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Mickaël Véril 2020-12-15 10:03:39 +01:00
parent 71ebb4b9af
commit 7ca70a88bd
22 changed files with 139740 additions and 1 deletions
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Date: 10/12/2020 14:14:44
===============
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 : cyclopentadiene.restart
Task server running : tcp://172.28.1.91:41279
* mo_num 100
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045302 s ] [ CPU TIME: 3.056917 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010883 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055346 s ] [ CPU TIME: 3.717830 s ] <<<<< ..
* N_int 2
MO map initialized: 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058529 s ] [ CPU TIME: 3.926996 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060467 s ] [ CPU TIME: 4.054118 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011375 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068050 s ] [ CPU TIME: 4.539382 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.071456 s ] [ CPU TIME: 4.753986 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076370 s ] [ CPU TIME: 5.031538 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011490 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.080892 s ] [ CPU TIME: 5.276466 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085503 s ] [ CPU TIME: 5.579841 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.086705 s ] [ CPU TIME: 5.661953 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.204629 s ] [ CPU TIME: 12.479173 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013283 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.208316 s ] [ CPU TIME: 12.728617 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212104 s ] [ CPU TIME: 12.984669 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013321 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215093 s ] [ CPU TIME: 13.186903 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 297.679575000000 s
wall time : 4.91472387313843 s ( x 60.5689317821041 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.140163 GB ] [ VIRT MEM : 5.206982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.029686 s ] [ CPU TIME: 303.844533 s ] <<<<< ..
Buffers : 34.28730 MB / core
28.57143 % in 5.63641405105591 s 231.925540924072 MB
Molecular integrals provided:
Size of MO map 232.302967071533 MB
Number of MO integrals: 12753429
cpu time : 480.978050000000 s
wall time : 8.18713593482971 s ( x 58.7480229751436 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.681889 GB ] [ VIRT MEM : 5.802868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.197361 s ] [ CPU TIME: 784.908798 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.681889 GB ] [ VIRT MEM : 5.802868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.208284 s ] [ CPU TIME: 785.661198 s ] <<<<< ..
* Number of determinants 41943040
* Dimension of the psi arrays 41943040
Read psi_coef 41943040 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.303455 GB ] [ VIRT MEM : 6.428852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.355766 s ] [ CPU TIME: 2192.022989 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.303455 GB ] [ VIRT MEM : 6.428852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.356382 s ] [ CPU TIME: 2192.023454 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.803532 GB ] [ VIRT MEM : 8.929836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.382294 s ] [ CPU TIME: 7357.561167 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.803703 GB ] [ VIRT MEM : 8.929836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.663915 s ] [ CPU TIME: 7370.165913 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.803703 GB ] [ VIRT MEM : 8.929836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.664688 s ] [ CPU TIME: 7370.218362 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.055779 GB ] [ VIRT MEM : 10.205818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.447473 s ] [ CPU TIME: 7501.229643 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.451619 s ] [ CPU TIME: 7501.482764 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.452393 s ] [ CPU TIME: 7501.535312 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.473017 s ] [ CPU TIME: 7502.914387 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.473814 s ] [ CPU TIME: 7502.967644 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.079697 GB ] [ VIRT MEM : 10.232220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 473.475532 s ] [ CPU TIME: 7503.083221 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3027048
* Number of unique alpha determinants 3060083
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.308479 GB ] [ VIRT MEM : 19.974545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.356581 s ] [ CPU TIME: 8081.993767 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.308479 GB ] [ VIRT MEM : 19.974545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.409809 s ] [ CPU TIME: 8085.763367 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.311047 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.477963 s ] [ CPU TIME: 8090.408866 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.311047 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.479243 s ] [ CPU TIME: 8090.498163 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.311481 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.491025 s ] [ CPU TIME: 8090.809321 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.311680 GB ] [ VIRT MEM : 20.040764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 504.518847 s ] [ CPU TIME: 8092.752306 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.646605 s ] [ CPU TIME: 1143451.549557 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.705981 s ] [ CPU TIME: 1143451.550580 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.759141 s ] [ CPU TIME: 1143451.552028 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.759409 s ] [ CPU TIME: 1143451.552236 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.266743 GB ] [ VIRT MEM : 24.864716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17243.832327 s ] [ CPU TIME: 1143451.553489 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.610817 GB ] [ VIRT MEM : 27.210926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17246.292102 s ] [ CPU TIME: 1143493.013321 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.610817 GB ] [ VIRT MEM : 27.210926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17246.319690 s ] [ CPU TIME: 1143493.014289 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.610817 GB ] [ VIRT MEM : 27.210926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17246.349447 s ] [ CPU TIME: 1143493.015508 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.860847 GB ] [ VIRT MEM : 28.461418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17247.334147 s ] [ CPU TIME: 1143493.963149 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.499240 s ] [ CPU TIME: 1143577.549231 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.573474 s ] [ CPU TIME: 1143582.806209 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.610667 s ] [ CPU TIME: 1143585.439855 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.166965 GB ] [ VIRT MEM : 28.774410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17248.611033 s ] [ CPU TIME: 1143585.465778 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 64.66508470475674
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4336989334 0.005144 0.455E-10
2 -193.4336989336 0.005144 0.166E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.798611 GB ] [ VIRT MEM : 76.901634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50971.310067 s ] [ CPU TIME: 3428156.174041 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.861195 GB ] [ VIRT MEM : 28.461674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50973.556356 s ] [ CPU TIME: 3428163.368878 s ] <<<<< ..
* Energy of state 1 -193.4336989336228
* S^2 of state 1 0.5143658971051289E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.299652 GB ] [ VIRT MEM : 26.899082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51545.514150 s ] [ CPU TIME: 3435230.129738 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.299652 GB ] [ VIRT MEM : 26.899082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51545.545895 s ] [ CPU TIME: 3435232.274128 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.287022 GB ] [ VIRT MEM : 20.527187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51564.541724 s ] [ CPU TIME: 3435660.280771 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.287022 GB ] [ VIRT MEM : 20.527187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51564.576580 s ] [ CPU TIME: 3435662.752029 s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 14.287022 GB ] [ VIRT MEM : 20.527187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51564.667928 s ] [ CPU TIME: 3435669.312898 s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4336989336228
.. >>>>> [ RES MEM : 25.539364 GB ] [ VIRT MEM : 31.784401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51594.284026 s ] [ CPU TIME: 3436935.791916 s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 25.539364 GB ] [ VIRT MEM : 31.784401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51594.371292 s ] [ CPU TIME: 3436935.878911 s ] <<<<< ..
* Number of selectors 41932451
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42604215
* Number of fragmented tasks 16241
* Number of threads for PT2 72
* Memory (Gb) 27.66306602496654
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 95
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 91 92 93 94 95
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 43.162849 GB ] [ VIRT MEM : 49.428196 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51728.843607 s ] [ CPU TIME: 3438423.589629 s ] <<<<< ..
