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Ec/output/tetrazine.nofci2.out

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Master : irene5351
Slaves : irene5353,irene5360,irene5367,irene5357,irene5355,irene5358,irene5354,irene5356,irene5359
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform tetrazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 27/05/2021 23:37:13
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : tetrazine
Task server running : tcp://10.131.9.130:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012867 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000279 s ] [ CPU TIME: 0.030387 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016300 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.075365 s ] [ CPU TIME: 3.918147 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111395 s ] [ CPU TIME: 8.494753 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120494 s ] [ CPU TIME: 9.653244 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016495 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200580 s ] [ CPU TIME: 19.824365 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.215575 s ] [ CPU TIME: 21.722614 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216359 s ] [ CPU TIME: 21.821101 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016697 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.217070 s ] [ CPU TIME: 21.913361 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016815 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221351 s ] [ CPU TIME: 22.412691 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.225700 s ] [ CPU TIME: 22.945697 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.230935 s ] [ CPU TIME: 23.561884 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016884 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.235224 s ] [ CPU TIME: 24.107522 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017063 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.298557 s ] [ CPU TIME: 32.141959 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.385421 s ] [ CPU TIME: 38.500230 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019539 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.388120 s ] [ CPU TIME: 38.849521 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019783 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.392977 s ] [ CPU TIME: 39.467233 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.396490 s ] [ CPU TIME: 39.914204 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019798 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.399502 s ] [ CPU TIME: 40.297140 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 0.000000 1.194211 0.661330
N 7.000000 0.000000 -1.194211 0.661330
N 7.000000 0.000000 1.194211 -0.661330
N 7.000000 0.000000 -1.194211 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0776 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 73.1072196960449 MB
Number of AO integrals : 6529765
cpu time : 287.732627000000 s
wall time : 2.56988501548767 s ( x 111.963229975641 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.122314 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.816904 s ] [ CPU TIME: 307.599544 s ] <<<<< ..
Read mo_coef
Buffers : 29.37022 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.745285 GB ] [ VIRT MEM : 11.620773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.909475 s ] [ CPU TIME: 317.341142 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.745285 GB ] [ VIRT MEM : 11.620773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.934558 s ] [ CPU TIME: 320.531550 s ] <<<<< ..
12.00000 % in 2.25697898864746 s 64.4484672546387 MB
Molecular integrals provided:
Size of MO map 95.3821144104004 MB
Number of MO integrals: 5163831
cpu time : 289.127293000000 s
wall time : 3.07832002639771 s ( x 93.9237280466713 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.901232 s ] [ CPU TIME: 603.338570 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.969068 s ] [ CPU TIME: 611.954139 s ] <<<<< ..
* mo_label Natural
* Number of determinants 10485760
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.994651 s ] [ CPU TIME: 615.204087 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.547493 GB ] [ VIRT MEM : 9.437168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.995393 s ] [ CPU TIME: 615.296670 s ] <<<<< ..
* Dimension of the psi arrays 10485760
Starting slaves
Read psi_det
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.177608 GB ] [ VIRT MEM : 10.124676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.213433 s ] [ CPU TIME: 1004.163852 s ] <<<<< ..
Read psi_coef 10485760 1
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.751444 s ] [ CPU TIME: 1106.623750 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.752288 s ] [ CPU TIME: 1106.674059 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.320904 GB ] [ VIRT MEM : 10.296558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.753172 s ] [ CPU TIME: 1106.725363 s ] <<<<< ..
Read n_states_diag
* Number of unique alpha determinants 495435
* Number of unique beta determinants 495340
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.910666 s ] [ CPU TIME: 1499.475493 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.911534 s ] [ CPU TIME: 1499.589713 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.642078 GB ] [ VIRT MEM : 14.902275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.924382 s ] [ CPU TIME: 1501.221348 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.040751 s ] [ CPU TIME: 1515.868461 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.073555 s ] [ CPU TIME: 1520.067658 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.651855 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.082249 s ] [ CPU TIME: 1521.172471 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.653851 GB ] [ VIRT MEM : 14.962406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.118277 s ] [ CPU TIME: 1525.782957 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.581418 s ] [ CPU TIME: 5951.420362 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.581693 s ] [ CPU TIME: 5951.462188 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.187649 GB ] [ VIRT MEM : 16.055508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.584319 s ] [ CPU TIME: 5951.795444 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 4.773682 GB ] [ VIRT MEM : 16.700058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.968225 s ] [ CPU TIME: 5995.991486 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.773823 GB ] [ VIRT MEM : 16.700191 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.066255 s ] [ CPU TIME: 6000.157110 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.916848 s ] [ CPU TIME: 6100.013787 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.917556 s ] [ CPU TIME: 6100.107313 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.918298 s ] [ CPU TIME: 6100.203113 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.919043 s ] [ CPU TIME: 6100.297123 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.919877 s ] [ CPU TIME: 6100.403263 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.921484 s ] [ CPU TIME: 6100.606964 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.922222 s ] [ CPU TIME: 6100.702997 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 5.149605 GB ] [ VIRT MEM : 17.129890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.922984 s ] [ CPU TIME: 6100.798686 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.049839 GB ] [ VIRT MEM : 16.925720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.955798 s ] [ CPU TIME: 6103.364460 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.157345 GB ] [ VIRT MEM : 16.639553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.097423 s ] [ CPU TIME: 6121.480778 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.188724 s ] [ CPU TIME: 6133.168048 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.189480 s ] [ CPU TIME: 6133.265538 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.190221 s ] [ CPU TIME: 6133.360891 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.195491 s ] [ CPU TIME: 6134.028918 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.234489 GB ] [ VIRT MEM : 16.725494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.195746 s ] [ CPU TIME: 6134.063563 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.28814919292927
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4556825528 0.007496 0.853E-10
1 -295.4556825531 0.007495 0.279E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.220276 GB ] [ VIRT MEM : 31.581776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.261472 s ] [ CPU TIME: 14291.639280 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.423344 GB ] [ VIRT MEM : 17.402069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.616701 s ] [ CPU TIME: 14300.117142 s ] <<<<< ..
* Energy of state 1 -295.4556825530515
* S^2 of state 1 0.7495345437316150E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.023163 GB ] [ VIRT MEM : 16.972408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.332090 s ] [ CPU TIME: 14807.551747 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 5.452942 GB ] [ VIRT MEM : 17.445076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.744159 s ] [ CPU TIME: 14822.171816 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 5.537659 GB ] [ VIRT MEM : 17.531017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.836485 s ] [ CPU TIME: 14833.965182 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 5.537659 GB ] [ VIRT MEM : 17.531017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.840741 s ] [ CPU TIME: 14834.509903 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.100945 GB ] [ VIRT MEM : 16.154404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.657968 s ] [ CPU TIME: 15014.652954 s ] <<<<< ..
* Number of selectors 10485751
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 6.524452 GB ] [ VIRT MEM : 17.638805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.264158 s ] [ CPU TIME: 15047.859394 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4556825530515
.. >>>>> [ RES MEM : 7.501423 GB ] [ VIRT MEM : 18.716782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.791432 s ] [ CPU TIME: 15466.909442 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.501423 GB ] [ VIRT MEM : 18.716782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 245.000840 s ] [ CPU TIME: 15467.118719 s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 870
* Number of tasks 11405509
* Number of fragmented tasks 17290
* Number of threads for PT2 128
* Memory (Gb) 46.03387547943741
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
* Number of active MOs 88
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 31.313171 GB ] [ VIRT MEM : 44.999676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.244205 s ] [ CPU TIME: 16027.257454 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 36.601444 GB ] [ VIRT MEM : 52.692875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.292514 s ] [ CPU TIME: 16389.687478 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 36.795132 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.359032 s ] [ CPU TIME: 16397.958242 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 36.802181 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.361558 s ] [ CPU TIME: 16398.282197 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 36.806210 GB ] [ VIRT MEM : 52.776875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 274.362957 s ] [ CPU TIME: 16398.461771 s ] <<<<< ..
