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Ec/thiophene/cc-pvdz/thiophene.localized.nofci.out

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Update outpus
2020-12-10 11:28:58 +01:00
Date: 10/12/2020 11:20:57
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : thiophene.localized
Task server running : tcp://172.28.1.110:41279
* mo_num 94
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003129 s ] [ CPU TIME: 0.288432 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005176 s ] [ CPU TIME: 0.423826 s ] <<<<< ..
* N_int 2
MO map initialized: 9970345
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008336 s ] [ CPU TIME: 0.632694 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010091 s ] [ CPU TIME: 0.749439 s ] <<<<< ..
AO map initialized : 12253725
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011356 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021472 s ] [ CPU TIME: 1.487391 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024952 s ] [ CPU TIME: 1.717461 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011421 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030249 s ] [ CPU TIME: 2.017668 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035016 s ] [ CPU TIME: 2.293787 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040202 s ] [ CPU TIME: 2.645805 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041501 s ] [ CPU TIME: 2.735741 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012905 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084090 s ] [ CPU TIME: 5.249069 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086963 s ] [ CPU TIME: 5.291138 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013348 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090269 s ] [ CPU TIME: 5.467033 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013359 GB ] [ VIRT MEM : 5.002674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093188 s ] [ CPU TIME: 5.646145 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.234796 -0.052169
C 6.000000 0.000000 -1.234796 -0.052169
C 6.000000 0.000000 0.711065 -1.313935
C 6.000000 0.000000 -0.711065 -1.313935
S 16.000000 0.000000 0.000000 1.149641
H 1.000000 0.000000 2.270319 0.235893
H 1.000000 0.000000 -2.270319 0.235893
H 1.000000 0.000000 1.316382 -2.205444
H 1.000000 0.000000 -1.316382 -2.205444
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 75.5437183380127 MB
Number of AO integrals : 6433296
cpu time : 423.910499000000 s
wall time : 6.46055388450623 s ( x 65.6151943901632 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.097519 GB ] [ VIRT MEM : 5.155186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.524978 s ] [ CPU TIME: 427.047846 s ] <<<<< ..
Buffers : 28.68890 MB / core
21.21212 % in 4.17306590080261 s 141.158863067627 MB
Molecular integrals provided:
Size of MO map 141.351867675781 MB
Number of MO integrals: 7381399
cpu time : 339.852467000000 s
wall time : 5.42852187156677 s ( x 62.6049733317022 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.796005 GB ] [ VIRT MEM : 5.922352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.947797 s ] [ CPU TIME: 767.701496 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.796005 GB ] [ VIRT MEM : 5.922352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.950130 s ] [ CPU TIME: 767.867149 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83777822
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.420097 GB ] [ VIRT MEM : 6.546867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.419516 s ] [ CPU TIME: 780.691775 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.420097 GB ] [ VIRT MEM : 6.546867 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.420141 s ] [ CPU TIME: 780.692225 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.916901 GB ] [ VIRT MEM : 9.043941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.777236 s ] [ CPU TIME: 784.040779 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.917133 GB ] [ VIRT MEM : 9.043941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.798815 s ] [ CPU TIME: 785.020868 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.917133 GB ] [ VIRT MEM : 9.043941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.799632 s ] [ CPU TIME: 785.079619 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.917374 GB ] [ VIRT MEM : 11.541016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.800827 s ] [ CPU TIME: 785.158444 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.934719 GB ] [ VIRT MEM : 11.558617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.803657 s ] [ CPU TIME: 785.357483 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.934719 GB ] [ VIRT MEM : 11.558617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.804400 s ] [ CPU TIME: 785.410596 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.934719 GB ] [ VIRT MEM : 11.558617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.806072 s ] [ CPU TIME: 785.529696 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.934719 GB ] [ VIRT MEM : 11.558617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.806828 s ] [ CPU TIME: 785.583651 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.629154 GB ] [ VIRT MEM : 13.446014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.268826 s ] [ CPU TIME: 813.676584 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.629154 GB ] [ VIRT MEM : 13.446014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.271311 s ] [ CPU TIME: 813.729597 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.632187 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.290877 s ] [ CPU TIME: 814.989643 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.632187 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.292238 s ] [ CPU TIME: 815.083393 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.299385 s ] [ CPU TIME: 815.550985 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.301706 s ] [ CPU TIME: 815.711731 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.308139 s ] [ CPU TIME: 816.159684 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.308985 s ] [ CPU TIME: 816.218730 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.310699 s ] [ CPU TIME: 816.338051 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.311563 s ] [ CPU TIME: 816.398354 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.311922 s ] [ CPU TIME: 816.423667 s ] <<<<< ..
* Nuclear repulsion energy 202.7006507443755
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.633717 GB ] [ VIRT MEM : 13.512234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.313334 s ] [ CPU TIME: 816.521398 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.315228 GB ] [ VIRT MEM : 18.195358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.336887 s ] [ CPU TIME: 834.291350 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.315228 GB ] [ VIRT MEM : 18.195358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.337546 s ] [ CPU TIME: 834.291828 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.315228 GB ] [ VIRT MEM : 18.195358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.338762 s ] [ CPU TIME: 834.292447 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.315380 GB ] [ VIRT MEM : 18.195358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.380990 s ] [ CPU TIME: 834.329274 s ] <<<<< ..
