loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
65afc9a022
Ec/furan/cc-pvdz/furan.localized.nofci.out

4712 lines
228 KiB
Plaintext
Raw Normal View History

loc furan
2020-11-05 10:29:28 +01:00
Date: 05/11/2020 09:04:03
===============
Quantum Package
===============
Git Commit: Fixed NaN bug in DIIS
Git Date : Wed Sep 2 18:48:45 2020 +0200
Git SHA1 : e2e500dad8e43be46add568575fc215d515b6a24
EZFIO Dir : furan.localized
Task server running : tcp://172.28.1.111:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037607 s ] [ CPU TIME: 4.149611 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039386 s ] [ CPU TIME: 4.245029 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051197 s ] [ CPU TIME: 4.886654 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019470 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060062 s ] [ CPU TIME: 5.402099 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019722 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075722 s ] [ CPU TIME: 6.347797 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019756 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079001 s ] [ CPU TIME: 6.559345 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083791 s ] [ CPU TIME: 6.852736 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019840 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135533 s ] [ CPU TIME: 10.416248 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139734 s ] [ CPU TIME: 10.705188 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020031 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.140950 s ] [ CPU TIME: 10.790763 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.314069 s ] [ CPU TIME: 21.766651 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021637 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.317631 s ] [ CPU TIME: 21.991786 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021664 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.322758 s ] [ CPU TIME: 22.317857 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021675 GB ] [ VIRT MEM : 5.066597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.325618 s ] [ CPU TIME: 22.501187 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 64.4195499420166 MB
Number of AO integrals : 5464954
cpu time : 233.352707000000 s
wall time : 3.71752405166626 s ( x 62.7710012785007 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.095184 GB ] [ VIRT MEM : 5.200661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.879550 s ] [ CPU TIME: 244.459291 s ] <<<<< ..
Buffers : 25.31765 MB / core
28.42105 % in 2.68202280998230 s 5.05679321289062 MB
95.78947 % in 4.22597098350525 s 123.165199279785 MB
Molecular integrals provided:
Size of MO map 122.694675445557 MB
Number of MO integrals: 6371874
cpu time : 318.243007000000 s
wall time : 4.87675619125366 s ( x 65.2571083153102 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.827808 GB ] [ VIRT MEM : 6.006111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.738031 s ] [ CPU TIME: 562.567517 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.827808 GB ] [ VIRT MEM : 6.006111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.748687 s ] [ CPU TIME: 563.312397 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83886080
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.452671 GB ] [ VIRT MEM : 6.631603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.231671 s ] [ CPU TIME: 576.099238 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.452671 GB ] [ VIRT MEM : 6.631603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.232364 s ] [ CPU TIME: 576.099700 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.952747 GB ] [ VIRT MEM : 9.132095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.980950 s ] [ CPU TIME: 578.830102 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.952957 GB ] [ VIRT MEM : 9.132095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.009705 s ] [ CPU TIME: 579.973595 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.952957 GB ] [ VIRT MEM : 9.132095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.010515 s ] [ CPU TIME: 580.030370 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.952957 GB ] [ VIRT MEM : 11.632587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.011685 s ] [ CPU TIME: 580.112047 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.015298 s ] [ CPU TIME: 580.353092 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.016090 s ] [ CPU TIME: 580.409051 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.017665 s ] [ CPU TIME: 580.519473 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.970222 GB ] [ VIRT MEM : 11.650200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.018426 s ] [ CPU TIME: 580.573244 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.597912 GB ] [ VIRT MEM : 13.536072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.531920 s ] [ CPU TIME: 608.667283 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.597912 GB ] [ VIRT MEM : 13.536072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.839670 s ] [ CPU TIME: 608.830596 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.601383 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.888668 s ] [ CPU TIME: 612.093719 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.601383 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.889925 s ] [ CPU TIME: 612.182286 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.601620 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.974051 s ] [ CPU TIME: 618.050696 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.601620 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.003108 s ] [ CPU TIME: 620.079423 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.069225 s ] [ CPU TIME: 624.756042 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.070075 s ] [ CPU TIME: 624.816095 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.223914 s ] [ CPU TIME: 635.711428 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.276420 s ] [ CPU TIME: 638.076679 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.276703 s ] [ CPU TIME: 638.076907 s ] <<<<< ..
* Nuclear repulsion energy 161.1082298389516
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.601791 GB ] [ VIRT MEM : 13.602291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.290721 s ] [ CPU TIME: 638.077491 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.289322 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.081264 s ] [ CPU TIME: 655.080103 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.289322 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.082055 s ] [ CPU TIME: 655.080648 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.289322 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.163864 s ] [ CPU TIME: 655.081583 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.289520 GB ] [ VIRT MEM : 18.292252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.341125 s ] [ CPU TIME: 655.121375 s ] <<<<< ..
* Energy of state 1 -228.6415303935705
* 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 : 9.289810 GB ] [ VIRT MEM : 23.294472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.454598 s ] [ CPU TIME: 671.877906 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 23.294472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.455525 s ] [ CPU TIME: 671.944058 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 26.420456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.456532 s ] [ CPU TIME: 672.015383 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 26.420456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.456929 s ] [ CPU TIME: 672.045148 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.289810 GB ] [ VIRT MEM : 26.420456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.457321 s ] [ CPU TIME: 672.073399 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6415303935705
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.292080 GB ] [ VIRT MEM : 33.298016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.921594 s ] [ CPU TIME: 690.282196 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.291645 GB ] [ VIRT MEM : 33.298016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.385208 s ] [ CPU TIME: 702.905365 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.291645 GB ] [ VIRT MEM : 33.298016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.451101 s ] [ CPU TIME: 732.765174 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.291672 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.489354 s ] [ CPU TIME: 734.092349 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.3251816322189166E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64153039
# PT2 -0.64991943 0.00000000
# rPT2 -0.54983874 0.00000000
#
# E+PT2 -229.29144982 0.00000000
# E+rPT2 -229.19136913 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.641530393570
Variance = 2.49325306107387
PT norm = 0.426635986892198
PT2 = -0.649919427769477
rPT2 = -0.549838735020066
E+PT2 = -229.291449821340 +/- 0.000000000000000E+000
E+rPT2 = -229.191369128591 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.291672 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.491135 s ] [ CPU TIME: 734.220027 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 = 161.108229838952
Ven = -857.906954274985
Vee = 239.572950881132
Vecp = 0.000000000000000E+000
T = 228.584243161331
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.291710 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.538544 s ] [ CPU TIME: 737.573183 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.291710 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.563367 s ] [ CPU TIME: 739.323923 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.291710 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.567132 s ] [ CPU TIME: 739.584014 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.291950 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.638097 s ] [ CPU TIME: 784.255705 s ] <<<<< ..
* Energy of state 1 -228.6729234330966
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.292118 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.083946 s ] [ CPU TIME: 802.444538 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.292118 GB ] [ VIRT MEM : 33.298019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.084333 s ] [ CPU TIME: 802.472772 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6729234330966
.. >>>>> [ RES MEM : 12.729530 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.230087 s ] [ CPU TIME: 833.404148 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.729530 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.230403 s ] [ CPU TIME: 833.404412 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) 0.4436166398227215E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -229.2844228079 0.00 2.3898502122 0.1686770172 0.3280
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.729706 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.460261 s ] [ CPU TIME: 879.552709 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.729706 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.460562 s ] [ CPU TIME: 879.552959 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 0.5356023689637448E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.67292343
# PT2 -0.61149937 0.00000000
# rPT2 -0.52324070 0.00000000
#
# E+PT2 -229.28442281 0.00000000
# E+rPT2 -229.19616413 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.672923433097
Variance = 2.38985021220623
PT norm = 0.410703076651984
PT2 = -0.611499374775047
rPT2 = -0.523240695068243
E+PT2 = -229.284422807872 +/- 0.000000000000000E+000
E+rPT2 = -229.196164128165 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.939474541909
Vee = 239.523245749627
Vecp = 0.000000000000000E+000
T = 228.635075520234
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5498 -229.29049209
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.729713 GB ] [ VIRT MEM : 36.736996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.611508 s ] [ CPU TIME: 926.297551 s ] <<<<< ..
* Energy of state 1 -228.7055063801045
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.744501 s ] [ CPU TIME: 943.708822 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.744892 s ] [ CPU TIME: 943.737717 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7055063801045
.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.836789 s ] [ CPU TIME: 972.607439 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.729893 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56.837077 s ] [ CPU TIME: 972.607679 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) 0.4490318521857261E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -229.2819963314 0.00 2.2853436999 0.1573438334 0.3154
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.729912 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.427579 s ] [ CPU TIME: 1019.677012 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.729912 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.427869 s ] [ CPU TIME: 1019.677251 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 0.1109992243232703
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.70550638
# PT2 -0.57648995 0.00000000
# rPT2 -0.49811468 0.00000000
#
# E+PT2 -229.28199633 0.00000000
# E+rPT2 -229.20362106 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.705506380104
Variance = 2.28534369989124
PT norm = 0.396665896439840
PT2 = -0.576489951248313
rPT2 = -0.498114678293580
E+PT2 = -229.281996331353 +/- 0.000000000000000E+000
E+rPT2 = -229.203621058398 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.983953011754
Vee = 239.481379281627
Vecp = 0.000000000000000E+000
T = 228.688837511071
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5232 -229.35145215
-0.5498 -229.32081912
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.729912 GB ] [ VIRT MEM : 36.737034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.637813 s ] [ CPU TIME: 1069.448973 s ] <<<<< ..
* Energy of state 1 -228.7386477618527
* S^2 of state 1 0.8544660692314202E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.477104 s ] [ CPU TIME: 1099.126413 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.477529 s ] [ CPU TIME: 1099.156861 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7386477618527
.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.575971 s ] [ CPU TIME: 1128.042270 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.730019 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.576258 s ] [ CPU TIME: 1128.042505 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) 0.4598622769117355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -229.2775516142 0.00 2.1956001391 0.1422927218 0.3476
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.730057 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.178923 s ] [ CPU TIME: 1176.145562 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.730057 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.179214 s ] [ CPU TIME: 1176.145801 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 0.1681073302523923
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.73864776
# PT2 -0.53890385 0.00000000
# rPT2 -0.47177386 0.00000000
#
# E+PT2 -229.27755161 0.00000000
# E+rPT2 -229.21042163 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 8.544660692314202E-003
E = -228.738647761853
Variance = 2.19560013914959
PT norm = 0.377217075234113
PT2 = -0.538903852306763
rPT2 = -0.471773864964175
E+PT2 = -229.277551614159 +/- 0.000000000000000E+000
E+rPT2 = -229.210421626817 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.003760119202
Vee = 239.430071760039
Vecp = 0.000000000000000E+000
T = 228.726810758359
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4981 -229.33222236
-0.5232 -229.34120382
-0.5498 -229.32755301
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.730404 GB ] [ VIRT MEM : 36.737080 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.393405 s ] [ CPU TIME: 1236.841026 s ] <<<<< ..
* Energy of state 1 -228.7707796385509
* S^2 of state 1 0.1165872335396737E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 30
* Number of unique alpha determinants 30
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.551538 s ] [ CPU TIME: 1262.569592 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.551933 s ] [ CPU TIME: 1262.598354 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7707796385509
.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.682630 s ] [ CPU TIME: 1298.258403 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.730511 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.682919 s ] [ CPU TIME: 1298.258639 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) 0.4815231263637543E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -229.2762778753 0.00 2.0832508591 0.1324030960 0.5001
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.730770 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.583390 s ] [ CPU TIME: 1363.628126 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.730770 GB ] [ VIRT MEM : 36.737137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.583682 s ] [ CPU TIME: 1363.628368 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 0.2221217235888965
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.77077964
# PT2 -0.50549824 0.00000000
# rPT2 -0.44639426 0.00000000
#
# E+PT2 -229.27627788 0.00000000
# E+rPT2 -229.21717389 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.165872335396737E-002
E = -228.770779638551
Variance = 2.08325085906776
PT norm = 0.363872362293641
PT2 = -0.505498236753683
rPT2 = -0.446394255297331
E+PT2 = -229.276277875305 +/- 0.000000000000000E+000
E+rPT2 = -229.217173893848 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.963788314359
Vee = 239.344775694096
Vecp = 0.000000000000000E+000
T = 228.740003142760
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4718 -229.33593747
-0.4981 -229.33410174
-0.5232 -229.33862800
-0.5498 -229.33062022
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.731880 GB ] [ VIRT MEM : 36.749020 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.658418 s ] [ CPU TIME: 1437.181434 s ] <<<<< ..
* Energy of state 1 -228.8089454216766
* S^2 of state 1 0.6458585930311921E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 47
* Number of unique alpha determinants 46
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.464877 s ] [ CPU TIME: 1468.714690 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.465263 s ] [ CPU TIME: 1468.743000 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8089454216766
.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.592293 s ] [ CPU TIME: 1504.541526 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.732132 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109.592595 s ] [ CPU TIME: 1504.541775 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) 0.5248448252677918E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -229.2766478795 0.00 1.9685094511 0.1199359474 0.7279
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.733204 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.583647 s ] [ CPU TIME: 1589.526411 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.733204 GB ] [ VIRT MEM : 36.749203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.583936 s ] [ CPU TIME: 1589.526650 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 0.2839834659065160
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.80894542
# PT2 -0.46770246 0.00000000
# rPT2 -0.41761536 0.00000000
#
# E+PT2 -229.27664788 0.00000000
# E+rPT2 -229.22656079 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 6.458585930311921E-003
E = -228.808945421677
Variance = 1.96850945112550
PT norm = 0.346317697212397
PT2 = -0.467702457869671
rPT2 = -0.417615363587916
E+PT2 = -229.276647879546 +/- 0.000000000000000E+000
E+rPT2 = -229.226560785265 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.989997925573
Vee = 239.291401817004
Vecp = 0.000000000000000E+000
T = 228.781420847940
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4464 -229.36277555
-0.4718 -229.35101788
-0.4981 -229.34445941
-0.5232 -229.34417204
-0.5498 -229.33736161
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.734264 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.788017 s ] [ CPU TIME: 1650.246349 s ] <<<<< ..
* Energy of state 1 -228.8534920535729
* S^2 of state 1 0.7878553758968067E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 87
* Number of unique alpha determinants 88
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.240581 s ] [ CPU TIME: 1675.247351 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.240968 s ] [ CPU TIME: 1675.275655 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8534920535729
.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.377460 s ] [ CPU TIME: 1711.134853 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.734440 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.377761 s ] [ CPU TIME: 1711.135102 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) 0.6114882230758667E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
140 -229.2698586444 0.368E-02 1.7882261128 0.1051307381 1.0190
154 -229.2747793588 0.00 1.8091739812 0.1060004686 1.1433
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.734787 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.291823 s ] [ CPU TIME: 1833.736132 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.734787 GB ] [ VIRT MEM : 36.749271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.292117 s ] [ CPU TIME: 1833.736375 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 0.3555794397175895
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.85349205
# PT2 -0.42128731 0.00000000
# rPT2 -0.38091060 0.00000000
#
# E+PT2 -229.27477936 0.00000000
# E+rPT2 -229.23440266 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 7.878553758968067E-003
E = -228.853492053573
Variance = 1.80917398117032
PT norm = 0.325577131501532
PT2 = -0.421287305230911
rPT2 = -0.380910602850516
E+PT2 = -229.274779358804 +/- 0.000000000000000E+000
E+rPT2 = -229.234402656423 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -857.992602304682
Vee = 239.219552029497
Vecp = 0.000000000000000E+000
T = 228.811328382661
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4176 -229.31578316
-0.4464 -229.33430171
-0.4718 -229.33732312
-0.4981 -229.33736649
-0.5232 -229.33884099
-0.5498 -229.33546057
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.742996 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.477233 s ] [ CPU TIME: 1910.174805 s ] <<<<< ..