3 -295.550588 0.312E-02 0.661932 0.186E-01 0.014115 0.504E-03 915.2575
4 -295.549247 0.255E-02 0.652664 0.161E-01 0.013908 0.406E-03 1116.5014
5 -295.547842 0.245E-02 0.643400 0.157E-01 0.013700 0.378E-03 1272.3746
6 -295.547359 0.203E-02 0.641182 0.129E-01 0.013607 0.320E-03 1460.6454
7 -295.549699 0.298E-02 0.655144 0.181E-01 0.013999 0.490E-03 1605.1255
8 -295.550329 0.265E-02 0.657600 0.158E-01 0.014146 0.448E-03 1785.3395
9 -295.550551 0.233E-02 0.658010 0.139E-01 0.014210 0.399E-03 1965.3996
10 -295.550946 0.212E-02 0.659046 0.124E-01 0.014309 0.370E-03 1999.8881
11 -295.550877 0.191E-02 0.657651 0.113E-01 0.014323 0.334E-03 2038.5611
12 -295.550956 0.174E-02 0.658329 0.103E-01 0.014328 0.304E-03 2168.5604
13 -295.550018 0.187E-02 0.650938 0.121E-01 0.014209 0.305E-03 2219.5698
14 -295.549786 0.174E-02 0.649228 0.113E-01 0.014170 0.284E-03 2346.4755
15 -295.550192 0.167E-02 0.652493 0.110E-01 0.014220 0.269E-03 2438.2561
16 -295.550885 0.171E-02 0.657329 0.114E-01 0.014327 0.274E-03 2453.8015
17 -295.551118 0.162E-02 0.657837 0.107E-01 0.014390 0.265E-03 2487.0606
18 -295.551434 0.156E-02 0.659749 0.103E-01 0.014441 0.254E-03 2584.4622
19 -295.551195 0.150E-02 0.658670 0.979E-02 0.014391 0.246E-03 2714.4028
20 -295.551150 0.142E-02 0.658798 0.928E-02 0.014374 0.234E-03 2850.1150
21 -295.551492 0.139E-02 0.660471 0.898E-02 0.014438 0.232E-03 2867.7400
22 -295.551455 0.133E-02 0.659959 0.857E-02 0.014435 0.221E-03 2912.6798
23 -295.552084 0.142E-02 0.664048 0.917E-02 0.014533 0.233E-03 2940.5491
24 -295.552158 0.136E-02 0.664399 0.879E-02 0.014550 0.224E-03 2997.5487
25 -295.551856 0.134E-02 0.661904 0.880E-02 0.014513 0.218E-03 3032.2360
26 -295.552108 0.131E-02 0.663543 0.861E-02 0.014552 0.213E-03 3056.3421
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569 -295.550222 0.236E-03 0.652310 0.153E-02 0.014231 0.384E-04 10002.7079
573 -295.550251 0.235E-03 0.652500 0.152E-02 0.014236 0.383E-04 10027.1220
575 -295.550257 0.234E-03 0.652535 0.151E-02 0.014237 0.382E-04 10031.2531
576 -295.550258 0.234E-03 0.652542 0.151E-02 0.014237 0.381E-04 10046.7900
577 -295.550256 0.233E-03 0.652547 0.151E-02 0.014237 0.380E-04 10050.0938
582 -295.550269 0.232E-03 0.652644 0.150E-02 0.014238 0.378E-04 10072.1997
583 -295.550273 0.231E-03 0.652652 0.150E-02 0.014239 0.377E-04 10078.7894
584 -295.550266 0.231E-03 0.652603 0.150E-02 0.014238 0.377E-04 10090.1052
585 -295.550259 0.231E-03 0.652569 0.149E-02 0.014237 0.376E-04 10095.9481
587 -295.550256 0.230E-03 0.652533 0.149E-02 0.014237 0.376E-04 10101.3021
589 -295.550239 0.231E-03 0.652415 0.150E-02 0.014235 0.377E-04 10120.7380
591 -295.550254 0.231E-03 0.652485 0.149E-02 0.014237 0.377E-04 10125.0521
592 -295.550240 0.231E-03 0.652406 0.149E-02 0.014235 0.377E-04 10130.4796
593 -295.550254 0.231E-03 0.652475 0.149E-02 0.014237 0.377E-04 10143.6579
595 -295.550268 0.230E-03 0.652567 0.149E-02 0.014240 0.376E-04 10145.4754
599 -295.550280 0.229E-03 0.652611 0.148E-02 0.014243 0.373E-04 10168.8915
600 -295.550273 0.228E-03 0.652558 0.148E-02 0.014242 0.372E-04 10171.7890
601 -295.550260 0.228E-03 0.652484 0.148E-02 0.014240 0.372E-04 10181.9548
602 -295.550255 0.228E-03 0.652457 0.147E-02 0.014239 0.372E-04 10191.7206
607 -295.550256 0.227E-03 0.652524 0.147E-02 0.014238 0.370E-04 10212.4831
608 -295.550251 0.226E-03 0.652477 0.147E-02 0.014237 0.369E-04 10225.1210
609 -295.550239 0.226E-03 0.652409 0.147E-02 0.014235 0.369E-04 10229.1347
611 -295.550260 0.226E-03 0.652530 0.146E-02 0.014239 0.369E-04 10239.1254
614 -295.550257 0.226E-03 0.652517 0.146E-02 0.014238 0.368E-04 10258.6166
616 -295.550248 0.225E-03 0.652461 0.146E-02 0.014237 0.367E-04 10265.8807
618 -295.550256 0.224E-03 0.652527 0.145E-02 0.014238 0.366E-04 10277.5800
619 -295.550242 0.224E-03 0.652446 0.145E-02 0.014235 0.366E-04 10285.7157
624 -295.550234 0.223E-03 0.652385 0.144E-02 0.014234 0.364E-04 10304.9241
625 -295.550249 0.223E-03 0.652484 0.145E-02 0.014237 0.364E-04 10321.2952
626 -295.550236 0.223E-03 0.652403 0.145E-02 0.014234 0.364E-04 10323.4676
627 -295.550236 0.223E-03 0.652405 0.144E-02 0.014234 0.364E-04 10332.9561
632 -295.550258 0.222E-03 0.652570 0.144E-02 0.014237 0.362E-04 10352.6984
633 -295.550273 0.222E-03 0.652670 0.144E-02 0.014239 0.362E-04 10363.3081
636 -295.550282 0.221E-03 0.652742 0.143E-02 0.014241 0.361E-04 10366.3292
637 -295.550285 0.221E-03 0.652765 0.143E-02 0.014241 0.360E-04 10368.9658
638 -295.550282 0.221E-03 0.652741 0.143E-02 0.014241 0.360E-04 10383.3499
642 -295.550278 0.220E-03 0.652700 0.142E-02 0.014240 0.358E-04 10398.7649
644 -295.550275 0.220E-03 0.652674 0.142E-02 0.014240 0.359E-04 10406.2307
645 -295.550280 0.219E-03 0.652651 0.142E-02 0.014242 0.358E-04 10415.8455
646 -295.550272 0.219E-03 0.652591 0.141E-02 0.014241 0.357E-04 10423.1674
651 -295.550308 0.221E-03 0.652806 0.143E-02 0.014247 0.361E-04 10430.2876
656 -295.550357 0.222E-03 0.653147 0.144E-02 0.014254 0.363E-04 10445.9581
657 -295.550370 0.222E-03 0.653234 0.144E-02 0.014256 0.363E-04 10454.1721
658 -295.550367 0.222E-03 0.653196 0.143E-02 0.014256 0.362E-04 10459.3242
659 -295.550370 0.222E-03 0.653236 0.143E-02 0.014256 0.362E-04 10463.2532
661 -295.550369 0.221E-03 0.653228 0.143E-02 0.014256 0.361E-04 10469.3471
662 -295.550391 0.222E-03 0.653352 0.143E-02 0.014260 0.363E-04 10478.0688
665 -295.550399 0.222E-03 0.653412 0.143E-02 0.014261 0.362E-04 10492.6763
667 -295.550394 0.221E-03 0.653381 0.143E-02 0.014261 0.361E-04 10501.8028
669 -295.550376 0.221E-03 0.653280 0.142E-02 0.014257 0.361E-04 10510.3170
670 -295.550373 0.221E-03 0.653247 0.142E-02 0.014257 0.360E-04 10516.5763
672 -295.550380 0.220E-03 0.653308 0.142E-02 0.014258 0.359E-04 10529.1386
678 -295.550415 0.219E-03 0.653515 0.141E-02 0.014264 0.357E-04 10539.2530
679 -295.550413 0.218E-03 0.653500 0.141E-02 0.014263 0.356E-04 10549.7942
680 -295.550416 0.218E-03 0.653511 0.141E-02 0.014264 0.356E-04 10552.6228
681 -295.550417 0.218E-03 0.653501 0.140E-02 0.014265 0.356E-04 10556.3088
682 -295.550417 0.217E-03 0.653512 0.140E-02 0.014264 0.355E-04 10564.2670
684 -295.550423 0.217E-03 0.653536 0.140E-02 0.014266 0.354E-04 10576.5250
685 -295.550424 0.216E-03 0.653540 0.140E-02 0.014266 0.354E-04 10586.4100
687 -295.550431 0.216E-03 0.653569 0.139E-02 0.014267 0.353E-04 10601.4391
689 -295.550433 0.215E-03 0.653601 0.139E-02 0.014267 0.352E-04 10604.4425