* Energy of state 1 -551.3194792111530
* 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 : 9.316315 GB ] [ VIRT MEM : 23.189766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.840165 s ] [ CPU TIME: 850.942101 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.316315 GB ] [ VIRT MEM : 23.189766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.841064 s ] [ CPU TIME: 851.006737 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.316795 GB ] [ VIRT MEM : 26.311356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.842224 s ] [ CPU TIME: 851.084074 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.316795 GB ] [ VIRT MEM : 26.311356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.842627 s ] [ CPU TIME: 851.112911 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.316795 GB ] [ VIRT MEM : 26.311356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.843004 s ] [ CPU TIME: 851.140327 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 9
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3194792111530
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
10 11 12 13 14 15
16 17 18 19 20 21
22 23 24 25 26 27
28 29 30 31 32 33
34 35 36 37 38 39
40 41 42 43 44 45
46 47 48 49 50 51
52 53 54 55 56 57
58 59 60 61 62 63
64 65 66 67 68 69
70 71 72 73 74 75
76 77 78 79 80 81
82 83 84 85 86 87
88 89 90 91 92 93
94
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.319954 GB ] [ VIRT MEM : 33.179146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.278695 s ] [ CPU TIME: 869.307225 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.319370 GB ] [ VIRT MEM : 33.179146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.744083 s ] [ CPU TIME: 882.319850 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.319370 GB ] [ VIRT MEM : 33.179146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.712485 s ] [ CPU TIME: 913.560539 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 : 9.319405 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.752861 s ] [ CPU TIME: 914.902298 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.3016164149237156E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.31947921
# PT2 -0.60937260 0.00000000
# rPT2 -0.50654703 0.00000000
#
# E+PT2 -551.92885181 0.00000000
# E+rPT2 -551.82602624 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.319479211153
Variance = 1.94066155859430
PT norm = 0.450547602716470
PT2 = -0.609372597356264
rPT2 = -0.506547025018230
E+PT2 = -551.928851808509 +/- 0.000000000000000E+000
E+rPT2 = -551.826026236171 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.319405 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.754967 s ] [ CPU TIME: 915.049175 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 = 202.700650744376
Ven = -1710.41030557137
Vee = 404.972244848528
Vecp = 0.000000000000000E+000
T = 551.417930767317
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.319439 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.771193 s ] [ CPU TIME: 916.164060 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.319439 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.774412 s ] [ CPU TIME: 916.379606 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.319439 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.777570 s ] [ CPU TIME: 916.592886 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.319859 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.765130 s ] [ CPU TIME: 962.457203 s ] <<<<< ..
* Energy of state 1 -551.3497344704125
* 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 : 9.320030 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.379843 s ] [ CPU TIME: 988.943428 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.320030 GB ] [ VIRT MEM : 33.179153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.380227 s ] [ CPU TIME: 988.971683 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3497344704125
.. >>>>> [ RES MEM : 12.752911 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.089172 s ] [ CPU TIME: 1021.059472 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.752911 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.089474 s ] [ CPU TIME: 1021.059735 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) 0.4830987565219403E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -551.9193465412 0.00 1.8419246293 0.1875176340 0.2931
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753197 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.025958 s ] [ CPU TIME: 1068.967954 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.753197 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.026248 s ] [ CPU TIME: 1068.968194 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 0.5651480123724124E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.34973447
# PT2 -0.56961207 0.00000000
# rPT2 -0.47966620 0.00000000
#
# E+PT2 -551.91934654 0.00000000
# E+rPT2 -551.82940067 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.349734470412
Variance = 1.84192462927683
PT norm = 0.433033063356374
PT2 = -0.569612070818100
rPT2 = -0.479666199918830
E+PT2 = -551.919346541231 +/- 0.000000000000000E+000
E+rPT2 = -551.829400670331 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.45891810436
Vee = 404.933097188265
Vecp = 0.000000000000000E+000
T = 551.475435701302
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5065 -551.88961467
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.753418 GB ] [ VIRT MEM : 36.613247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.280242 s ] [ CPU TIME: 1119.335564 s ] <<<<< ..
* Energy of state 1 -551.3816163369235
* 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 : 12.753593 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.759832 s ] [ CPU TIME: 1136.553691 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.753593 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.760214 s ] [ CPU TIME: 1136.581774 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.3816163369235
.. >>>>> [ RES MEM : 12.753593 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.430199 s ] [ CPU TIME: 1166.635953 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.753593 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.430471 s ] [ CPU TIME: 1166.636195 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) 0.4885139688849449E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -551.9172513773 0.00 1.7477786631 0.1750566423 0.4545
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753613 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.773369 s ] [ CPU TIME: 1215.123545 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.753613 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.773660 s ] [ CPU TIME: 1215.123786 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 0.1173660800675141
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.38161634
# PT2 -0.53563504 0.00000000
# rPT2 -0.45583763 0.00000000
#
# E+PT2 -551.91725138 0.00000000
# E+rPT2 -551.83745397 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -551.381616336923
Variance = 1.74777866309719
PT norm = 0.418397708288019
PT2 = -0.535635040356409
rPT2 = -0.455837634607706
E+PT2 = -551.917251377280 +/- 0.000000000000000E+000
E+rPT2 = -551.837453971531 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.50745789951
Vee = 404.895751361840
Vecp = 0.000000000000000E+000
T = 551.529439456367
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4797 -551.99151267
-0.5065 -551.93826644
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.753613 GB ] [ VIRT MEM : 36.613285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.088068 s ] [ CPU TIME: 1269.976654 s ] <<<<< ..