* Energy of state 1 -228.9016550014650
* S^2 of state 1 0.1534311319640694E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 138
* Number of unique alpha determinants 138
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.029181 s ] [ CPU TIME: 1944.771954 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.029570 s ] [ CPU TIME: 1944.799967 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9016550014650
.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.559304 s ] [ CPU TIME: 1986.897028 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.743179 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.559610 s ] [ CPU TIME: 1986.897281 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) 0.7847750186920166E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
136 -229.2702349153 0.395E-02 1.6220613160 0.0905573360 1.0099
313 -229.2756160041 0.00 1.6605108570 0.0911708641 1.8282
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.743351 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.553419 s ] [ CPU TIME: 2153.488556 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.743351 GB ] [ VIRT MEM : 36.754887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.553754 s ] [ CPU TIME: 2153.488840 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 0.4298129707610339
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.90165500
# PT2 -0.37396100 0.00000000
# rPT2 -0.34271535 0.00000000
#
# E+PT2 -229.27561600 0.00000000
# E+rPT2 -229.24437035 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.534311319640694E-002
E = -228.901655001465
Variance = 1.66051085702921
PT norm = 0.301945134336928
PT2 = -0.373961002596852
rPT2 = -0.342715348148750
E+PT2 = -229.275616004062 +/- 0.000000000000000E+000
E+rPT2 = -229.244370349614 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.021490734235
Vee = 239.158254869068
Vecp = 0.000000000000000E+000
T = 228.853351024751
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3809 -229.33380768
-0.4176 -229.32562490
-0.4464 -229.33230751
-0.4718 -229.33450101
-0.4981 -229.33511821
-0.5232 -229.33648810
-0.5498 -229.33459113
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.755398 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.909002 s ] [ CPU TIME: 2223.310404 s ] <<<<< ..
* Energy of state 1 -228.9597874422432
* S^2 of state 1 0.1613169387755102E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 200
* Number of unique alpha determinants 200
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.435450 s ] [ CPU TIME: 2247.028378 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.435851 s ] [ CPU TIME: 2247.056933 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.9597874422432
.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166.555638 s ] [ CPU TIME: 2282.425386 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.755402 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 166.555929 s ] [ CPU TIME: 2282.425625 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) 0.1131348609924316E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.1924480867 0.835E-01 1.1571720793 0.0538311709 1.0964
361 -229.2778768444 0.396E-02 1.4839817130 0.0749924506 2.1270
594 -229.2793091080 0.325E-02 1.4812565884 0.0753944945 3.1570
630 -229.2793985213 0.00 1.4741215221 0.0756100288 3.3328
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753002 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.533685 s ] [ CPU TIME: 2556.195782 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.753002 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 178.533982 s ] [ CPU TIME: 2556.196026 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 0.5157515179837435
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.95978744
# PT2 -0.31961108 0.00000000
# rPT2 -0.29714401 0.00000000
#
# E+PT2 -229.27939852 0.00000000
# E+rPT2 -229.25693145 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.613169387755102E-002
E = -228.959787442243
Variance = 1.47412152214635
PT norm = 0.274972778206137
PT2 = -0.319611079007427
rPT2 = -0.297144011735879
E+PT2 = -229.279398521251 +/- 0.000000000000000E+000
E+rPT2 = -229.256931453979 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.031988589638
Vee = 239.077001512746
Vecp = 0.000000000000000E+000
T = 228.886969795697
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3427 -229.33883506
-0.3809 -229.33681842
-0.4176 -229.33175795
-0.4464 -229.33405760
-0.4718 -229.33504323
-0.4981 -229.33534159
-0.5232 -229.33620767
=========== ===================
* Number of unique alpha determinants 338
* Number of unique beta determinants 337
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.599654 s ] [ CPU TIME: 2629.206865 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.600742 s ] [ CPU TIME: 2629.271486 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.601913 s ] [ CPU TIME: 2629.355221 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.602696 s ] [ CPU TIME: 2629.411170 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.753578 GB ] [ VIRT MEM : 36.886318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.603057 s ] [ CPU TIME: 2629.437175 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) 0.2820622175931931E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9600063077 0.016195 0.142E-01
2 -229.0177865780 0.016311 0.217E-03
3 -229.0186258531 0.016556 0.971E-05
4 -229.0186676277 0.016636 0.521E-06
5 -229.0186691873 0.016627 0.248E-07
6 -229.0186692851 0.016623 0.129E-08
7 -229.0186692905 0.016621 0.699E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.755035 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.643687 s ] [ CPU TIME: 2632.336267 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.755035 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.644085 s ] [ CPU TIME: 2632.365165 s ] <<<<< ..
* Energy of state 1 -229.0186692904880
* S^2 of state 1 0.1662144714138146E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.537067 s ] [ CPU TIME: 2685.589344 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.537421 s ] [ CPU TIME: 2685.616035 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0186692904880
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.043706 s ] [ CPU TIME: 2727.679107 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.890228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.044001 s ] [ CPU TIME: 2727.679349 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1824638843536377E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.2857858383 0.524E-04 1.2865201453 0.0610780331 1.8163
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753696 GB ] [ VIRT MEM : 36.887226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.192156 s ] [ CPU TIME: 2927.537093 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.753696 GB ] [ VIRT MEM : 36.887226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.192454 s ] [ CPU TIME: 2927.537341 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 49
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5984369529775269
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.01866929
# PT2 -0.26725657 0.00015368
# rPT2 -0.25187179 0.00014483
#
# E+PT2 -229.28592587 0.00015368
# E+rPT2 -229.27054108 0.00014483
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.662144714138146E-002
E = -229.018669290488
Variance = 1.28868186447769
PT norm = 0.247147335638685
PT2 = -0.267256574962223
rPT2 = -0.251871791197981
E+PT2 = -229.285925865450 +/- 1.536800570760004E-004
E+rPT2 = -229.270541081686 +/- 1.448333731456806E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.025932512953
Vee = 238.984465747354
Vecp = 0.000000000000000E+000
T = 228.914567636159
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2971 -229.34625818
-0.3427 -229.34290856
-0.3809 -229.34060878
-0.4176 -229.33676538
-0.4464 -229.33725307
-0.4718 -229.33741122
-0.4981 -229.33729637
=========== ===================
* Number of unique alpha determinants 604
* Number of unique beta determinants 603
.. >>>>> [ RES MEM : 12.753815 GB ] [ VIRT MEM : 36.887226 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.240521 s ] [ CPU TIME: 3004.773721 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) 0.5303967744112015E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0187305253 0.016591 0.139E-01
2 -229.0720511476 0.015246 0.267E-03
3 -229.0730697091 0.015574 0.265E-04
4 -229.0731368967 0.015457 0.515E-05
5 -229.0731434883 0.015456 0.175E-06
6 -229.0731440217 0.015452 0.790E-08
7 -229.0731440535 0.015449 0.588E-09
8 -229.0731440559 0.015448 0.462E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.756516 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.304858 s ] [ CPU TIME: 3009.373812 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.756516 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.305231 s ] [ CPU TIME: 3009.401759 s ] <<<<< ..
* Energy of state 1 -229.0731440559406
* S^2 of state 1 0.1544819923848323E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.536444 s ] [ CPU TIME: 3055.752351 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.536847 s ] [ CPU TIME: 3055.781571 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.0731440559406
.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.065441 s ] [ CPU TIME: 3097.875400 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.756565 GB ] [ VIRT MEM : 36.888382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.065754 s ] [ CPU TIME: 3097.875658 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3210974931716919E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.2967622272 0.470E-03 1.1510609130 0.0483121387 3.3618
14 -229.2968329728 0.115E-03 1.1503505170 0.0483441928 4.3671
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.783127 GB ] [ VIRT MEM : 36.914600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.372864 s ] [ CPU TIME: 3473.684723 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.783127 GB ] [ VIRT MEM : 36.914600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.373161 s ] [ CPU TIME: 3473.684968 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6682326277733430
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.07314406
# PT2 -0.22372221 0.00006704
# rPT2 -0.21340482 0.00006395
#
# E+PT2 -229.29686626 0.00006704
# E+rPT2 -229.28654887 0.00006395
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.544819923848323E-002
E = -229.073144055941
Variance = 1.15074041222953
PT norm = 0.219878537589419
PT2 = -0.223722208215719
rPT2 = -0.213404817015714
E+PT2 = -229.296866264156 +/- 6.704338944128543E-005
E+rPT2 = -229.286548872956 +/- 6.395155121138090E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.041211984131
Vee = 238.916260872673
Vecp = 0.000000000000000E+000
T = 228.943577216566
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2519 -229.37535596
-0.2971 -229.36083225
-0.3427 -229.35364521
-0.3809 -229.34951876
-0.4176 -229.34521917
-0.4464 -229.34426124
-0.4718 -229.34351043
=========== ===================
* Number of unique alpha determinants 1070
* Number of unique beta determinants 1070
.. >>>>> [ RES MEM : 12.783398 GB ] [ VIRT MEM : 36.914600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.640780 s ] [ CPU TIME: 3539.275549 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) 0.1007568463683128E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.0731660585 0.015457 0.133E-01
2 -229.1268256635 0.012878 0.317E-03
3 -229.1279404563 0.013159 0.497E-04
4 -229.1280166735 0.013024 0.851E-05
5 -229.1280279755 0.013037 0.442E-06
6 -229.1280294735 0.013042 0.502E-07
7 -229.1280296554 0.013046 0.554E-08
8 -229.1280296766 0.013046 0.602E-09
9 -229.1280296789 0.013046 0.589E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.791294 GB ] [ VIRT MEM : 37.104549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.731120 s ] [ CPU TIME: 3545.749646 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.789841 GB ] [ VIRT MEM : 37.102249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 227.731803 s ] [ CPU TIME: 3545.798910 s ] <<<<< ..
* Energy of state 1 -229.1280296788918
* S^2 of state 1 0.1304622467099120E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.790798 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.256664 s ] [ CPU TIME: 3573.610061 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.790798 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231.257067 s ] [ CPU TIME: 3573.639551 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
* PT2 Energy denominator -229.1280296788918
.. >>>>> [ RES MEM : 12.791283 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.401881 s ] [ CPU TIME: 3609.431657 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.791283 GB ] [ VIRT MEM : 37.106644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 233.402184 s ] [ CPU TIME: 3609.431907 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5983608365058899E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3101577726 0.582E-03 1.0183638026 0.0363958471 6.4578
20 -229.3103000008 0.149E-03 1.0185719591 0.0364220647 7.5799
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.852234 GB ] [ VIRT MEM : 37.159214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.198521 s ] [ CPU TIME: 4228.125491 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.852234 GB ] [ VIRT MEM : 37.159214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.198828 s ] [ CPU TIME: 4228.125745 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 78
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7339619089021255
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.12802968
# PT2 -0.18209091 0.00015656
# rPT2 -0.17569469 0.00015106
#
# E+PT2 -229.31012059 0.00015656
# E+rPT2 -229.30372437 0.00015106
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.304622467099120E-002
E = -229.128029678892
Variance = 1.01674970587454
PT norm = 0.190801653489438
PT2 = -0.182090907831368
rPT2 = -0.175694694856374
E+PT2 = -229.310120586723 +/- 1.565618692810340E-004
E+rPT2 = -229.303724373748 +/- 1.510624016161684E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.165117342065
Vee = 238.918974708652
Vecp = 0.000000000000000E+000
T = 229.009883115569
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2134 -229.38374651
-0.2519 -229.37999477
-0.2971 -229.37010273
-0.3427 -229.36288929
-0.3809 -229.35819213
-0.4176 -229.35375083
-0.4464 -229.35195912
=========== ===================
* Number of unique alpha determinants 2027
* Number of unique beta determinants 2027
.. >>>>> [ RES MEM : 12.852871 GB ] [ VIRT MEM : 37.159214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.616324 s ] [ CPU TIME: 4316.586402 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) 0.1969297230243683E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.1280342924 0.013054 0.108E-01
2 -229.1737771897 0.010408 0.259E-03
3 -229.1747858226 0.010769 0.344E-04
4 -229.1748571238 0.010783 0.671E-05
5 -229.1748676922 0.010846 0.984E-06
6 -229.1748699675 0.010872 0.850E-07
7 -229.1748703167 0.010880 0.122E-07
8 -229.1748703682 0.010879 0.179E-08
9 -229.1748703753 0.010879 0.217E-09
10 -229.1748703761 0.010878 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.868633 GB ] [ VIRT MEM : 37.394993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.838698 s ] [ CPU TIME: 4332.539817 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.865437 GB ] [ VIRT MEM : 37.390404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.839575 s ] [ CPU TIME: 4332.603035 s ] <<<<< ..
* Energy of state 1 -229.1748703760869
* S^2 of state 1 0.1087820117689722E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.866432 GB ] [ VIRT MEM : 37.388580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.306093 s ] [ CPU TIME: 4367.068650 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.866432 GB ] [ VIRT MEM : 37.388580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.306519 s ] [ CPU TIME: 4367.099081 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 90
* pt2_n_tasks_max 2
* PT2 Energy denominator -229.1748703760869
.. >>>>> [ RES MEM : 12.865898 GB ] [ VIRT MEM : 37.387352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.436535 s ] [ CPU TIME: 4403.008263 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.865898 GB ] [ VIRT MEM : 37.387352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.436850 s ] [ CPU TIME: 4403.008525 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 90
* pt2_n_tasks_max 2
* Number of tasks 10523
* Number of fragmented tasks 283
* Number of threads for PT2 72
* Memory (Gb) 0.1153249919414520
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3218613265 0.128E-02 0.8927819582 0.0270929925 6.4677
9 -229.3223072832 0.412E-03 0.8975029664 0.0271255279 7.9034
14 -229.3221715859 0.392E-03 0.8956353491 0.0271204690 9.2744
19 -229.3223717820 0.316E-03 0.8985590389 0.0271262797 10.3369
22 -229.3225742374 0.299E-03 0.9001489582 0.0271518102 11.7459
28 -229.3224443703 0.210E-03 0.8987676800 0.0271401828 12.8706
30 -229.3224767374 0.179E-03 0.8989663340 0.0271453546 13.9518
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.014889 GB ] [ VIRT MEM : 37.525009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.285335 s ] [ CPU TIME: 5430.006925 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.014889 GB ] [ VIRT MEM : 37.525009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.285640 s ] [ CPU TIME: 5430.007199 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 90
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7871860628385002
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.17487038
# PT2 -0.14760636 0.00017874
# rPT2 -0.14370543 0.00017401
#
# E+PT2 -229.32247674 0.00017874
# E+rPT2 -229.31857580 0.00017401
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.087820117689722E-002
E = -229.174870376087
Variance = 0.898966334043991
PT norm = 0.164758473509065
PT2 = -0.147606361319605
rPT2 = -0.143705426558724
E+PT2 = -229.322476737406 +/- 1.787376373058297E-004
E+rPT2 = -229.318575802646 +/- 1.740139664815471E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.116458657773
Vee = 238.824705638303
Vecp = 0.000000000000000E+000
T = 229.008652804432
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1757 -229.38529289
-0.2134 -229.38453660
-0.2519 -229.38212108
-0.2971 -229.37520780
-0.3427 -229.36907118
-0.3809 -229.36463186
-0.4176 -229.36046180
=========== ===================
* Number of unique alpha determinants 3882
* Number of unique beta determinants 3882
.. >>>>> [ RES MEM : 13.015301 GB ] [ VIRT MEM : 37.525009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 289.534758 s ] [ CPU TIME: 5494.691076 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) 0.3875325247645378E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.1748730881 0.010872 0.848E-02
2 -229.2122726594 0.006790 0.298E-03
3 -229.2132564668 0.006836 0.613E-04
4 -229.2133481364 0.006739 0.953E-05
5 -229.2133655668 0.006702 0.792E-06
6 -229.2133684330 0.006673 0.895E-07
7 -229.2133688116 0.006662 0.114E-07
8 -229.2133688621 0.006659 0.158E-08
9 -229.2133688689 0.006658 0.219E-09
10 -229.2133688698 0.006658 0.262E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.042599 GB ] [ VIRT MEM : 37.858395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.102479 s ] [ CPU TIME: 5535.453788 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.032558 GB ] [ VIRT MEM : 37.844524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 290.104192 s ] [ CPU TIME: 5535.577236 s ] <<<<< ..
