8.429634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.373384 s ] [ CPU TIME: 4356.050488 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3624222055077553E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.0927300507 0.052054 0.278E-01
2 -231.1728078947 0.045910 0.175E-02
3 -231.1737642532 0.044143 0.619E-04
4 -231.1738596845 0.044389 0.186E-05
5 -231.1738630763 0.044366 0.120E-06
6 -231.1738632730 0.044353 0.437E-08
7 -231.1738632810 0.044355 0.112E-09
8 -231.1738632813 0.044355 0.263E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.505093 GB ] [ VIRT MEM : 8.453426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.774116 s ] [ CPU TIME: 4384.684256 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.496983 GB ] [ VIRT MEM : 8.439556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.775749 s ] [ CPU TIME: 4384.802959 s ] <<<<< ..
* Energy of state 1 -231.1738632812680
* S^2 of state 1 0.4435522736393849E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.493908 GB ] [ VIRT MEM : 8.434185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.129276 s ] [ CPU TIME: 4401.800563 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.493908 GB ] [ VIRT MEM : 8.434185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.129716 s ] [ CPU TIME: 4401.832689 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -231.1738632812680
.. >>>>> [ RES MEM : 2.492928 GB ] [ VIRT MEM : 8.434185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.139612 s ] [ CPU TIME: 4402.542664 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.492928 GB ] [ VIRT MEM : 8.434185 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.140046 s ] [ CPU TIME: 4402.574306 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 22106
* Number of fragmented tasks 813
* Number of threads for PT2 72
* Memory (Gb) 0.2288920342922211
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5123106501 0.422E-03 1.4283168096 0.0884830489 11.4440
6 -231.5123700566 0.270E-03 1.4288999546 0.0884782702 12.4749
7 -231.5123325125 0.229E-03 1.4294159978 0.0884382049 13.9882
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.703033 GB ] [ VIRT MEM : 8.614769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.772663 s ] [ CPU TIME: 5516.262125 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.703033 GB ] [ VIRT MEM : 8.614769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.773112 s ] [ CPU TIME: 5516.294520 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5921612973567383
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.17386328
# PT2 -0.33853713 0.00031053
# rPT2 -0.31104265 0.00028531
#
# E+PT2 -231.51240041 0.00031053
# E+rPT2 -231.48490593 0.00028531
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.435522736393849E-002
E = -231.173863281268
Variance = 1.43079429498282
PT norm = 0.297312249774019
PT2 = -0.338537133351723
rPT2 = -0.311042650781810
E+PT2 = -231.512400414620 +/- 3.105319857726831E-004
E+rPT2 = -231.484905932050 +/- 2.853119569217952E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.846677348843
Vee = 278.929159213241
Vecp = 0.000000000000000E+000
T = 230.863835879794
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3739 -231.57505022
-0.4331 -231.57212388
-0.4837 -231.57274571
-0.5236 -231.57299911
-0.5545 -231.57345242
-0.5784 -231.57400532
-0.5956 -231.57421701
=========== ===================
* Number of unique alpha determinants 5273
* Number of unique beta determinants 5273
.. >>>>> [ RES MEM : 2.705929 GB ] [ VIRT MEM : 8.614769 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.956541 s ] [ CPU TIME: 5529.410541 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7002312690019608E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.1738642844 0.044355 0.248E-01
2 -231.2541976860 0.036022 0.135E-02
3 -231.2550752809 0.034671 0.575E-04
4 -231.2551698399 0.034767 0.116E-05
5 -231.2551722616 0.034752 0.575E-07
6 -231.2551723610 0.034744 0.172E-08
7 -231.2551723647 0.034745 0.501E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.738674 GB ] [ VIRT MEM : 8.661167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.903024 s ] [ CPU TIME: 5597.380740 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.724197 GB ] [ VIRT MEM : 8.633327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.905464 s ] [ CPU TIME: 5597.556486 s ] <<<<< ..
* Energy of state 1 -231.2551723646904
* S^2 of state 1 0.3474470565124793E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.710484 GB ] [ VIRT MEM : 8.615574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.470261 s ] [ CPU TIME: 5623.213834 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.710484 GB ] [ VIRT MEM : 8.615574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.470752 s ] [ CPU TIME: 5623.249513 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -231.2551723646904
.. >>>>> [ RES MEM : 2.710506 GB ] [ VIRT MEM : 8.615574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.484311 s ] [ CPU TIME: 5624.222612 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.710506 GB ] [ VIRT MEM : 8.615574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.484789 s ] [ CPU TIME: 5624.257214 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 57429
* Number of fragmented tasks 13139
* Number of threads for PT2 72
* Memory (Gb) 0.4507726848125458
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5180221704 0.154E-02 1.2139163013 0.0624093242 14.0141
6 -231.5180984576 0.714E-03 1.2133274638 0.0624571496 16.7194
8 -231.5179353918 0.549E-03 1.2128609423 0.0624033548 20.0020
9 -231.5182419571 0.576E-03 1.2142976382 0.0624694241 22.6446
13 -231.5180518854 0.440E-03 1.2146337514 0.0623773932 23.9275
14 -231.5182071205 0.436E-03 1.2148802912 0.0624380440 26.7508
15 -231.5181991543 0.406E-03 1.2146622292 0.0624453956 28.0718
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.956127 GB ] [ VIRT MEM : 8.806492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.738710 s ] [ CPU TIME: 7638.900800 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.956127 GB ] [ VIRT MEM : 8.806492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.739212 s ] [ CPU TIME: 7638.936160 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6828071479351953
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.25517236
# PT2 -0.26302679 0.00040566
# rPT2 -0.24756735 0.00038182
#
# E+PT2 -231.51819915 0.00040566
# E+rPT2 -231.50273971 0.00038182
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.474470565124793E-002
E = -231.255172364690
Variance = 1.21466222915281
PT norm = 0.249890767391295
PT2 = -0.263026789567989
rPT2 = -0.247567348543746
E+PT2 = -231.518199154258 +/- 4.056624492615021E-004
E+rPT2 = -231.502739713234 +/- 3.818195748516041E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.921959661901
Vee = 278.846972479583
Vecp = 0.000000000000000E+000
T = 230.939995843088
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3110 -231.57229530
-0.3739 -231.57347792
-0.4331 -231.57246786
-0.4837 -231.57274100
-0.5236 -231.57289412
-0.5545 -231.57319086
-0.5784 -231.57357198
=========== ===================
* Number of unique alpha determinants 9972
* Number of unique beta determinants 9972
.. >>>>> [ RES MEM : 2.961754 GB ] [ VIRT MEM : 8.810402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.450034 s ] [ CPU TIME: 7689.679081 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1382259912788868
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.2551767575 0.034744 0.197E-01
2 -231.3266289024 0.020344 0.893E-03
3 -231.3273336987 0.019421 0.536E-04
4 -231.3274205992 0.019306 0.139E-05
5 -231.3274235124 0.019258 0.868E-07
6 -231.3274236751 0.019248 0.355E-08
7 -231.3274236826 0.019248 0.140E-09
8 -231.3274236829 0.019249 0.478E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.030365 GB ] [ VIRT MEM : 8.922550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.191260 s ] [ CPU TIME: 7958.376813 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.997391 GB ] [ VIRT MEM : 8.866879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.196091 s ] [ CPU TIME: 7958.723905 s ] <<<<< ..
* Energy of state 1 -231.3274236829499
* S^2 of state 1 0.1924876334151144E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.966537 GB ] [ VIRT MEM : 8.829765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.213845 s ] [ CPU TIME: 8003.172794 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.966537 GB ] [ VIRT MEM : 8.829765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.214451 s ] [ CPU TIME: 8003.216541 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -231.3274236829499
.. >>>>> [ RES MEM : 2.976604 GB ] [ VIRT MEM : 8.839554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.243267 s ] [ CPU TIME: 8005.285628 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.976604 GB ] [ VIRT MEM : 8.839554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.243847 s ] [ CPU TIME: 8005.327445 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 131480
* Number of fragmented tasks 20463
* Number of threads for PT2 72
* Memory (Gb) 0.8945339858531952
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5282489451 0.104E-02 1.0192970871 0.0431011842 16.1750
4 -231.5273385802 0.122E-02 1.0139563133 0.0429589283 18.4664
5 -231.5268658319 0.107E-02 1.0103255015 0.0428881683 20.3881
6 -231.5265732071 0.913E-03 1.0098093900 0.0428013180 26.9029
8 -231.5264483652 0.655E-03 1.0097192821 0.0427433639 28.3982
9 -231.5262458908 0.612E-03 1.0093340142 0.0426804702 30.7754
10 -231.5260244926 0.591E-03 1.0078797011 0.0426385210 34.2815
11 -231.5262289518 0.573E-03 1.0091301738 0.0426722823 36.1315
13 -231.5264812635 0.519E-03 1.0094456967 0.0427637144 38.2301
14 -231.5266097883 0.497E-03 1.0097330122 0.0428032303 41.4525
15 -231.5265793410 0.463E-03 1.0095263769 0.0427999279 43.1974
17 -231.5267243606 0.508E-03 1.0110735811 0.0427989948 45.8424
18 -231.5264450764 0.556E-03 1.0090581639 0.0427672048 47.4174
19 -231.5263547667 0.534E-03 1.0084520988 0.0427524064 51.1803
20 -231.5263259178 0.507E-03 1.0083059084 0.0427463311 52.7005
22 -231.5260883451 0.521E-03 1.0061677234 0.0427334583 55.1194
23 -231.5262086740 0.513E-03 1.0071736452 0.0427439948 57.2797
24 -231.5260968738 0.503E-03 1.0065516320 0.0427214804 60.2275
27 -231.5260854809 0.462E-03 1.0062732249 0.0427245706 65.2907
28 -231.5261707866 0.453E-03 1.0066703333 0.0427475185 67.1365
29 -231.5263750519 0.483E-03 1.0078136680 0.0427835631 69.4183
30 -231.5264257430 0.469E-03 1.0083968814 0.0427864865 73.7656
32 -231.5263846035 0.440E-03 1.0080052638 0.0427866049 75.3414
33 -231.5264744694 0.436E-03 1.0085109258 0.0428071557 77.6014
34 -231.5264701702 0.421E-03 1.0085915632 0.0428041596 80.2524
35 -231.5265262704 0.413E-03 1.0088845769 0.0428183245 81.4778
36 -231.5265163616 0.401E-03 1.0087319104 0.0428228542 83.2275
38 -231.5265960195 0.384E-03 1.0088391493 0.0428510816 86.9744
40 -231.5266462052 0.385E-03 1.0089182522 0.0428649600 88.5604
41 -231.5265943914 0.379E-03 1.0082999672 0.0428661189 90.9589
42 -231.5265379890 0.374E-03 1.0079619206 0.0428539616 94.3794
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.778603 GB ] [ VIRT MEM : 9.542992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.342008 s ] [ CPU TIME: 15004.218537 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.778603 GB ] [ VIRT MEM : 9.542992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.342614 s ] [ CPU TIME: 15004.261828 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7601689269900478
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.32742368
# PT2 -0.19911431 0.00037423
# rPT2 -0.19093211 0.00035885
#
# E+PT2 -231.52653799 0.00037423
# E+rPT2 -231.51835579 0.00035885
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.924876334151144E-002
E = -231.327423682950
Variance = 1.00796192057711
PT norm = 0.207011984076075
PT2 = -0.199114306009409
rPT2 = -0.190932108761664
E+PT2 = -231.526537988959 +/- 3.742280277430846E-004
E+rPT2 = -231.518355791712 +/- 3.588498884220258E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -944.997491692356
Vee = 278.784533798206
Vecp = 0.000000000000000E+000
T = 231.005715236660
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2476 -231.57100165
-0.3110 -231.57159338
-0.3739 -231.57245968
-0.4331 -231.57211229
-0.4837 -231.57234873
-0.5236 -231.57250215
-0.5545 -231.57274156
=========== ===================
* Number of unique beta determinants 21512
* Number of unique alpha determinants 21501
.. >>>>> [ RES MEM : 3.777946 GB ] [ VIRT MEM : 9.534019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.230884 s ] [ CPU TIME: 15139.482427 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2809595204889774
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3274244212 0.019250 0.123E-01
2 -231.3771538417 0.006179 0.377E-03
3 -231.3775597647 0.005833 0.410E-04
4 -231.3776137482 0.005767 0.123E-05
5 -231.3776160236 0.005752 0.842E-07
6 -231.3776161835 0.005746 0.318E-08
7 -231.3776161909 0.005745 0.112E-09
8 -231.3776161912 0.005745 0.401E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.916485 GB ] [ VIRT MEM : 9.738132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.090915 s ] [ CPU TIME: 16194.904953 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.850681 GB ] [ VIRT MEM : 9.627285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.099534 s ] [ CPU TIME: 16195.516394 s ] <<<<< ..