690 -295.550440 0.215E-03 0.653651 0.139E-02 0.014268 0.352E-04 10609.2660
692 -295.550440 0.215E-03 0.653652 0.138E-02 0.014268 0.351E-04 10610.9164
695 -295.550408 0.214E-03 0.653385 0.138E-02 0.014264 0.350E-04 10622.9080
698 -295.550411 0.213E-03 0.653407 0.138E-02 0.014265 0.348E-04 10634.5677
701 -295.550432 0.213E-03 0.653550 0.138E-02 0.014268 0.348E-04 10645.7895
702 -295.550436 0.213E-03 0.653565 0.138E-02 0.014269 0.348E-04 10647.0597
704 -295.550418 0.213E-03 0.653444 0.137E-02 0.014266 0.348E-04 10650.1279
706 -295.550413 0.213E-03 0.653422 0.137E-02 0.014265 0.347E-04 10652.2161
707 -295.550417 0.212E-03 0.653451 0.137E-02 0.014265 0.346E-04 10657.5921
710 -295.550419 0.212E-03 0.653477 0.137E-02 0.014265 0.346E-04 10670.0565
711 -295.550435 0.212E-03 0.653591 0.137E-02 0.014268 0.346E-04 10680.3524
713 -295.550431 0.212E-03 0.653574 0.137E-02 0.014267 0.345E-04 10694.4459
715 -295.550432 0.211E-03 0.653569 0.137E-02 0.014267 0.345E-04 10699.1257
718 -295.550409 0.211E-03 0.653400 0.136E-02 0.014264 0.344E-04 10705.8592
719 -295.550419 0.211E-03 0.653475 0.136E-02 0.014266 0.344E-04 10718.2847
720 -295.550418 0.211E-03 0.653457 0.136E-02 0.014266 0.343E-04 10726.8422
726 -295.550413 0.209E-03 0.653431 0.135E-02 0.014265 0.341E-04 10744.0228
728 -295.550395 0.209E-03 0.653304 0.135E-02 0.014262 0.341E-04 10746.5182
733 -295.550402 0.208E-03 0.653322 0.134E-02 0.014264 0.339E-04 10750.3326
734 -295.550406 0.208E-03 0.653343 0.134E-02 0.014264 0.339E-04 10752.9408
735 -295.550404 0.207E-03 0.653331 0.134E-02 0.014264 0.338E-04 10766.2570
739 -295.550387 0.207E-03 0.653213 0.134E-02 0.014262 0.338E-04 10772.9623
741 -295.550396 0.207E-03 0.653275 0.134E-02 0.014263 0.337E-04 10791.7161
743 -295.550374 0.207E-03 0.653085 0.134E-02 0.014260 0.337E-04 10794.2440
744 -295.550374 0.207E-03 0.653102 0.134E-02 0.014260 0.336E-04 10800.8206
746 -295.550361 0.206E-03 0.653020 0.133E-02 0.014258 0.336E-04 10813.3620
747 -295.550357 0.206E-03 0.652991 0.133E-02 0.014257 0.335E-04 10818.9726
751 -295.550349 0.205E-03 0.652951 0.133E-02 0.014256 0.334E-04 10836.7753
753 -295.550344 0.205E-03 0.652927 0.132E-02 0.014255 0.334E-04 10841.7487
755 -295.550341 0.205E-03 0.652916 0.132E-02 0.014254 0.333E-04 10844.8640
758 -295.550328 0.204E-03 0.652827 0.132E-02 0.014253 0.332E-04 10849.6984
761 -295.550340 0.204E-03 0.652904 0.132E-02 0.014254 0.332E-04 10862.4997
762 -295.550341 0.203E-03 0.652907 0.131E-02 0.014255 0.331E-04 10865.6867
768 -295.550361 0.202E-03 0.653032 0.131E-02 0.014258 0.330E-04 10886.6254
769 -295.550346 0.203E-03 0.652944 0.131E-02 0.014255 0.330E-04 10891.8411
770 -295.550349 0.202E-03 0.652961 0.131E-02 0.014256 0.330E-04 10897.9134
772 -295.550351 0.202E-03 0.652977 0.130E-02 0.014256 0.329E-04 10910.2259
774 -295.550341 0.201E-03 0.652906 0.130E-02 0.014255 0.328E-04 10911.8219
780 -295.550306 0.201E-03 0.652672 0.130E-02 0.014249 0.328E-04 10931.0976
781 -295.550293 0.201E-03 0.652593 0.130E-02 0.014247 0.328E-04 10935.1144
782 -295.550290 0.201E-03 0.652572 0.130E-02 0.014247 0.328E-04 10938.0156
785 -295.550285 0.201E-03 0.652527 0.130E-02 0.014246 0.327E-04 10945.0259
790 -295.550258 0.200E-03 0.652342 0.129E-02 0.014242 0.326E-04 10956.5681
792 -295.550254 0.200E-03 0.652314 0.129E-02 0.014242 0.325E-04 10958.0816
795 -295.550255 0.199E-03 0.652338 0.129E-02 0.014241 0.324E-04 10961.2358
796 -295.550250 0.199E-03 0.652312 0.129E-02 0.014240 0.324E-04 10979.3029
797 -295.550256 0.199E-03 0.652351 0.129E-02 0.014241 0.324E-04 10982.0852
798 -295.550253 0.199E-03 0.652329 0.128E-02 0.014241 0.323E-04 10985.1964
799 -295.550250 0.198E-03 0.652307 0.128E-02 0.014241 0.323E-04 10992.5462
801 -295.550255 0.198E-03 0.652334 0.128E-02 0.014241 0.322E-04 11005.0204
806 -295.550222 0.198E-03 0.652115 0.128E-02 0.014236 0.322E-04 11006.0252
807 -295.550217 0.198E-03 0.652085 0.128E-02 0.014235 0.322E-04 11011.1856
808 -295.550222 0.198E-03 0.652124 0.128E-02 0.014236 0.321E-04 11029.3862
809 -295.550223 0.197E-03 0.652132 0.128E-02 0.014236 0.321E-04 11031.9602
815 -295.550220 0.197E-03 0.652122 0.127E-02 0.014235 0.320E-04 11040.2951
818 -295.550214 0.196E-03 0.652083 0.127E-02 0.014234 0.319E-04 11058.8426
826 -295.550201 0.195E-03 0.652039 0.126E-02 0.014232 0.316E-04 11070.7377
828 -295.550212 0.194E-03 0.652105 0.126E-02 0.014233 0.316E-04 11090.0276
833 -295.550201 0.194E-03 0.652043 0.125E-02 0.014231 0.315E-04 11098.4144
835 -295.550206 0.193E-03 0.652089 0.125E-02 0.014232 0.314E-04 11107.4436
838 -295.550207 0.193E-03 0.652070 0.125E-02 0.014232 0.313E-04 11117.5664
840 -295.550213 0.192E-03 0.652122 0.124E-02 0.014233 0.312E-04 11122.6446
842 -295.550220 0.192E-03 0.652175 0.124E-02 0.014234 0.312E-04 11123.7970
843 -295.550221 0.192E-03 0.652191 0.124E-02 0.014234 0.312E-04 11125.8026
846 -295.550233 0.191E-03 0.652262 0.124E-02 0.014236 0.311E-04 11136.7437
850 -295.550226 0.191E-03 0.652212 0.123E-02 0.014235 0.310E-04 11145.7211
851 -295.550228 0.190E-03 0.652228 0.123E-02 0.014235 0.309E-04 11155.6692
857 -295.550273 0.192E-03 0.652462 0.124E-02 0.014243 0.312E-04 11164.9822
858 -295.550275 0.192E-03 0.652475 0.124E-02 0.014244 0.312E-04 11169.6364
859 -295.550275 0.192E-03 0.652477 0.124E-02 0.014244 0.311E-04 11172.4321
862 -295.550270 0.191E-03 0.652437 0.124E-02 0.014243 0.310E-04 11182.4351
864 -295.550267 0.191E-03 0.652407 0.124E-02 0.014243 0.310E-04 11184.1728
866 -295.550280 0.191E-03 0.652487 0.123E-02 0.014245 0.310E-04 11192.7895
870 -295.550287 0.190E-03 0.652520 0.123E-02 0.014246 0.309E-04 11203.2934
872 -295.550289 0.190E-03 0.652527 0.123E-02 0.014247 0.308E-04 11214.2591
876 -295.550314 0.190E-03 0.652667 0.123E-02 0.014251 0.309E-04 11217.5343
878 -295.550314 0.190E-03 0.652666 0.123E-02 0.014251 0.308E-04 11220.2719
879 -295.550316 0.190E-03 0.652687 0.123E-02 0.014251 0.308E-04 11230.5796
883 -295.550321 0.189E-03 0.652732 0.122E-02 0.014252 0.307E-04 11239.4334
884 -295.550311 0.189E-03 0.652666 0.122E-02 0.014250 0.307E-04 11260.3639
889 -295.550314 0.189E-03 0.652704 0.122E-02 0.014250 0.307E-04 11261.5451
892 -295.550333 0.190E-03 0.652809 0.123E-02 0.014254 0.309E-04 11262.9717
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.425358156418416E-002
-------
.. >>>>> [ RES MEM : 12.869392 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11549.683941 s ] [ CPU TIME: 1452516.899808 s ] <<<<< ..