* Energy of state 1 -229.2133688698277
* S^2 of state 1 0.6657801233684976E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.030899 GB ] [ VIRT MEM : 37.839153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.485651 s ] [ CPU TIME: 5585.827834 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.030899 GB ] [ VIRT MEM : 37.839153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.486042 s ] [ CPU TIME: 5585.855623 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -229.2133688698277
.. >>>>> [ RES MEM : 13.030140 GB ] [ VIRT MEM : 37.835243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 298.616098 s ] [ CPU TIME: 5621.535314 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.030140 GB ] [ VIRT MEM : 37.835243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 298.616440 s ] [ CPU TIME: 5621.535601 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21152
* Number of fragmented tasks 336
* Number of threads for PT2 72
* Memory (Gb) 0.2262656152248383
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3337154369 0.220E-03 0.7959783336 0.0202217527 8.3403
6 -229.3336123829 0.308E-03 0.7946402030 0.0202130439 9.7329
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.292824 GB ] [ VIRT MEM : 38.063602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 318.639364 s ] [ CPU TIME: 6486.906600 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.292824 GB ] [ VIRT MEM : 38.063602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 318.639734 s ] [ CPU TIME: 6486.906913 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 0.8284417788962408
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.21336887
# PT2 -0.12043904 0.00030985
# rPT2 -0.11805035 0.00030370
#
# E+PT2 -229.33380791 0.00030985
# E+rPT2 -229.33141922 0.00030370
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 6.657801233684976E-003
E = -229.213368869828
Variance = 0.796586659191533
PT norm = 0.142247801769098
PT2 = -0.120439035202375
rPT2 = -0.118050352763782
E+PT2 = -229.333807905030 +/- 3.098497836059084E-004
E+rPT2 = -229.331419222592 +/- 3.037044941201742E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.094329756983
Vee = 238.756560710685
Vecp = 0.000000000000000E+000
T = 229.016170337519
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1437 -229.39051748
-0.1757 -229.38786768
-0.2134 -229.38640227
-0.2519 -229.38427501
-0.2971 -229.37892303
-0.3427 -229.37369646
-0.3809 -229.36965332
=========== ===================
* Number of unique alpha determinants 7483
* Number of unique beta determinants 7486
.. >>>>> [ RES MEM : 13.295197 GB ] [ VIRT MEM : 38.063602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.516293 s ] [ CPU TIME: 6585.538883 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) 0.7656067237257957E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2133696087 0.006658 0.590E-02
2 -229.2411445284 0.004506 0.281E-03
3 -229.2418550578 0.004612 0.674E-04
4 -229.2419423543 0.004612 0.558E-05
5 -229.2419569493 0.004610 0.393E-06
6 -229.2419586742 0.004609 0.478E-07
7 -229.2419588860 0.004608 0.681E-08
8 -229.2419589163 0.004608 0.107E-08
9 -229.2419589211 0.004607 0.158E-09
10 -229.2419589218 0.004607 0.201E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.338512 GB ] [ VIRT MEM : 38.108463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.153982 s ] [ CPU TIME: 6703.093717 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.318459 GB ] [ VIRT MEM : 38.080624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.156847 s ] [ CPU TIME: 6703.299811 s ] <<<<< ..
* Energy of state 1 -229.2419589218215
* S^2 of state 1 0.4606838240856809E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.305202 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.036956 s ] [ CPU TIME: 6763.180230 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.305202 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.037464 s ] [ CPU TIME: 6763.216611 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -229.2419589218215
.. >>>>> [ RES MEM : 13.306454 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 334.558717 s ] [ CPU TIME: 6805.822487 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.306454 GB ] [ VIRT MEM : 38.065887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 334.559116 s ] [ CPU TIME: 6805.822827 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 46668
* Number of fragmented tasks 4712
* Number of threads for PT2 72
* Memory (Gb) 0.4481462657451630
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3441935446 0.134E-02 0.7235614046 0.0157690115 9.4407
5 -229.3435471224 0.805E-03 0.7208716023 0.0156444875 11.5729
6 -229.3438064203 0.793E-03 0.7244302316 0.0156663228 13.2003
7 -229.3441770205 0.720E-03 0.7285072080 0.0156995348 14.3860
8 -229.3439467958 0.687E-03 0.7270368696 0.0156599451 16.0251
11 -229.3439574282 0.489E-03 0.7284851556 0.0156425360 17.0311
12 -229.3442003789 0.485E-03 0.7300724001 0.0156809353 19.0631
14 -229.3441194239 0.496E-03 0.7283074490 0.0156881434 20.3881
15 -229.3441460372 0.462E-03 0.7279141109 0.0157002309 21.6083
19 -229.3440390223 0.317E-03 0.7269286030 0.0156857604 24.1759
24 -229.3440337981 0.240E-03 0.7270269691 0.0156821364 26.0111
27 -229.3439019262 0.243E-03 0.7252136687 0.0156758370 28.0221
28 -229.3439238375 0.235E-03 0.7250185392 0.0156843954 29.0894
29 -229.3439934795 0.227E-03 0.7256858190 0.0156924116 30.3521
32 -229.3440213824 0.198E-03 0.7259958610 0.0156953737 32.2254
34 -229.3440146339 0.190E-03 0.7257200180 0.0156974542 34.1274
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.599361 GB ] [ VIRT MEM : 38.307198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.781677 s ] [ CPU TIME: 9317.831680 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.599361 GB ] [ VIRT MEM : 38.307198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 377.782079 s ] [ CPU TIME: 9317.832024 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 0.8561643004584674
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.24195892
# PT2 -0.10215269 0.00017332
# rPT2 -0.10057265 0.00017064
#
# E+PT2 -229.34411161 0.00017332
# E+rPT2 -229.34253158 0.00017064
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.606838240856809E-003
E = -229.241958921822
Variance = 0.726502164365699
PT norm = 0.125340919753832
PT2 = -0.102152685717857
rPT2 = -0.100572654500940
E+PT2 = -229.344111607539 +/- 1.733165137812393E-004
E+rPT2 = -229.342531576323 +/- 1.706357668164673E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.101057511767
Vee = 238.715671260538
Vecp = 0.000000000000000E+000
T = 229.035197490456
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1181 -229.40647586
-0.1437 -229.39742934
-0.1757 -229.39275388
-0.2134 -229.39008809
-0.2519 -229.38759567
-0.2971 -229.38282187
-0.3427 -229.37806436
=========== ===================
* Number of unique alpha determinants 14262
* Number of unique beta determinants 14255
.. >>>>> [ RES MEM : 13.604408 GB ] [ VIRT MEM : 38.307198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 383.334971 s ] [ CPU TIME: 9426.953625 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) 0.1508993171155453
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2419594559 0.004607 0.401E-02
2 -229.2623937198 0.003289 0.246E-03
3 -229.2629694655 0.003378 0.551E-04
4 -229.2630479351 0.003388 0.507E-05
5 -229.2630623214 0.003384 0.458E-06
6 -229.2630645267 0.003384 0.785E-07
7 -229.2630649178 0.003385 0.147E-07
8 -229.2630649892 0.003385 0.233E-08
9 -229.2630650000 0.003385 0.314E-09
10 -229.2630650014 0.003385 0.417E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.687298 GB ] [ VIRT MEM : 38.405926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.037109 s ] [ CPU TIME: 9764.666420 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.647163 GB ] [ VIRT MEM : 38.350254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 388.042640 s ] [ CPU TIME: 9765.064681 s ] <<<<< ..
* Energy of state 1 -229.2630650013845
* S^2 of state 1 0.3384535264101048E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.616505 GB ] [ VIRT MEM : 38.315056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.026478 s ] [ CPU TIME: 9833.754645 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.616505 GB ] [ VIRT MEM : 38.315056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 391.027076 s ] [ CPU TIME: 9833.797380 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -229.2630650013845
.. >>>>> [ RES MEM : 13.626175 GB ] [ VIRT MEM : 38.324844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393.591537 s ] [ CPU TIME: 9877.231557 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.626175 GB ] [ VIRT MEM : 38.324844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393.592036 s ] [ CPU TIME: 9877.231996 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 95604
* Number of fragmented tasks 5783
* Number of threads for PT2 72
* Memory (Gb) 0.8919075667858124
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3516657978 0.145E-02 0.6617450303 0.0127068974 15.5675
4 -229.3513098458 0.125E-02 0.6597678315 0.0126605983 16.9895
5 -229.3517160682 0.105E-02 0.6659909062 0.0126703016 20.0105
6 -229.3517431902 0.734E-03 0.6673061390 0.0126522873 21.7535
7 -229.3519039401 0.637E-03 0.6680030883 0.0126886631 23.5785
8 -229.3513562102 0.771E-03 0.6631648341 0.0126228823 25.7845
9 -229.3512009691 0.696E-03 0.6604476227 0.0126254263 27.2055
10 -229.3512713396 0.602E-03 0.6602527913 0.0126479065 28.2654
12 -229.3514908176 0.513E-03 0.6640452021 0.0126452348 29.4345
14 -229.3515165839 0.430E-03 0.6635147528 0.0126582959 32.4117
17 -229.3516979095 0.373E-03 0.6653012766 0.0126747910 34.0670
19 -229.3514651473 0.389E-03 0.6632259538 0.0126478753 37.4427
20 -229.3514652979 0.354E-03 0.6639010805 0.0126387002 39.2346
24 -229.3512565766 0.313E-03 0.6619893580 0.0126153423 41.3480
27 -229.3514122456 0.320E-03 0.6632879190 0.0126356558 43.2525
28 -229.3514027591 0.321E-03 0.6628577645 0.0126388551 46.3334
30 -229.3514773253 0.296E-03 0.6635269736 0.0126470094 48.1155
32 -229.3515453331 0.274E-03 0.6637785796 0.0126598212 50.4457
34 -229.3515579732 0.273E-03 0.6636988472 0.0126639486 52.4616
37 -229.3516692232 0.258E-03 0.6650141187 0.0126726273 54.0935
39 -229.3516770874 0.244E-03 0.6652231820 0.0126720198 55.6565
40 -229.3517267946 0.243E-03 0.6659345835 0.0126743936 56.7025
42 -229.3517271789 0.234E-03 0.6658551347 0.0126760286 57.8745
43 -229.3517025090 0.230E-03 0.6656408284 0.0126730087 59.4157
45 -229.3517153077 0.213E-03 0.6660389938 0.0126707267 60.4975
47 -229.3516225361 0.210E-03 0.6651752912 0.0126607090 62.1655
50 -229.3517033468 0.207E-03 0.6659590836 0.0126689715 64.7306
51 -229.3517070344 0.203E-03 0.6659495395 0.0126699028 65.7385
55 -229.3516717928 0.188E-03 0.6652635803 0.0126712107 67.1853
58 -229.3516567118 0.171E-03 0.6650385344 0.0126703987 68.4125
60 -229.3516814070 0.163E-03 0.6652661321 0.0126739319 69.6338
63 -229.3517612472 0.163E-03 0.6660627768 0.0126819141 71.2565
67 -229.3518012319 0.150E-03 0.6666736194 0.0126834262 72.2879
69 -229.3518051782 0.144E-03 0.6667151048 0.0126843066 73.6220
70 -229.3517953804 0.143E-03 0.6665980408 0.0126835474 75.4197
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.304726 GB ] [ VIRT MEM : 38.896481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.341494 s ] [ CPU TIME: 15305.254365 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.304726 GB ] [ VIRT MEM : 38.896481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 477.341972 s ] [ CPU TIME: 15305.254801 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 0.8761217853863088
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.26306500
# PT2 -0.08874065 0.00014074
# rPT2 -0.08762917 0.00013898
#
# E+PT2 -229.35180566 0.00014074
# E+rPT2 -229.35069417 0.00013898
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.384535264101048E-003
E = -229.263065001384
Variance = 0.666754278110814
PT norm = 0.112623097638764
PT2 = -8.874065447227689E-002
rPT2 = -8.762916940676108E-002
E+PT2 = -229.351805655857 +/- 1.407406515311864E-004
E+rPT2 = -229.350694170791 +/- 1.389778615989040E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.079186805631
Vee = 238.659271512301
Vecp = 0.000000000000000E+000
T = 229.048620452994
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1006 -229.40595605
-0.1181 -229.40624179
-0.1437 -229.40032193
-0.1757 -229.39583830
-0.2134 -229.39288567
-0.2519 -229.39029528
-0.2971 -229.38594817
=========== ===================
* Number of unique beta determinants 26716
* Number of unique alpha determinants 26713
.. >>>>> [ RES MEM : 14.319447 GB ] [ VIRT MEM : 38.899448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.799983 s ] [ CPU TIME: 15506.359730 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) 0.2963329441845417
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2630651130 0.003385 0.260E-02
2 -229.2772229330 0.002457 0.185E-03
3 -229.2776571388 0.002503 0.416E-04
4 -229.2777221541 0.002504 0.460E-05
5 -229.2777358043 0.002490 0.460E-06
6 -229.2777381335 0.002489 0.892E-07
7 -229.2777386006 0.002490 0.191E-07
8 -229.2777386976 0.002490 0.331E-08
9 -229.2777387126 0.002490 0.460E-09
10 -229.2777387147 0.002490 0.678E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.510902 GB ] [ VIRT MEM : 39.123116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574.002612 s ] [ CPU TIME: 16663.600774 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.430473 GB ] [ VIRT MEM : 39.012268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574.013624 s ] [ CPU TIME: 16664.391977 s ] <<<<< ..
* Energy of state 1 -229.2777387146714
* S^2 of state 1 0.2489882762096689E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.332066 GB ] [ VIRT MEM : 38.910156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 577.039126 s ] [ CPU TIME: 16743.554847 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.332066 GB ] [ VIRT MEM : 38.910156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 577.039932 s ] [ CPU TIME: 16743.613016 s ] <<<<< ..
* Number of selectors 163832
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -229.2777387146714
.. >>>>> [ RES MEM : 14.355225 GB ] [ VIRT MEM : 38.930183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.217775 s ] [ CPU TIME: 16782.521719 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.355225 GB ] [ VIRT MEM : 38.930183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 579.218438 s ] [ CPU TIME: 16782.522323 s ] <<<<< ..
* Number of selectors 163832
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 188704
* Number of fragmented tasks 6696
* Number of threads for PT2 72
* Memory (Gb) 1.779429952204227
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3586578008 0.177E-02 0.6315164732 0.0109475327 28.2497
4 -229.3582623122 0.132E-02 0.6329271541 0.0108397057 30.2082
5 -229.3578033441 0.119E-02 0.6272292077 0.0108062592 32.4784
6 -229.3576669582 0.918E-03 0.6279412588 0.0107605276 36.0472
7 -229.3581365900 0.914E-03 0.6331524927 0.0108026441 40.1710
8 -229.3579482236 0.761E-03 0.6291741896 0.0108136707 43.7966
9 -229.3576757545 0.749E-03 0.6259362878 0.0107949571 46.2192
11 -229.3578164983 0.673E-03 0.6276318768 0.0108072343 49.7462
12 -229.3577432835 0.624E-03 0.6264299627 0.0108079770 52.1112
15 -229.3573941404 0.510E-03 0.6224713549 0.0107743645 57.0962
17 -229.3575840169 0.508E-03 0.6247077130 0.0107877000 58.9768
18 -229.3576031352 0.479E-03 0.6247666915 0.0107908175 60.9052
19 -229.3575669678 0.472E-03 0.6239731665 0.0107936207 64.0282
20 -229.3575276919 0.440E-03 0.6230558398 0.0107974839 67.7142
24 -229.3575274382 0.416E-03 0.6232730785 0.0107939748 69.2525
26 -229.3575084201 0.385E-03 0.6235527399 0.0107865372 71.1062
27 -229.3575514062 0.377E-03 0.6239288582 0.0107917413 76.0392
29 -229.3576419087 0.351E-03 0.6244834809 0.0108048526 78.2572
30 -229.3576180253 0.338E-03 0.6242233705 0.0108016272 81.1095
31 -229.3575979254 0.321E-03 0.6242017213 0.0107973541 83.6003
34 -229.3575659798 0.288E-03 0.6236390976 0.0107972110 88.3362
36 -229.3576140283 0.288E-03 0.6238899029 0.0108046372 89.9515
39 -229.3577193683 0.289E-03 0.6254257104 0.0108085040 91.6932
41 -229.3578052292 0.274E-03 0.6263881587 0.0108157313 95.8982
43 -229.3577855303 0.247E-03 0.6261002957 0.0108151252 99.5292
46 -229.3577539735 0.223E-03 0.6259582520 0.0108091656 101.7762
47 -229.3577738750 0.219E-03 0.6259249896 0.0108142376 105.5682
51 -229.3578085637 0.225E-03 0.6263188261 0.0108168429 107.3411
53 -229.3579047588 0.213E-03 0.6270926807 0.0108291650 108.6052
54 -229.3578692688 0.212E-03 0.6267580344 0.0108251749 109.9592
55 -229.3578378629 0.210E-03 0.6264061777 0.0108224831 111.4959
58 -229.3579279496 0.210E-03 0.6272122209 0.0108327795 113.3457
60 -229.3579278020 0.189E-03 0.6270408343 0.0108350105 116.0562
63 -229.3579351256 0.181E-03 0.6271712189 0.0108350702 119.8676
68 -229.3579006596 0.172E-03 0.6268139098 0.0108310998 121.1044
74 -229.3578783540 0.162E-03 0.6266213606 0.0108277241 126.8634
77 -229.3578847651 0.157E-03 0.6266331325 0.0108289172 129.4322
80 -229.3578900634 0.145E-03 0.6266321750 0.0108300421 131.5502
82 -229.3578722080 0.142E-03 0.6264688660 0.0108280386 134.6944
89 -229.3579627672 0.148E-03 0.6272144991 0.0108395838 138.6008
91 -229.3579199007 0.148E-03 0.6267566106 0.0108355063 140.9630
96 -229.3579171775 0.142E-03 0.6268182436 0.0108342524 143.5231
97 -229.3579277160 0.141E-03 0.6269275484 0.0108350844 146.4097
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.891956 GB ] [ VIRT MEM : 39.196873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 734.961858 s ] [ CPU TIME: 27311.873547 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.891956 GB ] [ VIRT MEM : 39.196873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 734.962545 s ] [ CPU TIME: 27311.874177 s ] <<<<< ..