* Energy of state 1 -231.3776161911635
* S^2 of state 1 0.5745357334890212E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.781403 GB ] [ VIRT MEM : 9.553551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.029705 s ] [ CPU TIME: 16254.941098 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.781403 GB ] [ VIRT MEM : 9.553551 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.030532 s ] [ CPU TIME: 16254.999978 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -231.3776161911635
.. >>>>> [ RES MEM : 3.792908 GB ] [ VIRT MEM : 9.565639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.084546 s ] [ CPU TIME: 16258.824996 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.792908 GB ] [ VIRT MEM : 9.565639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.085325 s ] [ CPU TIME: 16258.880432 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 268916
* Number of fragmented tasks 27728
* Number of threads for PT2 72
* Memory (Gb) 1.782056587934494
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5335044503 0.104E-02 0.8499584242 0.0309940598 34.4465
4 -231.5333335871 0.724E-03 0.8474422673 0.0309956687 35.8650
5 -231.5332158599 0.578E-03 0.8443315204 0.0310384824 37.7698
6 -231.5330459103 0.498E-03 0.8448370678 0.0309674602 46.2887
8 -231.5327358738 0.469E-03 0.8432768711 0.0309148377 49.5654
9 -231.5326330276 0.425E-03 0.8421643471 0.0309095417 55.3480
10 -231.5328770871 0.455E-03 0.8433341182 0.0309631489 62.0610
11 -231.5325800496 0.511E-03 0.8411348643 0.0309384130 66.3110
13 -231.5324440198 0.487E-03 0.8418242724 0.0308631174 67.8503
14 -231.5322931237 0.476E-03 0.8417192178 0.0308073393 72.3115
15 -231.5319891868 0.540E-03 0.8400241134 0.0307333016 75.5151
17 -231.5320215876 0.482E-03 0.8404452018 0.0307292899 79.3565
18 -231.5317345596 0.470E-03 0.8388759539 0.0306752630 82.8280
19 -231.5315618410 0.478E-03 0.8379496430 0.0306340401 87.6691
20 -231.5318396092 0.533E-03 0.8399094453 0.0306790759 90.0557
22 -231.5317413370 0.488E-03 0.8389935990 0.0306731225 91.8159
23 -231.5316919367 0.469E-03 0.8383728448 0.0306691448 95.8840
24 -231.5316495842 0.451E-03 0.8377041340 0.0306808222 107.2630
27 -231.5318886019 0.427E-03 0.8388835715 0.0307324804 112.5772
28 -231.5319339034 0.413E-03 0.8393362095 0.0307379246 114.8730
29 -231.5319465788 0.399E-03 0.8397247431 0.0307289025 117.8990
30 -231.5320196020 0.392E-03 0.8402037219 0.0307399613 122.0070
31 -231.5321038852 0.389E-03 0.8408960609 0.0307479360 124.5371
32 -231.5321331571 0.377E-03 0.8417508907 0.0307326128 130.4590
34 -231.5321040301 0.356E-03 0.8415293518 0.0307309208 135.3390
35 -231.5321492928 0.349E-03 0.8420834710 0.0307250167 139.3042
36 -231.5321116046 0.341E-03 0.8420241157 0.0307141603 145.2074
39 -231.5321997683 0.343E-03 0.8426207237 0.0307300481 146.7530
41 -231.5320818257 0.337E-03 0.8415273414 0.0307250682 154.9112
42 -231.5320621332 0.329E-03 0.8414134898 0.0307230085 156.8340
43 -231.5320951746 0.323E-03 0.8415691211 0.0307330358 159.7541
44 -231.5322148656 0.308E-03 0.8420997626 0.0307607672 161.7864
45 -231.5321929688 0.302E-03 0.8415463324 0.0307716611 165.5722
47 -231.5321200197 0.311E-03 0.8408770013 0.0307626529 171.4009
48 -231.5322086901 0.317E-03 0.8416459328 0.0307718168 174.3880
50 -231.5322684997 0.317E-03 0.8421829588 0.0307747959 179.8878
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.466328 GB ] [ VIRT MEM : 10.016140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.941920 s ] [ CPU TIME: 29166.809288 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.466328 GB ] [ VIRT MEM : 10.016140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.942716 s ] [ CPU TIME: 29166.865999 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8136536162396729
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.37761619
# PT2 -0.15471551 0.00031747
# rPT2 -0.15009588 0.00030799
#
# E+PT2 -231.53233170 0.00031747
# E+rPT2 -231.52771207 0.00030799
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 5.745357334890212E-003
E = -231.377616191164
Variance = 0.842810216939082
PT norm = 0.175436269300605
PT2 = -0.154715511838090
rPT2 = -0.150095878221342
E+PT2 = -231.532331703002 +/- 3.174729822220632E-004
E+rPT2 = -231.527712069385 +/- 3.079935910242559E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.060043655319
Vee = 278.750627761135
Vecp = 0.000000000000000E+000
T = 231.051980728481
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1909 -231.56210160
-0.2476 -231.56677405
-0.3110 -231.56869917
-0.3739 -231.57003406
-0.4331 -231.57029004
-0.4837 -231.57073215
-0.5236 -231.57102609
=========== ===================
* Number of unique beta determinants 49242
* Number of unique alpha determinants 48335
.. >>>>> [ RES MEM : 4.546333 GB ] [ VIRT MEM : 10.090385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 425.723516 s ] [ CPU TIME: 29618.721383 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5801634006202221
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3776162303 0.005745 0.456E-02
2 -231.3960192250 0.001739 0.565E-03
3 -231.3966488244 0.001779 0.635E-04
4 -231.3968162312 0.002075 0.201E-04
5 -231.3968437426 0.002146 0.520E-06
6 -231.3968448953 0.002139 0.307E-07
7 -231.3968449692 0.002128 0.329E-08
8 -231.3968449757 0.002126 0.251E-09
9 -231.3968449763 0.002125 0.181E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.864952 GB ] [ VIRT MEM : 10.442394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.262413 s ] [ CPU TIME: 33347.700327 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.572021 GB ] [ VIRT MEM : 10.074707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 478.322344 s ] [ CPU TIME: 33352.005260 s ] <<<<< ..
* Energy of state 1 -231.3968449763015
* S^2 of state 1 0.2125017543571094E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.565071 GB ] [ VIRT MEM : 10.064449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.815411 s ] [ CPU TIME: 33428.040449 s ] <<<<< ..
* Number of generators 327677
.. >>>>> [ RES MEM : 4.565071 GB ] [ VIRT MEM : 10.064449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.816606 s ] [ CPU TIME: 33428.126844 s ] <<<<< ..
* Number of selectors 327677
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -231.3968449763015
.. >>>>> [ RES MEM : 4.604847 GB ] [ VIRT MEM : 10.104008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.932778 s ] [ CPU TIME: 33436.469869 s ] <<<<< ..
* Number of generators 327677
.. >>>>> [ RES MEM : 4.604847 GB ] [ VIRT MEM : 10.104008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 481.933941 s ] [ CPU TIME: 33436.553757 s ] <<<<< ..