* Energy of state 1 -551.4117602799435
* S^2 of state 1 0.8365284088298149E-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 : 12.753719 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.554310 s ] [ CPU TIME: 1286.937840 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.753719 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.554706 s ] [ CPU TIME: 1286.966661 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4117602799435
.. >>>>> [ RES MEM : 12.753719 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.210250 s ] [ CPU TIME: 1317.004718 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.753719 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.210547 s ] [ CPU TIME: 1317.004964 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) 0.4993443936109542E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -551.9140506484 0.00 1.6911146032 0.1585858047 0.3053
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753750 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.277547 s ] [ CPU TIME: 1366.167340 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.753750 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.277836 s ] [ CPU TIME: 1366.167580 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 0.1731044164430207
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.41176028
# PT2 -0.50229037 0.00000000
# rPT2 -0.43353748 0.00000000
#
# E+PT2 -551.91405065 0.00000000
# E+rPT2 -551.84529776 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 8.365284088298149E-003
E = -551.411760279943
Variance = 1.69111460321887
PT norm = 0.398228332408041
PT2 = -0.502290368417732
rPT2 = -0.433537478507005
E+PT2 = -551.914050648361 +/- 0.000000000000000E+000
E+rPT2 = -551.845297758450 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.53096443972
Vee = 404.860223650088
Vecp = 0.000000000000000E+000
T = 551.558329765317
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4558 -551.99778887
-0.4797 -551.99461788
-0.5065 -551.96061695
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.753895 GB ] [ VIRT MEM : 36.613327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.543037 s ] [ CPU TIME: 1428.954891 s ] <<<<< ..
* Energy of state 1 -551.4417554297358
* S^2 of state 1 0.2759035633310206E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 35
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.753986 GB ] [ VIRT MEM : 36.613388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.046971 s ] [ CPU TIME: 1453.603663 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.753986 GB ] [ VIRT MEM : 36.613388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.047364 s ] [ CPU TIME: 1453.631852 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4417554297358
.. >>>>> [ RES MEM : 12.753986 GB ] [ VIRT MEM : 36.613388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.729298 s ] [ CPU TIME: 1490.616365 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.753986 GB ] [ VIRT MEM : 36.613388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.729596 s ] [ CPU TIME: 1490.616612 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) 0.5210052430629730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -551.9166331809 0.00 1.6181191185 0.1481734961 0.3601
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.754246 GB ] [ VIRT MEM : 36.625107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.983452 s ] [ CPU TIME: 1553.225091 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.754246 GB ] [ VIRT MEM : 36.625107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.983751 s ] [ CPU TIME: 1553.225341 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 0.2259823136897137
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.44175543
# PT2 -0.47487775 0.00000000
# rPT2 -0.41359407 0.00000000
#
# E+PT2 -551.91663318 0.00000000
# E+rPT2 -551.85534950 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 2.759035633310206E-003
E = -551.441755429736
Variance = 1.61811911850616
PT norm = 0.384933105993788
PT2 = -0.474877751199345
rPT2 = -0.413594071642036
E+PT2 = -551.916633180935 +/- 0.000000000000000E+000
E+rPT2 = -551.855349501378 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.49610241448
Vee = 404.786650316505
Vecp = 0.000000000000000E+000
T = 551.567045923866
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4335 -552.06380643
-0.4558 -552.02941247
-0.4797 -552.01440920
-0.5065 -551.98406419
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.755058 GB ] [ VIRT MEM : 36.636990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.260995 s ] [ CPU TIME: 1616.188845 s ] <<<<< ..
* Energy of state 1 -551.4762306317460
* S^2 of state 1 0.2968551528125800E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 50
* Number of unique alpha determinants 50
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.755367 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.759458 s ] [ CPU TIME: 1640.488224 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.755367 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.759856 s ] [ CPU TIME: 1640.517317 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.4762306317460
.. >>>>> [ RES MEM : 12.755367 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.449054 s ] [ CPU TIME: 1677.542773 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.755367 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.449371 s ] [ CPU TIME: 1677.543040 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) 0.5643269419670105E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -551.9164511545 0.00 1.5436133085 0.1339815374 0.6392
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.756973 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.196476 s ] [ CPU TIME: 1767.423616 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.756973 GB ] [ VIRT MEM : 36.637173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.196766 s ] [ CPU TIME: 1767.423855 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 0.2856420602335020
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.47623063
# PT2 -0.44022052 0.00000000
# rPT2 -0.38820784 0.00000000
#
# E+PT2 -551.91645115 0.00000000
# E+rPT2 -551.86443847 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.968551528125800E-003
E = -551.476230631746
Variance = 1.54361330854857
PT norm = 0.366034885462307
PT2 = -0.440220522775252
rPT2 = -0.388207839603932
E+PT2 = -551.916451154521 +/- 0.000000000000000E+000
E+rPT2 = -551.864438471350 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.50535583213
Vee = 404.733058056466
Vecp = 0.000000000000000E+000
T = 551.595416399546
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4136 -552.00342757
-0.4335 -552.02772509
-0.4558 -552.02288154
-0.4797 -552.01573638
-0.5065 -551.99461394
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.757587 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.264133 s ] [ CPU TIME: 1842.605750 s ] <<<<< ..