* Number of generators 10485751
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.869392 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11549.916271 s ] [ CPU TIME: 1452517.132008 s ] <<<<< ..
* Number of selectors 10485751
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9000062070799715
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.45568255
# PT2 -0.09465032 0.00018989
# rPT2 -0.09332017 0.00018722
#
# E+PT2 -295.55033287 0.00018989
# E+rPT2 -295.54900273 0.00018722
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 7.495345437316150E-003
E = -295.455682553051
Variance = 0.652808965601683 +/- 1.226522384551337E-003
PT norm = 0.119388364442203 +/- 1.292630935706979E-004
PT2 = -9.465031901660065E-002 +/- 1.898851075538932E-004
rPT2 = -9.332017232872938E-002 +/- 1.872166004689399E-004
E+PT2 = -295.550332872068 +/- 1.898851075538932E-004
E+rPT2 = -295.549002725380 +/- 1.872166004689399E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 13.260044 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11553.639142 s ] [ CPU TIME: 1452912.678529 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 = 212.857674383018
Ven = -1115.80440999837
Vee = 312.316160256870
Vecp = 0.000000000000000E+000
T = 295.174892805430
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 13.260071 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11558.141928 s ] [ CPU TIME: 1453488.791828 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11558.155274 s ] [ CPU TIME: 1453490.483340 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11558.173656 s ] [ CPU TIME: 1453492.811718 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 13.260075 GB ] [ VIRT MEM : 24.151325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11558.228255 s ] [ CPU TIME: 1453499.725470 s ] <<<<< ..
* Number of unique alpha determinants 841680
* Number of unique beta determinants 842064
* Saved determinants 20971520
.. >>>>> [ RES MEM : 11.989037 GB ] [ VIRT MEM : 25.274914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11871.788644 s ] [ CPU TIME: 1474478.787461 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 33.79508194699883
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4556825530 0.007495 0.238E-02
1 -295.4694180485 0.007219 0.117E-03
2 -295.4696334045 0.007159 0.113E-04
3 -295.4696685769 0.007195 0.257E-05
4 -295.4696769569 0.007188 0.701E-06
5 -295.4696791344 0.007171 0.191E-06
6 -295.4696797420 0.007158 0.522E-07
7 -295.4696799100 0.007151 0.142E-07
8 -295.4696799523 0.007148 0.394E-08
9 -295.4696799644 0.007146 0.115E-08
10 -295.4696799682 0.007145 0.317E-09
11 -295.4696799692 0.007145 0.757E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.849148 GB ] [ VIRT MEM : 53.450699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13635.295715 s ] [ CPU TIME: 1660535.332829 s ] <<<<< ..
.. >>>>> [ RES MEM : 11.880341 GB ] [ VIRT MEM : 25.091305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13637.307758 s ] [ CPU TIME: 1660537.718725 s ] <<<<< ..
* Energy of state 1 -295.4696799692435
* S^2 of state 1 0.7145139020464182E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 11.867905 GB ] [ VIRT MEM : 25.091305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13760.412731 s ] [ CPU TIME: 1661492.211888 s ] <<<<< ..
* Number of generators 20971504
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.789631 GB ] [ VIRT MEM : 24.024410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13767.034485 s ] [ CPU TIME: 1661838.381704 s ] <<<<< ..
* Number of selectors 20971504
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4696799692435
.. >>>>> [ RES MEM : 15.080956 GB ] [ VIRT MEM : 27.543789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13778.870240 s ] [ CPU TIME: 1663069.638719 s ] <<<<< ..
* Number of generators 20971504
* Number of comb teeth 100
.. >>>>> [ RES MEM : 15.080956 GB ] [ VIRT MEM : 27.543789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13779.218358 s ] [ CPU TIME: 1663069.986636 s ] <<<<< ..
* Number of selectors 20971504
* pt2_n_tasks_max 870
* Number of tasks 21889462
* Number of fragmented tasks 17466
* Number of threads for PT2 128
* Memory (Gb) 47.17723461270332
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.543313 0.330E-02 0.522364 0.282E-01 0.010773 0.390E-03 1814.2930
4 -295.545711 0.344E-02 0.540587 0.275E-01 0.011104 0.447E-03 2218.1245
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872 -295.552938 0.203E-03 0.591375 0.135E-02 0.012169 0.322E-04 21011.6145
873 -295.552937 0.203E-03 0.591370 0.135E-02 0.012169 0.322E-04 21021.3605
874 -295.552937 0.203E-03 0.591389 0.134E-02 0.012168 0.321E-04 21023.5083
878 -295.552926 0.202E-03 0.591309 0.134E-02 0.012167 0.321E-04 21028.5464
883 -295.552930 0.202E-03 0.591357 0.134E-02 0.012167 0.320E-04 21072.9181
885 -295.552929 0.201E-03 0.591355 0.134E-02 0.012167 0.319E-04 21088.5482
887 -295.552924 0.201E-03 0.591331 0.133E-02 0.012166 0.319E-04 21100.4649
888 -295.552924 0.201E-03 0.591322 0.133E-02 0.012166 0.318E-04 21119.1835
892 -295.552946 0.201E-03 0.591454 0.133E-02 0.012170 0.319E-04 21156.1328
893 -295.552933 0.201E-03 0.591362 0.134E-02 0.012168 0.319E-04 21160.7202
896 -295.552928 0.201E-03 0.591336 0.133E-02 0.012167 0.318E-04 21174.8355
897 -295.552925 0.201E-03 0.591313 0.133E-02 0.012166 0.318E-04 21188.3107
898 -295.552916 0.201E-03 0.591264 0.133E-02 0.012165 0.318E-04 21195.2966
899 -295.552918 0.200E-03 0.591259 0.133E-02 0.012165 0.317E-04 21196.4631
901 -295.552930 0.200E-03 0.591342 0.133E-02 0.012167 0.317E-04 21204.6674
904 -295.552925 0.199E-03 0.591299 0.132E-02 0.012167 0.316E-04 21234.8890
905 -295.552919 0.199E-03 0.591273 0.132E-02 0.012165 0.316E-04 21242.5847
906 -295.552912 0.199E-03 0.591228 0.132E-02 0.012164 0.316E-04 21248.5883
908 -295.552916 0.199E-03 0.591263 0.132E-02 0.012165 0.315E-04 21262.7353
911 -295.552907 0.199E-03 0.591182 0.132E-02 0.012164 0.315E-04 21277.5641
912 -295.552915 0.199E-03 0.591218 0.132E-02 0.012165 0.316E-04 21288.7705
919 -295.552920 0.198E-03 0.591264 0.131E-02 0.012166 0.314E-04 21323.1577
920 -295.552911 0.198E-03 0.591204 0.131E-02 0.012164 0.314E-04 21330.6066
921 -295.552912 0.198E-03 0.591210 0.131E-02 0.012165 0.313E-04 21336.4620
923 -295.552903 0.197E-03 0.591152 0.131E-02 0.012163 0.313E-04 21347.2019
926 -295.552898 0.197E-03 0.591117 0.131E-02 0.012162 0.312E-04 21365.3498
927 -295.552915 0.197E-03 0.591217 0.131E-02 0.012166 0.313E-04 21377.9549
933 -295.552896 0.196E-03 0.591092 0.130E-02 0.012162 0.311E-04 21413.5394