* Number of selectors 327677
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 502793
* Number of fragmented tasks 31298
* Number of threads for PT2 72
* Memory (Gb) 3.557101710848510
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5375601637 0.738E-03 0.7958817979 0.0268461013 66.7342
4 -231.5373427614 0.549E-03 0.7942532854 0.0267872542 71.6434
5 -231.5363416096 0.116E-02 0.7900107834 0.0265160763 77.6921
6 -231.5364958729 0.926E-03 0.7909642630 0.0265335284 97.3051
9 -231.5364281998 0.651E-03 0.7873102021 0.0266053084 107.3659
10 -231.5363197489 0.591E-03 0.7864352918 0.0266000241 109.0341
11 -231.5363347046 0.533E-03 0.7869060843 0.0265972062 116.8771
12 -231.5361960585 0.506E-03 0.7863599196 0.0265672629 130.2191
15 -231.5361003408 0.450E-03 0.7847196316 0.0265944385 143.5564
18 -231.5363572130 0.457E-03 0.7867458593 0.0266247649 144.6991
19 -231.5365437766 0.472E-03 0.7878512817 0.0266489633 149.6561
20 -231.5364860516 0.451E-03 0.7871937349 0.0266397828 166.8982
22 -231.5364414386 0.416E-03 0.7872537222 0.0266210720 173.0690
24 -231.5364937667 0.382E-03 0.7871935152 0.0266422575 188.3139
25 -231.5365571702 0.372E-03 0.7880605399 0.0266381604 190.8996
26 -231.5366610659 0.372E-03 0.7884850836 0.0266675478 193.5009
27 -231.5367369722 0.366E-03 0.7888610301 0.0266846338 196.9591
29 -231.5369916480 0.357E-03 0.7911278811 0.0267079303 214.9610
31 -231.5368826140 0.350E-03 0.7903723868 0.0267028162 225.4351
32 -231.5368525626 0.340E-03 0.7904792400 0.0266881802 227.8734
35 -231.5367399252 0.321E-03 0.7895364494 0.0266728029 238.1660
36 -231.5366946543 0.315E-03 0.7890997166 0.0266702394 240.2723
37 -231.5367337481 0.309E-03 0.7893115760 0.0266783323 255.7142
39 -231.5367305175 0.286E-03 0.7890415262 0.0266892956 262.5541
41 -231.5368140013 0.279E-03 0.7896349526 0.0267015409 271.9917
42 -231.5367839663 0.274E-03 0.7893541346 0.0266975489 274.6781
43 -231.5367654082 0.268E-03 0.7893290216 0.0266928777 284.6910
45 -231.5366426395 0.274E-03 0.7886599536 0.0266679686 290.1601
48 -231.5366660332 0.277E-03 0.7886004078 0.0266833707 298.6678
50 -231.5366299617 0.268E-03 0.7885611945 0.0266682719 303.0070
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.347969 GB ] [ VIRT MEM : 10.272667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 786.996745 s ] [ CPU TIME: 55230.209119 s ] <<<<< ..
* Number of generators 327677
.. >>>>> [ RES MEM : 5.347969 GB ] [ VIRT MEM : 10.272667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 786.997888 s ] [ CPU TIME: 55230.291585 s ] <<<<< ..
* Number of selectors 327677
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8321483044372169
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.39684498
# PT2 -0.13970004 0.00027649
# rPT2 -0.13607280 0.00026931
#
# E+PT2 -231.53654502 0.00027649
# E+rPT2 -231.53291778 0.00026931
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.125017543571094E-003
E = -231.396844976301
Variance = 0.788005056879011
PT norm = 0.163268524204638
PT2 = -0.139700042650121
rPT2 = -0.136072802876706
E+PT2 = -231.536545018952 +/- 2.764891747855805E-004
E+rPT2 = -231.532917779178 +/- 2.693102755334699E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.078467422913
Vee = 278.729964594684
Vecp = 0.000000000000000E+000
T = 231.071838877389
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1501 -231.58343134
-0.1909 -231.56724496
-0.2476 -231.56834207
-0.3110 -231.56931474
-0.3739 -231.57021075
-0.4331 -231.57038100
-0.4837 -231.57071842
=========== ===================
* Number of unique beta determinants 94263
* Number of unique alpha determinants 93062
.. >>>>> [ RES MEM : 5.438198 GB ] [ VIRT MEM : 10.358536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 799.541095 s ] [ CPU TIME: 56130.521730 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.147732734680176
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3968450194 0.002125 0.123E-02
2 -231.4017497632 0.002348 0.393E-03
3 -231.4021868885 0.002648 0.814E-04
4 -231.4024255670 0.003001 0.297E-04
5 -231.4024737594 0.003060 0.177E-05
6 -231.4024785991 0.002986 0.283E-06
7 -231.4024792398 0.002943 0.383E-07
8 -231.4024793458 0.002930 0.626E-08
9 -231.4024793612 0.002929 0.720E-09
10 -231.4024793627 0.002931 0.642E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.037109 GB ] [ VIRT MEM : 11.078266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 918.806577 s ] [ CPU TIME: 64524.654832 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.421894 GB ] [ VIRT MEM : 10.344368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 918.900123 s ] [ CPU TIME: 64531.140348 s ] <<<<< ..
* Energy of state 1 -231.4024793627027
* S^2 of state 1 0.2930570919888855E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.425854 GB ] [ VIRT MEM : 10.344368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 926.039697 s ] [ CPU TIME: 64658.642090 s ] <<<<< ..
* Number of generators 655350
.. >>>>> [ RES MEM : 5.425854 GB ] [ VIRT MEM : 10.344368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 926.041637 s ] [ CPU TIME: 64658.781695 s ] <<<<< ..
* Number of selectors 655350
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -231.4024793627027
.. >>>>> [ RES MEM : 5.503120 GB ] [ VIRT MEM : 10.422989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 926.343277 s ] [ CPU TIME: 64680.443000 s ] <<<<< ..
* Number of generators 655350
.. >>>>> [ RES MEM : 5.503120 GB ] [ VIRT MEM : 10.422989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 926.345145 s ] [ CPU TIME: 64680.577366 s ] <<<<< ..
* Number of selectors 655350
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 995686
* Number of fragmented tasks 33208
* Number of threads for PT2 72
* Memory (Gb) 7.107228705659509
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5376951251 0.951E-03 0.7813561864 0.0253122229 105.4648
4 -231.5382564167 0.864E-03 0.7870076914 0.0252758921 135.2997
6 -231.5374800874 0.772E-03 0.7762756323 0.0252861461 147.4908
7 -231.5382891272 0.106E-02 0.7828062077 0.0253845182 157.9579
9 -231.5383068283 0.988E-03 0.7814786270 0.0254040427 182.3208
10 -231.5384837647 0.899E-03 0.7817911481 0.0254510744 188.0635
13 -231.5380068285 0.743E-03 0.7772736933 0.0253982180 200.0748
14 -231.5380917961 0.692E-03 0.7774716906 0.0254160127 227.6538
16 -231.5381046038 0.602E-03 0.7761791825 0.0254555587 231.8209
17 -231.5381244899 0.566E-03 0.7753800424 0.0254808139 236.4183
18 -231.5383849877 0.595E-03 0.7762816169 0.0255564260 252.7347
19 -231.5382754037 0.554E-03 0.7754847494 0.0255398718 255.5048
20 -231.5382294578 0.527E-03 0.7752871733 0.0255294408 257.2473
21 -231.5382698677 0.503E-03 0.7742586936 0.0255808368 267.6018
22 -231.5384516613 0.513E-03 0.7756704127 0.0256031526 283.6419
24 -231.5384847470 0.475E-03 0.7766188410 0.0255895508 296.5586
26 -231.5382191927 0.488E-03 0.7755740211 0.0255334824 301.3896
27 -231.5382493226 0.470E-03 0.7757345454 0.0255383493 324.7699
29 -231.5382178758 0.446E-03 0.7752080002 0.0255427245 345.1510
31 -231.5383000022 0.418E-03 0.7751941679 0.0255677344 352.9019
32 -231.5382535241 0.407E-03 0.7746997657 0.0255641011 366.5689
33 -231.5382276060 0.395E-03 0.7746661235 0.0255542691 380.3348
34 -231.5380500459 0.423E-03 0.7737569222 0.0255150217 387.4408
37 -231.5379640155 0.407E-03 0.7732647968 0.0254985226 404.4338
38 -231.5378897914 0.403E-03 0.7729379600 0.0254817956 409.6211
39 -231.5378984721 0.393E-03 0.7730823816 0.0254802898 412.3889
40 -231.5378840500 0.383E-03 0.7729176793 0.0254765357 417.3508
41 -231.5378258591 0.378E-03 0.7719916238 0.0254850957 426.0608
42 -231.5379069838 0.387E-03 0.7726074333 0.0254931764 455.7207
43 -231.5379497333 0.380E-03 0.7727616685 0.0255030231 457.5455
45 -231.5381411758 0.399E-03 0.7736763184 0.0255403328 464.9416
46 -231.5381157082 0.391E-03 0.7733849210 0.0255392325 466.8308
47 -231.5379615073 0.413E-03 0.7725391602 0.0255124254 473.9708
49 -231.5378948720 0.416E-03 0.7719305429 0.0255058126 475.4619
50 -231.5379313841 0.398E-03 0.7715292992 0.0255364312 504.9078
51 -231.5379961446 0.395E-03 0.7721681042 0.0255418189 507.4444
52 -231.5379544972 0.390E-03 0.7719959489 0.0255299331 511.9232
53 -231.5379747776 0.383E-03 0.7721574650 0.0255337874 514.3998
54 -231.5379140655 0.380E-03 0.7716991604 0.0255243147 523.7479
55 -231.5379650588 0.377E-03 0.7720588265 0.0255315541 532.1866
60 -231.5379310396 0.347E-03 0.7714241962 0.0255421325 546.5318
62 -231.5379590783 0.338E-03 0.7715759468 0.0255464231 547.8438
63 -231.5379815897 0.334E-03 0.7717670784 0.0255483937 553.2609
64 -231.5379757485 0.328E-03 0.7717506728 0.0255461533 570.7634
65 -231.5378918359 0.334E-03 0.7711897955 0.0255331330 574.9358
69 -231.5379444109 0.324E-03 0.7716193833 0.0255342795 576.4778
70 -231.5379455882 0.320E-03 0.7715171261 0.0255373140 584.3379
71 -231.5379315490 0.315E-03 0.7714484059 0.0255330879 588.5228
73 -231.5379904467 0.313E-03 0.7717181750 0.0255455098 604.5625
74 -231.5379702640 0.309E-03 0.7715452161 0.0255423932 612.9209
77 -231.5381566742 0.321E-03 0.7727187194 0.0255749134 634.7129
79 -231.5381867707 0.314E-03 0.7731002437 0.0255758008 645.8208
80 -231.5381739340 0.310E-03 0.7730924600 0.0255716667 648.8188
82 -231.5381925656 0.304E-03 0.7732223930 0.0255709116 664.0658
84 -231.5382488457 0.306E-03 0.7736143050 0.0255804926 678.5179
85 -231.5382801920 0.304E-03 0.7737945278 0.0255860194 682.6115
87 -231.5382471676 0.298E-03 0.7737250862 0.0255786660 694.6935
89 -231.5382636546 0.292E-03 0.7737072302 0.0255854279 702.8893
91 -231.5381917259 0.290E-03 0.7734109482 0.0255687942 715.3888
92 -231.5382034966 0.287E-03 0.7736075436 0.0255681961 718.2317
93 -231.5381884096 0.284E-03 0.7735479171 0.0255646761 726.4389
95 -231.5381978406 0.280E-03 0.7737103404 0.0255630787 729.7948
97 -231.5381880416 0.272E-03 0.7736838504 0.0255615573 740.9074
101 -231.5382832350 0.271E-03 0.7741092319 0.0255836765 742.2299
102 -231.5382516668 0.270E-03 0.7737013398 0.0255851452 745.5599
103 -231.5382302565 0.269E-03 0.7734574741 0.0255842113 764.7953
104 -231.5382224824 0.266E-03 0.7736096822 0.0255773522 781.1682
107 -231.5382131581 0.261E-03 0.7734615284 0.0255777212 782.4658
109 -231.5382693255 0.263E-03 0.7738961140 0.0255846717 784.7254
112 -231.5382978146 0.260E-03 0.7740728039 0.0255898920 798.9505
113 -231.5382929788 0.258E-03 0.7740900653 0.0255892025 804.4668
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.340313 GB ] [ VIRT MEM : 10.926384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1733.663632 s ] [ CPU TIME: 122410.499526 s ] <<<<< ..