* Energy of state 1 -551.5093397944435
* S^2 of state 1 0.1274114821803217E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 87
* Number of unique alpha determinants 87
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.757648 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.326032 s ] [ CPU TIME: 1872.841503 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.757648 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.326442 s ] [ CPU TIME: 1872.871386 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5093397944435
.. >>>>> [ RES MEM : 12.757648 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.377088 s ] [ CPU TIME: 1916.145353 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.757648 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.377387 s ] [ CPU TIME: 1916.145600 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) 0.6509703397750854E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
154 -551.9152728243 0.00 1.4636381054 0.1202626865 1.0066
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.757713 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.777246 s ] [ CPU TIME: 2031.340321 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.757713 GB ] [ VIRT MEM : 36.637241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.777549 s ] [ CPU TIME: 2031.340571 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 0.3420008914189515
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.50933979
# PT2 -0.40593303 0.00000000
# rPT2 -0.36235522 0.00000000
#
# E+PT2 -551.91527282 0.00000000
# E+rPT2 -551.87169501 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.274114821803217E-002
E = -551.509339794443
Variance = 1.46363810535595
PT norm = 0.346789109575353
PT2 = -0.405933029830726
rPT2 = -0.362355217856714
E+PT2 = -551.915272824274 +/- 0.000000000000000E+000
E+rPT2 = -551.871695012300 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.51175359298
Vee = 404.681633841307
Vecp = 0.000000000000000E+000
T = 551.620129212858
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3882 -551.97340406
-0.4136 -551.98757324
-0.4335 -552.00571464
-0.4558 -552.00909226
-0.4797 -552.00799684
-0.5065 -551.99504876
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.764969 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.821598 s ] [ CPU TIME: 2108.396579 s ] <<<<< ..
* Energy of state 1 -551.5555588296991
* S^2 of state 1 0.2245999553554539E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 129
* Number of unique alpha determinants 129
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.765137 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.674189 s ] [ CPU TIME: 2138.763986 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.765137 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 160.674549 s ] [ CPU TIME: 2138.790176 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.5555588296991
.. >>>>> [ RES MEM : 12.765137 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.697839 s ] [ CPU TIME: 2182.003349 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.765137 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.698127 s ] [ CPU TIME: 2182.003587 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) 0.8242571353912353E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
143 -551.9107096708 0.331E-02 1.2982484592 0.1032862746 1.0217
313 -551.9159271089 0.00 1.3459017727 0.1035786306 1.6345
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.765209 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.591895 s ] [ CPU TIME: 2341.628507 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.765209 GB ] [ VIRT MEM : 36.637402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.592263 s ] [ CPU TIME: 2341.628823 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 0.4180283931611953
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.55555883
# PT2 -0.36036828 0.00000000
# rPT2 -0.32654518 0.00000000
#
# E+PT2 -551.91592711 0.00000000
# E+rPT2 -551.88210401 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.245999553554539E-002
E = -551.555558829699
Variance = 1.34590177274929
PT norm = 0.321836341262106
PT2 = -0.360368279232492
rPT2 = -0.326545176985362
E+PT2 = -551.915927108932 +/- 0.000000000000000E+000
E+rPT2 = -551.882104006684 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.54500092125
Vee = 404.624935399105
Vecp = 0.000000000000000E+000
T = 551.663855948069
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3624 -551.97702171
-0.3882 -551.97569805
-0.4136 -551.98169780
-0.4335 -551.99288460
-0.4558 -551.99766816
-0.4797 -551.99930725
-0.5065 -551.99222739
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.777599 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.084097 s ] [ CPU TIME: 2426.196015 s ] <<<<< ..
* Energy of state 1 -551.6073960758209
* S^2 of state 1 0.1548189884039643E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 212
* Number of unique alpha determinants 212
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.777611 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.095438 s ] [ CPU TIME: 2467.312496 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.777611 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.095786 s ] [ CPU TIME: 2467.339079 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6073960758209
.. >>>>> [ RES MEM : 12.777611 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.140945 s ] [ CPU TIME: 2510.515682 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.777611 GB ] [ VIRT MEM : 36.771358 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 186.141233 s ] [ CPU TIME: 2510.515920 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) 0.1170830726623535E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.8448215023 0.705E-01 1.0004802427 0.0633033607 1.0745
389 -551.9137828955 0.329E-02 1.1943877156 0.0848764277 2.1202
627 -551.9185455059 0.00 1.2165749192 0.0859142326 2.9543
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.778496 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.030456 s ] [ CPU TIME: 2762.191310 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.778496 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 198.030745 s ] [ CPU TIME: 2762.191550 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 0.4998790392287717
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.60739608
# PT2 -0.31114943 0.00000000
# rPT2 -0.28653223 0.00000000
#
# E+PT2 -551.91854551 0.00000000
# E+rPT2 -551.89392831 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.548189884039643E-002
E = -551.607396075821
Variance = 1.21657491924372
PT norm = 0.293111297337442
PT2 = -0.311149430057315
rPT2 = -0.286532233125484
E+PT2 = -551.918545505878 +/- 0.000000000000000E+000
E+rPT2 = -551.893928308946 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.53023133801
Vee = 404.543179617317
Vecp = 0.000000000000000E+000
T = 551.679004900501
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3265 -551.97860200
-0.3624 -551.97793110
-0.3882 -551.97703703
-0.4136 -551.97996879
-0.4335 -551.98677788
-0.4558 -551.99072691
-0.4797 -551.99288926
=========== ===================
* Number of unique alpha determinants 345
* Number of unique beta determinants 345
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.014798 s ] [ CPU TIME: 2837.140199 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.015957 s ] [ CPU TIME: 2837.208477 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.017129 s ] [ CPU TIME: 2837.292318 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.017876 s ] [ CPU TIME: 2837.345996 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.778564 GB ] [ VIRT MEM : 36.771420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.018224 s ] [ CPU TIME: 2837.371154 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) 0.2841301262378693E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.6074707217 0.015582 0.158E-01
2 -551.6593494365 0.018292 0.180E-03
3 -551.6599194671 0.018301 0.935E-05
4 -551.6599447996 0.018357 0.133E-05
5 -551.6599463390 0.018347 0.770E-07
6 -551.6599464928 0.018356 0.201E-08
7 -551.6599464999 0.018357 0.136E-09
8 -551.6599465003 0.018357 0.780E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.780205 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.070400 s ] [ CPU TIME: 2841.093014 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.780205 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204.070792 s ] [ CPU TIME: 2841.121661 s ] <<<<< ..