3 -193.4989602490 0.141E-02 0.4968747086 0.0088018436 4429.7187
4 -193.4984820088 0.107E-02 0.4907918701 0.0087847234 5289.9250
5 -193.4982106497 0.840E-03 0.4883073490 0.0087531973 6110.0501
6 -193.4982994425 0.678E-03 0.4879398194 0.0087794653 6893.8725
7 -193.4981631207 0.609E-03 0.4874329600 0.0087495624 7593.2415
8 -193.4986133402 0.702E-03 0.4916650539 0.0088040560 8475.3417
9 -193.4984080807 0.645E-03 0.4901623698 0.0087742788 9133.1883
10 -193.4985446615 0.543E-03 0.4918917785 0.0087836573 9283.5139
11 -193.4983583821 0.525E-03 0.4906527165 0.0087542161 9600.5638
12 -193.4984136156 0.489E-03 0.4906342620 0.0087677914 10109.9646
13 -193.4984723426 0.439E-03 0.4918596802 0.0087649694 10374.2479
14 -193.4986405471 0.416E-03 0.4930525039 0.0087889940 10884.9096
15 -193.4987366240 0.399E-03 0.4935104866 0.0088061322 11338.6466
16 -193.4986651836 0.374E-03 0.4927634532 0.0087986843 11398.7033
17 -193.4988063054 0.379E-03 0.4938112505 0.0088169700 11623.8481
18 -193.4985409802 0.432E-03 0.4917495121 0.0087820964 11939.4559
19 -193.4985981485 0.413E-03 0.4921320868 0.0087901828 12467.6229
20 -193.4986977106 0.404E-03 0.4931304091 0.0088010351 13061.0130
21 -193.4985605163 0.412E-03 0.4919483830 0.0087856110 13274.3527
22 -193.4985519721 0.392E-03 0.4919903430 0.0087833960 13510.5372
23 -193.4986858435 0.398E-03 0.4932591625 0.0087982168 13678.9339
24 -193.4985883548 0.408E-03 0.4923233780 0.0087880949 13982.7848
25 -193.4986077951 0.391E-03 0.4927667333 0.0087870738 14217.7479
26 -193.4985320532 0.383E-03 0.4922348684 0.0087769040 14321.3005
27 -193.4985595001 0.337E-03 0.4925139935 0.0087783717 14802.0481
28 -193.4986811235 0.347E-03 0.4935251558 0.0087934721 15278.2372
29 -193.4985763036 0.344E-03 0.4926193848 0.0087802777 15747.3136
30 -193.4986849614 0.350E-03 0.4934920075 0.0087949837 16158.2947
31 -193.4986936327 0.338E-03 0.4935900221 0.0087957962 16364.0687
32 -193.4986196794 0.336E-03 0.4929432461 0.0087868507 16771.6039
33 -193.4986515986 0.320E-03 0.4931650203 0.0087914307 16930.5700
34 -193.4986234636 0.312E-03 0.4928921035 0.0087890217 17395.6807
35 -193.4986221652 0.297E-03 0.4930237698 0.0087866067 17623.5447
36 -193.4985941262 0.290E-03 0.4926982207 0.0087841246 17811.6578
37 -193.4986852046 0.293E-03 0.4934362426 0.0087967047 18043.9238
38 -193.4986480676 0.287E-03 0.4931570670 0.0087914774 18428.3960
40 -193.4984764801 0.287E-03 0.4915952361 0.0087716821 18511.3917
41 -193.4984843023 0.280E-03 0.4919073666 0.0087692579 18864.7606
42 -193.4984840599 0.274E-03 0.4919316985 0.0087690296 19186.8245
43 -193.4985804583 0.284E-03 0.4927775856 0.0087809336 19516.9116
44 -193.4985814852 0.271E-03 0.4927290600 0.0087818359 19900.4826
45 -193.4985844180 0.265E-03 0.4927860832 0.0087816334 19912.8989
46 -193.4986476254 0.245E-03 0.4932476128 0.0087909484 20204.5135
47 -193.4986441574 0.240E-03 0.4931900407 0.0087912745 20329.7209
48 -193.4986076629 0.237E-03 0.4927588061 0.0087888493 20749.1433
50 -193.4985375818 0.239E-03 0.4919491608 0.0087843010 20914.0168
51 -193.4985103023 0.235E-03 0.4917093208 0.0087807691 21154.9657
52 -193.4984707838 0.234E-03 0.4913538700 0.0087764468 21253.5085
53 -193.4984836042 0.230E-03 0.4914868123 0.0087775756 21416.8383
54 -193.4984925168 0.229E-03 0.4915323008 0.0087787928 21625.2052
55 -193.4984833182 0.225E-03 0.4914648008 0.0087773159 21842.2162
56 -193.4984995151 0.221E-03 0.4915561435 0.0087797931 22067.3536
58 -193.4984787351 0.214E-03 0.4914228371 0.0087764189 22251.3138
59 -193.4984832673 0.210E-03 0.4915959462 0.0087749184 22399.0084
60 -193.4985822829 0.215E-03 0.4924582193 0.0087872560 22673.5867
62 -193.4985752420 0.212E-03 0.4923015384 0.0087877256 22706.4106
63 -193.4986085179 0.211E-03 0.4926552123 0.0087906549 23046.8656
64 -193.4986060988 0.208E-03 0.4925967753 0.0087911218 23108.8376
65 -193.4985935736 0.205E-03 0.4925559530 0.0087890502 23300.3037
68 -193.4985162399 0.201E-03 0.4917847237 0.0087809623 23391.2363
69 -193.4985097296 0.197E-03 0.4917973059 0.0087791664 23549.1799
70 -193.4985582184 0.200E-03 0.4922099408 0.0087853504 23585.9969
71 -193.4986098816 0.204E-03 0.4926411658 0.0087918980 23809.9720
72 -193.4986357624 0.203E-03 0.4929564411 0.0087938220 23923.3379
74 -193.4985626095 0.204E-03 0.4923969993 0.0087836773 24159.6345
75 -193.4985601986 0.201E-03 0.4923014977 0.0087847191 24228.0230
76 -193.4985322511 0.201E-03 0.4920489087 0.0087816889 24299.8479
77 -193.4985034043 0.200E-03 0.4917780560 0.0087781558 24555.7826
78 -193.4985149644 0.198E-03 0.4918937436 0.0087792334 24667.3497
79 -193.4984817483 0.193E-03 0.4915478113 0.0087761826 24704.4210
80 -193.4984804360 0.190E-03 0.4915516187 0.0087758084 24911.3997
81 -193.4984688077 0.188E-03 0.4914099812 0.0087751180 24978.1647
82 -193.4984790845 0.186E-03 0.4915107095 0.0087762912 25127.0329
83 -193.4984776559 0.184E-03 0.4915141695 0.0087758342 25178.6193
84 -193.4984612205 0.182E-03 0.4913382561 0.0087744955 25329.0837
85 -193.4984537437 0.180E-03 0.4912299849 0.0087740499 25466.4000
86 -193.4985177545 0.189E-03 0.4919091185 0.0087802710 25725.6620
87 -193.4984975974 0.188E-03 0.4917135566 0.0087780481 25783.8637
88 -193.4984894455 0.186E-03 0.4916033484 0.0087777318 25796.4429
89 -193.4984970447 0.184E-03 0.4916789369 0.0087786387 25896.0836
90 -193.4985411185 0.185E-03 0.4920214087 0.0087845492 25961.0526
91 -193.4985563093 0.184E-03 0.4921839595 0.0087858550 26136.8247
92 -193.4985331302 0.183E-03 0.4919548641 0.0087833438 26281.8580
93 -193.4985363481 0.181E-03 0.4919688989 0.0087839979 26427.1060
95 -193.4985190920 0.178E-03 0.4918345880 0.0087817073 26485.0734
96 -193.4985437136 0.178E-03 0.4921116762 0.0087837043 26717.4884
97 -193.4985166755 0.178E-03 0.4918976545 0.0087801426 26795.9656
98 -193.4985312659 0.171E-03 0.4920635482 0.0087813957 26916.7389
100 -193.4985190495 0.167E-03 0.4919277062 0.0087807029 27006.5324
101 -193.4985203853 0.166E-03 0.4919386450 0.0087810391 27079.9366
103 -193.4985256299 0.163E-03 0.4920524238 0.0087805929 27299.8602
104 -193.4985160131 0.161E-03 0.4919569212 0.0087794296 27435.4458
105 -193.4985402971 0.162E-03 0.4921397088 0.0087826417 27660.5221
107 -193.4985380213 0.159E-03 0.4920920301 0.0087825346 27741.2978
108 -193.4985552136 0.158E-03 0.4922904760 0.0087838651 27765.7517
109 -193.4985556385 0.157E-03 0.4922920467 0.0087840452 27854.1817
110 -193.4985767781 0.159E-03 0.4925801282 0.0087848946 28032.3900
111 -193.4986081214 0.161E-03 0.4929431725 0.0087876248 28108.7384
112 -193.4986020986 0.159E-03 0.4929322207 0.0087862228 28196.7448
113 -193.4986034427 0.158E-03 0.4929341459 0.0087865596 28337.1795
114 -193.4985986937 0.156E-03 0.4929180926 0.0087855740 28532.0407
115 -193.4986065335 0.155E-03 0.4930455582 0.0087856048 28623.3858
116 -193.4986049535 0.154E-03 0.4930314588 0.0087853328 28633.7198
117 -193.4986130293 0.153E-03 0.4931205985 0.0087860413 28695.3380
118 -193.4986292642 0.152E-03 0.4932281447 0.0087884718 28792.3741
119 -193.4986307651 0.151E-03 0.4932711348 0.0087883216 28921.7517
120 -193.4986331520 0.150E-03 0.4932430994 0.0087893294 29004.3469
121 -193.4986180663 0.149E-03 0.4930744107 0.0087881190 29012.3327
122 -193.4986514401 0.146E-03 0.4932733428 0.0087936359 29144.5560
123 -193.4986217194 0.148E-03 0.4930138976 0.0087900174 29342.4631
124 -193.4986042020 0.148E-03 0.4928590508 0.0087879246 29507.0429
125 -193.4986107515 0.147E-03 0.4929520698 0.0087880520 29720.5708
126 -193.4986195023 0.146E-03 0.4930673387 0.0087885049 29826.2202
127 -193.4986190460 0.145E-03 0.4930388901 0.0087886642 29888.2720
128 -193.4986203454 0.144E-03 0.4930390157 0.0087890428 30031.7217
129 -193.4985986743 0.144E-03 0.4928387023 0.0087865908 30094.1641
131 -193.4985823593 0.143E-03 0.4926700201 0.0087848882 30255.7038
132 -193.4985783220 0.142E-03 0.4926615390 0.0087840495 30280.9901
133 -193.4985053607 0.136E-03 0.4920959202 0.0087739128 30336.4687
134 -193.4984902455 0.136E-03 0.4919599421 0.0087721880 30432.9276
135 -193.4984793877 0.136E-03 0.4918790411 0.0087707744 30528.5390
136 -193.4984845607 0.135E-03 0.4919420644 0.0087711047 30664.5402
137 -193.4985059280 0.135E-03 0.4921612849 0.0087731703 30844.9687
138 -193.4985303950 0.137E-03 0.4924207728 0.0087755713 30951.7036
139 -193.4985412556 0.136E-03 0.4924875099 0.0087772362 31028.9906
140 -193.4985603539 0.136E-03 0.4926822992 0.0087792402 31035.5074
141 -193.4985494232 0.136E-03 0.4925764130 0.0087780531 31160.8877
142 -193.4985782484 0.138E-03 0.4927973250 0.0087817349 31251.7457
143 -193.4985706957 0.137E-03 0.4927188543 0.0087810100 31478.3943
144 -193.4985405154 0.136E-03 0.4924439409 0.0087778533 31536.5379
145 -193.4985286279 0.135E-03 0.4923323557 0.0087764973 31538.4560
146 -193.4985333945 0.135E-03 0.4924132892 0.0087765145 31657.0347
147 -193.4985358235 0.134E-03 0.4924356236 0.0087770126 31848.6007
148 -193.4985423500 0.133E-03 0.4924884025 0.0087777277 31946.7727
149 -193.4985235645 0.133E-03 0.4923001217 0.0087758900 32104.9617
150 -193.4985190777 0.133E-03 0.4922329726 0.0087756920 32149.4060
151 -193.4985164157 0.132E-03 0.4921914421 0.0087757006 32252.0910
152 -193.4985018506 0.132E-03 0.4920714399 0.0087739662 32460.3684
153 -193.4985049759 0.131E-03 0.4920837483 0.0087746778 32522.5261
154 -193.4985034799 0.130E-03 0.4921087280 0.0087740136 32752.5527
155 -193.4984942109 0.129E-03 0.4920451748 0.0087726423 32928.7413
156 -193.4985113402 0.130E-03 0.4921776171 0.0087748428 33040.3898
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.992748 GB ] [ VIRT MEM : 35.662140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84780.649944 s ] [ CPU TIME: 5703051.969953 s ] <<<<< ..
* Number of generators 41932451
.. >>>>> [ RES MEM : 31.992748 GB ] [ VIRT MEM : 35.662140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84780.741786 s ] [ CPU TIME: 5703052.060738 s ] <<<<< ..
* Number of selectors 41932451
* 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 0.9068357794834950
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43369893