* Number of generators 655350
.. >>>>> [ RES MEM : 6.340313 GB ] [ VIRT MEM : 10.926384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1733.665487 s ] [ CPU TIME: 122410.631516 s ] <<<<< ..
* Number of selectors 655350
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8370473829325514
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.40247936
# PT2 -0.13581362 0.00025805
# rPT2 -0.13242497 0.00025161
#
# E+PT2 -231.53829298 0.00025805
# E+rPT2 -231.53490433 0.00025161
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.930570919888855E-003
E = -231.402479362703
Variance = 0.774090065340307
PT norm = 0.159966254268533
PT2 = -0.135813616096227
rPT2 = -0.132424966804001
E+PT2 = -231.538292978799 +/- 2.580491445056731E-004
E+rPT2 = -231.534904329507 +/- 2.516106291636678E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.087207568346
Vee = 278.720997668265
Vecp = 0.000000000000000E+000
T = 231.083911562838
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1361 -231.60702074
-0.1501 -231.58724432
-0.1909 -231.57011782
-0.2476 -231.56978373
-0.3110 -231.57019870
-0.3739 -231.57078787
-0.4331 -231.57084597
=========== ===================
* Number of unique beta determinants 189804
* Number of unique alpha determinants 187472
.. >>>>> [ RES MEM : 5.955811 GB ] [ VIRT MEM : 10.688389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1763.978631 s ] [ CPU TIME: 124501.689522 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.299116302281618
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4024793636 0.002931 0.663E-03
2 -231.4051778981 0.003293 0.935E-04
3 -231.4052783501 0.003425 0.167E-04
4 -231.4053183574 0.003653 0.584E-05
5 -231.4053288535 0.003752 0.460E-06
6 -231.4053301349 0.003743 0.156E-06
7 -231.4053304161 0.003734 0.158E-07
8 -231.4053304537 0.003731 0.171E-08
9 -231.4053304577 0.003729 0.198E-09
10 -231.4053304583 0.003728 0.298E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.704346 GB ] [ VIRT MEM : 11.662376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2043.130751 s ] [ CPU TIME: 143888.948569 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.474075 GB ] [ VIRT MEM : 10.196056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2043.286651 s ] [ CPU TIME: 143894.952986 s ] <<<<< ..
* Energy of state 1 -231.4053304583277
* S^2 of state 1 0.3727960259263549E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.481037 GB ] [ VIRT MEM : 10.205845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2057.478748 s ] [ CPU TIME: 144101.856863 s ] <<<<< ..
* Number of generators 1310705
.. >>>>> [ RES MEM : 5.481037 GB ] [ VIRT MEM : 10.205845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2057.482177 s ] [ CPU TIME: 144102.103373 s ] <<<<< ..
* Number of selectors 1310705
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -231.4053304583277
.. >>>>> [ RES MEM : 5.595325 GB ] [ VIRT MEM : 10.321056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2058.159062 s ] [ CPU TIME: 144149.879096 s ] <<<<< ..
* Number of generators 1310705
.. >>>>> [ RES MEM : 5.595325 GB ] [ VIRT MEM : 10.321056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2058.162332 s ] [ CPU TIME: 144150.114193 s ] <<<<< ..
* Number of selectors 1310705
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1878228
* Number of fragmented tasks 34089
* Number of threads for PT2 72
* Memory (Gb) 14.20748293902725
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5400579772 0.417E-02 0.7712093237 0.0252345744 179.7663
4 -231.5399504661 0.279E-02 0.7749599122 0.0250754473 258.7492
7 -231.5405350566 0.159E-02 0.7759723101 0.0252477018 320.3651
10 -231.5390157232 0.137E-02 0.7664463628 0.0249897294 342.6552
13 -231.5387363490 0.106E-02 0.7632972835 0.0249998560 378.0201
14 -231.5389107621 0.999E-03 0.7642278534 0.0250496623 395.1161
15 -231.5389617448 0.930E-03 0.7650598774 0.0250442882 396.3081
16 -231.5389911337 0.830E-03 0.7649806514 0.0250668706 438.6711
18 -231.5391947416 0.809E-03 0.7664623465 0.0250983215 459.3001
19 -231.5391970513 0.765E-03 0.7668775412 0.0250868434 490.6822
22 -231.5392212862 0.672E-03 0.7675327757 0.0250664240 499.8431
23 -231.5391295174 0.648E-03 0.7671313484 0.0250436087 507.9691
24 -231.5391583886 0.621E-03 0.7670417569 0.0250536734 522.9601
25 -231.5391312831 0.596E-03 0.7672764272 0.0250352137 538.2448
26 -231.5388780140 0.627E-03 0.7656489683 0.0249947547 567.9382
28 -231.5389472239 0.573E-03 0.7661695775 0.0249968417 578.3991
29 -231.5393709760 0.699E-03 0.7683089964 0.0250841014 617.5461
31 -231.5393099611 0.658E-03 0.7679907459 0.0250818743 625.4991
32 -231.5393242130 0.637E-03 0.7680974154 0.0250846766 660.3984
34 -231.5391588611 0.613E-03 0.7672174095 0.0250520275 674.6712
35 -231.5392787360 0.607E-03 0.7679283421 0.0250733912 689.6961
36 -231.5394047446 0.604E-03 0.7691286539 0.0250806642 715.4741
37 -231.5393403934 0.601E-03 0.7687395961 0.0250681186 727.0551
40 -231.5392483120 0.559E-03 0.7677265509 0.0250742085 733.2129
41 -231.5392840208 0.546E-03 0.7680898136 0.0250748391 765.1591
42 -231.5393930661 0.544E-03 0.7692187372 0.0250812943 795.3384
43 -231.5394449094 0.534E-03 0.7694000656 0.0250936319 808.7864
45 -231.5395331672 0.514E-03 0.7700015457 0.0251098237 813.4828
47 -231.5394083720 0.501E-03 0.7692405732 0.0250912386 836.0431
48 -231.5393788737 0.476E-03 0.7687215094 0.0250952966 847.5648
49 -231.5393416942 0.468E-03 0.7687085749 0.0250794399 859.2561
50 -231.5393620888 0.459E-03 0.7685168024 0.0250912825 867.0411
51 -231.5392957531 0.455E-03 0.7681715957 0.0250786131 877.5421
53 -231.5393687530 0.448E-03 0.7690177361 0.0250797690 890.3881
54 -231.5394025130 0.441E-03 0.7690904004 0.0250885084 899.9141
55 -231.5394229524 0.434E-03 0.7693039093 0.0250892425 926.9522
58 -231.5394931118 0.405E-03 0.7697192288 0.0250975931 957.3840
61 -231.5394944830 0.387E-03 0.7696760545 0.0250976795 963.4421
63 -231.5395132209 0.375E-03 0.7699711608 0.0250935184 995.5957
65 -231.5394900696 0.364E-03 0.7697319914 0.0250921598 1017.7861
69 -231.5393625220 0.349E-03 0.7688671461 0.0250719593 1050.2251
74 -231.5392557307 0.331E-03 0.7683312017 0.0250464517 1081.6969
75 -231.5392771226 0.327E-03 0.7683148849 0.0250547935 1093.8611
77 -231.5392176820 0.321E-03 0.7678723209 0.0250467399 1094.9492
78 -231.5392574493 0.320E-03 0.7681072995 0.0250557581 1104.6552
80 -231.5392131355 0.316E-03 0.7678392768 0.0250472566 1133.0002
81 -231.5392343542 0.317E-03 0.7680443064 0.0250472964 1159.1451
84 -231.5391777426 0.310E-03 0.7674073288 0.0250468628 1183.7783
86 -231.5392487396 0.308E-03 0.7678421672 0.0250590598 1198.4061
87 -231.5392155838 0.307E-03 0.7674736559 0.0250596097 1206.2731
91 -231.5392089120 0.307E-03 0.7675062219 0.0250551911 1223.4591
93 -231.5391720347 0.302E-03 0.7672626701 0.0250491437 1257.7061
97 -231.5391290643 0.279E-03 0.7669520171 0.0250428573 1274.9541
98 -231.5391043179 0.277E-03 0.7668657449 0.0250365805 1288.8061
100 -231.5391746273 0.280E-03 0.7671829723 0.0250525613 1306.2811
101 -231.5391583353 0.277E-03 0.7670082920 0.0250515971 1316.7081
103 -231.5391116717 0.274E-03 0.7667007850 0.0250449951 1318.2811
104 -231.5390811064 0.273E-03 0.7664579138 0.0250417136 1319.7942
105 -231.5391030995 0.271E-03 0.7665351778 0.0250480838 1349.1561
110 -231.5391124058 0.258E-03 0.7663738638 0.0250579342 1356.0032
111 -231.5390549639 0.262E-03 0.7660072450 0.0250488109 1376.8637
113 -231.5390639508 0.258E-03 0.7660304233 0.0250513721 1383.5174
114 -231.5390644620 0.255E-03 0.7660604029 0.0250515290 1401.0137
115 -231.5390515054 0.253E-03 0.7659628476 0.0250498237 1420.0895
118 -231.5390261112 0.247E-03 0.7658284948 0.0250466234 1421.5902
120 -231.5391054719 0.251E-03 0.7662386537 0.0250632672 1447.6200
122 -231.5391085243 0.247E-03 0.7663092078 0.0250624768 1471.0940
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.565502 GB ] [ VIRT MEM : 11.173321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3534.701933 s ] [ CPU TIME: 249707.404577 s ] <<<<< ..