* Number of selectors 163832
* 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 0.8888249446363922
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.27773871
# PT2 -0.08021462 0.00013737
# rPT2 -0.07935462 0.00013590
#
# E+PT2 -229.35795333 0.00013737
# E+rPT2 -229.35709333 0.00013590
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.489882762096689E-003
E = -229.277738714671
Variance = 0.627218321144305
PT norm = 0.104103022950395
PT2 = -8.021461601212342E-002
rPT2 = -7.935461517999889E-002
E+PT2 = -229.357953330684 +/- 1.373713461986701E-004
E+rPT2 = -229.357093329851 +/- 1.358985538583931E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.064677721720
Vee = 238.621066334537
Vecp = 0.000000000000000E+000
T = 229.057642833560
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0876 -229.41846253
-0.1006 -229.41087642
-0.1181 -229.40872309
-0.1437 -229.40320325
-0.1757 -229.39867324
-0.2134 -229.39549905
-0.2519 -229.39281156
=========== ===================
* Number of unique beta determinants 50556
* Number of unique alpha determinants 50630
.. >>>>> [ RES MEM : 14.946117 GB ] [ VIRT MEM : 39.227646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 749.739463 s ] [ CPU TIME: 27696.433502 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) 0.5842637680470943
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2777387791 0.002490 0.154E-02
2 -229.2867408374 0.002142 0.117E-03
3 -229.2870339808 0.002204 0.277E-04
4 -229.2870797491 0.002213 0.372E-05
5 -229.2870908986 0.002200 0.402E-06
6 -229.2870930871 0.002200 0.899E-07
7 -229.2870935869 0.002202 0.207E-07
8 -229.2870936915 0.002202 0.373E-08
9 -229.2870937087 0.002202 0.602E-09
10 -229.2870937114 0.002202 0.103E-09
11 -229.2870937119 0.002202 0.184E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.994991 GB ] [ VIRT MEM : 39.321129 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 866.379362 s ] [ CPU TIME: 30993.748017 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.672901 GB ] [ VIRT MEM : 38.953442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 866.446378 s ] [ CPU TIME: 30998.561658 s ] <<<<< ..
* Energy of state 1 -229.2870937118987
* S^2 of state 1 0.2202284642649343E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.617393 GB ] [ VIRT MEM : 38.891895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 873.855171 s ] [ CPU TIME: 31106.299810 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 14.617393 GB ] [ VIRT MEM : 38.891895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 873.856383 s ] [ CPU TIME: 31106.387179 s ] <<<<< ..
* Number of selectors 327664
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -229.2870937118987
.. >>>>> [ RES MEM : 14.673534 GB ] [ VIRT MEM : 38.941235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.516026 s ] [ CPU TIME: 31153.082921 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 14.673534 GB ] [ VIRT MEM : 38.941235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.517093 s ] [ CPU TIME: 31153.083927 s ] <<<<< ..
* Number of selectors 327664
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 368132
* Number of fragmented tasks 7450
* Number of threads for PT2 72
* Memory (Gb) 3.554474939703941
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3605917453 0.834E-03 0.5845847890 0.0096553097 56.7171
4 -229.3606245408 0.554E-03 0.5855518470 0.0096454513 60.1719
5 -229.3609863498 0.612E-03 0.5897842092 0.0096757617 61.7950
6 -229.3614024865 0.640E-03 0.5963194030 0.0096845530 72.6530
7 -229.3614367715 0.538E-03 0.5959854545 0.0096941330 78.4780
8 -229.3609988307 0.676E-03 0.5917905054 0.0096432348 81.3029
10 -229.3614451716 0.667E-03 0.5956863239 0.0096935148 82.8610
11 -229.3614491202 0.568E-03 0.5958270022 0.0096870910 90.9139
12 -229.3615872989 0.561E-03 0.5972683349 0.0097031945 96.2060
14 -229.3615410355 0.514E-03 0.5957474558 0.0097157738 105.0691
18 -229.3615935380 0.404E-03 0.5973204668 0.0097063043 109.0122
20 -229.3613662545 0.387E-03 0.5946150359 0.0096888936 122.3887
24 -229.3612836338 0.323E-03 0.5939274934 0.0096769719 124.2623
27 -229.3611701792 0.316E-03 0.5930351888 0.0096617675 139.3630
30 -229.3614795563 0.332E-03 0.5960329581 0.0096964570 147.8373
32 -229.3613902910 0.306E-03 0.5950120675 0.0096891091 151.1079
35 -229.3615404220 0.290E-03 0.5958998638 0.0097123569 152.2479
36 -229.3616219981 0.280E-03 0.5967558395 0.0097197705 159.8899
38 -229.3617417578 0.268E-03 0.5980365715 0.0097304989 161.6490
40 -229.3617903647 0.261E-03 0.5987328020 0.0097335352 164.1702
41 -229.3618378899 0.259E-03 0.5994697581 0.0097349859 169.6351
42 -229.3617999578 0.256E-03 0.5991676220 0.0097294850 175.0419
45 -229.3617675722 0.256E-03 0.5989182998 0.0097253629 178.0600
47 -229.3617141389 0.258E-03 0.5983825963 0.0097200735 183.2451
49 -229.3617981650 0.256E-03 0.5991276902 0.0097301608 185.6899
50 -229.3617589085 0.254E-03 0.5987213021 0.0097259890 189.5836
52 -229.3617566266 0.257E-03 0.5983474036 0.0097311250 192.7318
55 -229.3617935014 0.243E-03 0.5991345839 0.0097293740 194.7347
58 -229.3617356918 0.237E-03 0.5985514474 0.0097232674 206.2072
63 -229.3617585903 0.217E-03 0.5987383151 0.0097262852 207.7440
69 -229.3617563678 0.206E-03 0.5987040827 0.0097269394 218.2740
75 -229.3618142263 0.188E-03 0.5991690563 0.0097341185 220.5329
77 -229.3618214182 0.187E-03 0.5992705339 0.0097345097 226.3199
80 -229.3618794258 0.189E-03 0.6000430869 0.0097383481 228.8189
84 -229.3617769481 0.189E-03 0.5988016548 0.0097314244 233.5429
86 -229.3617853313 0.186E-03 0.5988974521 0.0097321091 237.3159
87 -229.3617608614 0.186E-03 0.5985945763 0.0097303245 243.7749
93 -229.3618026992 0.168E-03 0.5989140913 0.0097360078 244.9249
97 -229.3618044975 0.156E-03 0.5989409450 0.0097362511 247.6779
100 -229.3618018057 0.152E-03 0.5988269909 0.0097369392 250.2316
104 -229.3618337685 0.146E-03 0.5991054228 0.0097409993 256.5350
105 -229.3618365362 0.145E-03 0.5991501169 0.0097409501 260.8889
110 -229.3618312727 0.141E-03 0.5991275832 0.0097403896 263.8370
116 -229.3617901735 0.138E-03 0.5988022392 0.0097350307 265.7979
118 -229.3617939738 0.137E-03 0.5988509172 0.0097354785 271.6959
120 -229.3617953026 0.135E-03 0.5988546851 0.0097357059 280.5154
131 -229.3617648545 0.125E-03 0.5985128680 0.0097324906 283.4704
134 -229.3617480628 0.123E-03 0.5983687467 0.0097305105 287.2753
135 -229.3617402879 0.123E-03 0.5983045802 0.0097294879 289.3349
136 -229.3617319467 0.120E-03 0.5983002571 0.0097277094 293.9599
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.287552 GB ] [ VIRT MEM : 39.215004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1180.755449 s ] [ CPU TIME: 52287.937420 s ] <<<<< ..
* Number of generators 327664
.. >>>>> [ RES MEM : 15.287552 GB ] [ VIRT MEM : 39.215004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1180.756506 s ] [ CPU TIME: 52287.938414 s ] <<<<< ..
* Number of selectors 327664
* 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 0.8970055194253134
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.28709371
# PT2 -0.07463823 0.00012037
# rPT2 -0.07391917 0.00011921
#
# E+PT2 -229.36173195 0.00012037
# E+rPT2 -229.36101288 0.00011921
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.202284642649343E-003
E = -229.287093711899
Variance = 0.598300257070011
PT norm = 9.862915107500154E-002
PT2 = -7.463823481742028E-002
rPT2 = -7.391917060361132E-002
E+PT2 = -229.361731946716 +/- 1.203720560018140E-004
E+rPT2 = -229.361012882502 +/- 1.192123924858528E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.052012908396
Vee = 238.593659007329
Vecp = 0.000000000000000E+000
T = 229.063030350217
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0794 -229.41431672
-0.0876 -229.41684127
-0.1006 -229.41222381
-0.1181 -229.40996206
-0.1437 -229.40497324
-0.1757 -229.40061139
-0.2134 -229.39741287
=========== ===================
* Number of unique beta determinants 96903
* Number of unique alpha determinants 95183
.. >>>>> [ RES MEM : 15.440979 GB ] [ VIRT MEM : 39.320816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1207.458137 s ] [ CPU TIME: 53328.024022 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) 1.155531704425812
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2870938075 0.002202 0.788E-03
2 -229.2922439765 0.002220 0.613E-04
3 -229.2924187156 0.002277 0.147E-04
4 -229.2924443782 0.002282 0.240E-05
5 -229.2924511952 0.002269 0.256E-06
6 -229.2924526385 0.002266 0.635E-07
7 -229.2924529978 0.002268 0.170E-07
8 -229.2924530843 0.002269 0.351E-08
9 -229.2924531006 0.002269 0.630E-09
10 -229.2924531036 0.002269 0.116E-09
11 -229.2924531041 0.002269 0.241E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.055779 GB ] [ VIRT MEM : 40.022163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1410.678420 s ] [ CPU TIME: 63000.397733 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.411278 GB ] [ VIRT MEM : 39.288265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1410.790908 s ] [ CPU TIME: 63007.894575 s ] <<<<< ..
* Energy of state 1 -229.2924531041270
* S^2 of state 1 0.2269093869895099E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.290527 GB ] [ VIRT MEM : 39.162369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1419.389039 s ] [ CPU TIME: 63140.912722 s ] <<<<< ..
* Number of generators 655322
.. >>>>> [ RES MEM : 15.290527 GB ] [ VIRT MEM : 39.162369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1419.390916 s ] [ CPU TIME: 63141.045817 s ] <<<<< ..
* Number of selectors 655322
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -229.2924531041270
.. >>>>> [ RES MEM : 15.422199 GB ] [ VIRT MEM : 39.280563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1421.954045 s ] [ CPU TIME: 63202.231107 s ] <<<<< ..
* Number of generators 655322
.. >>>>> [ RES MEM : 15.422199 GB ] [ VIRT MEM : 39.280563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1421.955772 s ] [ CPU TIME: 63202.232774 s ] <<<<< ..
* Number of selectors 655322
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 733585
* Number of fragmented tasks 7949
* Number of threads for PT2 72
* Memory (Gb) 7.104601528272033
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3636927940 0.460E-03 0.5755383845 0.0091885450 107.3503
4 -229.3633145296 0.638E-03 0.5706430696 0.0091570685 124.0412
5 -229.3631526412 0.433E-03 0.5696895421 0.0091253155 134.6263
6 -229.3629162749 0.465E-03 0.5668408469 0.0091045011 145.7751
7 -229.3635142864 0.736E-03 0.5724528855 0.0091738979 150.1540
8 -229.3635688894 0.614E-03 0.5740807945 0.0091589009 165.0243
9 -229.3635830087 0.551E-03 0.5739573261 0.0091621287 176.2037
11 -229.3637040136 0.513E-03 0.5756919301 0.0091678658 181.2133
12 -229.3636378220 0.431E-03 0.5749050432 0.0091628767 187.4483
15 -229.3636914044 0.434E-03 0.5755036359 0.0091671950 198.3807
19 -229.3639627463 0.374E-03 0.5790877789 0.0091782645 209.1852
20 -229.3639033263 0.364E-03 0.5783879474 0.0091738785 230.2803
21 -229.3638517629 0.350E-03 0.5781461877 0.0091634630 236.8963
26 -229.3637072698 0.301E-03 0.5773647996 0.0091394307 243.2663
27 -229.3636881694 0.277E-03 0.5775191309 0.0091323060 245.3433
28 -229.3637986182 0.289E-03 0.5782585141 0.0091485304 273.8304
31 -229.3636846734 0.287E-03 0.5772239656 0.0091358409 283.7144
35 -229.3638743165 0.291E-03 0.5789211826 0.0091569614 304.3534
39 -229.3637780011 0.266E-03 0.5783241694 0.0091419869 320.0028
43 -229.3637648691 0.251E-03 0.5779210081 0.0091439136 348.4963
48 -229.3636394389 0.232E-03 0.5767582876 0.0091293308 350.9480
49 -229.3635914105 0.233E-03 0.5761985088 0.0091253755 361.1062
51 -229.3636060882 0.220E-03 0.5765182733 0.0091246050 373.9673
56 -229.3637155557 0.204E-03 0.5776140172 0.0091370646 384.0413
67 -229.3638640926 0.174E-03 0.5786760069 0.0091576887 388.0394
68 -229.3638274663 0.175E-03 0.5782991295 0.0091540392 401.4483
74 -229.3639268523 0.169E-03 0.5793352853 0.0091635457 403.6273
77 -229.3639555015 0.167E-03 0.5795620232 0.0091671824 437.2473
84 -229.3638076420 0.163E-03 0.5778085572 0.0091558636 443.4839
92 -229.3637677795 0.148E-03 0.5774708079 0.0091509813 451.9220
93 -229.3637903449 0.148E-03 0.5776694328 0.0091536351 457.8643
95 -229.3637898205 0.145E-03 0.5777692583 0.0091515915 465.4943
96 -229.3637923666 0.144E-03 0.5778177262 0.0091517342 466.5823
98 -229.3637836842 0.144E-03 0.5776781287 0.0091514549 471.4823
101 -229.3638293782 0.143E-03 0.5781606102 0.0091558677 473.5223
102 -229.3638196181 0.141E-03 0.5780636943 0.0091548268 476.0785
107 -229.3638394696 0.140E-03 0.5781056365 0.0091587513 507.3234
122 -229.3638854969 0.132E-03 0.5785586109 0.0091633427 514.3512
123 -229.3639022253 0.132E-03 0.5787102677 0.0091652013 527.2200
129 -229.3638602566 0.127E-03 0.5783204345 0.0091609587 531.0230
131 -229.3638700857 0.127E-03 0.5783688820 0.0091626108 536.3213
132 -229.3638819898 0.126E-03 0.5784723292 0.0091641397 543.4174
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.722771 GB ] [ VIRT MEM : 39.084385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1975.475936 s ] [ CPU TIME: 102246.431252 s ] <<<<< ..
* Number of generators 655322
.. >>>>> [ RES MEM : 15.722771 GB ] [ VIRT MEM : 39.084385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1975.477653 s ] [ CPU TIME: 102246.432920 s ] <<<<< ..