# PT2 -0.06481241 0.00012973
# rPT2 -0.06424863 0.00012860
#
# E+PT2 -193.49851134 0.00012973
# E+rPT2 -193.49794757 0.00012860
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.143658971051289E-003
E = -193.433698933623
Variance = 0.492177617060885
PT norm = 9.367413113475276E-002
PT2 = -6.481240658517587E-002
rPT2 = -6.424863491090077E-002
E+PT2 = -193.498511340208 +/- 1.297318072095972E-004
E+rPT2 = -193.497947568534 +/- 1.286033331718191E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 31.992859 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84803.442535 s ] [ CPU TIME: 5704263.940493 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 = 156.890015661540
Ven = -762.965365248794
Vee = 219.385653161029
Vecp = 0.000000000000000E+000
T = 193.255997492601
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.993176 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85223.146210 s ] [ CPU TIME: 5734404.491038 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.993179 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85223.207223 s ] [ CPU TIME: 5734408.804977 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.993191 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85223.222728 s ] [ CPU TIME: 5734409.895028 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 31.993202 GB ] [ VIRT MEM : 35.665874 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85223.291134 s ] [ CPU TIME: 5734414.716465 s ] <<<<< ..
* Number of unique beta determinants 4545664
* Number of unique alpha determinants 4586768
.. >>>>> [ RES MEM : 46.824612 GB ] [ VIRT MEM : 56.207012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156907.197982 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886057
* Number of threads for diagonalization 72
* Memory(Gb) 124.8001186437905
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4336989341 0.005144 0.967E-03
2 -193.4415223408 0.006601 0.171E-03
3 -193.4418079976 0.006896 0.244E-04

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Date: 10/12/2020 14:14:50
===============
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 : imidazole.restart
Task server running : tcp://172.28.0.41:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004868 s ] [ CPU TIME: 0.405883 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010902 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006838 s ] [ CPU TIME: 0.533433 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009979 s ] [ CPU TIME: 0.739062 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011108 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.011757 s ] [ CPU TIME: 0.856046 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011341 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018086 s ] [ CPU TIME: 1.258824 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011372 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021385 s ] [ CPU TIME: 1.467802 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011410 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026037 s ] [ CPU TIME: 1.735690 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030214 s ] [ CPU TIME: 1.975555 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034386 s ] [ CPU TIME: 2.253372 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011623 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035427 s ] [ CPU TIME: 2.324674 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013096 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074805 s ] [ CPU TIME: 4.440977 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013226 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078550 s ] [ CPU TIME: 4.680482 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013256 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082034 s ] [ CPU TIME: 4.904113 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013268 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.084827 s ] [ CPU TIME: 5.084073 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 262.484383000000 s
wall time : 4.11896085739136 s ( x 63.7258745804732 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.087101 GB ] [ VIRT MEM : 5.138611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.175567 s ] [ CPU TIME: 265.185583 s ] <<<<< ..
Buffers : 25.31765 MB / core
21.05263 % in 3.65579390525818 s 92.8125686645508 MB
Molecular integrals provided:
Size of MO map 92.9795761108398 MB
Number of MO integrals: 4856551
cpu time : 289.419754000000 s
wall time : 4.32140994071960 s ( x 66.9734549534094 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.651768 GB ] [ VIRT MEM : 5.779602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.478618 s ] [ CPU TIME: 554.410520 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.651768 GB ] [ VIRT MEM : 5.779602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.480697 s ] [ CPU TIME: 554.556579 s ] <<<<< ..
* Number of determinants 41915805
* Dimension of the psi arrays 41915805
Read psi_coef 41915805 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.273808 GB ] [ VIRT MEM : 6.404610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.948118 s ] [ CPU TIME: 1692.191650 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.273808 GB ] [ VIRT MEM : 6.404610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.948736 s ] [ CPU TIME: 1692.192095 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.773571 GB ] [ VIRT MEM : 8.903641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.033603 s ] [ CPU TIME: 6046.443711 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.773643 GB ] [ VIRT MEM : 8.903641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.128622 s ] [ CPU TIME: 6049.604873 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.773643 GB ] [ VIRT MEM : 8.903641 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.129459 s ] [ CPU TIME: 6049.662210 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.020267 GB ] [ VIRT MEM : 10.153156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.196347 s ] [ CPU TIME: 6189.353912 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.199508 s ] [ CPU TIME: 6189.563694 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.200356 s ] [ CPU TIME: 6189.624400 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.211643 s ] [ CPU TIME: 6190.424089 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.212432 s ] [ CPU TIME: 6190.481227 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.032604 GB ] [ VIRT MEM : 10.164898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 416.223758 s ] [ CPU TIME: 6191.283494 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3177558
* Number of unique alpha determinants 3128692
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.263512 GB ] [ VIRT MEM : 19.902493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.694343 s ] [ CPU TIME: 6775.476406 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.263512 GB ] [ VIRT MEM : 19.902493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.731965 s ] [ CPU TIME: 6778.141609 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.267078 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.799513 s ] [ CPU TIME: 6782.853218 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.267078 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.800947 s ] [ CPU TIME: 6782.954602 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.267803 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.873838 s ] [ CPU TIME: 6786.992503 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.267979 GB ] [ VIRT MEM : 19.968712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 447.980827 s ] [ CPU TIME: 6794.568890 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16481.964208 s ] [ CPU TIME: 1091979.942515 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16481.998519 s ] [ CPU TIME: 1091979.943606 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16482.058004 s ] [ CPU TIME: 1091979.945213 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16482.058272 s ] [ CPU TIME: 1091979.945420 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 13.935017 GB ] [ VIRT MEM : 25.017441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16482.125757 s ] [ CPU TIME: 1091979.946652 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.277569 GB ] [ VIRT MEM : 27.360722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16484.600215 s ] [ CPU TIME: 1092020.726630 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.277569 GB ] [ VIRT MEM : 27.360722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16484.666909 s ] [ CPU TIME: 1092020.727495 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.277569 GB ] [ VIRT MEM : 27.360722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16484.702270 s ] [ CPU TIME: 1092020.728733 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.526844 GB ] [ VIRT MEM : 28.610237 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16485.686047 s ] [ CPU TIME: 1092021.674671 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16486.816284 s ] [ CPU TIME: 1092102.810306 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16486.941541 s ] [ CPU TIME: 1092111.681885 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16486.977835 s ] [ CPU TIME: 1092114.253094 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.833046 GB ] [ VIRT MEM : 28.922741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16486.978186 s ] [ CPU TIME: 1092114.278474 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41915805
* Number of threads for diagonalization 72
* Memory(Gb) 64.97600493952632
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5028784527 0.005424 0.354E-10
2 -225.5028784529 0.005424 0.123E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.445084 GB ] [ VIRT MEM : 77.050140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48361.073885 s ] [ CPU TIME: 3246406.200964 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.524654 GB ] [ VIRT MEM : 28.642406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48363.266164 s ] [ CPU TIME: 3246411.989623 s ] <<<<< ..