934 -295.552898 0.196E-03 0.591116 0.130E-02 0.012163 0.311E-04 21418.8797
935 -295.552900 0.196E-03 0.591130 0.130E-02 0.012163 0.311E-04 21427.4862
936 -295.552907 0.196E-03 0.591157 0.130E-02 0.012164 0.311E-04 21435.3335
938 -295.552903 0.196E-03 0.591147 0.130E-02 0.012164 0.311E-04 21453.6947
939 -295.552930 0.197E-03 0.591327 0.131E-02 0.012167 0.313E-04 21460.8609
940 -295.552926 0.197E-03 0.591311 0.131E-02 0.012167 0.313E-04 21469.1300
946 -295.552937 0.196E-03 0.591387 0.130E-02 0.012169 0.311E-04 21507.2282
947 -295.552936 0.196E-03 0.591381 0.130E-02 0.012168 0.311E-04 21515.2153
948 -295.552935 0.196E-03 0.591366 0.130E-02 0.012168 0.311E-04 21522.6000
951 -295.552955 0.196E-03 0.591493 0.130E-02 0.012171 0.311E-04 21548.3380
952 -295.552949 0.196E-03 0.591464 0.130E-02 0.012170 0.311E-04 21556.5836
958 -295.552937 0.195E-03 0.591379 0.129E-02 0.012169 0.310E-04 21584.7981
959 -295.552945 0.195E-03 0.591424 0.129E-02 0.012170 0.310E-04 21594.8461
960 -295.552938 0.195E-03 0.591366 0.129E-02 0.012169 0.309E-04 21603.5728
962 -295.552947 0.195E-03 0.591437 0.129E-02 0.012170 0.309E-04 21608.2874
965 -295.552947 0.194E-03 0.591429 0.129E-02 0.012170 0.308E-04 21628.6689
966 -295.552947 0.194E-03 0.591422 0.129E-02 0.012170 0.308E-04 21643.2654
970 -295.552963 0.194E-03 0.591550 0.129E-02 0.012173 0.307E-04 21678.7472
972 -295.552964 0.193E-03 0.591549 0.128E-02 0.012173 0.307E-04 21681.8251
974 -295.552966 0.193E-03 0.591579 0.128E-02 0.012173 0.306E-04 21696.1099
977 -295.552950 0.193E-03 0.591485 0.128E-02 0.012170 0.306E-04 21699.2000
979 -295.552942 0.193E-03 0.591449 0.128E-02 0.012168 0.306E-04 21724.7878
981 -295.552931 0.193E-03 0.591366 0.128E-02 0.012167 0.305E-04 21730.0952
985 -295.552927 0.192E-03 0.591341 0.127E-02 0.012166 0.305E-04 21763.8107
986 -295.552937 0.192E-03 0.591404 0.127E-02 0.012168 0.305E-04 21770.3361
987 -295.552946 0.192E-03 0.591469 0.128E-02 0.012169 0.305E-04 21783.2077
994 -295.552961 0.191E-03 0.591622 0.127E-02 0.012170 0.303E-04 21802.9641
996 -295.552954 0.191E-03 0.591573 0.127E-02 0.012169 0.303E-04 21817.9085
1002 -295.552956 0.190E-03 0.591602 0.126E-02 0.012169 0.301E-04 21852.1188
1003 -295.552946 0.190E-03 0.591531 0.126E-02 0.012168 0.301E-04 21858.7784
1004 -295.552954 0.190E-03 0.591590 0.126E-02 0.012169 0.301E-04 21872.1110
1012 -295.552944 0.189E-03 0.591523 0.125E-02 0.012167 0.300E-04 21890.2492
1013 -295.552945 0.189E-03 0.591520 0.125E-02 0.012168 0.299E-04 21901.3230
1021 -295.552957 0.189E-03 0.591622 0.125E-02 0.012169 0.299E-04 21947.9386
1023 -295.552971 0.189E-03 0.591712 0.125E-02 0.012171 0.299E-04 21956.8040
1028 -295.552990 0.188E-03 0.591834 0.125E-02 0.012174 0.298E-04 21978.7744
1030 -295.552992 0.188E-03 0.591839 0.124E-02 0.012175 0.298E-04 21990.6981
1040 -295.552997 0.187E-03 0.591874 0.124E-02 0.012176 0.296E-04 22030.1574
1042 -295.552999 0.187E-03 0.591888 0.124E-02 0.012176 0.296E-04 22044.7676
1046 -295.552997 0.186E-03 0.591880 0.123E-02 0.012176 0.295E-04 22072.7370
1047 -295.553001 0.186E-03 0.591907 0.123E-02 0.012176 0.295E-04 22078.0342
1054 -295.552997 0.185E-03 0.591923 0.123E-02 0.012175 0.293E-04 22085.2041
1055 -295.553003 0.185E-03 0.591961 0.122E-02 0.012176 0.293E-04 22116.2052
1056 -295.553008 0.185E-03 0.591989 0.122E-02 0.012177 0.293E-04 22118.9259
1057 -295.553006 0.185E-03 0.591980 0.122E-02 0.012176 0.293E-04 22123.3690
1059 -295.553004 0.184E-03 0.591958 0.122E-02 0.012176 0.292E-04 22137.1969
1064 -295.552985 0.184E-03 0.591822 0.122E-02 0.012173 0.291E-04 22161.0273
1066 -295.552978 0.184E-03 0.591762 0.122E-02 0.012172 0.291E-04 22163.0747
1067 -295.552974 0.183E-03 0.591739 0.122E-02 0.012172 0.291E-04 22165.1069
1072 -295.553007 0.184E-03 0.591963 0.122E-02 0.012177 0.292E-04 22206.5519
1073 -295.553003 0.184E-03 0.591936 0.122E-02 0.012176 0.292E-04 22211.6675
1074 -295.553010 0.184E-03 0.591980 0.122E-02 0.012177 0.291E-04 22228.5471
1078 -295.553000 0.184E-03 0.591931 0.122E-02 0.012175 0.291E-04 22251.7172
1085 -295.552990 0.183E-03 0.591872 0.121E-02 0.012174 0.289E-04 22252.9020
1086 -295.552991 0.183E-03 0.591869 0.121E-02 0.012174 0.289E-04 22289.8769
1088 -295.552984 0.182E-03 0.591820 0.121E-02 0.012173 0.289E-04 22292.9277
1089 -295.552983 0.182E-03 0.591802 0.121E-02 0.012173 0.288E-04 22305.7291
1091 -295.552978 0.182E-03 0.591780 0.121E-02 0.012172 0.288E-04 22316.8010
1096 -295.552979 0.181E-03 0.591789 0.120E-02 0.012172 0.287E-04 22343.3586
1105 -295.552956 0.181E-03 0.591634 0.120E-02 0.012169 0.286E-04 22391.9182
1108 -295.552944 0.180E-03 0.591556 0.120E-02 0.012167 0.285E-04 22392.9592
1111 -295.552951 0.180E-03 0.591594 0.119E-02 0.012168 0.285E-04 22405.2777
1116 -295.552939 0.179E-03 0.591524 0.119E-02 0.012166 0.284E-04 22425.6000
1117 -295.552940 0.179E-03 0.591521 0.119E-02 0.012166 0.284E-04 22431.0325
1123 -295.552955 0.179E-03 0.591618 0.119E-02 0.012169 0.283E-04 22464.0468
1124 -295.552960 0.179E-03 0.591646 0.119E-02 0.012170 0.283E-04 22477.6468
1126 -295.552962 0.179E-03 0.591671 0.118E-02 0.012170 0.283E-04 22480.0340
1127 -295.552960 0.178E-03 0.591644 0.118E-02 0.012170 0.282E-04 22492.8147
1130 -295.552950 0.178E-03 0.591573 0.118E-02 0.012168 0.282E-04 22510.5516
1132 -295.552958 0.178E-03 0.591616 0.118E-02 0.012170 0.282E-04 22511.9015
1133 -295.552957 0.178E-03 0.591613 0.118E-02 0.012169 0.281E-04 22518.7811
1141 -295.552938 0.177E-03 0.591473 0.117E-02 0.012166 0.280E-04 22548.8087
1142 -295.552942 0.177E-03 0.591498 0.117E-02 0.012167 0.280E-04 22550.5988
1144 -295.552949 0.177E-03 0.591532 0.117E-02 0.012169 0.280E-04 22566.6153
1147 -295.552951 0.177E-03 0.591554 0.117E-02 0.012169 0.279E-04 22583.1811
1149 -295.552942 0.176E-03 0.591473 0.117E-02 0.012168 0.279E-04 22591.1100
1150 -295.552949 0.176E-03 0.591516 0.117E-02 0.012169 0.279E-04 22607.4881
1158 -295.552941 0.175E-03 0.591427 0.116E-02 0.012168 0.278E-04 22645.0820
1163 -295.552934 0.175E-03 0.591374 0.116E-02 0.012167 0.277E-04 22652.8329
1165 -295.552951 0.175E-03 0.591492 0.116E-02 0.012170 0.277E-04 22672.0086
1166 -295.552955 0.175E-03 0.591517 0.116E-02 0.012171 0.277E-04 22683.1454
1167 -295.552950 0.175E-03 0.591485 0.116E-02 0.012170 0.276E-04 22686.7000
1169 -295.552960 0.175E-03 0.591553 0.116E-02 0.012171 0.276E-04 22694.8151
1176 -295.552942 0.174E-03 0.591433 0.115E-02 0.012168 0.275E-04 22726.9662
1178 -295.552941 0.174E-03 0.591420 0.115E-02 0.012168 0.275E-04 22732.6088
1179 -295.552935 0.174E-03 0.591392 0.115E-02 0.012167 0.275E-04 22741.3607
1186 -295.552947 0.173E-03 0.591447 0.115E-02 0.012170 0.274E-04 22759.8378