* Number of selectors 655322
* 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 0.9016968742133259
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29245310
# PT2 -0.07141782 0.00012213
# rPT2 -0.07076940 0.00012102
#
# E+PT2 -229.36387092 0.00012213
# E+rPT2 -229.36322250 0.00012102
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.269093869895099E-003
E = -229.292453104127
Variance = 0.578380933512635
PT norm = 9.572082364442959E-002
PT2 = -7.141781905326530E-002
rPT2 = -7.076939615386832E-002
E+PT2 = -229.363870923180 +/- 1.221254963416442E-004
E+rPT2 = -229.363222500281 +/- 1.210166838705005E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.041535527265
Vee = 238.574097624648
Vecp = 0.000000000000000E+000
T = 229.066754959539
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0739 -229.41286838
-0.0794 -229.41381824
-0.0876 -229.41598401
-0.1006 -229.41266069
-0.1181 -229.41057795
-0.1437 -229.40604101
-0.1757 -229.40189583
=========== ===================
* Number of unique beta determinants 181644
* Number of unique alpha determinants 181692
.. >>>>> [ RES MEM : 15.793221 GB ] [ VIRT MEM : 39.142735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2024.930230 s ] [ CPU TIME: 104922.096434 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) 2.275152195245028
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2924531069 0.002269 0.383E-03
2 -229.2952861711 0.002516 0.276E-04
3 -229.2953748813 0.002582 0.628E-05
4 -229.2953856321 0.002595 0.985E-06
5 -229.2953883661 0.002594 0.997E-07
6 -229.2953889451 0.002595 0.243E-07
7 -229.2953890791 0.002597 0.681E-08
8 -229.2953891165 0.002597 0.170E-08
9 -229.2953891250 0.002597 0.339E-09
10 -229.2953891267 0.002597 0.705E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.640419 GB ] [ VIRT MEM : 40.227463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2444.387422 s ] [ CPU TIME: 129804.094360 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.410011 GB ] [ VIRT MEM : 38.761143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2444.547554 s ] [ CPU TIME: 129810.315494 s ] <<<<< ..
* Energy of state 1 -229.2953891266760
* S^2 of state 1 0.2597050136473251E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.092300 GB ] [ VIRT MEM : 38.435921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2459.730390 s ] [ CPU TIME: 130023.229150 s ] <<<<< ..
* Number of generators 1310592
.. >>>>> [ RES MEM : 15.092300 GB ] [ VIRT MEM : 38.435921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2459.733698 s ] [ CPU TIME: 130023.466921 s ] <<<<< ..
* Number of selectors 1310592
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -229.2953891266760
.. >>>>> [ RES MEM : 15.297176 GB ] [ VIRT MEM : 38.612209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2462.515177 s ] [ CPU TIME: 130090.550361 s ] <<<<< ..
* Number of generators 1310592
.. >>>>> [ RES MEM : 15.297176 GB ] [ VIRT MEM : 38.612209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2462.518224 s ] [ CPU TIME: 130090.553344 s ] <<<<< ..
* Number of selectors 1310592
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1440526
* Number of fragmented tasks 8226
* Number of threads for PT2 72
* Memory (Gb) 14.20485345959663
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3646551221 0.101E-02 0.5708474690 0.0087498221 238.1452
5 -229.3650137502 0.510E-03 0.5714196749 0.0088338217 293.8435
6 -229.3648351950 0.431E-03 0.5685923828 0.0088224666 329.6652
8 -229.3651247715 0.436E-03 0.5707415805 0.0088611703 346.6053
12 -229.3642593352 0.485E-03 0.5652369982 0.0087240627 380.0422
14 -229.3646846916 0.567E-03 0.5693297484 0.0087690572 401.7053
15 -229.3648154565 0.544E-03 0.5706500043 0.0087823736 411.6663
18 -229.3649985132 0.504E-03 0.5715708313 0.0088127142 470.3093
20 -229.3649687440 0.473E-03 0.5702339021 0.0088245423 504.8240
28 -229.3649576467 0.368E-03 0.5684103530 0.0088436730 549.6632
29 -229.3650008508 0.359E-03 0.5687507547 0.0088483019 588.8632
31 -229.3649838687 0.342E-03 0.5678679084 0.0088558950 594.0893
35 -229.3650251107 0.299E-03 0.5678875616 0.0088647345 601.5828
37 -229.3649359096 0.295E-03 0.5672080413 0.0088523898 610.5142
38 -229.3649472702 0.293E-03 0.5673350538 0.0088530833 623.7512
39 -229.3649153402 0.287E-03 0.5667744404 0.0088532135 639.3902
42 -229.3649866352 0.286E-03 0.5675056651 0.0088607208 647.4222
43 -229.3650088601 0.280E-03 0.5678415337 0.0088615959 680.9093
44 -229.3649384924 0.283E-03 0.5672301881 0.0088527969 694.6342
47 -229.3649862074 0.265E-03 0.5675803061 0.0088593984 715.1582
52 -229.3651777599 0.266E-03 0.5692190100 0.0088825521 749.2552
68 -229.3653239852 0.213E-03 0.5706004797 0.0088997509 764.1542
69 -229.3653005728 0.211E-03 0.5704062287 0.0088968675 775.0132
71 -229.3652821283 0.204E-03 0.5703405837 0.0088929997 778.4426
76 -229.3653278314 0.202E-03 0.5707213467 0.0088988555 801.1903
77 -229.3653308467 0.199E-03 0.5706972490 0.0088998301 814.3365
80 -229.3653588742 0.192E-03 0.5710103688 0.0089024897 820.2682
82 -229.3653721124 0.191E-03 0.5710582283 0.0089050219 832.1102
84 -229.3654179971 0.185E-03 0.5715956536 0.0089091627 842.0367
87 -229.3653861676 0.181E-03 0.5713145750 0.0089052736 858.4992
92 -229.3654249919 0.168E-03 0.5716393076 0.0089100619 865.9953
95 -229.3654483866 0.166E-03 0.5719398043 0.0089116130 872.2785
96 -229.3654489438 0.163E-03 0.5719919751 0.0089108216 889.6004
97 -229.3654609620 0.161E-03 0.5720780678 0.0089124783 898.7182
101 -229.3654902484 0.161E-03 0.5724699538 0.0089143206 908.9112
104 -229.3654638431 0.157E-03 0.5722199964 0.0089111437 910.2844
105 -229.3654841014 0.157E-03 0.5723523976 0.0089140278 919.7134
107 -229.3654810215 0.154E-03 0.5723428630 0.0089134326 923.4142
109 -229.3654941458 0.149E-03 0.5724469261 0.0089149553 938.9402
114 -229.3654482186 0.145E-03 0.5719078608 0.0089111402 946.1672
118 -229.3653976707 0.143E-03 0.5713313138 0.0089067391 973.2393
120 -229.3654296074 0.144E-03 0.5716927995 0.0089095158 976.3821
123 -229.3654106655 0.141E-03 0.5714968012 0.0089075253 982.1262
125 -229.3654151461 0.139E-03 0.5715478181 0.0089078327 996.5702
126 -229.3654288089 0.139E-03 0.5717173519 0.0089089977 1002.0934
128 -229.3654347959 0.136E-03 0.5717796475 0.0089096659 1011.0302
131 -229.3654337533 0.134E-03 0.5717617366 0.0089096327 1015.7795
133 -229.3654171441 0.126E-03 0.5716714275 0.0089072860 1023.1782
134 -229.3654145862 0.125E-03 0.5716394309 0.0089071302 1050.2312
142 -229.3653734096 0.122E-03 0.5710160783 0.0089058361 1065.1962
143 -229.3653514264 0.123E-03 0.5707775406 0.0089038378 1069.6916
146 -229.3653290740 0.122E-03 0.5705346548 0.0089017919 1078.7779
149 -229.3653133238 0.117E-03 0.5704156306 0.0088999560 1081.8060
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.506477 GB ] [ VIRT MEM : 39.395573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3558.091628 s ] [ CPU TIME: 207595.594134 s ] <<<<< ..
* Number of generators 1310592
.. >>>>> [ RES MEM : 16.506477 GB ] [ VIRT MEM : 39.395573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3558.094841 s ] [ CPU TIME: 207595.597278 s ] <<<<< ..
* Number of selectors 1310592
* 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 0.9039254791104918
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29538913
# PT2 -0.06992333 0.00011637
# rPT2 -0.06930653 0.00011534
#
# E+PT2 -229.36531245 0.00011637
# E+rPT2 -229.36469566 0.00011534
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.597050136473251E-003
E = -229.295389126676
Variance = 0.570445061569813
PT norm = 9.433694602890233E-002
PT2 = -6.992332529077888E-002
rPT2 = -6.930653460090952E-002
E+PT2 = -229.365312451967 +/- 1.163704203769096E-004
E+rPT2 = -229.364695661277 +/- 1.153439218291621E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.039761300880
Vee = 238.564971735773
Vecp = 0.000000000000000E+000
T = 229.071170599479
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0708 -229.43449016
-0.0739 -229.41882742
-0.0794 -229.41596958
-0.0876 -229.41670522
-0.1006 -229.41346657
-0.1181 -229.41130380
-0.1437 -229.40696435
=========== ===================
* Number of unique beta determinants 349935
* Number of unique alpha determinants 349250
.. >>>>> [ RES MEM : 15.797726 GB ] [ VIRT MEM : 38.837914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3663.689707 s ] [ CPU TIME: 214293.237855 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) 4.510449379682541
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2953891281 0.002597 0.153E-03
2 -229.2966431016 0.002866 0.754E-05
3 -229.2966734772 0.002903 0.175E-05
4 -229.2966762030 0.002908 0.219E-06
5 -229.2966767774 0.002907 0.195E-07
6 -229.2966768935 0.002907 0.498E-08
7 -229.2966769207 0.002908 0.131E-08
8 -229.2966769280 0.002908 0.327E-09
9 -229.2966769297 0.002908 0.668E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.829449 GB ] [ VIRT MEM : 42.460320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4550.982295 s ] [ CPU TIME: 272523.461879 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.485706 GB ] [ VIRT MEM : 39.529156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4551.253346 s ] [ CPU TIME: 272529.859867 s ] <<<<< ..
* Energy of state 1 -229.2966769297420
* S^2 of state 1 0.2907797766965196E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.973198 GB ] [ VIRT MEM : 38.912022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4581.742324 s ] [ CPU TIME: 272914.090510 s ] <<<<< ..
* Number of generators 2620967
.. >>>>> [ RES MEM : 15.973198 GB ] [ VIRT MEM : 38.912022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4581.748466 s ] [ CPU TIME: 272914.531662 s ] <<<<< ..
* Number of selectors 2620967
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -229.2966769297420
.. >>>>> [ RES MEM : 16.395008 GB ] [ VIRT MEM : 39.277592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4585.457344 s ] [ CPU TIME: 273022.591950 s ] <<<<< ..
* Number of generators 2620967
.. >>>>> [ RES MEM : 16.395008 GB ] [ VIRT MEM : 39.277592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4585.463093 s ] [ CPU TIME: 273022.597628 s ] <<<<< ..
* Number of selectors 2620967
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2842111
* Number of fragmented tasks 8288
* Number of threads for PT2 72
* Memory (Gb) 18.30064078453928
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3655684361 0.121E-02 0.5651236020 0.0087479562 417.4897
4 -229.3654071345 0.543E-03 0.5612513845 0.0087533794 462.3378
5 -229.3658762052 0.635E-03 0.5665017050 0.0087945445 491.5526
new script
2020-11-10 09:56:49 +01:00
6 -229.3653565337 0.787E-03 0.5604987457 0.0087447372 538.7589
7 -229.3652901285 0.663E-03 0.5601539386 0.0087308426 593.1012
8 -229.3651588572 0.605E-03 0.5584507513 0.0087212861 655.4077
9 -229.3650106325 0.590E-03 0.5560785506 0.0087168615 698.2664
10 -229.3648574461 0.541E-03 0.5545205360 0.0086989897 705.3392
11 -229.3646072317 0.582E-03 0.5519947723 0.0086721816 747.7590
14 -229.3646771153 0.449E-03 0.5515174405 0.0086959696 767.1539
15 -229.3646401079 0.419E-03 0.5507973848 0.0086967329 861.8211
20 -229.3648515920 0.329E-03 0.5520817662 0.0087263800 959.8157
23 -229.3650554552 0.309E-03 0.5541737175 0.0087446197 1002.9256
25 -229.3650707885 0.272E-03 0.5548987609 0.0087386439 1016.8632
27 -229.3651634724 0.265E-03 0.5559539743 0.0087471477 1030.2959
28 -229.3652047757 0.259E-03 0.5562619213 0.0087539153 1074.8397
29 -229.3651996712 0.262E-03 0.5561161006 0.0087542008 1079.0606
30 -229.3651984057 0.255E-03 0.5564428757 0.0087500269 1158.6858
32 -229.3652308908 0.256E-03 0.5568661955 0.0087508352 1186.6689
35 -229.3653059429 0.231E-03 0.5574958707 0.0087606533 1223.4976
40 -229.3654059988 0.254E-03 0.5587063175 0.0087686883 1319.1042
43 -229.3655135987 0.240E-03 0.5600745832 0.0087755168 1353.4674
47 -229.3654468445 0.226E-03 0.5595134626 0.0087673755 1377.9276
48 -229.3654745180 0.225E-03 0.5597345690 0.0087709151 1484.0121
62 -229.3652885271 0.218E-03 0.5584494590 0.0087443533 1491.0494
67 -229.3654445543 0.218E-03 0.5601021821 0.0087591977 1514.9066
68 -229.3654188650 0.217E-03 0.5597967093 0.0087571858 1527.8555
70 -229.3654361649 0.203E-03 0.5599242593 0.0087599127 1529.1175
71 -229.3654275871 0.201E-03 0.5598520758 0.0087589471 1545.4800
73 -229.3654759863 0.208E-03 0.5604348347 0.0087627869 1572.2222
76 -229.3655205077 0.200E-03 0.5607101350 0.0087699319 1582.0355
77 -229.3655043384 0.198E-03 0.5605745285 0.0087678966 1583.5709
78 -229.3655338178 0.198E-03 0.5608352552 0.0087711027 1638.0504
80 -229.3655444639 0.193E-03 0.5609250727 0.0087722979 1645.4175
83 -229.3655560529 0.185E-03 0.5610038667 0.0087740265 1655.3856
84 -229.3655414072 0.183E-03 0.5608526561 0.0087725510 1659.7582
86 -229.3655703970 0.181E-03 0.5612217824 0.0087745190 1718.6795
89 -229.3655740638 0.175E-03 0.5612849944 0.0087747760 1739.7110
95 -229.3656688149 0.163E-03 0.5623459619 0.0087835738 1744.1007
98 -229.3656880495 0.162E-03 0.5626514057 0.0087842347 1783.9771
103 -229.3657179678 0.154E-03 0.5629696650 0.0087869636 1806.7506
105 -229.3657148052 0.152E-03 0.5629215020 0.0087869603 1822.2146
107 -229.3656921268 0.151E-03 0.5626233937 0.0087856085 1838.9116
111 -229.3656866311 0.147E-03 0.5626263713 0.0087844881 1847.1878
112 -229.3656957288 0.146E-03 0.5626871452 0.0087859319 1864.8716
113 -229.3656981648 0.144E-03 0.5627085751 0.0087862821 1871.5794
115 -229.3657639318 0.150E-03 0.5634849532 0.0087919006 1894.2335
117 -229.3657765561 0.150E-03 0.5637167930 0.0087915187 1909.8339
120 -229.3657767785 0.146E-03 0.5638140632 0.0087902892 1943.4653
124 -229.3657846414 0.142E-03 0.5640306708 0.0087896842 1970.9137
125 -229.3657825939 0.140E-03 0.5639597354 0.0087901141 1983.5995
126 -229.3657816731 0.138E-03 0.5639574652 0.0087898040 1993.8586
127 -229.3657668841 0.137E-03 0.5638267281 0.0087880071 2004.2855
134 -229.3657241331 0.133E-03 0.5633300283 0.0087843599 2019.9515
136 -229.3657132004 0.131E-03 0.5632248940 0.0087831764 2030.5120
137 -229.3657220728 0.130E-03 0.5633286647 0.0087838885 2035.9622
138 -229.3657213273 0.129E-03 0.5633208929 0.0087837532 2075.2065
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.659870 GB ] [ VIRT MEM : 39.837177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6677.338335 s ] [ CPU TIME: 418327.970776 s ] <<<<< ..
* Number of generators 2620967
.. >>>>> [ RES MEM : 17.659870 GB ] [ VIRT MEM : 39.837177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6677.344111 s ] [ CPU TIME: 418327.976485 s ] <<<<< ..