* Energy of state 1 -551.6599465003353
* S^2 of state 1 0.1835724025087127E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.780437 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.971812 s ] [ CPU TIME: 2874.912090 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.780437 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.972197 s ] [ CPU TIME: 2874.940322 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.6599465003353
.. >>>>> [ RES MEM : 12.780437 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.998879 s ] [ CPU TIME: 2918.208131 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.780437 GB ] [ VIRT MEM : 36.801140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.999172 s ] [ CPU TIME: 2918.208372 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1864135861396789E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9248036659 0.236E-03 1.0930494575 0.0699102797 1.7603
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.781685 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.809536 s ] [ CPU TIME: 3106.219820 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.781685 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.809831 s ] [ CPU TIME: 3106.220065 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 54
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5780721370990135
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.65994650
# PT2 -0.26468580 0.00021958
# rPT2 -0.24739117 0.00020523
#
# E+PT2 -551.92463230 0.00021958
# E+rPT2 -551.90733767 0.00020523
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.835724025087127E-002
E = -551.659946500335
Variance = 1.09098608408224
PT norm = 0.264401270852362
PT2 = -0.264685796560081
rPT2 = -0.247391166938233
E+PT2 = -551.924632296895 +/- 2.195812074072722E-004
E+rPT2 = -551.907337667274 +/- 2.052337218097032E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.55091953332
Vee = 404.480154190553
Vecp = 0.000000000000000E+000
T = 551.710168098054
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2865 -551.99209154
-0.3265 -551.98586869
-0.3624 -551.98313331
-0.3882 -551.98147659
-0.4136 -551.98246616
-0.4335 -551.98644355
-0.4558 -551.98908023
=========== ===================
* Number of unique alpha determinants 621
* Number of unique beta determinants 621
.. >>>>> [ RES MEM : 12.781803 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.006373 s ] [ CPU TIME: 3168.819572 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) 0.5354188382625580E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.6601003169 0.018462 0.153E-01
2 -551.7112732339 0.016914 0.292E-03
3 -551.7122322153 0.017467 0.265E-04
4 -551.7122902487 0.017390 0.542E-05
5 -551.7122958169 0.017424 0.244E-06
6 -551.7122963116 0.017418 0.910E-08
7 -551.7122963411 0.017415 0.639E-09
8 -551.7122963434 0.017414 0.650E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.785648 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.050281 s ] [ CPU TIME: 3171.972607 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.785648 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.050695 s ] [ CPU TIME: 3172.002637 s ] <<<<< ..
* Energy of state 1 -551.7122963434018
* S^2 of state 1 0.1741418047373672E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.785702 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.597726 s ] [ CPU TIME: 3198.377963 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.785702 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.598117 s ] [ CPU TIME: 3198.406616 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.7122963434018
.. >>>>> [ RES MEM : 12.785702 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.250119 s ] [ CPU TIME: 3235.214076 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.785702 GB ] [ VIRT MEM : 36.844952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.250423 s ] [ CPU TIME: 3235.214328 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3250474929809570E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9338776926 0.498E-03 0.9721380671 0.0554195945 3.3052
16 -551.9338473734 0.143E-03 0.9721157653 0.0554097846 4.4990
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.804646 GB ] [ VIRT MEM : 36.844971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.280012 s ] [ CPU TIME: 3611.618313 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.804646 GB ] [ VIRT MEM : 36.844971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242.280308 s ] [ CPU TIME: 3611.618559 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6508386774898895
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.71229634
# PT2 -0.22155291 0.00008249
# rPT2 -0.20992098 0.00007816
#
# E+PT2 -551.93384926 0.00008249
# E+rPT2 -551.92221733 0.00007816
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 1.741418047373672E-002
E = -551.712296343402
Variance = 0.972108903603520
PT norm = 0.235395400202656
PT2 = -0.221552913132975
rPT2 = -0.209920982726972
E+PT2 = -551.933849256535 +/- 8.248612550391451E-005
E+rPT2 = -551.922217326129 +/- 7.815545407308341E-005
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.55556438973
Vee = 404.407845117907
Vecp = 0.000000000000000E+000
T = 551.734772184042
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2474 -552.00557834
-0.2865 -551.99933452
-0.3265 -551.99331268
-0.3624 -551.98969084
-0.3882 -551.98743714
-0.4136 -551.98720680
-0.4335 -551.98935468
=========== ===================
* Number of unique alpha determinants 1070
* Number of unique beta determinants 1070
.. >>>>> [ RES MEM : 12.804688 GB ] [ VIRT MEM : 36.844971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.531243 s ] [ CPU TIME: 3674.985954 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 -551.7123000738 0.017415 0.149E-01
2 -551.7644637352 0.014802 0.351E-03
3 -551.7656014006 0.015105 0.451E-04
4 -551.7656834218 0.015030 0.931E-05
5 -551.7656955587 0.015069 0.415E-06
6 -551.7656970439 0.015078 0.479E-07
7 -551.7656972121 0.015078 0.554E-08
8 -551.7656972317 0.015078 0.645E-09
9 -551.7656972340 0.015077 0.946E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.810940 GB ] [ VIRT MEM : 37.030315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.625638 s ] [ CPU TIME: 3681.751855 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.810940 GB ] [ VIRT MEM : 37.030315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 247.626042 s ] [ CPU TIME: 3681.781660 s ] <<<<< ..