1188 -295.552948 0.173E-03 0.591467 0.115E-02 0.012170 0.274E-04 22774.9101
1190 -295.552952 0.173E-03 0.591478 0.114E-02 0.012171 0.274E-04 22782.1351
1194 -295.552945 0.172E-03 0.591417 0.114E-02 0.012170 0.273E-04 22814.2228
1196 -295.552947 0.172E-03 0.591443 0.114E-02 0.012170 0.273E-04 22835.9333
1201 -295.552944 0.172E-03 0.591419 0.114E-02 0.012169 0.272E-04 22851.5045
1203 -295.552947 0.171E-03 0.591454 0.114E-02 0.012170 0.271E-04 22855.9319
1204 -295.552947 0.171E-03 0.591451 0.114E-02 0.012170 0.271E-04 22863.4081
1206 -295.552943 0.171E-03 0.591432 0.113E-02 0.012169 0.271E-04 22870.4135
1215 -295.552966 0.171E-03 0.591563 0.113E-02 0.012173 0.270E-04 22904.8613
1216 -295.552964 0.171E-03 0.591558 0.113E-02 0.012172 0.270E-04 22914.5304
1217 -295.552957 0.171E-03 0.591514 0.113E-02 0.012171 0.270E-04 22917.5044
1219 -295.552955 0.170E-03 0.591493 0.113E-02 0.012171 0.270E-04 22922.9282
1225 -295.552944 0.170E-03 0.591416 0.112E-02 0.012169 0.269E-04 22937.6203
1226 -295.552941 0.170E-03 0.591392 0.112E-02 0.012169 0.269E-04 22941.4457
1228 -295.552934 0.169E-03 0.591365 0.112E-02 0.012168 0.268E-04 22957.4276
1235 -295.552927 0.169E-03 0.591302 0.112E-02 0.012167 0.268E-04 22993.4523
1237 -295.552938 0.170E-03 0.591371 0.112E-02 0.012169 0.268E-04 23004.1614
1238 -295.552944 0.169E-03 0.591376 0.112E-02 0.012170 0.268E-04 23011.0053
1241 -295.552953 0.169E-03 0.591430 0.112E-02 0.012171 0.267E-04 23024.5838
1242 -295.552953 0.169E-03 0.591439 0.112E-02 0.012171 0.267E-04 23028.6830
1243 -295.552947 0.169E-03 0.591398 0.112E-02 0.012171 0.267E-04 23036.9789
1245 -295.552947 0.169E-03 0.591395 0.112E-02 0.012170 0.267E-04 23046.3976
1252 -295.552941 0.168E-03 0.591331 0.112E-02 0.012170 0.266E-04 23048.2727
1253 -295.552938 0.168E-03 0.591312 0.111E-02 0.012170 0.266E-04 23076.0415
1254 -295.552932 0.168E-03 0.591272 0.111E-02 0.012169 0.266E-04 23080.4368
1255 -295.552936 0.168E-03 0.591301 0.111E-02 0.012169 0.266E-04 23092.8194
1258 -295.552942 0.168E-03 0.591348 0.111E-02 0.012170 0.265E-04 23096.7077
1261 -295.552955 0.168E-03 0.591429 0.111E-02 0.012172 0.265E-04 23110.4323
1262 -295.552965 0.168E-03 0.591513 0.111E-02 0.012173 0.265E-04 23114.0241
1263 -295.552968 0.168E-03 0.591526 0.111E-02 0.012174 0.265E-04 23132.2955
1267 -295.552974 0.168E-03 0.591575 0.111E-02 0.012175 0.265E-04 23133.7906
1273 -295.552966 0.167E-03 0.591524 0.111E-02 0.012174 0.264E-04 23164.8563
1274 -295.552967 0.167E-03 0.591535 0.111E-02 0.012173 0.264E-04 23166.8366
1276 -295.552965 0.167E-03 0.591518 0.111E-02 0.012173 0.264E-04 23180.5307
1277 -295.552959 0.167E-03 0.591477 0.111E-02 0.012172 0.263E-04 23183.7018
1279 -295.552962 0.167E-03 0.591508 0.111E-02 0.012173 0.263E-04 23197.7612
1280 -295.552964 0.166E-03 0.591518 0.110E-02 0.012173 0.263E-04 23239.2739
1297 -295.553008 0.166E-03 0.591826 0.110E-02 0.012179 0.262E-04 23242.3167
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.218108291406023E-002
-------
.. >>>>> [ RES MEM : 18.966545 GB ] [ VIRT MEM : 31.084885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37098.015112 s ] [ CPU TIME: 4625037.286764 s ] <<<<< ..
* Number of generators 20971504
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.966545 GB ] [ VIRT MEM : 31.084885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37098.468854 s ] [ CPU TIME: 4625037.740366 s ] <<<<< ..
* Number of selectors 20971504
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9120599421376061
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.46967997
# PT2 -0.08333882 0.00016628
# rPT2 -0.08233588 0.00016428
#
# E+PT2 -295.55301879 0.00016628
# E+rPT2 -295.55201585 0.00016428
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 7.145139020464182E-003
E = -295.469679969244
Variance = 0.591897677285937 +/- 1.104323575655940E-003
PT norm = 0.110367943326222 +/- 1.189191257030482E-004
PT2 = -8.333882244161452E-002 +/- 1.662829966392758E-004
rPT2 = -8.233588223332805E-002 +/- 1.642818656129678E-004
E+PT2 = -295.553018791685 +/- 1.662829966392758E-004
E+rPT2 = -295.552015851477 +/- 1.642818656129678E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.82523281466
Vee = 312.292326351594
Vecp = 0.000000000000000E+000
T = 295.205552110803
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0933 -295.57460160
=========== ===================
* Number of unique alpha determinants 1445035
* Number of unique beta determinants 1445854
* Saved determinants 41943040
.. >>>>> [ RES MEM : 22.997047 GB ] [ VIRT MEM : 38.368584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38098.070625 s ] [ CPU TIME: 4705852.597560 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 66.33933582529426
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4696799692 0.007145 0.226E-02
1 -295.4832474096 0.006579 0.255E-03
2 -295.4835447418 0.006529 0.137E-04
3 -295.4835893361 0.006570 0.267E-05
4 -295.4835983083 0.006573 0.669E-06
5 -295.4836005950 0.006554 0.165E-06
6 -295.4836011727 0.006541 0.482E-07
7 -295.4836013468 0.006536 0.154E-07
8 -295.4836013957 0.006536 0.433E-08
9 -295.4836014095 0.006535 0.124E-08
10 -295.4836014135 0.006535 0.329E-09
11 -295.4836014146 0.006535 0.907E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 68.529156 GB ] [ VIRT MEM : 94.740452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44883.943361 s ] [ CPU TIME: 5407252.645346 s ] <<<<< ..
.. >>>>> [ RES MEM : 22.591599 GB ] [ VIRT MEM : 38.021683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44887.662059 s ] [ CPU TIME: 5407256.362856 s ] <<<<< ..
* Energy of state 1 -295.4836014146092
* S^2 of state 1 0.6535301973581783E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 22.583412 GB ] [ VIRT MEM : 38.021683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45163.239091 s ] [ CPU TIME: 5409378.602381 s ] <<<<< ..
* Number of generators 41942991
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.312351 GB ] [ VIRT MEM : 33.369312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45176.795288 s ] [ CPU TIME: 5409881.017647 s ] <<<<< ..
* Number of selectors 41942991
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4836014146092
.. >>>>> [ RES MEM : 27.659698 GB ] [ VIRT MEM : 40.037117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45199.275570 s ] [ CPU TIME: 5412027.873195 s ] <<<<< ..
* Number of generators 41942991
* Number of comb teeth 100
.. >>>>> [ RES MEM : 27.659698 GB ] [ VIRT MEM : 40.037117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45200.202386 s ] [ CPU TIME: 5412028.799859 s ] <<<<< ..