* Number of selectors 2620967
* 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 0.9052241009553369
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29667693
# PT2 -0.06900711 0.00013216
# rPT2 -0.06840648 0.00013101
#
# E+PT2 -229.36568404 0.00013216
# E+rPT2 -229.36508341 0.00013101
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 2.907797766965196E-003
E = -229.296676929742
Variance = 0.562936193177047
PT norm = 9.370314722901772E-002
PT2 = -6.900710800462230E-002
rPT2 = -6.840647997030730E-002
E+PT2 = -229.365684037747 +/- 1.321638006217605E-004
E+rPT2 = -229.365083409712 +/- 1.310134657349582E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.039448776987
Vee = 238.561289653441
Vecp = 0.000000000000000E+000
T = 229.073252354852
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0693 -229.39455329
-0.0708 -229.42053547
-0.0739 -229.41715604
-0.0794 -229.41564634
-0.0876 -229.41646359
-0.1006 -229.41361481
-0.1181 -229.41156811
=========== ===================
* Number of unique beta determinants 638366
* Number of unique alpha determinants 634022
.. >>>>> [ RES MEM : 17.714035 GB ] [ VIRT MEM : 40.545689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6954.833540 s ] [ CPU TIME: 436855.082488 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) 8.839081820100546
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2966769307 0.002908 0.146E-03
2 -229.2979272625 0.003225 0.697E-05
3 -229.2979549004 0.003264 0.164E-05
4 -229.2979570831 0.003270 0.120E-06
5 -229.2979574318 0.003271 0.885E-08
6 -229.2979574862 0.003271 0.232E-08
7 -229.2979574992 0.003272 0.605E-09
8 -229.2979575025 0.003272 0.135E-09
9 -229.2979575032 0.003272 0.306E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.469727 GB ] [ VIRT MEM : 46.477856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9370.806588 s ] [ CPU TIME: 599599.154391 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.626167 GB ] [ VIRT MEM : 40.460262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9371.296645 s ] [ CPU TIME: 599606.148502 s ] <<<<< ..
* Energy of state 1 -229.2979575032336
* S^2 of state 1 0.3271976864829119E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.908363 GB ] [ VIRT MEM : 38.873005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9434.097794 s ] [ CPU TIME: 600282.349717 s ] <<<<< ..
* Number of generators 5241308
.. >>>>> [ RES MEM : 16.908363 GB ] [ VIRT MEM : 38.873005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9434.109598 s ] [ CPU TIME: 600283.197525 s ] <<<<< ..
* Number of selectors 5241308
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -229.2979575032336
.. >>>>> [ RES MEM : 17.702393 GB ] [ VIRT MEM : 39.551064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9439.318446 s ] [ CPU TIME: 600457.216227 s ] <<<<< ..
* Number of generators 5241308
.. >>>>> [ RES MEM : 17.702393 GB ] [ VIRT MEM : 39.551064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9439.329594 s ] [ CPU TIME: 600457.227290 s ] <<<<< ..
* Number of selectors 5241308
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5615302
* Number of fragmented tasks 8372
* Number of threads for PT2 72
* Memory (Gb) 18.57655494347215
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3660211022 0.113E-02 0.5491737240 0.0087548121 790.9710
4 -229.3663165271 0.673E-03 0.5525354685 0.0087781361 938.7978
5 -229.3660517446 0.548E-03 0.5516372335 0.0087240061 1026.6042
6 -229.3661302615 0.467E-03 0.5527709752 0.0087280417 1138.7130
7 -229.3658631648 0.495E-03 0.5505685942 0.0086890042 1194.0354
8 -229.3657599916 0.479E-03 0.5501273792 0.0086727109 1370.4889
9 -229.3659411589 0.512E-03 0.5523753589 0.0086826168 1491.4758
10 -229.3662006615 0.539E-03 0.5553612541 0.0087018634 1502.8199
11 -229.3660653579 0.506E-03 0.5547479366 0.0086751130 1523.2630
12 -229.3663164870 0.557E-03 0.5578855272 0.0086934029 1574.3845
13 -229.3660491860 0.608E-03 0.5544926245 0.0086778318 1627.5478
14 -229.3659104540 0.580E-03 0.5526823509 0.0086685113 1637.3885
15 -229.3657602057 0.574E-03 0.5512229147 0.0086517068 1721.0125
17 -229.3657974185 0.508E-03 0.5517875970 0.0086528309 1783.1678
18 -229.3656525003 0.500E-03 0.5505223876 0.0086357422 1790.8959
19 -229.3655917237 0.477E-03 0.5497746303 0.0086303986 1855.4348
20 -229.3656265482 0.455E-03 0.5498370362 0.0086371770 1938.0003
22 -229.3655710571 0.429E-03 0.5493286145 0.0086309940 1989.3859
23 -229.3655552249 0.410E-03 0.5496869431 0.0086228625 2084.5694
24 -229.3656145117 0.397E-03 0.5503557764 0.0086281714 2113.5631
25 -229.3656464774 0.374E-03 0.5511919589 0.0086229920 2147.4869
27 -229.3655873784 0.348E-03 0.5508869434 0.0086137458 2219.3010
28 -229.3657392787 0.352E-03 0.5525962305 0.0086262031 2254.6256
29 -229.3657380579 0.329E-03 0.5525132062 0.0086263525 2326.9360
30 -229.3658440220 0.335E-03 0.5532374535 0.0086414204 2375.4251
32 -229.3658178346 0.324E-03 0.5529512029 0.0086387165 2428.4663
33 -229.3659176499 0.330E-03 0.5539261748 0.0086493667 2468.3812
34 -229.3659208026 0.320E-03 0.5538222056 0.0086518183 2546.6122
36 -229.3658580018 0.296E-03 0.5530707485 0.0086460377 2599.2734
38 -229.3657244277 0.291E-03 0.5518992056 0.0086302058 2618.4280
39 -229.3657910923 0.278E-03 0.5525475313 0.0086366423 2676.3879
41 -229.3658430818 0.269E-03 0.5529763336 0.0086430987 2701.1159
42 -229.3658144774 0.264E-03 0.5527257332 0.0086396783 2758.9368
43 -229.3658571575 0.261E-03 0.5530651101 0.0086453801 2802.1987
45 -229.3658457249 0.256E-03 0.5529408413 0.0086447917 2817.9699
49 -229.3658836636 0.239E-03 0.5533809370 0.0086478845 3003.0576
60 -229.3658983384 0.231E-03 0.5538006400 0.0086497818 3075.1090
63 -229.3660297539 0.241E-03 0.5552553515 0.0086620246 3115.9949
68 -229.3660094482 0.228E-03 0.5548796043 0.0086621642 3130.6593
69 -229.3660061938 0.224E-03 0.5548760303 0.0086614098 3167.9503
70 -229.3660288609 0.218E-03 0.5548357170 0.0086677430 3191.3300
74 -229.3661082512 0.210E-03 0.5559435169 0.0086712155 3231.5449
75 -229.3660767964 0.210E-03 0.5555577345 0.0086688646 3255.6330
77 -229.3660492719 0.207E-03 0.5552954480 0.0086658112 3275.6808
78 -229.3660670880 0.205E-03 0.5555015247 0.0086674004 3283.7368
79 -229.3660516078 0.203E-03 0.5552761928 0.0086666525 3295.7255
80 -229.3660624848 0.201E-03 0.5554081665 0.0086674666 3297.9010
81 -229.3660771487 0.199E-03 0.5555587308 0.0086689985 3330.5251
82 -229.3660575790 0.197E-03 0.5553684585 0.0086669834 3341.3920
83 -229.3660501945 0.198E-03 0.5552408281 0.0086668970 3366.8039
84 -229.3660501965 0.196E-03 0.5552080309 0.0086673470 3376.5733
85 -229.3660733676 0.195E-03 0.5553953895 0.0086702881 3397.6450
86 -229.3660556378 0.193E-03 0.5552280145 0.0086682916 3438.8729
87 -229.3660596510 0.191E-03 0.5552784859 0.0086685553 3440.7748
89 -229.3660346953 0.183E-03 0.5551063339 0.0086650028 3500.5095
92 -229.3661112446 0.184E-03 0.5560622945 0.0086708422 3501.6280
93 -229.3661047683 0.182E-03 0.5560341428 0.0086697889 3552.2108
96 -229.3661199742 0.175E-03 0.5562754714 0.0086701762 3563.5318
97 -229.3661112015 0.173E-03 0.5561828576 0.0086693577 3568.1591
98 -229.3661520874 0.176E-03 0.5566030534 0.0086733432 3573.8412
103 -229.3660399828 0.174E-03 0.5554068097 0.0086626687 3598.9520
104 -229.3660206643 0.173E-03 0.5552017332 0.0086607577 3667.0276
107 -229.3660419604 0.169E-03 0.5554381956 0.0086627684 3679.2048
110 -229.3660158905 0.165E-03 0.5552199913 0.0086596017 3710.1104
111 -229.3659996365 0.164E-03 0.5550411611 0.0086581188 3735.1297
113 -229.3659991840 0.162E-03 0.5549897774 0.0086586690 3768.3760
114 -229.3659904629 0.160E-03 0.5548892957 0.0086578932 3828.1614
120 -229.3659994054 0.152E-03 0.5549771664 0.0086588263 3829.6042
121 -229.3659715061 0.153E-03 0.5546963108 0.0086559993 3854.6820
123 -229.3659897045 0.152E-03 0.5549318963 0.0086577009 3880.9731
124 -229.3660061242 0.152E-03 0.5551046320 0.0086592357 3937.4928
126 -229.3660654322 0.152E-03 0.5556475958 0.0086657186 3947.5518
127 -229.3660647661 0.151E-03 0.5556274622 0.0086657435 4008.2987
134 -229.3660708173 0.147E-03 0.5557450886 0.0086653259 4040.3739
135 -229.3660676275 0.146E-03 0.5556942081 0.0086651493 4057.1703
137 -229.3660720776 0.144E-03 0.5557812242 0.0086650351 4139.6254
143 -229.3660453846 0.141E-03 0.5554202714 0.0086634878 4180.1619
147 -229.3660058876 0.135E-03 0.5551558277 0.0086577782 4210.3881
148 -229.3660075878 0.134E-03 0.5551748907 0.0086579638 4243.0063
153 -229.3660097509 0.131E-03 0.5552252056 0.0086578836 4285.3977
155 -229.3659869164 0.130E-03 0.5549599255 0.0086559614 4300.9033
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.192192 GB ] [ VIRT MEM : 40.763248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13767.399759 s ] [ CPU TIME: 899381.736890 s ] <<<<< ..
* Number of generators 5241308
.. >>>>> [ RES MEM : 19.192192 GB ] [ VIRT MEM : 40.763248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13767.411152 s ] [ CPU TIME: 899381.748202 s ] <<<<< ..
* Number of selectors 5241308
* 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 0.9065967449966776
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29795750
# PT2 -0.06802941 0.00013014
# rPT2 -0.06744561 0.00012902
#
# E+PT2 -229.36598692 0.00013014
# E+rPT2 -229.36540311 0.00012902
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.271976864829119E-003
E = -229.297957503234
Variance = 0.554959925489758
PT norm = 9.303741940994419E-002
PT2 = -6.802941312775876E-002
rPT2 = -6.744560656006961E-002
E+PT2 = -229.365986916361 +/- 1.301414276394767E-004
E+rPT2 = -229.365403109794 +/- 1.290245957179418E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.040420490142
Vee = 238.558280949458
Vecp = 0.000000000000000E+000
T = 229.075952198499
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0684 -229.38784349
-0.0693 -229.39102187
-0.0708 -229.40999788
-0.0739 -229.41360690
-0.0794 -229.41426938
-0.0876 -229.41568134
-0.1006 -229.41337238
=========== ===================
* Number of unique beta determinants 1114098
* Number of unique alpha determinants 1112081
.. >>>>> [ RES MEM : 19.475769 GB ] [ VIRT MEM : 42.132271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14735.416455 s ] [ CPU TIME: 964978.704877 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) 17.19759298488498
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2979575036 0.003272 0.170E-03
2 -229.2994328843 0.003691 0.886E-05
3 -229.2994656060 0.003737 0.216E-05
4 -229.2994683722 0.003745 0.126E-06
5 -229.2994687814 0.003746 0.105E-07
6 -229.2994688432 0.003745 0.262E-08
7 -229.2994688574 0.003746 0.645E-09
8 -229.2994688609 0.003746 0.136E-09
9 -229.2994688616 0.003746 0.307E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 30.101776 GB ] [ VIRT MEM : 55.108894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23329.393797 s ] [ CPU TIME: 1548860.078872 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.414257 GB ] [ VIRT MEM : 43.075676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23330.339119 s ] [ CPU TIME: 1548867.022166 s ] <<<<< ..
* Energy of state 1 -229.2994688616068
* S^2 of state 1 0.3745586350419937E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.950584 GB ] [ VIRT MEM : 39.849701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23450.746709 s ] [ CPU TIME: 1550247.576455 s ] <<<<< ..
* Number of generators 10482018
.. >>>>> [ RES MEM : 18.950584 GB ] [ VIRT MEM : 39.849701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23450.770525 s ] [ CPU TIME: 1550249.286166 s ] <<<<< ..
* Number of selectors 10482018
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.2994688616068
.. >>>>> [ RES MEM : 20.513821 GB ] [ VIRT MEM : 41.181084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23461.302074 s ] [ CPU TIME: 1550677.364973 s ] <<<<< ..
* Number of generators 10482018
.. >>>>> [ RES MEM : 20.513821 GB ] [ VIRT MEM : 41.181084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23461.325475 s ] [ CPU TIME: 1550677.388257 s ] <<<<< ..