* Energy of state 1 -225.5028784528848
* S^2 of state 1 0.5424154144004736E-02
* Saved determinants 41915805
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 15.965397 GB ] [ VIRT MEM : 27.081406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48873.982060 s ] [ CPU TIME: 3252120.379164 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 15.965397 GB ] [ VIRT MEM : 27.081406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48874.040206 s ] [ CPU TIME: 3252120.380051 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 13.971359 GB ] [ VIRT MEM : 20.460011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48893.917345 s ] [ CPU TIME: 3252565.605052 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.971359 GB ] [ VIRT MEM : 20.460011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48893.941543 s ] [ CPU TIME: 3252567.321592 s ] <<<<< ..
* Number of generators 41895245
.. >>>>> [ RES MEM : 13.971359 GB ] [ VIRT MEM : 20.460011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48894.032711 s ] [ CPU TIME: 3252573.869409 s ] <<<<< ..
* Number of selectors 41895245
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5028784528848
.. >>>>> [ RES MEM : 25.214607 GB ] [ VIRT MEM : 31.708435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48922.509096 s ] [ CPU TIME: 3253768.116474 s ] <<<<< ..
* Number of generators 41895245
.. >>>>> [ RES MEM : 25.214607 GB ] [ VIRT MEM : 31.708435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48922.596067 s ] [ CPU TIME: 3253768.203174 s ] <<<<< ..
* Number of selectors 41895245
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42365577
* Number of fragmented tasks 9074
* Number of threads for PT2 72
* Memory (Gb) 22.30574993472546
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* 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 : 40.158226 GB ] [ VIRT MEM : 46.711609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49061.952031 s ] [ CPU TIME: 3255177.353299 s ] <<<<< ..
3 -225.5685448306 0.112E-02 0.5338370262 0.0083352222 3783.0864
4 -225.5690293760 0.835E-03 0.5389396151 0.0083758828 4470.9012
5 -225.5694652945 0.815E-03 0.5429502906 0.0084303981 5096.6685
6 -225.5694488151 0.706E-03 0.5422195892 0.0084327365 5788.7691
7 -225.5696866603 0.686E-03 0.5443937524 0.0084577307 6342.9629
8 -225.5695726325 0.602E-03 0.5444737420 0.0084343128 6958.3678
9 -225.5701934351 0.861E-03 0.5502869240 0.0085057394 7607.2001
10 -225.5704074115 0.734E-03 0.5508720115 0.0085480285 7883.0839
12 -225.5702386326 0.605E-03 0.5485802787 0.0085375804 8196.6538
13 -225.5703130177 0.560E-03 0.5490915992 0.0085490092 8453.8012
14 -225.5700983616 0.562E-03 0.5472938781 0.0085211645 8732.5200
15 -225.5699671760 0.546E-03 0.5454143622 0.0085139805 9128.0940
17 -225.5699576504 0.639E-03 0.5457440468 0.0085095482 9178.8640
18 -225.5701921156 0.647E-03 0.5479536118 0.0085370120 9418.3412
19 -225.5702263620 0.621E-03 0.5484402408 0.0085392374 9866.0702
20 -225.5701132571 0.595E-03 0.5472944195 0.0085287935 10269.4568
21 -225.5702067421 0.573E-03 0.5483460956 0.0085386135 10569.8710
23 -225.5704297111 0.554E-03 0.5503291821 0.0085639341 10678.1252
24 -225.5704510240 0.530E-03 0.5506144649 0.0085654188 10870.2391
25 -225.5703160629 0.526E-03 0.5489472218 0.0085554153 11288.6823
26 -225.5701762323 0.514E-03 0.5475286171 0.0085415919 11303.9941
27 -225.5700842948 0.503E-03 0.5467142418 0.0085298674 11446.8064
28 -225.5699839292 0.495E-03 0.5454882844 0.0085229401 11831.7709
29 -225.5699009714 0.486E-03 0.5439963396 0.0085232960 12164.3564
30 -225.5697857976 0.483E-03 0.5428247888 0.0085121671 12554.2425
31 -225.5698033540 0.449E-03 0.5432327468 0.0085099692 12617.3546
32 -225.5698537359 0.438E-03 0.5437090315 0.0085151989 12940.6066
33 -225.5697998999 0.427E-03 0.5430122386 0.0085121425 13081.2100
34 -225.5697930109 0.412E-03 0.5429385058 0.0085115762 13552.9737
36 -225.5695792186 0.411E-03 0.5409822885 0.0084873875 13613.6786
37 -225.5694816830 0.412E-03 0.5399190818 0.0084784983 13741.5280
38 -225.5694404799 0.396E-03 0.5396781795 0.0084716642 13926.1381
39 -225.5694879433 0.388E-03 0.5400034845 0.0084777763 14106.6060
41 -225.5696300259 0.382E-03 0.5415504491 0.0084897093 14345.6610
42 -225.5696458412 0.373E-03 0.5417880900 0.0084904960 14595.0791
43 -225.5696178088 0.365E-03 0.5415993991 0.0084858006 14864.5049
44 -225.5697229701 0.366E-03 0.5428303193 0.0084943271 15282.1120
45 -225.5696801869 0.361E-03 0.5424387410 0.0084893219 15285.5600
46 -225.5696395098 0.357E-03 0.5420661259 0.0084846869 15336.1002
48 -225.5696812649 0.348E-03 0.5425960967 0.0084875454 15694.9256
50 -225.5697422854 0.337E-03 0.5431076234 0.0084948546 15741.6599
51 -225.5697324500 0.331E-03 0.5430149375 0.0084932656 15832.8938
52 -225.5697567042 0.320E-03 0.5432924430 0.0084949142 15983.1063
53 -225.5697436890 0.314E-03 0.5431875546 0.0084931288 16200.3605
55 -225.5697238972 0.303E-03 0.5429332924 0.0084917505 16299.5467
56 -225.5696785169 0.301E-03 0.5424621686 0.0084872660 16334.7245
58 -225.5696307916 0.288E-03 0.5420853904 0.0084809631 16506.0842
59 -225.5696159464 0.283E-03 0.5419510686 0.0084792250 16532.3401
60 -225.5696770585 0.285E-03 0.5425959884 0.0084854171 16611.1539
61 -225.5696075011 0.278E-03 0.5421510048 0.0084750196 16638.9600
62 -225.5695857065 0.275E-03 0.5419041103 0.0084733255 16718.3850
63 -225.5696425026 0.276E-03 0.5425304661 0.0084786740 16893.1140
65 -225.5696532347 0.268E-03 0.5426944780 0.0084787815 16975.2600
67 -225.5696693681 0.262E-03 0.5427200469 0.0084820290 17013.6161
68 -225.5696398121 0.260E-03 0.5423530926 0.0084802258 17071.0683
69 -225.5696421855 0.256E-03 0.5423990986 0.0084803596 17199.6720
70 -225.5696965086 0.259E-03 0.5429311834 0.0084862448 17274.9192
71 -225.5696817541 0.255E-03 0.5427408028 0.0084852082 17344.2621
73 -225.5696615738 0.249E-03 0.5424446425 0.0084840711 17427.8061
74 -225.5696818479 0.248E-03 0.5427467144 0.0084849931 17532.2953
75 -225.5696620491 0.245E-03 0.5425612376 0.0084827910 17605.7663
76 -225.5696747591 0.242E-03 0.5427040409 0.0084842620 17678.3631
77 -225.5696633374 0.239E-03 0.5425328920 0.0084837771 17820.4142
78 -225.5696512053 0.236E-03 0.5424118107 0.0084825750 17918.1809
80 -225.5696720553 0.232E-03 0.5425473039 0.0084857263 18064.3800