* Number of generators 1310705
.. >>>>> [ RES MEM : 6.565502 GB ] [ VIRT MEM : 11.173321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3534.705221 s ] [ CPU TIME: 249707.637821 s ] <<<<< ..
* Number of selectors 1310705
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8395998220744089
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.40533046
# PT2 -0.13376967 0.00024504
# rPT2 -0.13049911 0.00023905
#
# E+PT2 -231.53910013 0.00024504
# E+rPT2 -231.53582957 0.00023905
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.727960259263549E-003
E = -231.405330458328
Variance = 0.766215009288949
PT norm = 0.158309666381159
PT2 = -0.133769674377772
rPT2 = -0.130499112094128
E+PT2 = -231.539100132705 +/- 2.450426856168122E-004
E+rPT2 = -231.535829570422 +/- 2.390515865938896E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.090654902345
Vee = 278.715430291346
Vecp = 0.000000000000000E+000
T = 231.090075178132
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1324 -231.59852543
-0.1361 -231.60441663
-0.1501 -231.58892007
-0.1909 -231.57179822
-0.2476 -231.57075406
-0.3110 -231.57085960
-0.3739 -231.57126603
=========== ===================
* Number of unique beta determinants 387299
* Number of unique alpha determinants 383005
.. >>>>> [ RES MEM : 6.202122 GB ] [ VIRT MEM : 11.227173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3604.013879 s ] [ CPU TIME: 254580.585370 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.620828434824944
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4053304607 0.003728 0.249E-03
2 -231.4063710769 0.003973 0.105E-04
3 -231.4063840549 0.003960 0.166E-05
4 -231.4063867983 0.003975 0.334E-06
5 -231.4063874130 0.003990 0.300E-07
6 -231.4063874630 0.003991 0.347E-08
7 -231.4063874691 0.003991 0.425E-09
8 -231.4063874703 0.003991 0.836E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.344589 GB ] [ VIRT MEM : 14.072182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4135.601281 s ] [ CPU TIME: 291533.233219 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.118114 GB ] [ VIRT MEM : 11.141018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4135.849282 s ] [ CPU TIME: 291539.853640 s ] <<<<< ..
* Energy of state 1 -231.4063874702531
* S^2 of state 1 0.3991133235696886E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.125492 GB ] [ VIRT MEM : 11.147366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4164.611502 s ] [ CPU TIME: 291900.571689 s ] <<<<< ..
* Number of generators 2621389
.. >>>>> [ RES MEM : 6.125492 GB ] [ VIRT MEM : 11.147366 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4164.617815 s ] [ CPU TIME: 291901.025506 s ] <<<<< ..
* Number of selectors 2621389
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -231.4063874702531
.. >>>>> [ RES MEM : 6.411793 GB ] [ VIRT MEM : 11.432983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4166.203118 s ] [ CPU TIME: 291999.147721 s ] <<<<< ..
* Number of generators 2621389
.. >>>>> [ RES MEM : 6.411793 GB ] [ VIRT MEM : 11.432983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4166.209331 s ] [ CPU TIME: 291999.595517 s ] <<<<< ..
* Number of selectors 2621389
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3596041
* Number of fragmented tasks 34250
* Number of threads for PT2 72
* Memory (Gb) 28.40795392554253
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5390607856 0.416E-02 0.7630514506 0.0247489693 281.6006
4 -231.5379942725 0.307E-02 0.7552946921 0.0246116543 335.2566
5 -231.5382993148 0.234E-02 0.7557881255 0.0246947744 440.0776
6 -231.5384891914 0.190E-02 0.7550514227 0.0247836170 452.3579
7 -231.5382963266 0.160E-02 0.7559038647 0.0246825779 484.8182
8 -231.5392712014 0.171E-02 0.7630524689 0.0248034820 563.7749
9 -231.5390289839 0.152E-02 0.7627752664 0.0247285878 594.5790
11 -231.5387321755 0.124E-02 0.7597381095 0.0247120651 617.7212
12 -231.5390989163 0.119E-02 0.7608757173 0.0248125904 659.5332
13 -231.5386946706 0.117E-02 0.7582215337 0.0247374038 702.2792
14 -231.5387166542 0.108E-02 0.7567741178 0.0247922726 733.2611
15 -231.5388293910 0.101E-02 0.7573288609 0.0248260485 746.3462
17 -231.5389868817 0.920E-03 0.7583608179 0.0248651697 748.8940
18 -231.5392250374 0.900E-03 0.7595764035 0.0249041244 837.6792
19 -231.5390380430 0.872E-03 0.7586823493 0.0248707040 889.1850
21 -231.5392516256 0.847E-03 0.7609227734 0.0248731531 901.2031
22 -231.5392606816 0.807E-03 0.7619229081 0.0248396810 925.0183
23 -231.5392886657 0.771E-03 0.7621259247 0.0248435544 970.5215
24 -231.5392768908 0.738E-03 0.7617336481 0.0248516575 990.2240
25 -231.5394489469 0.728E-03 0.7632117842 0.0248663166 1053.4162
27 -231.5394540818 0.688E-03 0.7634263006 0.0248648460 1095.5101
28 -231.5393405120 0.658E-03 0.7626274049 0.0248522741 1110.2210
29 -231.5393853908 0.637E-03 0.7624720509 0.0248726980 1134.6636
30 -231.5394643798 0.620E-03 0.7630883501 0.0248825063 1207.1499
32 -231.5393718536 0.590E-03 0.7626185530 0.0248658083 1235.4629
33 -231.5394026717 0.573E-03 0.7626177431 0.0248756162 1279.9096
34 -231.5393838377 0.556E-03 0.7625164089 0.0248728315 1299.4915
35 -231.5394064052 0.540E-03 0.7626431962 0.0248798116 1307.5989
36 -231.5393669748 0.526E-03 0.7623744050 0.0248725404 1388.3761
37 -231.5393739118 0.512E-03 0.7623495087 0.0248770345 1393.5502
39 -231.5393632177 0.527E-03 0.7620877176 0.0248831515 1419.8396
40 -231.5393699440 0.514E-03 0.7618778519 0.0248914122 1453.5210
41 -231.5393579418 0.501E-03 0.7617580476 0.0248919068 1496.0749
43 -231.5394623578 0.485E-03 0.7626316227 0.0249047503 1574.2149
44 -231.5393867418 0.480E-03 0.7620775332 0.0248963692 1583.2709
45 -231.5392938905 0.479E-03 0.7616775802 0.0248791692 1605.4213
47 -231.5392604677 0.461E-03 0.7624055676 0.0248468449 1629.0820
48 -231.5394031280 0.438E-03 0.7634754684 0.0248684239 1655.0820
49 -231.5393684255 0.431E-03 0.7633760953 0.0248581263 1676.3749
50 -231.5393859149 0.422E-03 0.7636165108 0.0248560776 1712.5639
51 -231.5394019869 0.414E-03 0.7639028614 0.0248530027 1758.0320
52 -231.5393051841 0.417E-03 0.7632625103 0.0248374759 1768.9014
55 -231.5392864329 0.422E-03 0.7637460627 0.0248178862 1787.6429
56 -231.5392288831 0.418E-03 0.7635264582 0.0248032373 1803.9406
58 -231.5392681500 0.415E-03 0.7636899407 0.0248115588 1832.6449
60 -231.5392786011 0.401E-03 0.7634703101 0.0248229184 1861.9189
62 -231.5393834851 0.399E-03 0.7642142810 0.0248388421 1897.1797
63 -231.5393981291 0.393E-03 0.7642389260 0.0248423314 1908.4780
64 -231.5394154963 0.387E-03 0.7643097598 0.0248457158 1921.8740
65 -231.5392864505 0.402E-03 0.7636278945 0.0248218023 1939.3361
67 -231.5392481248 0.392E-03 0.7631797790 0.0248223099 1948.9679
68 -231.5392840832 0.388E-03 0.7635055121 0.0248244190 1959.3051
69 -231.5392206768 0.392E-03 0.7633606908 0.0248086926 2023.0322
70 -231.5391541063 0.392E-03 0.7628373634 0.0248010945 2027.6925
71 -231.5391172665 0.388E-03 0.7625050221 0.0247975372 2058.0089
72 -231.5391148896 0.383E-03 0.7624354247 0.0247972988 2076.3298
74 -231.5391573658 0.375E-03 0.7626592939 0.0248052444 2120.1719
76 -231.5391717206 0.366E-03 0.7627444492 0.0248060073 2134.5711
77 -231.5391542647 0.361E-03 0.7625397938 0.0248065478 2157.7139
79 -231.5391921649 0.361E-03 0.7628832214 0.0248115539 2163.1914
80 -231.5391664183 0.357E-03 0.7627428804 0.0248058583 2250.9029
84 -231.5392752687 0.348E-03 0.7636219638 0.0248198280 2310.4539
87 -231.5393869415 0.342E-03 0.7641406428 0.0248427518 2322.2171
89 -231.5394394119 0.339E-03 0.7644172652 0.0248519704 2379.5825
92 -231.5394486516 0.328E-03 0.7645871041 0.0248488124 2414.7249
93 -231.5394183776 0.320E-03 0.7643597874 0.0248439966 2423.2659
96 -231.5394336476 0.319E-03 0.7643034885 0.0248499550 2446.2059
97 -231.5393939603 0.318E-03 0.7639170601 0.0248471029 2478.5289
98 -231.5393970109 0.315E-03 0.7639049788 0.0248485079 2499.6219
100 -231.5393901171 0.309E-03 0.7638000337 0.0248483436 2510.1554
103 -231.5393907202 0.302E-03 0.7639719930 0.0248440386 2560.4506
104 -231.5394738338 0.311E-03 0.7644782827 0.0248581373 2610.0352
107 -231.5394997942 0.304E-03 0.7644568306 0.0248661745 2647.2598
111 -231.5394251205 0.294E-03 0.7640597592 0.0248525483 2691.5700
113 -231.5394377717 0.289E-03 0.7642377773 0.0248513515 2712.6868
114 -231.5394308806 0.287E-03 0.7641619646 0.0248504750 2724.6089
115 -231.5394333339 0.284E-03 0.7641259401 0.0248523179 2730.8690
117 -231.5394693277 0.280E-03 0.7642475063 0.0248598381 2751.8649
120 -231.5394921879 0.275E-03 0.7643085504 0.0248655538 2817.4149
122 -231.5395030218 0.271E-03 0.7643672877 0.0248686685 2826.0089
124 -231.5394847540 0.268E-03 0.7642975614 0.0248641553 2902.9306
126 -231.5394863271 0.264E-03 0.7642742430 0.0248647310 2938.5609
127 -231.5395147271 0.264E-03 0.7643930568 0.0248719402 2957.9917
131 -231.5395240415 0.257E-03 0.7644105525 0.0248739991 2983.7968
134 -231.5395368593 0.252E-03 0.7646560102 0.0248713579 2998.1649
136 -231.5394994803 0.254E-03 0.7644665791 0.0248635992 3002.3039
137 -231.5394869793 0.252E-03 0.7644023642 0.0248611484 3080.0812
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.293392 GB ] [ VIRT MEM : 12.441021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7257.230965 s ] [ CPU TIME: 512698.061986 s ] <<<<< ..