* Number of selectors 10482018
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 10928587
* Number of fragmented tasks 8467
* Number of threads for PT2 72
* Memory (Gb) 19.11326905660331
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3668337468 0.868E-03 0.5501388162 0.0085699526 1368.6407
4 -229.3664541429 0.534E-03 0.5449614931 0.0085413365 1544.7607
5 -229.3667337785 0.504E-03 0.5472253072 0.0085789793 1872.4472
6 -229.3670416671 0.541E-03 0.5507833070 0.0086021345 2116.0122
7 -229.3671706769 0.470E-03 0.5530479231 0.0086010822 2300.3877
8 -229.3673695011 0.476E-03 0.5548740033 0.0086293613 2496.2817
9 -229.3669392330 0.575E-03 0.5502696233 0.0085877374 2686.2617
12 -229.3671203349 0.521E-03 0.5535841938 0.0085842299 2907.7342
14 -229.3673106367 0.482E-03 0.5543774208 0.0086234120 2935.8523
15 -229.3673326000 0.449E-03 0.5544606354 0.0086283792 3154.0593
18 -229.3672835095 0.390E-03 0.5535416507 0.0086248528 3211.5728
19 -229.3672204325 0.374E-03 0.5530277177 0.0086180570 3400.0071
20 -229.3672179630 0.362E-03 0.5533847289 0.0086132213 3597.3357
22 -229.3671041511 0.334E-03 0.5520198317 0.0086023855 3707.5208
24 -229.3669311457 0.331E-03 0.5504251386 0.0085837758 3715.7438
25 -229.3670132670 0.316E-03 0.5510194626 0.0085948293 3838.6861
26 -229.3671761033 0.345E-03 0.5527805394 0.0086107250 3871.1567
27 -229.3672586599 0.343E-03 0.5535250319 0.0086203657 3954.1527
28 -229.3671827468 0.339E-03 0.5530623454 0.0086076416 4192.9602
29 -229.3671788283 0.331E-03 0.5531439132 0.0086046511 4201.4167
30 -229.3672302901 0.324E-03 0.5533226012 0.0086150813 4275.0787
31 -229.3672586680 0.314E-03 0.5537232310 0.0086168062 4337.4277
32 -229.3672720064 0.304E-03 0.5538194663 0.0086189039 4475.1639
34 -229.3672908894 0.282E-03 0.5544048555 0.0086158222 4564.8967
35 -229.3672912089 0.260E-03 0.5541119989 0.0086200102 4637.1727
37 -229.3673164521 0.247E-03 0.5544143645 0.0086214970 4720.2327
39 -229.3672389601 0.242E-03 0.5537209982 0.0086121027 4727.7017
40 -229.3673100810 0.236E-03 0.5544506657 0.0086188010 4732.2088
41 -229.3673607042 0.229E-03 0.5551519822 0.0086220366 4883.1207
43 -229.3673052560 0.222E-03 0.5547142991 0.0086141637 4986.4371
44 -229.3672577445 0.224E-03 0.5543032127 0.0086080218 5048.3886
45 -229.3672088803 0.225E-03 0.5538663306 0.0086030042 5206.2017
47 -229.3672417825 0.213E-03 0.5542606918 0.0086057156 5254.2190
48 -229.3672168035 0.203E-03 0.5540215015 0.0086031102 5288.5278
54 -229.3672388571 0.187E-03 0.5543060245 0.0086049188 5325.5238
55 -229.3672582016 0.185E-03 0.5544806821 0.0086071494 5380.0937
56 -229.3672409246 0.184E-03 0.5544423556 0.0086035607 5391.0437
58 -229.3671687247 0.185E-03 0.5536169622 0.0085974240 5440.3570
60 -229.3671764897 0.180E-03 0.5537336197 0.0085976675 5495.1517
61 -229.3671945534 0.178E-03 0.5539816491 0.0085987237 5533.4606
63 -229.3670948481 0.177E-03 0.5529195184 0.0085892477 5536.5058
64 -229.3670911147 0.174E-03 0.5528709802 0.0085889941 5544.5787
65 -229.3670897879 0.172E-03 0.5528996696 0.0085884580 5577.8273
67 -229.3671341915 0.170E-03 0.5533054108 0.0085936684 5604.7439
68 -229.3671382896 0.171E-03 0.5533046424 0.0085947763 5641.5637
69 -229.3671106432 0.170E-03 0.5530925824 0.0085909734 5683.8878
71 -229.3671151130 0.166E-03 0.5531751783 0.0085907778 5707.0693
72 -229.3670619306 0.172E-03 0.5525596621 0.0085863383 5713.2568
73 -229.3670378314 0.171E-03 0.5523441243 0.0085836235 5759.5547
74 -229.3670494554 0.169E-03 0.5524535408 0.0085846733 5800.2586
75 -229.3670602787 0.169E-03 0.5525144946 0.0085862329 5815.8287
77 -229.3670990493 0.170E-03 0.5530002667 0.0085889486 5874.3318
78 -229.3671264104 0.170E-03 0.5532690082 0.0085918411 5923.4567
80 -229.3670888350 0.170E-03 0.5530266127 0.0085857772 5963.2267
81 -229.3671014818 0.168E-03 0.5532856933 0.0085859087 5977.4747
82 -229.3671062234 0.166E-03 0.5533347103 0.0085864336 5995.8610
83 -229.3671133476 0.164E-03 0.5533882473 0.0085873652 6010.6078
84 -229.3671057363 0.158E-03 0.5532903522 0.0085867522 6068.0317
85 -229.3671069289 0.157E-03 0.5532357439 0.0085878375 6084.6238
86 -229.3671049442 0.155E-03 0.5532251791 0.0085873969 6094.6979
87 -229.3671379757 0.156E-03 0.5535946904 0.0085903487 6233.7870
92 -229.3671179246 0.155E-03 0.5534640295 0.0085871615 6259.9601
93 -229.3670751301 0.160E-03 0.5530224525 0.0085830680 6281.6577
94 -229.3670613599 0.158E-03 0.5528936999 0.0085815475 6293.3018
95 -229.3670452185 0.155E-03 0.5527306069 0.0085800500 6303.0068
96 -229.3670292051 0.154E-03 0.5525299771 0.0085788035 6329.8956
97 -229.3670532247 0.154E-03 0.5527601422 0.0085813618 6372.9477
100 -229.3670650582 0.151E-03 0.5528968039 0.0085822008 6386.9237
101 -229.3670518103 0.150E-03 0.5528012079 0.0085803204 6420.7684
103 -229.3670483829 0.147E-03 0.5528106321 0.0085793086 6450.9097
104 -229.3670453311 0.148E-03 0.5529145600 0.0085770014 6483.3022
105 -229.3670394829 0.146E-03 0.5528436246 0.0085765091 6543.3977
107 -229.3670858508 0.152E-03 0.5534177367 0.0085800727 6555.8898
109 -229.3670907317 0.150E-03 0.5534477417 0.0085809054 6564.2827
110 -229.3670943128 0.148E-03 0.5534533226 0.0085815506 6578.9744
111 -229.3671030450 0.148E-03 0.5534813494 0.0085834281 6638.1987
113 -229.3671063541 0.145E-03 0.5535569150 0.0085832551 6672.2191
114 -229.3671342161 0.147E-03 0.5538375290 0.0085862435 6693.8067
115 -229.3671312375 0.146E-03 0.5538130422 0.0085858382 6736.3338
118 -229.3671479112 0.144E-03 0.5539745742 0.0085875198 6748.8948
119 -229.3671403735 0.143E-03 0.5538831944 0.0085868609 6758.9917
120 -229.3671831754 0.140E-03 0.5543308334 0.0085908924 6781.4837
121 -229.3671799264 0.139E-03 0.5542752768 0.0085907441 6795.3923
122 -229.3671706540 0.138E-03 0.5541715568 0.0085899487 6805.5208
123 -229.3671810672 0.137E-03 0.5542385569 0.0085914916 6864.9242
124 -229.3671894602 0.136E-03 0.5543156172 0.0085923506 6915.5853
125 -229.3672037841 0.136E-03 0.5544965585 0.0085934702 6920.0369
126 -229.3672083498 0.135E-03 0.5545480963 0.0085937848 7008.8299
127 -229.3671984146 0.134E-03 0.5544585890 0.0085926703 7037.8800
128 -229.3671701152 0.132E-03 0.5541223416 0.0085906205 7046.7409
134 -229.3672072821 0.132E-03 0.5546183225 0.0085930456 7079.3431
135 -229.3672011905 0.131E-03 0.5545473553 0.0085925728 7087.2837
136 -229.3672051809 0.133E-03 0.5545170239 0.0085941286 7090.3543
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.393826 GB ] [ VIRT MEM : 42.884220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30597.837548 s ] [ CPU TIME: 2058485.826744 s ] <<<<< ..
* Number of generators 10482018
.. >>>>> [ RES MEM : 22.393826 GB ] [ VIRT MEM : 42.884220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30597.860017 s ] [ CPU TIME: 2058485.849109 s ] <<<<< ..
* Number of selectors 10482018
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9071509582078014
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.29946886
# PT2 -0.06773632 0.00013314
# rPT2 -0.06715914 0.00013201
#
# E+PT2 -229.36720518 0.00013314
# E+rPT2 -229.36662801 0.00013201
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.745586350419937E-003
E = -229.299468861607
Variance = 0.554517023870752
PT norm = 9.270452290095814E-002
PT2 = -6.773631926009085E-002
rPT2 = -6.715914493412460E-002
E+PT2 = -229.367205180867 +/- 1.331435978302861E-004
E+rPT2 = -229.366628006541 +/- 1.320090946985268E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.041555179011
Vee = 238.554850082810
Vecp = 0.000000000000000E+000
T = 229.079006395642
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0674 -229.65379742
-0.0684 -229.43399680
-0.0693 -229.41541470
-0.0708 -229.41973260
-0.0739 -229.41752417
-0.0794 -229.41604665
-0.0876 -229.41654376
=========== ===================
* Number of unique beta determinants 1912567
* Number of unique alpha determinants 1901383
.. >>>>> [ RES MEM : 23.724503 GB ] [ VIRT MEM : 45.844288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34341.361499 s ] [ CPU TIME: 2313204.797209 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971320
* Number of threads for diagonalization 72
* Memory(Gb) 33.46237909793854
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.2994688420 0.003746 0.251E-03
2 -229.3016592420 0.004308 0.172E-04
3 -229.3017157736 0.004380 0.401E-05
4 -229.3017212435 0.004394 0.234E-06
5 -229.3017220243 0.004395 0.196E-07
6 -229.3017221424 0.004394 0.447E-08
7 -229.3017221681 0.004394 0.106E-08
8 -229.3017221740 0.004394 0.236E-09
9 -229.3017221753 0.004394 0.537E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.101490 GB ] [ VIRT MEM : 69.906803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67738.518567 s ] [ CPU TIME: 4590466.030401 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.570545 GB ] [ VIRT MEM : 45.688034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67740.395703 s ] [ CPU TIME: 4590473.101043 s ] <<<<< ..
* Energy of state 1 -229.3017221752657
* S^2 of state 1 0.4393881936964260E-02
* Saved determinants 20971320
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.634220 GB ] [ VIRT MEM : 41.787449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67973.708049 s ] [ CPU TIME: 4592916.057829 s ] <<<<< ..
* Number of generators 20962114
.. >>>>> [ RES MEM : 22.634220 GB ] [ VIRT MEM : 41.787449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67973.755461 s ] [ CPU TIME: 4592919.463081 s ] <<<<< ..
* Number of selectors 20962114
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3017221752657
.. >>>>> [ RES MEM : 25.840313 GB ] [ VIRT MEM : 44.524597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67989.905114 s ] [ CPU TIME: 4593541.872335 s ] <<<<< ..
* Number of generators 20962114
.. >>>>> [ RES MEM : 25.840313 GB ] [ VIRT MEM : 44.524597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67989.950785 s ] [ CPU TIME: 4593541.917833 s ] <<<<< ..
* Number of selectors 20962114
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 21413834
* Number of fragmented tasks 8605
* Number of threads for PT2 72
* Memory (Gb) 20.17833513312042
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3689156123 0.914E-03 0.5496549181 0.0085272907 2369.9302
4 -229.3686367303 0.732E-03 0.5489399501 0.0084614308 2664.7511
5 -229.3689014633 0.615E-03 0.5497682943 0.0085197336 3072.8965
6 -229.3688104790 0.504E-03 0.5506004646 0.0084861183 3455.8622
7 -229.3684273920 0.583E-03 0.5456180418 0.0084569161 3595.0491
8 -229.3687867838 0.622E-03 0.5512960307 0.0084697399 4137.2651
9 -229.3685120740 0.493E-03 0.5478973610 0.0084488001 4351.7811
11 -229.3681578436 0.476E-03 0.5440742763 0.0084155750 4387.0373
12 -229.3683388782 0.500E-03 0.5464306582 0.0084305831 4717.3277
14 -229.3684233931 0.481E-03 0.5477538631 0.0084357299 5023.7412
15 -229.3683951394 0.448E-03 0.5475562244 0.0084324300 5046.9851
16 -229.3684465505 0.425E-03 0.5477578931 0.0084423888 5132.6133
17 -229.3683705156 0.406E-03 0.5469586015 0.0084344322 5471.4212
18 -229.3684290141 0.378E-03 0.5478737445 0.0084356895 5484.3812
19 -229.3683568100 0.365E-03 0.5477951382 0.0084214239 5708.3892
20 -229.3683715909 0.341E-03 0.5479995602 0.0084235976 5973.5266
21 -229.3683938156 0.325E-03 0.5482656195 0.0084258827 6019.0542
23 -229.3684712928 0.310E-03 0.5490705264 0.0084343573 6202.7268
24 -229.3682940066 0.346E-03 0.5471748515 0.0084171767 6272.9141
26 -229.3681231407 0.344E-03 0.5453437846 0.0084021947 6387.4882
27 -229.3680085100 0.351E-03 0.5440128087 0.0083922281 6619.7252
28 -229.3680531061 0.341E-03 0.5441215754 0.0084013471 6795.3454
29 -229.3680099440 0.328E-03 0.5434011975 0.0084015582 7056.1419
30 -229.3679852838 0.316E-03 0.5428985686 0.0084025627 7171.4633
32 -229.3679432943 0.295E-03 0.5419634789 0.0084037084 7488.7491
34 -229.3679132842 0.279E-03 0.5413786012 0.0084051357 7717.2023
36 -229.3679903591 0.275E-03 0.5420111270 0.0084146077 7931.2853
37 -229.3679804274 0.268E-03 0.5419040643 0.0084132691 8030.1827
38 -229.3679779832 0.257E-03 0.5417461120 0.0084149600 8045.3403
40 -229.3679402535 0.235E-03 0.5413782897 0.0084109387 8121.2300
42 -229.3679771921 0.226E-03 0.5419524226 0.0084118070 8311.5298
43 -229.3680295153 0.231E-03 0.5426061528 0.0084157578 8603.4472
46 -229.3679935334 0.213E-03 0.5424818981 0.0084083860 8618.4422
47 -229.3680459577 0.208E-03 0.5429912242 0.0084138540 8682.7712
48 -229.3680452915 0.204E-03 0.5428929553 0.0084146597 8690.4303
49 -229.3680053897 0.205E-03 0.5424662113 0.0084111501 8973.5622
52 -229.3680234673 0.194E-03 0.5428740553 0.0084101552 8978.1551
53 -229.3680287403 0.190E-03 0.5429107390 0.0084107844 9082.3532
54 -229.3680746388 0.192E-03 0.5434939403 0.0084140256 9098.7431
55 -229.3680611055 0.189E-03 0.5433398815 0.0084129865 9189.6062
56 -229.3680586798 0.186E-03 0.5432917416 0.0084127818 9191.6458
58 -229.3679676638 0.188E-03 0.5421513559 0.0084068723 9249.4982
60 -229.3679452067 0.185E-03 0.5419216826 0.0084044721 9281.4902
61 -229.3679206071 0.183E-03 0.5417891011 0.0084006574 9353.4174
62 -229.3678903361 0.183E-03 0.5413703278 0.0083989397 9402.9662
63 -229.3679108399 0.185E-03 0.5417586588 0.0083984643 9465.6572
65 -229.3679020965 0.179E-03 0.5416473543 0.0083976323 9491.8085
67 -229.3679054084 0.174E-03 0.5416367730 0.0083987045 9564.2263
68 -229.3678776180 0.173E-03 0.5412934768 0.0083966760 9612.5087
69 -229.3678676381 0.171E-03 0.5412712627 0.0083948342 9668.1763
70 -229.3678062597 0.174E-03 0.5407775183 0.0083867817 9691.1410
71 -229.3677950569 0.171E-03 0.5406814897 0.0083856604 9720.8347
73 -229.3677795937 0.167E-03 0.5404804083 0.0083846310 9774.8834
74 -229.3677520987 0.167E-03 0.5401679090 0.0083822680 9874.0251
75 -229.3677735152 0.166E-03 0.5404145456 0.0083843347 9909.6575
77 -229.3677735828 0.165E-03 0.5404094773 0.0083843576 9993.8852
78 -229.3678087338 0.167E-03 0.5407982014 0.0083876159 10045.6802
79 -229.3677842761 0.166E-03 0.5405344810 0.0083853174 10049.6724
80 -229.3678120391 0.166E-03 0.5408611090 0.0083880435 10149.8302
82 -229.3677869227 0.164E-03 0.5406372076 0.0083855062 10209.9972
84 -229.3678228127 0.162E-03 0.5410341985 0.0083890131 10310.1231
85 -229.3678398860 0.160E-03 0.5412886585 0.0083891021 10343.9382
86 -229.3678645340 0.160E-03 0.5415255853 0.0083917935 10383.3348
87 -229.3678562431 0.159E-03 0.5413908466 0.0083914681 10456.7232
89 -229.3678455930 0.155E-03 0.5413387516 0.0083898722 10520.9508
91 -229.3678436045 0.154E-03 0.5413333508 0.0083896200 10599.6882
92 -229.3678270748 0.153E-03 0.5411543780 0.0083880203 10633.2102
93 -229.3678452538 0.153E-03 0.5413614510 0.0083895941 10689.9123
95 -229.3677967283 0.147E-03 0.5407742294 0.0083859778 10737.7652
96 -229.3678113203 0.146E-03 0.5410121321 0.0083863958 10781.2482
97 -229.3678067882 0.145E-03 0.5409434971 0.0083863163 10846.8207
98 -229.3677945315 0.144E-03 0.5407980515 0.0083853248 10851.5582
100 -229.3678225785 0.143E-03 0.5411066957 0.0083880105 10878.3404
101 -229.3678289682 0.141E-03 0.5412831969 0.0083872800 10918.9897
103 -229.3678438652 0.139E-03 0.5415202539 0.0083878547 10998.9670
104 -229.3678645133 0.139E-03 0.5417751859 0.0083894271 11092.2033
105 -229.3678598875 0.138E-03 0.5417661965 0.0083886653 11128.1243
107 -229.3678542702 0.136E-03 0.5416890643 0.0083885722 11160.1232
109 -229.3678180432 0.134E-03 0.5413512607 0.0083846481 11207.4622
110 -229.3678012558 0.134E-03 0.5411869603 0.0083828590 11247.3514
111 -229.3678029011 0.132E-03 0.5412150578 0.0083828756 11280.4953
112 -229.3678025610 0.131E-03 0.5412098383 0.0083831191 11282.5703
113 -229.3677859079 0.131E-03 0.5409899401 0.0083820029 11338.5829
114 -229.3678093633 0.132E-03 0.5412190027 0.0083846541 11353.1268
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.092262 GB ] [ VIRT MEM : 47.614368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79423.070375 s ] [ CPU TIME: 5405204.488302 s ] <<<<< ..