81 -225.5696725212 0.229E-03 0.5425614187 0.0084857094 18101.1029
82 -225.5696805604 0.226E-03 0.5426538681 0.0084865884 18329.4639
84 -225.5696587156 0.227E-03 0.5423232407 0.0084856791 18366.8798
85 -225.5696460408 0.225E-03 0.5422186430 0.0084844016 18408.0058
86 -225.5696190806 0.224E-03 0.5419273007 0.0084818878 18567.1620
87 -225.5696488857 0.223E-03 0.5422271088 0.0084848797 18591.6224
89 -225.5696056361 0.216E-03 0.5417199561 0.0084812736 18668.8772
90 -225.5696111582 0.213E-03 0.5417969680 0.0084814747 18723.7200
91 -225.5696200712 0.211E-03 0.5419779730 0.0084813431 18868.7953
92 -225.5696013595 0.210E-03 0.5417751610 0.0084796018 18938.5890
93 -225.5696148506 0.205E-03 0.5420175265 0.0084791489 18997.3508
94 -225.5696059450 0.203E-03 0.5418602025 0.0084790898 19002.0580
95 -225.5696050631 0.201E-03 0.5418493083 0.0084789836 19034.4420
96 -225.5696038419 0.199E-03 0.5418226034 0.0084790864 19170.1870
97 -225.5695911884 0.197E-03 0.5416384958 0.0084785449 19255.0051
98 -225.5695988791 0.196E-03 0.5417205958 0.0084793758 19318.0456
100 -225.5695505872 0.195E-03 0.5412407246 0.0084744357 19377.4420
101 -225.5695532476 0.193E-03 0.5412462258 0.0084749622 19434.1321
103 -225.5695338899 0.190E-03 0.5410236908 0.0084734238 19540.3009
104 -225.5695117049 0.189E-03 0.5408022219 0.0084711899 19689.1369
105 -225.5695028645 0.188E-03 0.5406638083 0.0084707822 19818.5133
107 -225.5695024986 0.191E-03 0.5405818177 0.0084719244 19857.8044
109 -225.5694722192 0.189E-03 0.5402551745 0.0084691091 19934.0182
110 -225.5694600494 0.187E-03 0.5401513311 0.0084675932 19970.6925
111 -225.5694528774 0.186E-03 0.5400693146 0.0084669994 20127.8900
113 -225.5694836344 0.184E-03 0.5404227917 0.0084695073 20194.1176
114 -225.5694791741 0.183E-03 0.5403906609 0.0084688462 20284.2090
115 -225.5694987349 0.182E-03 0.5406191787 0.0084704798 20327.3721
116 -225.5694688762 0.184E-03 0.5402364116 0.0084686034 20347.6155
117 -225.5694480176 0.183E-03 0.5399925785 0.0084669768 20387.9879
118 -225.5694577585 0.182E-03 0.5400865349 0.0084678952 20444.9196
120 -225.5694425156 0.179E-03 0.5399342588 0.0084664508 20555.6455
121 -225.5694364813 0.178E-03 0.5398634547 0.0084659455 20561.6843
122 -225.5694199191 0.177E-03 0.5396926441 0.0084643144 20674.5384
123 -225.5694154642 0.176E-03 0.5396269585 0.0084641242 20799.8141
124 -225.5694208470 0.174E-03 0.5397681252 0.0084632756 20895.3719
125 -225.5694300166 0.173E-03 0.5398469766 0.0084642432 21032.5929
126 -225.5694512676 0.173E-03 0.5400433430 0.0084667378 21118.3795
127 -225.5694586606 0.171E-03 0.5401348648 0.0084672608 21129.7990
128 -225.5694559376 0.170E-03 0.5401070475 0.0084669678 21230.9190
129 -225.5694649060 0.169E-03 0.5401942728 0.0084679472 21281.1877
131 -225.5694668427 0.165E-03 0.5401689552 0.0084687173 21428.4410
134 -225.5694888713 0.162E-03 0.5404580152 0.0084704349 21501.6301
135 -225.5694791283 0.161E-03 0.5403787004 0.0084691550 21557.7629
136 -225.5694721830 0.160E-03 0.5402827954 0.0084687608 21640.4519
137 -225.5694555684 0.160E-03 0.5401203956 0.0084669120 21748.4688
138 -225.5694618606 0.159E-03 0.5401661637 0.0084678605 21845.0061
139 -225.5694598553 0.157E-03 0.5401507694 0.0084675391 21857.3306
141 -225.5694520627 0.157E-03 0.5400672961 0.0084667500 21932.1189
142 -225.5694684149 0.157E-03 0.5402675838 0.0084680035 22024.6061
143 -225.5694558815 0.156E-03 0.5401839724 0.0084663795 22133.9010
144 -225.5694385304 0.156E-03 0.5399646249 0.0084652002 22152.6731
145 -225.5694355582 0.155E-03 0.5399210913 0.0084650432 22228.6735
146 -225.5694458072 0.154E-03 0.5400067214 0.0084663266 22242.0902
147 -225.5694310477 0.154E-03 0.5398484883 0.0084649724 22381.8590
148 -225.5694013097 0.154E-03 0.5395719546 0.0084618631 22388.8490
149 -225.5694004856 0.153E-03 0.5395739255 0.0084617114 22472.2620
150 -225.5693961447 0.152E-03 0.5395303827 0.0084612920 22494.7122
151 -225.5694098940 0.151E-03 0.5396657048 0.0084627336 22561.6100
152 -225.5694065599 0.150E-03 0.5396436575 0.0084621724 22696.2439
153 -225.5693938232 0.150E-03 0.5395175643 0.0084608682 22783.4124
154 -225.5693979801 0.149E-03 0.5395819946 0.0084610473 22847.8340
155 -225.5693945108 0.148E-03 0.5395780085 0.0084604312 22981.6680
156 -225.5694106530 0.148E-03 0.5397508422 0.0084617594 22998.0619
157 -225.5693989110 0.147E-03 0.5396277918 0.0084605860 23113.4840
158 -225.5693871687 0.147E-03 0.5394930807 0.0084595615 23124.1888
159 -225.5693910299 0.146E-03 0.5395284535 0.0084599424 23248.4801
160 -225.5693874788 0.145E-03 0.5395013222 0.0084595257 23253.1374
161 -225.5693793772 0.144E-03 0.5394069172 0.0084588264 23293.0229
162 -225.5693745645 0.143E-03 0.5393731241 0.0084582273 23322.4830
163 -225.5694020276 0.141E-03 0.5396457556 0.0084608222 23446.1443
165 -225.5694197475 0.141E-03 0.5398298727 0.0084626068 23598.6769
167 -225.5694106706 0.139E-03 0.5397571772 0.0084615084 23604.5149
168 -225.5694186944 0.139E-03 0.5398429560 0.0084622909 23618.8694
169 -225.5694253377 0.138E-03 0.5399072424 0.0084630147 23726.2088
170 -225.5694137323 0.138E-03 0.5397795769 0.0084619935 23824.2610
171 -225.5694000777 0.138E-03 0.5396095352 0.0084611351 23899.2328
172 -225.5694100658 0.138E-03 0.5397171473 0.0084620482 23977.1559
173 -225.5694036814 0.137E-03 0.5396445860 0.0084615072 24021.4586
174 -225.5693971837 0.136E-03 0.5395980970 0.0084607288 24103.4659
175 -225.5693944003 0.136E-03 0.5395946299 0.0084602069 24163.0430
176 -225.5693970369 0.135E-03 0.5396092435 0.0084605783 24200.6410
177 -225.5693831682 0.135E-03 0.5394574601 0.0084592692 24273.6350
179 -225.5694113534 0.137E-03 0.5397492056 0.0084620821 24279.1119
180 -225.5694155501 0.136E-03 0.5397896966 0.0084625228 24310.5999
181 -225.5694092538 0.135E-03 0.5397303653 0.0084618382 24444.7509
182 -225.5694047874 0.134E-03 0.5396315937 0.0084623181 24523.0789
184 -225.5693870718 0.133E-03 0.5394534603 0.0084605690 24533.8459
185 -225.5693979684 0.133E-03 0.5395533279 0.0084617864 24537.9480
186 -225.5694199389 0.134E-03 0.5397980125 0.0084637416 24650.9105
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.439388 GB ] [ VIRT MEM : 35.585968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73730.883355 s ] [ CPU TIME: 4970565.047795 s ] <<<<< ..