* Number of generators 2621389
.. >>>>> [ RES MEM : 8.293392 GB ] [ VIRT MEM : 12.441021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7257.237045 s ] [ CPU TIME: 512698.498977 s ] <<<<< ..
* Number of selectors 2621389
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8404363369616332
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.40638747
# PT2 -0.13311946 0.00024953
# rPT2 -0.12989001 0.00024347
#
# E+PT2 -231.53950693 0.00024953
# E+rPT2 -231.53627748 0.00024347
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.991133235696886E-003
E = -231.406387470253
Variance = 0.764591221178086
PT norm = 0.157680079834343
PT2 = -0.133119462169634
rPT2 = -0.129890005967152
E+PT2 = -231.539506932423 +/- 2.495257142745992E-004
E+rPT2 = -231.536277476220 +/- 2.434722615900035E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.091977215719
Vee = 278.713596668043
Vecp = 0.000000000000000E+000
T = 231.092174102883
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1305 -231.63179201
-0.1324 -231.60466156
-0.1361 -231.60568172
-0.1501 -231.59021316
-0.1909 -231.57294242
-0.2476 -231.57146483
-0.3110 -231.57137261
=========== ===================
* Number of unique beta determinants 727671
* Number of unique alpha determinants 724967
.. >>>>> [ RES MEM : 7.916222 GB ] [ VIRT MEM : 13.366196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7449.307711 s ] [ CPU TIME: 526081.370202 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.102902650833130
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4063874703 0.003991 0.253E-03
2 -231.4075016576 0.004335 0.787E-05
3 -231.4075116518 0.004360 0.132E-05
4 -231.4075139224 0.004401 0.259E-06
5 -231.4075145580 0.004436 0.438E-07
6 -231.4075146483 0.004442 0.945E-08
7 -231.4075146650 0.004444 0.140E-08
8 -231.4075146689 0.004443 0.198E-09
9 -231.4075146693 0.004443 0.207E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.288517 GB ] [ VIRT MEM : 18.904682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9144.848536 s ] [ CPU TIME: 643590.848780 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.444942 GB ] [ VIRT MEM : 12.887089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9145.322431 s ] [ CPU TIME: 643597.776318 s ] <<<<< ..
* Energy of state 1 -231.4075146693356
* S^2 of state 1 0.4442938795669692E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.483448 GB ] [ VIRT MEM : 12.945629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9203.144585 s ] [ CPU TIME: 644244.523357 s ] <<<<< ..
* Number of generators 5242711
.. >>>>> [ RES MEM : 7.483448 GB ] [ VIRT MEM : 12.945629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9203.156343 s ] [ CPU TIME: 644245.368018 s ] <<<<< ..
* Number of selectors 5242711
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -231.4075146693356
.. >>>>> [ RES MEM : 8.390373 GB ] [ VIRT MEM : 13.853348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9206.696307 s ] [ CPU TIME: 644435.093279 s ] <<<<< ..
* Number of generators 5242711
.. >>>>> [ RES MEM : 8.390373 GB ] [ VIRT MEM : 13.853348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9206.707486 s ] [ CPU TIME: 644435.104374 s ] <<<<< ..
* Number of selectors 5242711
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6903607
* Number of fragmented tasks 34467
* Number of threads for PT2 72
* Memory (Gb) 41.48091771069914
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5418173701 0.303E-02 0.7749034974 0.0249924317 650.1647
4 -231.5409575502 0.226E-02 0.7716854423 0.0247880817 766.4204
5 -231.5407202285 0.172E-02 0.7703471389 0.0247159849 833.0354
6 -231.5407296992 0.139E-02 0.7678636834 0.0248030267 937.4414
7 -231.5405658867 0.118E-02 0.7671880099 0.0247485778 1018.7325
8 -231.5406768465 0.103E-02 0.7682835201 0.0247456610 1164.9407
9 -231.5408488670 0.917E-03 0.7691298020 0.0247815099 1295.3326
10 -231.5405669291 0.867E-03 0.7676108171 0.0247239948 1297.6834
11 -231.5402696120 0.840E-03 0.7666461110 0.0246433607 1403.4105
12 -231.5402384039 0.765E-03 0.7663445140 0.0246461631 1471.3914
13 -231.5403416618 0.710E-03 0.7674044771 0.0246507306 1659.5134
14 -231.5402172601 0.669E-03 0.7663135341 0.0246416149 1691.7443
15 -231.5401889169 0.622E-03 0.7653371603 0.0246664613 1761.6864
16 -231.5399715819 0.600E-03 0.7634389094 0.0246494927 1773.0938
17 -231.5398370615 0.579E-03 0.7628940188 0.0246187544 1837.5955
18 -231.5398010905 0.547E-03 0.7631838849 0.0245976231 1930.8194
19 -231.5397296486 0.522E-03 0.7625198991 0.0245911621 2000.4134
20 -231.5397371729 0.495E-03 0.7623687871 0.0245948792 2113.7434
21 -231.5397248440 0.470E-03 0.7622928804 0.0245900393 2154.7137
22 -231.5396853571 0.450E-03 0.7622464197 0.0245770447 2262.1399
23 -231.5395584000 0.449E-03 0.7611599106 0.0245635109 2273.6245
24 -231.5396359283 0.436E-03 0.7622982851 0.0245606876 2379.8454
25 -231.5396921037 0.422E-03 0.7624827977 0.0245767616 2468.3169
27 -231.5393434972 0.459E-03 0.7594375462 0.0245486220 2607.7216
28 -231.5393596357 0.442E-03 0.7596897262 0.0245484352 2652.2785
29 -231.5394240922 0.431E-03 0.7598885185 0.0245659556 2791.8493
30 -231.5395196134 0.428E-03 0.7600380999 0.0245980819 2906.1275
31 -231.5392235723 0.510E-03 0.7583490498 0.0245447128 2948.1988
32 -231.5394217790 0.533E-03 0.7594291199 0.0245821683 3019.8004
33 -231.5395233264 0.526E-03 0.7600691705 0.0246007531 3099.1324
34 -231.5395848229 0.514E-03 0.7600521375 0.0246234866 3183.6407
35 -231.5395614057 0.500E-03 0.7593445744 0.0246363138 3276.6460
36 -231.5395116994 0.488E-03 0.7590186234 0.0246278927 3286.6657
37 -231.5395646597 0.477E-03 0.7594196828 0.0246350024 3363.9359
38 -231.5395257407 0.474E-03 0.7592329241 0.0246269353 3384.9065
39 -231.5394811126 0.464E-03 0.7586752861 0.0246250512 3456.8804
40 -231.5395942239 0.466E-03 0.7593249638 0.0246473705 3539.4894
41 -231.5397054004 0.468E-03 0.7599846346 0.0246662857 3626.3558
42 -231.5396934623 0.457E-03 0.7599829480 0.0246608225 3704.1947
43 -231.5396162697 0.453E-03 0.7593376667 0.0246526585 3808.5365
45 -231.5395715514 0.445E-03 0.7592086318 0.0246437536 3900.7405
47 -231.5393283739 0.473E-03 0.7579966155 0.0245943106 4008.9474
48 -231.5393251202 0.467E-03 0.7578343782 0.0245966971 4053.5315
49 -231.5392986885 0.458E-03 0.7579242825 0.0245828737 4116.0059
50 -231.5392471071 0.451E-03 0.7575863768 0.0245743941 4199.9964
51 -231.5392764482 0.443E-03 0.7576908358 0.0245815443 4267.3519
52 -231.5392748063 0.435E-03 0.7579124992 0.0245757668 4282.7263
53 -231.5393382991 0.431E-03 0.7584422152 0.0245809315 4319.3124
54 -231.5393662192 0.424E-03 0.7585707663 0.0245863871 4401.5125
55 -231.5393530726 0.416E-03 0.7583798766 0.0245857602 4440.6023
56 -231.5393450289 0.409E-03 0.7584884698 0.0245796956 4451.7924
58 -231.5394993212 0.395E-03 0.7593837354 0.0246141955 4533.7135
60 -231.5397261920 0.414E-03 0.7607465399 0.0246519354 4552.0195