* Number of generators 20962114
.. >>>>> [ RES MEM : 29.092262 GB ] [ VIRT MEM : 47.614368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79423.113798 s ] [ CPU TIME: 5405204.531563 s ] <<<<< ..
* Number of selectors 20962114
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9094717542166917
Summary at N_det = 20971320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30172218
# PT2 -0.06608719 0.00013202
# rPT2 -0.06553768 0.00013092
#
# E+PT2 -229.36780936 0.00013202
# E+rPT2 -229.36725985 0.00013092
# ============ =============================
N_det = 20971320
N_states = 1
* State 1
< S^2 > = 4.393881936964260E-003
E = -229.301722175266
Variance = 0.541219002661375
PT norm = 9.156775687036742E-002
PT2 = -6.608718802641850E-002
rPT2 = -6.553767727208794E-002
E+PT2 = -229.367809363292 +/- 1.320166488795051E-004
E+rPT2 = -229.367259852538 +/- 1.309189388622326E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.042359718043
Vee = 238.549087838288
Vecp = 0.000000000000000E+000
T = 229.083319865538
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0672 -229.39279827
-0.0674 -229.41808750
-0.0684 -229.41880813
-0.0693 -229.41440988
-0.0708 -229.41755589
-0.0739 -229.41692210
-0.0794 -229.41594618
=========== ===================
* Number of unique beta determinants 3100701
* Number of unique alpha determinants 3138402
.. >>>>> [ RES MEM : 32.083744 GB ] [ VIRT MEM : 52.511375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95791.808790 s ] [ CPU TIME: 6517620.563132 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41919613
* Number of threads for diagonalization 72
* Memory(Gb) 64.86538222059608
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.3016592434 0.004419 0.424E-03
2 -229.3052696427 0.005210 0.419E-04
3 -229.3053826896 0.005343 0.838E-05
4 -229.3053960454 0.005379 0.546E-06
5 -229.3053979225 0.005384 0.639E-07
6 -229.3053982622 0.005384 0.169E-07
7 -229.3053983521 0.005385 0.418E-08
8 -229.3053983750 0.005385 0.108E-08
9 -229.3053983808 0.005385 0.259E-09
10 -229.3053983822 0.005385 0.604E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 72.601780 GB ] [ VIRT MEM : 100.511456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259075.793724 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 31.687119 GB ] [ VIRT MEM : 52.099815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259079.772048 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.3053983821524
* S^2 of state 1 0.5384531459537737E-02
* Saved determinants 41919613
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.724537 GB ] [ VIRT MEM : 45.631683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259549.487756 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41898311
.. >>>>> [ RES MEM : 29.724537 GB ] [ VIRT MEM : 45.631683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259549.581537 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41898311
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.3053983821524
.. >>>>> [ RES MEM : 36.127132 GB ] [ VIRT MEM : 51.100761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259585.815371 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41898311
.. >>>>> [ RES MEM : 36.127132 GB ] [ VIRT MEM : 51.100761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259585.906057 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41898311
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42358544
* Number of fragmented tasks 8832
* Number of threads for PT2 72
* Memory (Gb) 22.30611668888480
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.3720024610 0.360E-02 0.5592333289 0.0082720805 3608.2895
4 -229.3704639786 0.268E-02 0.5396328641 0.0081695263 4293.2171
5 -229.3707993154 0.197E-02 0.5418136877 0.0082260326 4973.3561
6 -229.3709083017 0.163E-02 0.5439230264 0.0082156636 5654.2992
7 -229.3705644482 0.140E-02 0.5414732269 0.0081660597 6143.7451
8 -229.3706599064 0.117E-02 0.5423945010 0.0081787601 6803.2575
9 -229.3701520051 0.112E-02 0.5366785691 0.0081341951 7380.9689
10 -229.3698266077 0.108E-02 0.5338910552 0.0080930329 7634.4964
12 -229.3695832925 0.921E-03 0.5321849674 0.0080558342 8032.5457
13 -229.3696735261 0.850E-03 0.5319520437 0.0080796308 8183.5496
14 -229.3696008776 0.789E-03 0.5302082565 0.0080871124 8566.0887
15 -229.3693662351 0.772E-03 0.5274539768 0.0080676225 8842.1591
16 -229.3694215432 0.690E-03 0.5284695630 0.0080635535 8998.3046
17 -229.3694539868 0.648E-03 0.5285290898 0.0080723996 9098.0281
18 -229.3696333199 0.618E-03 0.5301366820 0.0080960300 9284.7048
19 -229.3695285865 0.594E-03 0.5292925135 0.0080817953 9730.6437
20 -229.3694241465 0.562E-03 0.5277274934 0.0080800326 10168.6565
21 -229.3695051073 0.541E-03 0.5282456683 0.0080931078 10439.7347
23 -229.3695756336 0.510E-03 0.5287345865 0.0081023463 10756.4474
25 -229.3696081481 0.447E-03 0.5290714843 0.0081050808 10923.8285
26 -229.3697056332 0.441E-03 0.5299572999 0.0081170394 11056.1740
27 -229.3697037284 0.424E-03 0.5294719237 0.0081239910 11448.4241
28 -229.3696636996 0.413E-03 0.5289279702 0.0081215305 11820.5452
29 -229.3694887167 0.404E-03 0.5268955363 0.0081073428 12088.0044
30 -229.3695425461 0.394E-03 0.5272813019 0.0081146762 12378.6246
31 -229.3694493025 0.393E-03 0.5261923100 0.0081084075 12557.1708
32 -229.3694672359 0.380E-03 0.5264489189 0.0081089472 12857.3205
33 -229.3694558634 0.362E-03 0.5264585748 0.0081070690 12968.1816
34 -229.3693740357 0.361E-03 0.5254509603 0.0081013901 13255.6097
35 -229.3693792307 0.354E-03 0.5253674614 0.0081039224 13373.2760
36 -229.3693358108 0.347E-03 0.5248207719 0.0081001703 13588.1411
37 -229.3693446554 0.337E-03 0.5250285180 0.0080990285 13631.9045
38 -229.3692748627 0.335E-03 0.5241815288 0.0080929888 13940.5904
40 -229.3693395727 0.318E-03 0.5248832474 0.0080979861 13972.7830
41 -229.3694089821 0.318E-03 0.5254245751 0.0081065748 14244.4872
42 -229.3693835975 0.311E-03 0.5253579163 0.0081015597 14468.6894
43 -229.3694106890 0.305E-03 0.5256723717 0.0081033994 14721.2115
44 -229.3695063594 0.313E-03 0.5268136060 0.0081111100 15049.7633
45 -229.3695503648 0.309E-03 0.5272206598 0.0081151177 15103.2785
46 -229.3695518524 0.302E-03 0.5272372758 0.0081160350 15152.7377
47 -229.3695250644 0.297E-03 0.5269558824 0.0081137126 15208.2145
48 -229.3695828591 0.294E-03 0.5275036505 0.0081201052 15465.7608
50 -229.3695850142 0.278E-03 0.5273776429 0.0081224327 15547.9675
51 -229.3695606320 0.274E-03 0.5270749202 0.0081213895 15649.0278
52 -229.3695498888 0.268E-03 0.5270106691 0.0081193319 15771.9334
53 -229.3695450931 0.262E-03 0.5270328536 0.0081180702 15824.5355
54 -229.3695584032 0.258E-03 0.5271846014 0.0081191370 15936.2039
55 -229.3695913899 0.256E-03 0.5274425242 0.0081233824 16060.9766
56 -229.3695883761 0.251E-03 0.5274756224 0.0081221417 16090.6801
58 -229.3695719458 0.242E-03 0.5274988877 0.0081176968 16213.4274
60 -229.3695321114 0.235E-03 0.5269505076 0.0081150669 16296.4158
61 -229.3695380184 0.231E-03 0.5270037140 0.0081161179 16371.3678
62 -229.3695333868 0.228E-03 0.5269205977 0.0081158971 16473.9164
63 -229.3696002956 0.234E-03 0.5275552723 0.0081229052 16691.7686
68 -229.3695323720 0.226E-03 0.5270778002 0.0081132732 16727.3765
69 -229.3695365908 0.223E-03 0.5271004696 0.0081139816 16943.3270
71 -229.3694927704 0.219E-03 0.5266736387 0.0081093923 17046.3407
73 -229.3695072621 0.215E-03 0.5268084738 0.0081108458 17102.6926
74 -229.3695706492 0.222E-03 0.5276600196 0.0081149945 17216.2086
75 -229.3696107077 0.222E-03 0.5280069807 0.0081197566 17315.9225
76 -229.3696557456 0.224E-03 0.5285147053 0.0081238424 17342.6545
77 -229.3696828260 0.221E-03 0.5286962583 0.0081282430 17485.0009
78 -229.3696925302 0.218E-03 0.5287764379 0.0081297918 17588.7935
80 -229.3696321994 0.217E-03 0.5281142763 0.0081241800 17729.0875
81 -229.3696062601 0.216E-03 0.5278207967 0.0081218467 17764.1335
82 -229.3695683554 0.217E-03 0.5274150606 0.0081180953 17854.1914
84 -229.3696109857 0.215E-03 0.5278641225 0.0081222848 17965.0936
85 -229.3696051567 0.211E-03 0.5278226727 0.0081209721 18056.3955
86 -229.3696324550 0.210E-03 0.5281281112 0.0081233723 18161.5437
87 -229.3696592560 0.209E-03 0.5283691579 0.0081263445 18315.0151
89 -229.3696382385 0.206E-03 0.5282244251 0.0081235308 18381.1945
91 -229.3696720164 0.201E-03 0.5286247143 0.0081266634 18534.7864
92 -229.3696615752 0.199E-03 0.5285607053 0.0081248710 18622.3104
93 -229.3696723183 0.198E-03 0.5286987286 0.0081255653 18675.1963
94 -229.3696494613 0.197E-03 0.5284053185 0.0081240647 18686.1218
95 -229.3696281225 0.192E-03 0.5281949494 0.0081214903 18733.2675
96 -229.3696054770 0.191E-03 0.5279521332 0.0081193160 18834.4261
97 -229.3695910009 0.190E-03 0.5277959046 0.0081179036 18969.0633
98 -229.3695736895 0.189E-03 0.5276175582 0.0081163086 19001.1425
100 -229.3695726580 0.185E-03 0.5275414981 0.0081169516 19077.0581
101 -229.3695707366 0.184E-03 0.5275362300 0.0081167027 19122.1727
103 -229.3695048865 0.180E-03 0.5268574844 0.0081104717 19267.1271
104 -229.3694903370 0.179E-03 0.5266595075 0.0081095418 19362.5525
105 -229.3694925804 0.177E-03 0.5266826554 0.0081096671 19483.1146
107 -229.3695030811 0.172E-03 0.5267615898 0.0081112987 19534.8975
109 -229.3694845908 0.170E-03 0.5265536745 0.0081095435 19586.2221
110 -229.3694872596 0.168E-03 0.5265658951 0.0081099774 19659.9535
111 -229.3695016959 0.168E-03 0.5267451902 0.0081111267 19799.4604
112 -229.3695016459 0.166E-03 0.5267939175 0.0081105768 19806.1835
113 -229.3694963408 0.164E-03 0.5267242858 0.0081101235 19885.1116
114 -229.3695020295 0.163E-03 0.5267209368 0.0081113055 19956.3055
115 -229.3695081451 0.161E-03 0.5267841782 0.0081120070 20074.3435
118 -229.3694749827 0.159E-03 0.5264652896 0.0081084838 20104.0365
119 -229.3694560104 0.158E-03 0.5262817453 0.0081065028 20125.3955
120 -229.3694536562 0.157E-03 0.5262699766 0.0081060855 20273.8501
122 -229.3694693952 0.152E-03 0.5263490285 0.0081086702 20325.8603
123 -229.3694687704 0.151E-03 0.5263163360 0.0081088340 20473.4764
124 -229.3694683247 0.150E-03 0.5262712985 0.0081092329 20584.6125
125 -229.3694700895 0.149E-03 0.5262383698 0.0081100112 20684.7239
126 -229.3694591894 0.148E-03 0.5261296405 0.0081089581 20798.5338
128 -229.3694613071 0.146E-03 0.5261971076 0.0081085432 20885.5026
129 -229.3694864540 0.145E-03 0.5264368004 0.0081114626 20929.6790
131 -229.3695115411 0.144E-03 0.5267554643 0.0081132561 21092.2495
133 -229.3695300702 0.142E-03 0.5269753757 0.0081146184 21157.7814
134 -229.3695267971 0.141E-03 0.5269164066 0.0081145368 21304.6477
137 -229.3695614730 0.142E-03 0.5273268147 0.0081177606 21401.8490
138 -229.3695640707 0.141E-03 0.5273374614 0.0081181147 21483.2120
141 -229.3695618965 0.139E-03 0.5272668459 0.0081183383 21550.6619
142 -229.3695609274 0.138E-03 0.5272629962 0.0081180840 21619.9489
143 -229.3695404736 0.138E-03 0.5270620120 0.0081159499 21743.0225
144 -229.3695301198 0.138E-03 0.5269443200 0.0081149703 21837.1775
146 -229.3695681357 0.138E-03 0.5274952059 0.0081170683 21858.0595
147 -229.3695546768 0.137E-03 0.5273334663 0.0081159936 21947.4988
148 -229.3695573538 0.137E-03 0.5273416729 0.0081164724 21992.8295
149 -229.3695517961 0.136E-03 0.5272874361 0.0081158987 22103.6485
150 -229.3695617210 0.135E-03 0.5274145521 0.0081166510 22105.4937
151 -229.3695491738 0.135E-03 0.5272922891 0.0081152683 22190.5582
152 -229.3695538101 0.134E-03 0.5273418838 0.0081157781 22299.3523
153 -229.3695389587 0.134E-03 0.5271765231 0.0081144105 22367.2436
154 -229.3695355322 0.133E-03 0.5271440552 0.0081140519 22571.8165
156 -229.3695176086 0.132E-03 0.5269634438 0.0081120396 22621.9808
157 -229.3695007045 0.132E-03 0.5267771354 0.0081105159 22665.3006
158 -229.3695009236 0.131E-03 0.5267850027 0.0081104470 22711.2142
159 -229.3695031683 0.131E-03 0.5268715055 0.0081099995 22870.3525
162 -229.3694816986 0.130E-03 0.5266503613 0.0081079151 22899.4446
163 -229.3694737447 0.129E-03 0.5265457646 0.0081073660 23019.4372
165 -229.3694591672 0.128E-03 0.5263606537 0.0081062392 23142.1834
167 -229.3694408944 0.128E-03 0.5261385177 0.0081047500 23154.2315
168 -229.3694311386 0.129E-03 0.5259883866 0.0081043862 23265.0894
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 38.322678 GB ] [ VIRT MEM : 54.518974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283013.328797 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41898311
.. >>>>> [ RES MEM : 38.322678 GB ] [ VIRT MEM : 54.518974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283013.422151 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41898311
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9124618931523960
Summary at N_det = 41919613
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -229.30539838
# PT2 -0.06403276 0.00012907
# rPT2 -0.06351798 0.00012803
#
# E+PT2 -229.36943114 0.00012907
# E+rPT2 -229.36891636 0.00012803
# ============ =============================
N_det = 41919613
N_states = 1
* State 1
< S^2 > = 5.384531459537737E-003
E = -229.305398382152
Variance = 0.525988386573574
PT norm = 9.002436426652873E-002
PT2 = -6.403275649112852E-002
rPT2 = -6.351798223489179E-002
E+PT2 = -229.369431138643 +/- 1.290661348607330E-004
E+rPT2 = -229.368916364387 +/- 1.280285421157215E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229838952
Ven = -858.044614873059
Vee = 238.540400913747
Vecp = 0.000000000000000E+000
T = 229.090585738208
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0655 -229.42101249
-0.0672 -229.40921148
-0.0674 -229.41827183
-0.0684 -229.41855687
-0.0693 -229.41639101
-0.0708 -229.41771889
-0.0739 -229.41719940
=========== ===================
* Number of unique beta determinants 4676281
* Number of unique alpha determinants 4694677
.. >>>>> [ RES MEM : 48.513588 GB ] [ VIRT MEM : 63.724854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 353759.770403 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83504374
* Number of threads for diagonalization 72
* Memory(Gb) 118.3911330029368
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -229.3049950519 0.005515 0.881E-03
Reference in New Issue Copy Permalink