* Number of generators 41895245
.. >>>>> [ RES MEM : 31.439388 GB ] [ VIRT MEM : 35.585968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73730.974551 s ] [ CPU TIME: 4970565.138134 s ] <<<<< ..
* Number of selectors 41895245
* 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 0.9100475240767857
Summary at N_det = 41915805
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.50287845
# PT2 -0.06653874 0.00013327
# rPT2 -0.06598033 0.00013215
#
# E+PT2 -225.56941719 0.00013327
# E+rPT2 -225.56885878 0.00013215
# ============ =============================
N_det = 41915805
N_states = 1
* State 1
< S^2 > = 5.424154144004736E-003
E = -225.502878452885
Variance = 0.539792390429453
PT norm = 9.199612171591501E-002
PT2 = -6.653873723743259E-002
rPT2 = -6.598032683396060E-002
E+PT2 = -225.569417190122 +/- 1.332670503989402E-004
E+rPT2 = -225.568858779719 +/- 1.321486386214933E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 31.442501 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73752.742312 s ] [ CPU TIME: 4971713.110995 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 = 163.504349721064
Ven = -853.041384601293
Vee = 238.778765038856
Vecp = 0.000000000000000E+000
T = 225.255391388488
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.442814 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74161.141032 s ] [ CPU TIME: 5001041.902113 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.442825 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74161.165972 s ] [ CPU TIME: 5001043.661221 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.442837 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74161.174797 s ] [ CPU TIME: 5001044.278621 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 31.442848 GB ] [ VIRT MEM : 35.589703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74161.244685 s ] [ CPU TIME: 5001049.204922 s ] <<<<< ..
* Number of unique beta determinants 4653206
* Number of unique alpha determinants 4698915
.. >>>>> [ RES MEM : 45.662731 GB ] [ VIRT MEM : 55.620487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144890.806095 s ] [ CPU TIME: 9784202.287191 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83647002
* Number of threads for diagonalization 72
* Memory(Gb) 124.8143827468157
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5027280504 0.005480 0.890E-03
2 -225.5102977384 0.006803 0.146E-03
3 -225.5105861283 0.007085 0.220E-04

11819
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@ -4770,3 +4770,4 @@ Iter Energy S^2 Residual
4 -263.4492127027 0.007236 0.136E-05
5 -263.4492200892 0.007245 0.259E-06
6 -263.4492218088 0.007246 0.754E-07
7 -263.4492222994 0.007248 0.205E-07

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@ -0,0 +1,650 @@
Date: 11/12/2020 13:00:20
===============
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 : pyrazine.restart
Task server running : tcp://172.28.0.147:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104467 s ] [ CPU TIME: 8.793197 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109987 s ] [ CPU TIME: 9.172866 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113189 s ] [ CPU TIME: 9.385068 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115147 s ] [ CPU TIME: 9.518761 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011379 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139255 s ] [ CPU TIME: 11.141018 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011417 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142408 s ] [ CPU TIME: 11.350099 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011448 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147610 s ] [ CPU TIME: 11.665164 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011501 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.152285 s ] [ CPU TIME: 11.943781 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.156709 s ] [ CPU TIME: 12.239083 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011669 GB ] [ VIRT MEM : 4.861897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157865 s ] [ CPU TIME: 12.318284 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013145 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.266906 s ] [ CPU TIME: 18.609397 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013279 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.270489 s ] [ CPU TIME: 18.841768 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013306 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.274019 s ] [ CPU TIME: 19.069796 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.006584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.276868 s ] [ CPU TIME: 19.253754 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 367.789823000000 s
wall time : 5.88045382499695 s ( x 62.5444623740738 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.129051 GB ] [ VIRT MEM : 5.191460 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.066620 s ] [ CPU TIME: 380.614968 s ] <<<<< ..
Buffers : 39.22267 MB / core
14.54545 % in 5.83958506584167 s 238.747535705566 MB
Molecular integrals provided:
Size of MO map 238.747535705566 MB
Number of MO integrals: 14908530
cpu time : 504.836069000000 s
wall time : 8.65804696083069 s ( x 58.3083080149480 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.618618 GB ] [ VIRT MEM : 5.719788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.699493 s ] [ CPU TIME: 885.144141 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.618618 GB ] [ VIRT MEM : 5.719788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.736252 s ] [ CPU TIME: 887.676210 s ] <<<<< ..
* Number of determinants 41943040
* Dimension of the psi arrays 41943040
Read psi_coef 41943040 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.240459 GB ] [ VIRT MEM : 6.345772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.625895 s ] [ CPU TIME: 2167.207076 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.240459 GB ] [ VIRT MEM : 6.345772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102.626535 s ] [ CPU TIME: 2167.207546 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.740788 GB ] [ VIRT MEM : 8.846756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.805537 s ] [ CPU TIME: 7140.394019 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.740860 GB ] [ VIRT MEM : 8.846756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.850130 s ] [ CPU TIME: 7141.858132 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.740860 GB ] [ VIRT MEM : 8.846756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.851143 s ] [ CPU TIME: 7141.925722 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.993160 GB ] [ VIRT MEM : 10.129601 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.823543 s ] [ CPU TIME: 7275.686956 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.827846 s ] [ CPU TIME: 7275.976071 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.828615 s ] [ CPU TIME: 7276.031359 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.845718 s ] [ CPU TIME: 7277.243072 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.846441 s ] [ CPU TIME: 7277.294853 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.023121 GB ] [ VIRT MEM : 10.164772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.860655 s ] [ CPU TIME: 7278.300804 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3356865
* Number of unique alpha determinants 3358355
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.264259 GB ] [ VIRT MEM : 19.927128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.188239 s ] [ CPU TIME: 7852.062903 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.264259 GB ] [ VIRT MEM : 19.927128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.213053 s ] [ CPU TIME: 7853.821374 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.267582 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.269169 s ] [ CPU TIME: 7857.697729 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.267582 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.269997 s ] [ CPU TIME: 7857.755804 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.267994 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.302147 s ] [ CPU TIME: 7858.773219 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.267994 GB ] [ VIRT MEM : 19.993347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 485.314768 s ] [ CPU TIME: 7859.642841 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.554106 s ] [ CPU TIME: 1145600.523606 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.591272 s ] [ CPU TIME: 1145600.524518 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.640093 s ] [ CPU TIME: 1145600.525457 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.640362 s ] [ CPU TIME: 1145600.525667 s ] <<<<< ..
* Nuclear repulsion energy 209.0820442689538
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.228619 GB ] [ VIRT MEM : 25.399555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17372.780159 s ] [ CPU TIME: 1145600.526992 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.572693 GB ] [ VIRT MEM : 27.745766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17377.788659 s ] [ CPU TIME: 1145642.326893 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.572693 GB ] [ VIRT MEM : 27.745766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17377.832383 s ] [ CPU TIME: 1145642.327915 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.572693 GB ] [ VIRT MEM : 27.745766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17377.861559 s ] [ CPU TIME: 1145642.329240 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.822723 GB ] [ VIRT MEM : 28.996258 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17378.842274 s ] [ CPU TIME: 1145643.269562 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17380.123764 s ] [ CPU TIME: 1145735.106000 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17380.197264 s ] [ CPU TIME: 1145740.312219 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17380.216849 s ] [ CPU TIME: 1145741.699958 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.129177 GB ] [ VIRT MEM : 29.309250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17380.217220 s ] [ CPU TIME: 1145741.726564 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 65.54622648656368
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4391144258 0.005038 0.976E-10
2 -263.4391144262 0.005038 0.335E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.758106 GB ] [ VIRT MEM : 77.436470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51007.312990 s ] [ CPU TIME: 3409541.498201 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.820679 GB ] [ VIRT MEM : 28.996510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51009.545212 s ] [ CPU TIME: 3409548.748249 s ] <<<<< ..
* Energy of state 1 -263.4391144262343
* S^2 of state 1 0.5038144902238077E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.259647 GB ] [ VIRT MEM : 27.433922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51547.486833 s ] [ CPU TIME: 3415668.514536 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.259895 GB ] [ VIRT MEM : 27.433922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51547.524954 s ] [ CPU TIME: 3415668.515293 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.371967 GB ] [ VIRT MEM : 20.485672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51567.301159 s ] [ CPU TIME: 3416103.615503 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.371967 GB ] [ VIRT MEM : 20.485672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51567.325346 s ] [ CPU TIME: 3416105.307513 s ] <<<<< ..