* Number of selectors 41942991
* pt2_n_tasks_max 870
* Number of tasks 42874283
* Number of fragmented tasks 17762
* Number of threads for PT2 128
* Memory (Gb) 49.46395222309977
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.550741 0.432E-02 0.488046 0.256E-01 0.009626 0.751E-03 3617.6493
4 -295.551457 0.300E-02 0.488864 0.172E-01 0.009815 0.544E-03 4429.7507
5 -295.552681 0.262E-02 0.500160 0.177E-01 0.009937 0.432E-03 5144.5856
6 -295.552953 0.213E-02 0.502536 0.145E-01 0.009959 0.348E-03 5860.7183
7 -295.553448 0.185E-02 0.507497 0.132E-01 0.010004 0.295E-03 6499.6155
8 -295.552435 0.191E-02 0.501808 0.128E-01 0.009823 0.316E-03 7230.6418
9 -295.553224 0.186E-02 0.509873 0.140E-01 0.009886 0.285E-03 7853.6601
10 -295.554840 0.235E-02 0.521209 0.171E-01 0.010124 0.353E-03 7997.1486
11 -295.555698 0.230E-02 0.526355 0.163E-01 0.010268 0.351E-03 8133.0008
12 -295.555792 0.209E-02 0.527875 0.149E-01 0.010264 0.320E-03 8617.4477
13 -295.556073 0.194E-02 0.529247 0.137E-01 0.010318 0.299E-03 8776.2908
14 -295.555657 0.184E-02 0.526522 0.130E-01 0.010249 0.285E-03 9233.0703
15 -295.555330 0.175E-02 0.524941 0.122E-01 0.010186 0.272E-03 9607.0234
16 -295.555516 0.164E-02 0.526213 0.115E-01 0.010212 0.256E-03 9636.0288
17 -295.555494 0.154E-02 0.525535 0.108E-01 0.010219 0.240E-03 9748.8614
18 -295.555624 0.146E-02 0.526220 0.102E-01 0.010244 0.227E-03 10028.2535
19 -295.555725 0.138E-02 0.526154 0.962E-02 0.010275 0.217E-03 10551.8410
20 -295.555656 0.131E-02 0.526486 0.913E-02 0.010250 0.207E-03 11042.4410
21 -295.555606 0.125E-02 0.526532 0.867E-02 0.010236 0.198E-03 11121.5759
22 -295.555358 0.121E-02 0.524712 0.847E-02 0.010200 0.192E-03 11324.3792
23 -295.555172 0.118E-02 0.523583 0.817E-02 0.010172 0.185E-03 11405.7972
24 -295.555770 0.128E-02 0.527486 0.876E-02 0.010267 0.202E-03 11710.5388
25 -295.556031 0.125E-02 0.529506 0.865E-02 0.010302 0.196E-03 11920.7738
26 -295.555782 0.123E-02 0.527353 0.859E-02 0.010274 0.191E-03 11992.5201
27 -295.556069 0.122E-02 0.528793 0.839E-02 0.010327 0.191E-03 12453.7911
28 -295.556175 0.118E-02 0.529542 0.811E-02 0.010340 0.184E-03 12912.8704
29 -295.555973 0.115E-02 0.528089 0.796E-02 0.010309 0.181E-03 13324.9637
30 -295.556095 0.112E-02 0.529216 0.777E-02 0.010321 0.175E-03 13749.4077
31 -295.556381 0.112E-02 0.531048 0.773E-02 0.010367 0.175E-03 13882.7334
32 -295.556348 0.109E-02 0.530688 0.749E-02 0.010365 0.170E-03 14217.1694
33 -295.556280 0.105E-02 0.530250 0.727E-02 0.010354 0.165E-03 14370.8885
34 -295.556179 0.103E-02 0.529430 0.710E-02 0.010341 0.160E-03 14793.7646
35 -295.556135 0.998E-03 0.528925 0.692E-02 0.010338 0.156E-03 14986.4029
36 -295.555891 0.100E-02 0.527481 0.687E-02 0.010297 0.157E-03 15151.6655
37 -295.555709 0.989E-03 0.526313 0.679E-02 0.010267 0.155E-03 15254.1139
38 -295.555907 0.984E-03 0.527280 0.668E-02 0.010304 0.156E-03 15358.8731
39 -295.555976 0.961E-03 0.527721 0.652E-02 0.010313 0.152E-03 15493.9863
40 -295.556012 0.937E-03 0.527963 0.636E-02 0.010318 0.148E-03 15608.1278
41 -295.555892 0.922E-03 0.527232 0.624E-02 0.010298 0.146E-03 15943.8320
42 -295.555994 0.905E-03 0.527995 0.614E-02 0.010311 0.143E-03 16257.4271
43 -295.555743 0.919E-03 0.526197 0.626E-02 0.010274 0.144E-03 16606.5935
44 -295.555679 0.900E-03 0.526068 0.612E-02 0.010258 0.142E-03 16703.1691
45 -295.555900 0.907E-03 0.527353 0.613E-02 0.010295 0.143E-03 16828.3024
46 -295.555812 0.892E-03 0.526508 0.605E-02 0.010286 0.140E-03 16867.4273
47 -295.555730 0.876E-03 0.526229 0.593E-02 0.010268 0.139E-03 17194.2666
48 -295.555752 0.858E-03 0.526353 0.580E-02 0.010273 0.136E-03 17288.7408
49 -295.555570 0.860E-03 0.525018 0.584E-02 0.010248 0.135E-03 17418.6706
50 -295.555616 0.843E-03 0.525591 0.575E-02 0.010250 0.132E-03 17568.9385
51 -295.555663 0.828E-03 0.525942 0.565E-02 0.010256 0.130E-03 17691.7042
52 -295.555828 0.829E-03 0.526828 0.561E-02 0.010287 0.131E-03 17877.9054
53 -295.555747 0.817E-03 0.526364 0.552E-02 0.010273 0.129E-03 17936.6890
54 -295.555729 0.802E-03 0.526074 0.543E-02 0.010275 0.127E-03 18086.2129
55 -295.555715 0.787E-03 0.525809 0.533E-02 0.010276 0.124E-03 18196.9101
56 -295.555675 0.774E-03 0.525671 0.524E-02 0.010268 0.122E-03 18242.3578
57 -295.555623 0.762E-03 0.525224 0.516E-02 0.010261 0.120E-03 18277.6664
58 -295.555568 0.750E-03 0.525075 0.508E-02 0.010249 0.119E-03 18439.5435
59 -295.555638 0.741E-03 0.525624 0.502E-02 0.010257 0.117E-03 18452.4062
60 -295.555573 0.731E-03 0.525229 0.495E-02 0.010246 0.116E-03 18570.3216
61 -295.555584 0.720E-03 0.525646 0.489E-02 0.010242 0.114E-03 18662.5941
62 -295.555472 0.717E-03 0.524792 0.489E-02 0.010226 0.113E-03 18758.6518
63 -295.555532 0.708E-03 0.525147 0.482E-02 0.010236 0.112E-03 18916.8985
64 -295.555651 0.707E-03 0.525954 0.481E-02 0.010253 0.111E-03 18945.3390
65 -295.555527 0.707E-03 0.524902 0.486E-02 0.010238 0.111E-03 19041.1896
66 -295.555529 0.696E-03 0.524940 0.478E-02 0.010237 0.109E-03 19074.4191
67 -295.555421 0.694E-03 0.524384 0.474E-02 0.010218 0.109E-03 19154.2919
68 -295.555277 0.699E-03 0.523509 0.476E-02 0.010194 0.110E-03 19234.8688
69 -295.555273 0.689E-03 0.523502 0.469E-02 0.010193 0.108E-03 19369.7592
70 -295.555205 0.682E-03 0.523134 0.464E-02 0.010180 0.108E-03 19389.4140
71 -295.555103 0.681E-03 0.522413 0.463E-02 0.010165 0.107E-03 19530.5631
72 -295.554935 0.692E-03 0.521299 0.470E-02 0.010139 0.109E-03 19550.2313
73 -295.555029 0.689E-03 0.522131 0.471E-02 0.010149 0.108E-03 19661.1282
74 -295.555070 0.681E-03 0.522401 0.465E-02 0.010155 0.106E-03 19778.0929
75 -295.555208 0.686E-03 0.523352 0.469E-02 0.010176 0.107E-03 19867.8756
76 -295.555146 0.679E-03 0.522851 0.464E-02 0.010167 0.106E-03 19981.9411
77 -295.555151 0.670E-03 0.522975 0.458E-02 0.010167 0.105E-03 20055.5245
78 -295.555180 0.662E-03 0.523388 0.454E-02 0.010166 0.103E-03 20198.4729
79 -295.555146 0.654E-03 0.523124 0.449E-02 0.010161 0.102E-03 20210.1837
80 -295.555231 0.652E-03 0.523685 0.447E-02 0.010174 0.102E-03 20381.2156
81 -295.555247 0.644E-03 0.523953 0.442E-02 0.010174 0.100E-03 20452.2457
82 -295.555281 0.637E-03 0.524019 0.437E-02 0.010183 0.994E-04 20575.1666
83 -295.555306 0.630E-03 0.524144 0.432E-02 0.010188 0.984E-04 20591.5151
84 -295.555328 0.623E-03 0.524241 0.427E-02 0.010193 0.973E-04 20761.3110
86 -295.555418 0.617E-03 0.525070 0.425E-02 0.010203 0.960E-04 20900.8817
87 -295.555459 0.611E-03 0.525330 0.421E-02 0.010209 0.951E-04 20933.6945
89 -295.555477 0.598E-03 0.525609 0.412E-02 0.010208 0.931E-04 21051.4077