61 -231.5397705633 0.410E-03 0.7610018078 0.0246616313 4629.2984
62 -231.5398693608 0.415E-03 0.7614712160 0.0246829832 4684.4763
63 -231.5398237022 0.411E-03 0.7611630086 0.0246758704 4824.5942
67 -231.5397940574 0.400E-03 0.7608817022 0.0246766352 4839.4845
68 -231.5398306754 0.396E-03 0.7611973065 0.0246801718 4887.6865
69 -231.5398927359 0.395E-03 0.7614105449 0.0246964493 4977.8774
70 -231.5400215828 0.421E-03 0.7618338599 0.0247320806 5009.3985
71 -231.5399870124 0.416E-03 0.7617445156 0.0247228544 5048.2689
72 -231.5399871655 0.411E-03 0.7617500844 0.0247233661 5081.2402
73 -231.5399468800 0.407E-03 0.7613849276 0.0247198200 5101.2694
74 -231.5399324953 0.402E-03 0.7613230805 0.0247164048 5160.1603
75 -231.5399451361 0.396E-03 0.7613039185 0.0247206028 5186.0495
76 -231.5398986294 0.394E-03 0.7610766774 0.0247100760 5216.6044
77 -231.5398641743 0.390E-03 0.7606943510 0.0247086365 5297.1020
78 -231.5398187245 0.388E-03 0.7603367789 0.0247039724 5412.5864
80 -231.5397689488 0.380E-03 0.7601298211 0.0246919604 5486.1055
81 -231.5398004068 0.386E-03 0.7602488914 0.0246983345 5502.3075
82 -231.5397878679 0.381E-03 0.7602213321 0.0246944425 5549.1385
84 -231.5398155299 0.376E-03 0.7603087776 0.0247008552 5623.7154
85 -231.5398134926 0.371E-03 0.7604087645 0.0246975451 5658.2276
86 -231.5398206487 0.367E-03 0.7604253489 0.0246995068 5723.7716
87 -231.5398081519 0.363E-03 0.7602570052 0.0246993558 5797.1936
89 -231.5398117810 0.355E-03 0.7601585659 0.0247033306 5871.4444
91 -231.5398347168 0.348E-03 0.7604237209 0.0247022889 5912.2435
92 -231.5398005667 0.346E-03 0.7601232007 0.0246990252 5946.1744
93 -231.5398165040 0.342E-03 0.7604090152 0.0246965260 5984.4599
94 -231.5397781463 0.330E-03 0.7601907292 0.0246903986 6016.2885
96 -231.5398670467 0.330E-03 0.7606492778 0.0247075434 6045.4439
97 -231.5398220166 0.330E-03 0.7604282063 0.0246990475 6187.9990
101 -231.5397625843 0.318E-03 0.7601366327 0.0246862197 6234.3506
103 -231.5398287669 0.318E-03 0.7605081590 0.0246985250 6318.6924
104 -231.5397933532 0.317E-03 0.7603496846 0.0246911177 6417.1112
105 -231.5397954971 0.314E-03 0.7601757572 0.0246972982 6451.0714
108 -231.5397782028 0.306E-03 0.7602045487 0.0246909822 6479.9634
110 -231.5397701978 0.295E-03 0.7604113677 0.0246822060 6568.7344
111 -231.5397501571 0.293E-03 0.7604054537 0.0246751519 6624.9946
113 -231.5397748284 0.289E-03 0.7604928965 0.0246808065 6686.8724
114 -231.5398106224 0.288E-03 0.7607191896 0.0246864791 6737.5553
115 -231.5398480254 0.288E-03 0.7608154108 0.0246961126 6834.9981
120 -231.5398257049 0.282E-03 0.7607108329 0.0246884312 6912.3665
122 -231.5397789877 0.280E-03 0.7605064440 0.0246782586 6954.2524
123 -231.5398419508 0.278E-03 0.7608288098 0.0246904597 7006.1385
124 -231.5398201335 0.276E-03 0.7606657285 0.0246875227 7092.9704
125 -231.5398099650 0.274E-03 0.7606740851 0.0246839268 7118.9815
126 -231.5398438662 0.274E-03 0.7608063253 0.0246915851 7244.6774
127 -231.5398272476 0.272E-03 0.7606636822 0.0246897143 7256.8337
128 -231.5398290611 0.270E-03 0.7606832542 0.0246896202 7277.3124
129 -231.5398476173 0.269E-03 0.7607411266 0.0246944272 7347.2205
131 -231.5398670091 0.266E-03 0.7608637812 0.0246978848 7364.7235
134 -231.5398970728 0.262E-03 0.7610298647 0.0247040421 7405.8594
135 -231.5398839683 0.261E-03 0.7609004325 0.0247029853 7428.9905
136 -231.5398686561 0.257E-03 0.7607233701 0.0247029439 7482.2861
137 -231.5399103795 0.259E-03 0.7609724294 0.0247108823 7559.5130
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.085823 GB ] [ VIRT MEM : 14.072689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16787.908042 s ] [ CPU TIME: 1186145.645386 s ] <<<<< ..
* Number of generators 5242711
.. >>>>> [ RES MEM : 10.085823 GB ] [ VIRT MEM : 14.072689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16787.919236 s ] [ CPU TIME: 1186145.656502 s ] <<<<< ..
* Number of selectors 5242711
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8413660832924602
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.40751467
# PT2 -0.13239571 0.00025894
# rPT2 -0.12920299 0.00025269
#
# E+PT2 -231.53991038 0.00025894
# E+rPT2 -231.53671766 0.00025269
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.442938795669692E-003
E = -231.407514669336
Variance = 0.760972429427884
PT norm = 0.157196953748893
PT2 = -0.132395710139919
rPT2 = -0.129202990258965
E+PT2 = -231.539910379476 +/- 2.589383297265430E-004
E+rPT2 = -231.536717659595 +/- 2.526940371253306E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.092657546368
Vee = 278.710970576661
Vecp = 0.000000000000000E+000
T = 231.094353325831
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1299 -231.61950035
-0.1305 -231.62513386
-0.1324 -231.60861656
-0.1361 -231.60696676
-0.1501 -231.59131269
-0.1909 -231.57384244
-0.2476 -231.57204066
=========== ===================
* Number of unique beta determinants 1259597
* Number of unique alpha determinants 1295287
.. >>>>> [ RES MEM : 10.971710 GB ] [ VIRT MEM : 17.288967 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17438.628498 s ] [ CPU TIME: 1231307.361369 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.73285341262817
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4075146697 0.004443 0.253E-03
2 -231.4086794066 0.004920 0.563E-05
3 -231.4086866885 0.004945 0.885E-06
4 -231.4086878792 0.004973 0.736E-07
5 -231.4086880963 0.004999 0.210E-07
6 -231.4086881437 0.005006 0.551E-08
7 -231.4086881544 0.005006 0.707E-09
8 -231.4086881566 0.005006 0.149E-09
9 -231.4086881570 0.005005 0.215E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.374283 GB ] [ VIRT MEM : 29.045773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23292.575890 s ] [ CPU TIME: 1636637.285118 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.686779 GB ] [ VIRT MEM : 17.012554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23293.547247 s ] [ CPU TIME: 1636644.316108 s ] <<<<< ..
* Energy of state 1 -231.4086881569677
* S^2 of state 1 0.5005114537601567E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.484539 GB ] [ VIRT MEM : 13.495087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23416.492741 s ] [ CPU TIME: 1638014.697464 s ] <<<<< ..
* Number of generators 10485445
.. >>>>> [ RES MEM : 9.484539 GB ] [ VIRT MEM : 13.495087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23416.516621 s ] [ CPU TIME: 1638016.412866 s ] <<<<< ..
* Number of selectors 10485445
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4086881569677
.. >>>>> [ RES MEM : 10.481972 GB ] [ VIRT MEM : 14.493454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23423.847824 s ] [ CPU TIME: 1638390.044345 s ] <<<<< ..
* Number of generators 10485445
.. >>>>> [ RES MEM : 10.481972 GB ] [ VIRT MEM : 14.493454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23423.870534 s ] [ CPU TIME: 1638390.066940 s ] <<<<< ..