* Number of generators 41931916
.. >>>>> [ RES MEM : 14.371967 GB ] [ VIRT MEM : 20.485672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51567.419136 s ] [ CPU TIME: 3416112.035377 s ] <<<<< ..
* Number of selectors 41931916
* Number of comb teeth 100
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -263.4391144262343
.. >>>>> [ RES MEM : 25.623505 GB ] [ VIRT MEM : 31.742886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51597.745931 s ] [ CPU TIME: 3417413.344914 s ] <<<<< ..
* Number of generators 41931916
.. >>>>> [ RES MEM : 25.623505 GB ] [ VIRT MEM : 31.742886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51597.836713 s ] [ CPU TIME: 3417413.435414 s ] <<<<< ..
* Number of selectors 41931916
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 43109209
* Number of fragmented tasks 22553
* Number of threads for PT2 72
* Memory (Gb) 36.89316623404622
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 47.861309 GB ] [ VIRT MEM : 54.011700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51739.213385 s ] [ CPU TIME: 3418977.789693 s ] <<<<< ..
3 -263.5290773781 0.885E-03 0.7212125493 0.0114790439 5195.0701
4 -263.5300413100 0.114E-02 0.7329748111 0.0115394124 6390.1780
5 -263.5294001207 0.106E-02 0.7281263304 0.0114494214 7479.5544
6 -263.5301638316 0.121E-02 0.7378923665 0.0115053730 8561.1521
7 -263.5307499731 0.121E-02 0.7445121478 0.0115541491 9491.1071
8 -263.5305210119 0.107E-02 0.7413390489 0.0115427969 10585.7947
9 -263.5304982072 0.882E-03 0.7412920155 0.0115381001 11588.0109
10 -263.5309825136 0.995E-03 0.7479776710 0.0115673894 11805.9273
11 -263.5307003400 0.943E-03 0.7451432478 0.0115381042 12224.2731
12 -263.5305940693 0.865E-03 0.7430792131 0.0115414328 13117.9574
13 -263.5309193331 0.881E-03 0.7456519706 0.0115867200 13599.4521
14 -263.5308310977 0.819E-03 0.7445048857 0.0115813500 14373.2965
15 -263.5309120396 0.766E-03 0.7457235820 0.0115864618 15205.7956
16 -263.5307594256 0.732E-03 0.7442932882 0.0115674391 15452.5876
18 -263.5309127950 0.658E-03 0.7454392036 0.0115871024 16236.6730
19 -263.5308273262 0.628E-03 0.7450530353 0.0115727619 17021.9102
20 -263.5309081101 0.609E-03 0.7454483161 0.0115863087 17938.7060
21 -263.5310006829 0.587E-03 0.7466905678 0.0115909076 18335.4529
22 -263.5310833019 0.565E-03 0.7471353435 0.0116048272 18526.5742
23 -263.5310288300 0.543E-03 0.7465790309 0.0115990120 18957.6103
24 -263.5312769279 0.577E-03 0.7485933669 0.0116303120 19455.2645
25 -263.5311234241 0.574E-03 0.7474251572 0.0116095307 19724.0620
26 -263.5310157505 0.562E-03 0.7470729084 0.0115880270 19976.2874
27 -263.5309518282 0.545E-03 0.7464651562 0.0115801024 20806.3590
28 -263.5311142175 0.550E-03 0.7476732716 0.0116016697 21653.7451
29 -263.5311265627 0.530E-03 0.7478248581 0.0116020923 22452.5160
30 -263.5312385613 0.525E-03 0.7486912304 0.0116168425 23201.6872
31 -263.5311258603 0.522E-03 0.7472531647 0.0116102292 23400.1654
32 -263.5311480077 0.506E-03 0.7474222127 0.0116132410 24129.7455
33 -263.5312037999 0.494E-03 0.7476956490 0.0116221153 24426.4956
34 -263.5313239445 0.513E-03 0.7485863883 0.0116391109 25214.2868
35 -263.5313670778 0.500E-03 0.7487917071 0.0116459436 25651.6175
36 -263.5313951622 0.486E-03 0.7488526646 0.0116515391 26037.5989
37 -263.5313573060 0.474E-03 0.7484030123 0.0116492109 26372.4710
38 -263.5313010523 0.465E-03 0.7478047310 0.0116436370 26512.8365
39 -263.5314504109 0.444E-03 0.7492281784 0.0116599322 26837.5192
40 -263.5315312925 0.440E-03 0.7497553253 0.0116716134 27123.9168
41 -263.5315048120 0.430E-03 0.7494191242 0.0116701100 27772.4901
42 -263.5314936699 0.420E-03 0.7493571456 0.0116683117 28371.9182
43 -263.5314228128 0.394E-03 0.7489880876 0.0116551861 28983.7101
44 -263.5314530107 0.386E-03 0.7490714481 0.0116615744 29472.5011
46 -263.5313848342 0.383E-03 0.7483117565 0.0116556230 29790.1991
47 -263.5313021476 0.384E-03 0.7475786907 0.0116458334 30231.2841
48 -263.5314950198 0.423E-03 0.7490161739 0.0116720027 30461.3980
49 -263.5314893359 0.401E-03 0.7488684038 0.0116722231 30766.6533
50 -263.5316249125 0.416E-03 0.7501599717 0.0116874412 31219.7101
51 -263.5317586808 0.429E-03 0.7517033364 0.0116985562 31485.3521
52 -263.5317212850 0.440E-03 0.7517252470 0.0116905015 31829.2838
53 -263.5316914824 0.432E-03 0.7514006845 0.0116877161 31986.5928
54 -263.5317205089 0.425E-03 0.7516231008 0.0116913071 32319.4251
55 -263.5316882969 0.419E-03 0.7511802516 0.0116894608 32612.1826
56 -263.5316565937 0.412E-03 0.7508833202 0.0116859243 33073.7646
57 -263.5317245947 0.408E-03 0.7513978964 0.0116948980 33117.8081
58 -263.5316716302 0.404E-03 0.7506931388 0.0116919569 33147.6281
59 -263.5316607994 0.397E-03 0.7507202344 0.0116894532 33522.7884
61 -263.5317083465 0.387E-03 0.7510396047 0.0116965067 33911.5030
62 -263.5317375167 0.382E-03 0.7511517198 0.0117017263 34148.0211
63 -263.5317923079 0.369E-03 0.7515965686 0.0117082627 34512.9272
64 -263.5318596295 0.370E-03 0.7523154691 0.0117149171 34833.7024
65 -263.5318074747 0.368E-03 0.7517671781 0.0117100756 34852.3212
67 -263.5318044173 0.357E-03 0.7516577144 0.0117105994 35068.4340
68 -263.5318091539 0.352E-03 0.7518240600 0.0117098190 35290.6754
69 -263.5317961964 0.347E-03 0.7517024467 0.0117081470 35574.5401
70 -263.5317949340 0.342E-03 0.7516059012 0.0117088253 35993.9921
71 -263.5317674142 0.338E-03 0.7514357174 0.0117044285 35996.3794
72 -263.5318392961 0.331E-03 0.7519415086 0.0117149311 36424.8993
74 -263.5318998696 0.325E-03 0.7524823975 0.0117221855 36724.2638
75 -263.5319158172 0.321E-03 0.7525364974 0.0117251572 36950.7647
76 -263.5319155273 0.317E-03 0.7524999264 0.0117259173 37073.4400
77 -263.5318551252 0.318E-03 0.7519341899 0.0117192096 37504.4980
78 -263.5318881188 0.316E-03 0.7523686824 0.0117213200 37760.3404
79 -263.5319174651 0.313E-03 0.7525976715 0.0117251910 38159.5884
80 -263.5319155068 0.302E-03 0.7524507062 0.0117267148 38187.6186
81 -263.5319302328 0.298E-03 0.7525739295 0.0117285973 38647.0166
82 -263.5319382563 0.295E-03 0.7526928377 0.0117288267 38660.8061
83 -263.5319167643 0.292E-03 0.7523926287 0.0117277962 38963.0961
84 -263.5319138024 0.288E-03 0.7523815307 0.0117269584 39072.8432
85 -263.5319306895 0.285E-03 0.7524941478 0.0117296100 39243.8091
86 -263.5319369553 0.282E-03 0.7525169860 0.0117309356 39614.6408
87 -263.5319198679 0.279E-03 0.7523892505 0.0117285630 39814.4912
88 -263.5319127443 0.264E-03 0.7523104236 0.0117285478 40310.4121
90 -263.5319062191 0.258E-03 0.7521818370 0.0117287474 40530.9431
91 -263.5318698855 0.258E-03 0.7518899011 0.0117240226 40635.7847
92 -263.5318543944 0.256E-03 0.7517448904 0.0117220858 40803.9562
93 -263.5318684028 0.253E-03 0.7518832819 0.0117233445 41061.6018
94 -263.5318776576 0.251E-03 0.7520128245 0.0117239450 41403.9871
95 -263.5319124546 0.251E-03 0.7523415436 0.0117277057 41513.0940
96 -263.5318994943 0.248E-03 0.7522173617 0.0117262543 41593.5862
97 -263.5318518305 0.234E-03 0.7517985618 0.0117207281 41892.8212