* Energy of state 1 -551.7656972339678
* S^2 of state 1 0.1507742438899401E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.811497 GB ] [ VIRT MEM : 37.030800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.275052 s ] [ CPU TIME: 3713.404656 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.811497 GB ] [ VIRT MEM : 37.030800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.275470 s ] [ CPU TIME: 3713.434905 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* PT2 Energy denominator -551.7656972339678
.. >>>>> [ RES MEM : 12.811497 GB ] [ VIRT MEM : 37.030800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.937936 s ] [ CPU TIME: 3750.507259 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.811497 GB ] [ VIRT MEM : 37.030800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 251.938238 s ] [ CPU TIME: 3750.507510 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6023111343383789E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9469332758 0.239E-03 0.8612129801 0.0420346810 6.3881
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.860119 GB ] [ VIRT MEM : 37.070030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 267.947200 s ] [ CPU TIME: 4279.186143 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.860119 GB ] [ VIRT MEM : 37.070030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 267.947474 s ] [ CPU TIME: 4279.186404 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7190927912216928
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.76569723
# PT2 -0.18101441 0.00012546
# rPT2 -0.17371607 0.00012041
#
# E+PT2 -551.94671165 0.00012546
# E+rPT2 -551.93941330 0.00012041
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.507742438899401E-002
E = -551.765697233968
Variance = 0.859030855223429
PT norm = 0.204970918395298
PT2 = -0.181014413859485
rPT2 = -0.173716067281290
E+PT2 = -551.946711647827 +/- 1.254642187574110E-004
E+rPT2 = -551.939413301249 +/- 1.204056086051560E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.68940362872
Vee = 404.422174666200
Vecp = 0.000000000000000E+000
T = 551.800880984177
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2099 -552.02192191
-0.2474 -552.01451865
-0.2865 -552.00795245
-0.3265 -552.00184187
-0.3624 -551.99763313
-0.3882 -551.99488034
-0.4136 -551.99378440
=========== ===================
* Number of unique alpha determinants 2076
* Number of unique beta determinants 2076
.. >>>>> [ RES MEM : 12.860710 GB ] [ VIRT MEM : 37.070030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.027153 s ] [ CPU TIME: 4356.269526 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) 0.1983772590756416E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.7657040514 0.015081 0.124E-01
2 -551.8115532008 0.011110 0.308E-03
3 -551.8126125079 0.011512 0.361E-04
4 -551.8126845334 0.011533 0.824E-05
5 -551.8126965214 0.011618 0.792E-06
6 -551.8126987736 0.011658 0.750E-07
7 -551.8126990552 0.011666 0.977E-08
8 -551.8126990911 0.011666 0.126E-08
9 -551.8126990953 0.011665 0.130E-09
10 -551.8126990958 0.011665 0.118E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.877190 GB ] [ VIRT MEM : 37.299599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.252594 s ] [ CPU TIME: 4372.450020 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.873978 GB ] [ VIRT MEM : 37.295010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.253545 s ] [ CPU TIME: 4372.518892 s ] <<<<< ..
* Energy of state 1 -551.8126990957754
* S^2 of state 1 0.1166487646824356E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.874710 GB ] [ VIRT MEM : 37.295486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276.351351 s ] [ CPU TIME: 4412.525393 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.874710 GB ] [ VIRT MEM : 37.295486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276.351766 s ] [ CPU TIME: 4412.555485 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 97
* pt2_n_tasks_max 2
* PT2 Energy denominator -551.8126990957754
.. >>>>> [ RES MEM : 12.875179 GB ] [ VIRT MEM : 37.291580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.379472 s ] [ CPU TIME: 4455.460596 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.875179 GB ] [ VIRT MEM : 37.291580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.379791 s ] [ CPU TIME: 4455.460863 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 97
* pt2_n_tasks_max 2
* Number of tasks 10555
* Number of fragmented tasks 315
* Number of threads for PT2 72
* Memory (Gb) 0.1157200217247009
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9585024943 0.551E-03 0.7564749694 0.0310906742 6.0324
9 -551.9585930774 0.229E-03 0.7550777222 0.0311496589 7.0852
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.024143 GB ] [ VIRT MEM : 37.424091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.224756 s ] [ CPU TIME: 5071.743937 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.024143 GB ] [ VIRT MEM : 37.424091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 296.225078 s ] [ CPU TIME: 5071.744209 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 97
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7764169357164972
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.81269910
# PT2 -0.14600547 0.00024579
# rPT2 -0.14159279 0.00023836
#
# E+PT2 -551.95870457 0.00024579
# E+rPT2 -551.95429189 0.00023836
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.166487646824356E-002
E = -551.812699095775
Variance = 0.756033797791250
PT norm = 0.176534906420265