* Number of selectors 10485445
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 13014244
* Number of fragmented tasks 34598
* Number of threads for PT2 72
* Memory (Gb) 41.24496876131743
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5395308304 0.264E-02 0.7542145649 0.0243727615 1238.1142
4 -231.5407244217 0.223E-02 0.7661755333 0.0244526031 1588.9665
5 -231.5412262351 0.177E-02 0.7680893219 0.0245642059 1817.3005
6 -231.5411629961 0.142E-02 0.7664516745 0.0245879022 2027.9524
7 -231.5414236927 0.124E-02 0.7671212317 0.0246689634 2289.0728
8 -231.5412734684 0.108E-02 0.7651802320 0.0246692955 2578.7124
9 -231.5409663608 0.100E-02 0.7642971510 0.0246023845 2775.8305
10 -231.5406319312 0.955E-03 0.7614076553 0.0245671464 2926.9586
11 -231.5409783999 0.932E-03 0.7633625234 0.0246177587 3056.3045
12 -231.5411581353 0.868E-03 0.7638330608 0.0246597096 3405.2114
13 -231.5409387859 0.828E-03 0.7630929954 0.0245995514 3534.9420
14 -231.5408049394 0.777E-03 0.7620712463 0.0245820393 3826.2147
15 -231.5408255203 0.723E-03 0.7623397214 0.0245991876 4047.3994
16 -231.5407441773 0.660E-03 0.7619615578 0.0245964374 4060.4815
17 -231.5404142904 0.704E-03 0.7598383636 0.0245356910 4243.7204
18 -231.5405305974 0.674E-03 0.7601903127 0.0245633265 4462.6275
19 -231.5404369433 0.644E-03 0.7588457350 0.0245665722 4596.3748
20 -231.5401604357 0.671E-03 0.7577078243 0.0244981446 4908.5753
21 -231.5406522283 0.810E-03 0.7601869501 0.0245963043 4945.6244
22 -231.5407314059 0.776E-03 0.7601913034 0.0246212567 5174.4666
23 -231.5408380541 0.748E-03 0.7610259606 0.0246307366 5289.8064
24 -231.5406693789 0.736E-03 0.7597465284 0.0246112619 5550.7025
25 -231.5408173422 0.722E-03 0.7611715650 0.0246209265 5705.0096
26 -231.5405830016 0.732E-03 0.7597848586 0.0245848936 5743.2598
27 -231.5405002870 0.687E-03 0.7591090070 0.0245809372 6001.1905
28 -231.5403971881 0.670E-03 0.7583814980 0.0245712697 6246.3984
29 -231.5403305252 0.649E-03 0.7578836106 0.0245617648 6514.3734
30 -231.5402984429 0.628E-03 0.7572631313 0.0245690249 6780.9614
31 -231.5401607291 0.623E-03 0.7562504913 0.0245551628 6851.7104
32 -231.5402651684 0.612E-03 0.7563103969 0.0245901812 7067.8453
33 -231.5402309193 0.594E-03 0.7558858556 0.0245943931 7296.6588
34 -231.5403263874 0.584E-03 0.7569307079 0.0245950448 7457.3084
35 -231.5404111600 0.573E-03 0.7573854543 0.0246116144 7703.7170
36 -231.5403922458 0.557E-03 0.7573833073 0.0246025267 7828.8719
37 -231.5405176814 0.557E-03 0.7586212332 0.0246092489 7872.5444
38 -231.5404635399 0.546E-03 0.7582233596 0.0245976560 7971.5187
39 -231.5404344026 0.532E-03 0.7577118117 0.0246009387 8045.1665
40 -231.5404749070 0.520E-03 0.7580305113 0.0246036198 8236.7221
41 -231.5404821792 0.508E-03 0.7581246712 0.0246053935 8434.9809
42 -231.5404865444 0.495E-03 0.7581894092 0.0246039651 8724.1089
43 -231.5405120878 0.484E-03 0.7583395538 0.0246075474 8957.3063
45 -231.5406540092 0.474E-03 0.7595082027 0.0246227836 9006.0704
47 -231.5405752463 0.444E-03 0.7594946373 0.0245916070 9352.0916
48 -231.5406084817 0.436E-03 0.7593779886 0.0246047135 9469.8185
49 -231.5405460769 0.431E-03 0.7589991345 0.0245928163 9501.1375
50 -231.5405162923 0.423E-03 0.7588142857 0.0245875016 9715.1124
51 -231.5405588115 0.417E-03 0.7589254439 0.0246004352 9879.7316
52 -231.5405854003 0.410E-03 0.7589696601 0.0246077261 9937.7226
53 -231.5405467410 0.404E-03 0.7587700353 0.0245993659 10042.6484
54 -231.5404582831 0.406E-03 0.7581307427 0.0245868941 10184.2274
55 -231.5405163563 0.398E-03 0.7584510775 0.0245987538 10279.6264
56 -231.5405193819 0.391E-03 0.7585829384 0.0245962708 10364.1591
58 -231.5404334165 0.383E-03 0.7577742142 0.0245906137 10571.1964
59 -231.5404612391 0.378E-03 0.7578826539 0.0245970869 10583.3156
60 -231.5404237059 0.373E-03 0.7575576989 0.0245925936 10709.6324
61 -231.5404582080 0.369E-03 0.7578825069 0.0245943525 10815.9845
62 -231.5404659572 0.363E-03 0.7577517524 0.0246007619 10839.7014
63 -231.5404436669 0.358E-03 0.7575098283 0.0246005207 11006.4874
64 -231.5403907532 0.356E-03 0.7571256918 0.0245930353 11063.6749
65 -231.5404328871 0.353E-03 0.7572464435 0.0246039622 11132.7555
67 -231.5403842893 0.342E-03 0.7567956739 0.0245970589 11240.2334
68 -231.5403831341 0.336E-03 0.7569768289 0.0245910898 11286.8995
69 -231.5403698702 0.332E-03 0.7569490369 0.0245872526 11438.0614
70 -231.5403112256 0.332E-03 0.7564044589 0.0245830593 11483.9435
71 -231.5403015386 0.328E-03 0.7562682914 0.0245835565 11715.9449
73 -231.5402232207 0.324E-03 0.7556899128 0.0245737148 11786.5274
74 -231.5401937420 0.321E-03 0.7555178204 0.0245691024 11958.8356
75 -231.5401760261 0.317E-03 0.7553304898 0.0245679061 11989.1144
76 -231.5401780449 0.313E-03 0.7553372323 0.0245677180 12123.4685
77 -231.5401676165 0.309E-03 0.7553758237 0.0245648575 12361.4146
78 -231.5401735136 0.305E-03 0.7554692925 0.0245630719 12463.2959
79 -231.5401347404 0.303E-03 0.7551754960 0.0245577327 12533.1335
80 -231.5400932977 0.302E-03 0.7548975594 0.0245505549 12777.1074
82 -231.5400508596 0.296E-03 0.7550788115 0.0245305002 12811.8225
83 -231.5400236863 0.294E-03 0.7550364950 0.0245221442 12825.4130
84 -231.5401245627 0.308E-03 0.7556692070 0.0245385384 13030.9583
85 -231.5401505986 0.305E-03 0.7558051396 0.0245439556 13081.6274
86 -231.5402470489 0.317E-03 0.7563568495 0.0245606903 13283.1994
87 -231.5402066093 0.316E-03 0.7560220876 0.0245560149 13393.2676
89 -231.5401929765 0.309E-03 0.7561719372 0.0245456322 13447.1565
90 -231.5401681618 0.306E-03 0.7560917199 0.0245393022 13452.5325
91 -231.5401417192 0.313E-03 0.7559347497 0.0245330175 13644.3304
92 -231.5400992978 0.312E-03 0.7555995177 0.0245274069 13745.1571
93 -231.5401608063 0.315E-03 0.7559192584 0.0245391479 13825.2525
94 -231.5401671237 0.312E-03 0.7560849310 0.0245365429 13886.8574
96 -231.5401095932 0.308E-03 0.7556879242 0.0245287672 14001.8596
97 -231.5401036113 0.305E-03 0.7556461859 0.0245277497 14157.8723
98 -231.5400730972 0.304E-03 0.7554479125 0.0245232614 14174.4899
100 -231.5400265713 0.300E-03 0.7550378935 0.0245189165 14309.1113
101 -231.5400507278 0.298E-03 0.7552232738 0.0245216250 14330.3705
103 -231.5400536456 0.292E-03 0.7551350666 0.0245247630 14493.7284
104 -231.5400514723 0.289E-03 0.7550980868 0.0245249225 14746.7405
105 -231.5400424876 0.287E-03 0.7550283652 0.0245230936 14791.3844
106 -231.5400113200 0.283E-03 0.7548878643 0.0245140959 14860.7896
108 -231.5399918871 0.279E-03 0.7547928528 0.0245103937 14895.5576
109 -231.5399657723 0.278E-03 0.7547272310 0.0245025632 14902.6725
110 -231.5400278771 0.282E-03 0.7550426711 0.0245145504 15105.5904
111 -231.5400582830 0.281E-03 0.7552016784 0.0245207627 15168.6492
113 -231.5400266732 0.277E-03 0.7548613038 0.0245205362 15314.5348
114 -231.5400284757 0.275E-03 0.7548898869 0.0245205540 15466.5786
115 -231.5400638986 0.275E-03 0.7551134738 0.0245258460 15555.4574
118 -231.5400389423 0.270E-03 0.7548752051 0.0245227990 15600.7304
120 -231.5400235771 0.267E-03 0.7547775523 0.0245197742 15792.1984
121 -231.5400041097 0.265E-03 0.7549415049 0.0245052401 15855.8566
122 -231.5399831761 0.263E-03 0.7547915787 0.0245025981 15940.9035
123 -231.5399849256 0.261E-03 0.7547224943 0.0245046655 16064.2864
124 -231.5399638218 0.260E-03 0.7546653108 0.0244992691 16165.7004
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.973896 GB ] [ VIRT MEM : 17.248562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39627.652996 s ] [ CPU TIME: 2796139.237013 s ] <<<<< ..
* Number of generators 10485445
.. >>>>> [ RES MEM : 12.973896 GB ] [ VIRT MEM : 17.248562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39627.675788 s ] [ CPU TIME: 2796139.259690 s ] <<<<< ..
* Number of selectors 10485445
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.40868816
# PT2 -0.13127566 0.00025998
# rPT2 -0.12813642 0.00025376
#
# E+PT2 -231.53996382 0.00025998
# E+rPT2 -231.53682457 0.00025376
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.005114537601567E-003
E = -231.408688156968
Variance = 0.754665310761766
PT norm = 0.156522423496025
PT2 = -0.131275664851500
rPT2 = -0.128136416312258
E+PT2 = -231.539963821819 +/- 2.599816458598004E-004
E+rPT2 = -231.536824573280 +/- 2.537645986795899E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818974540
Ven = -945.093584894519
Vee = 278.708414332504
Vecp = 0.000000000000000E+000
T = 231.096663430507
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1292 -231.54966901
-0.1299 -231.57451487
-0.1305 -231.59053303
-0.1324 -231.59827826
-0.1361 -231.60316316
-0.1501 -231.59125782
-0.1909 -231.57432955
=========== ===================
Wall time: 11:00:54
Reference in New Issue View Git Blame Copy Permalink