98 -263.5318710680 0.233E-03 0.7520894946 0.0117215346 42026.3431
99 -263.5318818782 0.231E-03 0.7521436095 0.0117231706 42149.6623
100 -263.5318460108 0.231E-03 0.7518332061 0.0117186654 42294.8010
101 -263.5319103272 0.238E-03 0.7525449127 0.0117246264 42704.0570
103 -263.5319008656 0.234E-03 0.7525226413 0.0117230878 42767.2261
104 -263.5318880822 0.232E-03 0.7523875347 0.0117217416 43073.5501
105 -263.5318632521 0.231E-03 0.7520894480 0.0117198652 43375.1871
106 -263.5318342878 0.231E-03 0.7518108433 0.0117165605 43613.2334
108 -263.5318487327 0.229E-03 0.7520720406 0.0117165371 44042.3080
111 -263.5318035431 0.225E-03 0.7515511130 0.0117131644 44227.8351
112 -263.5318041725 0.223E-03 0.7515925038 0.0117126302 44676.8611
114 -263.5318267323 0.221E-03 0.7518560436 0.0117145924 44890.5690
115 -263.5318276816 0.219E-03 0.7518625566 0.0117150978 45071.5261
116 -263.5318186794 0.217E-03 0.7516895881 0.0117153083 45323.8209
117 -263.5318652936 0.220E-03 0.7521896245 0.0117195883 45494.7033
120 -263.5319024298 0.215E-03 0.7524805998 0.0117242402 45728.0903
121 -263.5319272492 0.215E-03 0.7526784564 0.0117274687 45769.7583
122 -263.5319057630 0.214E-03 0.7524405739 0.0117255369 45941.0920
123 -263.5319158269 0.213E-03 0.7525176331 0.0117266942 46210.3581
124 -263.5319059612 0.211E-03 0.7524770489 0.0117249813 46506.0044
125 -263.5319096938 0.210E-03 0.7525453612 0.0117249052 46636.1000
126 -263.5319331073 0.209E-03 0.7527721283 0.0117274882 46932.5575
127 -263.5319371576 0.208E-03 0.7527909008 0.0117279871 46968.6602
128 -263.5319086221 0.208E-03 0.7525084257 0.0117250495 47217.1721
129 -263.5318808510 0.197E-03 0.7524114268 0.0117200929 47255.8151
131 -263.5318876433 0.196E-03 0.7524857744 0.0117208430 47483.4571
132 -263.5319119504 0.196E-03 0.7526927878 0.0117237726 47586.3094
133 -263.5318951388 0.195E-03 0.7525946976 0.0117211972 47622.0563
134 -263.5318819344 0.194E-03 0.7524987553 0.0117195223 47864.3987
135 -263.5318552605 0.194E-03 0.7522572557 0.0117163591 48021.0370
136 -263.5318835515 0.195E-03 0.7525239445 0.0117193516 48159.5760
137 -263.5318627482 0.195E-03 0.7523604332 0.0117165779 48364.4341
138 -263.5318683053 0.193E-03 0.7524084743 0.0117171963 48620.8004
139 -263.5318796686 0.192E-03 0.7524779913 0.0117189332 48664.4061
140 -263.5318755322 0.191E-03 0.7524353225 0.0117184108 48665.5721
141 -263.5318904445 0.190E-03 0.7525332754 0.0117204431 48857.3980
142 -263.5318630152 0.195E-03 0.7521065277 0.0117196635 49017.4049
143 -263.5318620045 0.194E-03 0.7521309765 0.0117192278 49301.2979
144 -263.5318600033 0.193E-03 0.7521242099 0.0117189343 49402.6600
145 -263.5318624182 0.191E-03 0.7521312525 0.0117193451 49442.2354
146 -263.5318423270 0.191E-03 0.7519593617 0.0117169541 49683.7775
147 -263.5318303214 0.190E-03 0.7518229096 0.0117159625 49892.7744
148 -263.5318335379 0.189E-03 0.7518456019 0.0117163799 49987.8029
149 -263.5318403625 0.188E-03 0.7518867442 0.0117175261 50274.3391
150 -263.5318105507 0.189E-03 0.7516276117 0.0117140428 50284.3633
151 -263.5317799105 0.183E-03 0.7513602827 0.0117102984 50436.4875
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.946316 GB ] [ VIRT MEM : 33.416927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102300.962414 s ] [ CPU TIME: 6898570.210565 s ] <<<<< ..
* Number of generators 41931916
.. >>>>> [ RES MEM : 29.946316 GB ] [ VIRT MEM : 33.416927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102301.049877 s ] [ CPU TIME: 6898570.297173 s ] <<<<< ..
* Number of selectors 41931916
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8893399733573111
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.43911443
# PT2 -0.09266548 0.00018291
# rPT2 -0.09159290 0.00018079
#
# E+PT2 -263.53177991 0.00018291
# E+rPT2 -263.53070733 0.00018079
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.038144902238077E-003
E = -263.439114426234
Variance = 0.751360282691134
PT norm = 0.108214132020958
PT2 = -9.266548428257484E-002
rPT2 = -9.159290404768872E-002
E+PT2 = -263.531779910517 +/- 1.829094690569282E-004
E+rPT2 = -263.530707330282 +/- 1.807923368495819E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 29.878723 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102324.877664 s ] [ CPU TIME: 6899817.411320 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 = 209.082044268954
Ven = -1032.08738672081
Vee = 296.443535607656
Vecp = 0.000000000000000E+000
T = 263.122692417965
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.878189 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102728.564950 s ] [ CPU TIME: 6928808.003363 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.878262 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102728.610917 s ] [ CPU TIME: 6928811.252967 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 29.878277 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102728.649268 s ] [ CPU TIME: 6928813.962013 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 29.878292 GB ] [ VIRT MEM : 33.352783 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102728.743276 s ] [ CPU TIME: 6928820.589170 s ] <<<<< ..
* Number of unique beta determinants 5014368
* Number of unique alpha determinants 5018711
.. >>>>> [ RES MEM : 46.700649 GB ] [ VIRT MEM : 57.050465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168373.129946 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 126.0761758089066
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4391144263 0.005038 0.107E-02
2 -263.4484497520 0.006792 0.177E-03

1207
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@ -4767,3 +4767,8 @@ Davidson Diagonalization
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4257501453 0.007024 0.108E-02
2 -263.4350247249 0.008720 0.171E-03
3 -263.4353652753 0.009052 0.261E-04
4 -263.4354174839 0.009187 0.152E-05
5 -263.4354248052 0.009207 0.239E-06
6 -263.4354261916 0.009207 0.611E-07

8628
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@ -4796,3 +4796,9 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4464661030 0.006267 0.105E-02
2 -247.4554415531 0.008033 0.169E-03
3 -247.4557677266 0.008365 0.252E-04
4 -247.4558177602 0.008498 0.154E-05
5 -247.4558253583 0.008518 0.264E-06
6 -247.4558271014 0.008520 0.779E-07

9614
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@ -4707,3 +4707,9 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4596787373 0.006261 0.103E-02
2 -263.4686809103 0.007985 0.165E-03
3 -263.4690057340 0.008298 0.262E-04
4 -263.4690582300 0.008428 0.152E-05
5 -263.4690662297 0.008448 0.276E-06
6 -263.4690681129 0.008451 0.831E-07

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@ -4762,3 +4762,9 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4797764672 0.005622 0.895E-03
2 -209.4872450198 0.006904 0.148E-03
3 -209.4875249732 0.007189 0.227E-04
4 -209.4875645383 0.007294 0.132E-05
5 -209.4875700781 0.007310 0.185E-06
6 -209.4875711142 0.007309 0.466E-07

9183
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