PT2 = -0.146005473604022
rPT2 = -0.141592794594442
E+PT2 = -551.958704569380 +/- 2.457890373485732E-004
E+rPT2 = -551.954291890370 +/- 2.383606300490324E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.62937346791
Vee = 404.318619094472
Vecp = 0.000000000000000E+000
T = 551.797404533283
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1737 -552.01987366
-0.2099 -552.02084562
-0.2474 -552.01707125
-0.2865 -552.01228006
-0.3265 -552.00722641
-0.3624 -552.00332857
-0.3882 -552.00060931
=========== ===================
* Number of unique alpha determinants 3989
* Number of unique beta determinants 3989
.. >>>>> [ RES MEM : 13.025848 GB ] [ VIRT MEM : 37.424091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.283275 s ] [ CPU TIME: 5151.444626 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) 0.3906934708356857E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8127090274 0.011667 0.948E-02
2 -551.8488817128 0.007796 0.292E-03
3 -551.8498024915 0.007934 0.559E-04
4 -551.8498867187 0.007858 0.108E-04
5 -551.8499032967 0.007840 0.116E-05
6 -551.8499066588 0.007815 0.128E-06
7 -551.8499071451 0.007809 0.157E-07
8 -551.8499072090 0.007808 0.215E-08
9 -551.8499072176 0.007809 0.280E-09
10 -551.8499072187 0.007809 0.303E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.052811 GB ] [ VIRT MEM : 37.753567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.866504 s ] [ CPU TIME: 5193.314555 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.042797 GB ] [ VIRT MEM : 37.739697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302.868185 s ] [ CPU TIME: 5193.435879 s ] <<<<< ..
* Energy of state 1 -551.8499072187303
* S^2 of state 1 0.7808551880084467E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.039982 GB ] [ VIRT MEM : 37.734325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.171721 s ] [ CPU TIME: 5245.152920 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.039982 GB ] [ VIRT MEM : 37.734325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.172161 s ] [ CPU TIME: 5245.184615 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -551.8499072187303
.. >>>>> [ RES MEM : 13.039059 GB ] [ VIRT MEM : 37.731647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.197882 s ] [ CPU TIME: 5288.586512 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.039059 GB ] [ VIRT MEM : 37.731647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 308.198232 s ] [ CPU TIME: 5288.586808 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21208
* Number of fragmented tasks 364
* Number of threads for PT2 72
* Memory (Gb) 0.2266604363918304
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9704453810 0.904E-03 0.6760241479 0.0235724605 8.1965
7 -551.9698772076 0.530E-03 0.6762281290 0.0233852378 9.9388
9 -551.9700099238 0.399E-03 0.6773574004 0.0234020085 11.0891
13 -551.9698723865 0.257E-03 0.6766503808 0.0233794841 12.4799
15 -551.9698422867 0.222E-03 0.6761192082 0.0233822309 13.8172
18 -551.9698721617 0.155E-03 0.6760552396 0.0233939097 14.8189
20 -551.9699355647 0.130E-03 0.6759773294 0.0234150087 16.2859
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.303032 GB ] [ VIRT MEM : 37.971523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 333.245906 s ] [ CPU TIME: 6494.119418 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.303032 GB ] [ VIRT MEM : 37.971523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 333.246255 s ] [ CPU TIME: 6494.119715 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 0.8184889725359205
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.84990722
# PT2 -0.12003858 0.00012414
# rPT2 -0.11729180 0.00012130
#
# E+PT2 -551.96994579 0.00012414
# E+rPT2 -551.96719902 0.00012130
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 7.808551880084467E-003
E = -551.849907218730
Variance = 0.675971082902583
PT norm = 0.153030282928049
PT2 = -0.120038575618138
rPT2 = -0.117291804759538
E+PT2 = -551.969945794348 +/- 1.241370514960285E-004
E+rPT2 = -551.967199023490 +/- 1.212964976676780E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.60052888858
Vee = 404.250264028205
Vecp = 0.000000000000000E+000
T = 551.799706897269
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1416 -552.02949694
-0.1737 -552.02442442
-0.2099 -552.02325278
-0.2474 -552.02006436
-0.2865 -552.01603604
-0.3265 -552.01165989
-0.3624 -552.00808159
=========== ===================
* Number of unique alpha determinants 7557
* Number of unique beta determinants 7551
.. >>>>> [ RES MEM : 13.304825 GB ] [ VIRT MEM : 37.971523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 339.419957 s ] [ CPU TIME: 6581.319744 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) 0.7677041739225388E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8499093193 0.007808 0.666E-02
2 -551.8770636237 0.005421 0.280E-03
3 -551.8777410492 0.005465 0.669E-04
4 -551.8778199311 0.005421 0.635E-05
5 -551.8778345192 0.005397 0.545E-06
6 -551.8778366341 0.005389 0.777E-07
7 -551.8778369365 0.005385 0.118E-07
8 -551.8778369837 0.005383 0.196E-08
9 -551.8778369912 0.005383 0.300E-09
10 -551.8778369924 0.005382 0.388E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.347946 GB ] [ VIRT MEM : 38.016384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.053994 s ] [ CPU TIME: 6698.675057 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.327892 GB ] [ VIRT MEM : 37.988544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.057057 s ] [ CPU TIME: 6698.895558 s ] <<<<< ..
* Energy of state 1 -551.8778369923514
* S^2 of state 1 0.5382352852343624E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.315495 GB ] [ VIRT MEM : 37.973812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.539367 s ] [ CPU TIME: 6754.650736 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.315495 GB ] [ VIRT MEM : 37.973812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.539857 s ] [ CPU TIME: 6754.686933 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -551.8778369923514
.. >>>>> [ RES MEM : 13.315941 GB ] [ VIRT MEM : 37.973812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.566190 s ] [ CPU TIME: 6798.235563 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.315941 GB ] [ VIRT MEM : 37.973812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.566599 s ] [ CPU TIME: 6798.235915 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 47185
* Number of fragmented tasks 5091
* Number of threads for PT2 72
* Memory (Gb) 0.4485410869121552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9805196138 0.109E-02 0.6217416904 0.0183559621 9.7428
5 -551.9800964628 0.118E-02 0.6203482868 0.0182611648 10.8051
6 -551.9803788375 0.999E-03 0.6225541984 0.0183009847 12.2007
7 -551.9805133576 0.848E-03 0.6225594005 0.0183384843 14.4366
9 -551.9798822064 0.817E-03 0.6178528035 0.0182517186 15.9838
12 -551.9801275548 0.446E-03 0.6196363910 0.0182868026 18.0704
14 -551.9800828146 0.381E-03 0.6185690758 0.0182954070 19.2634
18 -551.9799754182 0.324E-03 0.6182880151 0.0182699479 20.6554
19 -551.9798968532 0.317E-03 0.6174679080 0.0182633710 22.3987
22 -551.9795781179 0.272E-03 0.6147627792 0.0182255109 23.5044
24 -551.9796493099 0.230E-03 0.6152669600 0.0182359687 24.5795
27 -551.9796732252 0.228E-03 0.6151782704 0.0182459057 26.3724
29 -551.9797183944 0.230E-03 0.6155497448 0.0182515343 27.6974
30 -551.9797098591 0.222E-03 0.6153614117 0.0182530162 28.7334
32 -551.9796794546 0.193E-03 0.6151144915 0.0182490361 31.0676
36 -551.9797033226 0.164E-03 0.6150781499 0.0182574587 32.3844
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.551960 GB ] [ VIRT MEM : 38.150700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.210953 s ] [ CPU TIME: 9263.665494 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.551960 GB ] [ VIRT MEM : 38.150700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 389.211353 s ] [ CPU TIME: 9263.665840 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 0.8476718968553747
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -551.87783699
# PT2 -0.10189126 0.00015063
# rPT2 -0.10006413 0.00014792
#
# E+PT2 -551.97972825 0.00015063
# E+rPT2 -551.97790112 0.00014792
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 5.382352852343624E-003
E = -551.877836992351
Variance = 0.615322792621096
PT norm = 0.135127979497130
PT2 = -0.101891257297794
rPT2 = -0.100064129241076
E+PT2 = -551.979728249649 +/- 1.506257989865918E-004
E+rPT2 = -551.977901121592 +/- 1.479247564173589E-004
-----
Energy components
=================
State 1
---------
Vnn = 202.700650744376
Ven = -1710.60678300228
Vee = 404.208908040754
Vecp = 0.000000000000000E+000
T = 551.819387224801
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1173 -552.04006250
-0.1416 -552.03419109
-0.1737 -552.02881516
-0.2099 -552.02652716
-0.2474 -552.02335757
-0.2865 -552.01964216
-0.3265 -552.01565104
=========== ===================
* Number of unique alpha determinants 14283
* Number of unique beta determinants 14267
.. >>>>> [ RES MEM : 13.556572 GB ] [ VIRT MEM : 38.150700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 394.937666 s ] [ CPU TIME: 9361.949650 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) 0.1509613543748856
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -551.8778373988 0.005382 0.453E-02
2 -551.8976700361 0.003812 0.245E-03
3 -551.8981945473 0.003892 0.553E-04
4 -551.8982629367 0.003896 0.444E-05
5 -551.8982744077 0.003890 0.383E-06
6 -551.8982760020 0.003890 0.644E-07
7 -551.8982762795 0.003889 0.118E-07
8 -551.8982763295 0.003888 0.190E-08
9 -551.8982763372 0.003888 0.304E-09
10 -551.8982763385 0.003887 0.507E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.639095 GB ] [ VIRT MEM : 38.249424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399.644306 s ] [ CPU TIME: 9699.986194 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.598965 GB ] [ VIRT MEM : 38.193752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399.649853 s ] [ CPU TIME: 9700.385068 s ] <<<<< ..
* Energy of state 1 -551.8982763384766
* S^2 of state 1 0.3887480858492132E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.568283 GB ] [ VIRT MEM : 38.158558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.276430 s ] [ CPU TIME: 9766.945915 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.568283 GB ] [ VIRT MEM : 38.158558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.277019 s ] [ CPU TIME: 9766.988180 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -551.8982763384766
.. >>>>> [ RES MEM : 13.577953 GB ] [ VIRT MEM : 38.168346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.953135 s ] [ CPU TIME: 9805.378237 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 13.577953 GB ] [ VIRT MEM : 38.168346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.953631 s ] [ CPU TIME: 9805.378675 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 96730
* Number of fragmented tasks 6217
* Number of threads for PT2 72
* Memory (Gb) 0.8923023879528046
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -551.9871272087 0.174E-02 0.5661398265 0.0148300790 13.5538
4 -551.9867714345 0.129E-02 0.5649324513 0.0147509602 16.0390
Reference in New Issue Copy Permalink