90 -295.555373 0.600E-03 0.524899 0.414E-02 0.010193 0.934E-04 21085.3389
91 -295.555307 0.597E-03 0.524451 0.412E-02 0.010183 0.929E-04 21118.2389
92 -295.555317 0.591E-03 0.524531 0.407E-02 0.010185 0.919E-04 21241.0291
93 -295.555224 0.592E-03 0.523974 0.407E-02 0.010169 0.922E-04 21278.4958
95 -295.555177 0.581E-03 0.523460 0.401E-02 0.010166 0.903E-04 21368.1994
96 -295.555211 0.576E-03 0.523785 0.398E-02 0.010169 0.894E-04 21450.9849
97 -295.555274 0.573E-03 0.524290 0.397E-02 0.010178 0.889E-04 21552.3976
98 -295.555223 0.570E-03 0.524048 0.394E-02 0.010167 0.886E-04 21594.6279
100 -295.555306 0.563E-03 0.524710 0.389E-02 0.010177 0.876E-04 21618.4208
101 -295.555341 0.558E-03 0.525023 0.386E-02 0.010181 0.868E-04 21628.4509
103 -295.555436 0.566E-03 0.525693 0.391E-02 0.010195 0.880E-04 21786.0109
104 -295.555498 0.564E-03 0.526232 0.391E-02 0.010202 0.874E-04 21822.4315
105 -295.555476 0.559E-03 0.526034 0.387E-02 0.010199 0.866E-04 21956.5994
109 -295.555502 0.557E-03 0.526196 0.387E-02 0.010204 0.859E-04 22085.0801
110 -295.555499 0.552E-03 0.526087 0.384E-02 0.010205 0.851E-04 22128.1337
111 -295.555540 0.549E-03 0.526352 0.382E-02 0.010212 0.846E-04 22149.4300
112 -295.555444 0.552E-03 0.525767 0.383E-02 0.010196 0.854E-04 22236.4591
113 -295.555369 0.552E-03 0.525239 0.383E-02 0.010185 0.854E-04 22298.8099
114 -295.555364 0.548E-03 0.525297 0.380E-02 0.010182 0.846E-04 22404.8514
115 -295.555477 0.555E-03 0.525987 0.383E-02 0.010201 0.861E-04 22453.7860
116 -295.555439 0.551E-03 0.525663 0.381E-02 0.010197 0.854E-04 22471.3839
119 -295.555455 0.542E-03 0.525937 0.376E-02 0.010196 0.837E-04 22492.2698
120 -295.555485 0.538E-03 0.526043 0.373E-02 0.010202 0.833E-04 22641.1329
122 -295.555442 0.530E-03 0.525694 0.368E-02 0.010197 0.820E-04 22657.8681
123 -295.555451 0.526E-03 0.525807 0.365E-02 0.010197 0.813E-04 22812.3478
124 -295.555515 0.526E-03 0.526341 0.366E-02 0.010205 0.811E-04 22900.8166
125 -295.555482 0.523E-03 0.526099 0.364E-02 0.010200 0.806E-04 22984.0783
126 -295.555466 0.519E-03 0.526084 0.361E-02 0.010196 0.800E-04 23079.8059
128 -295.555350 0.519E-03 0.525276 0.361E-02 0.010179 0.800E-04 23156.7276
129 -295.555333 0.515E-03 0.525150 0.359E-02 0.010177 0.794E-04 23157.9192
131 -295.555423 0.520E-03 0.525817 0.363E-02 0.010190 0.798E-04 23285.0928
132 -295.555364 0.519E-03 0.525389 0.362E-02 0.010181 0.796E-04 23317.3727
133 -295.555408 0.517E-03 0.525790 0.362E-02 0.010186 0.792E-04 23325.7151
134 -295.555474 0.518E-03 0.526237 0.362E-02 0.010196 0.792E-04 23412.5849
135 -295.555508 0.515E-03 0.526485 0.360E-02 0.010201 0.788E-04 23456.5841
136 -295.555522 0.511E-03 0.526591 0.358E-02 0.010203 0.782E-04 23496.6374
137 -295.555563 0.509E-03 0.526908 0.356E-02 0.010208 0.778E-04 23596.3173
138 -295.555520 0.507E-03 0.526570 0.356E-02 0.010202 0.775E-04 23669.1376
141 -295.555497 0.499E-03 0.526448 0.351E-02 0.010197 0.761E-04 23752.1014
142 -295.555502 0.496E-03 0.526520 0.348E-02 0.010197 0.756E-04 23833.2857
143 -295.555524 0.493E-03 0.526652 0.346E-02 0.010201 0.752E-04 23848.7111
144 -295.555458 0.494E-03 0.526173 0.347E-02 0.010191 0.753E-04 23937.3721
145 -295.555454 0.491E-03 0.526113 0.345E-02 0.010191 0.748E-04 23978.8798
146 -295.555410 0.489E-03 0.525835 0.343E-02 0.010184 0.746E-04 24009.6473
147 -295.555395 0.486E-03 0.525736 0.341E-02 0.010182 0.741E-04 24106.7328
148 -295.555423 0.484E-03 0.525994 0.340E-02 0.010185 0.737E-04 24160.0459
149 -295.555396 0.481E-03 0.525864 0.338E-02 0.010180 0.733E-04 24179.8329
150 -295.555458 0.482E-03 0.526300 0.338E-02 0.010189 0.734E-04 24255.9641
151 -295.555402 0.482E-03 0.525888 0.339E-02 0.010181 0.734E-04 24312.6050
152 -295.555406 0.479E-03 0.525907 0.336E-02 0.010182 0.729E-04 24349.4121
153 -295.555472 0.480E-03 0.526346 0.337E-02 0.010191 0.731E-04 24489.6277
154 -295.555434 0.479E-03 0.526107 0.336E-02 0.010185 0.729E-04 24520.6391
155 -295.555380 0.479E-03 0.525739 0.335E-02 0.010177 0.728E-04 24617.8186
156 -295.555317 0.480E-03 0.525291 0.336E-02 0.010168 0.730E-04 24692.8036
158 -295.555272 0.475E-03 0.525042 0.333E-02 0.010160 0.723E-04 24789.4010
159 -295.555295 0.472E-03 0.525274 0.331E-02 0.010162 0.719E-04 24866.0729
161 -295.555321 0.467E-03 0.525444 0.327E-02 0.010166 0.710E-04 24935.2130
162 -295.555291 0.466E-03 0.525282 0.327E-02 0.010161 0.709E-04 24960.9278
163 -295.555324 0.465E-03 0.525502 0.326E-02 0.010165 0.706E-04 25037.8625
165 -295.555286 0.460E-03 0.525261 0.323E-02 0.010160 0.699E-04 25102.4812
166 -295.555328 0.459E-03 0.525539 0.322E-02 0.010166 0.697E-04 25131.0794
167 -295.555259 0.461E-03 0.525013 0.324E-02 0.010156 0.700E-04 25177.2544
168 -295.555265 0.459E-03 0.524990 0.322E-02 0.010159 0.696E-04 25206.9524
169 -295.555251 0.456E-03 0.524876 0.320E-02 0.010157 0.692E-04 25318.0643
170 -295.555252 0.453E-03 0.524864 0.319E-02 0.010157 0.688E-04 25378.1235
171 -295.555227 0.452E-03 0.524743 0.317E-02 0.010153 0.685E-04 25439.0425
172 -295.555225 0.449E-03 0.524679 0.315E-02 0.010153 0.681E-04 25550.0271
174 -295.555198 0.445E-03 0.524552 0.312E-02 0.010148 0.676E-04 25607.1762
175 -295.555233 0.444E-03 0.524776 0.311E-02 0.010154 0.674E-04 25722.8982
177 -295.555265 0.446E-03 0.524988 0.312E-02 0.010159 0.681E-04 25818.9536
179 -295.555222 0.445E-03 0.524658 0.311E-02 0.010153 0.678E-04 25850.8172
180 -295.555197 0.443E-03 0.524525 0.309E-02 0.010148 0.675E-04 25857.3407
181 -295.555217 0.441E-03 0.524698 0.308E-02 0.010151 0.672E-04 25943.7555
182 -295.555179 0.440E-03 0.524371 0.308E-02 0.010146 0.670E-04 26027.8629
185 -295.555153 0.441E-03 0.524193 0.309E-02 0.010142 0.671E-04 26067.4784
186 -295.555068 0.447E-03 0.523550 0.314E-02 0.010131 0.678E-04 26112.8714
188 -295.555135 0.447E-03 0.523833 0.312E-02 0.010144 0.680E-04 26200.5320
189 -295.555135 0.444E-03 0.523900 0.310E-02 0.010143 0.676E-04 26237.7688
190 -295.555147 0.442E-03 0.523934 0.309E-02 0.010146 0.674E-04 26281.7594
191 -295.555185 0.441E-03 0.524162 0.308E-02 0.010152 0.673E-04 26372.2296
192 -295.555192 0.439E-03 0.524252 0.306E-02 0.010152 0.669E-04 26407.0437
193 -295.555176 0.437E-03 0.524136 0.305E-02 0.010150 0.666E-04 26452.0636
194 -295.555164 0.435E-03 0.524076 0.303E-02 0.010148 0.663E-04 26546.5366
195 -295.555148 0.433E-03 0.524026 0.302E-02 0.010144 0.660E-04 26579.5076
197 -295.555148 0.429E-03 0.523984 0.300E-02 0.010145 0.654E-04 26663.6941
198 -295.555121 0.428E-03 0.523810 0.299E-02 0.010141 0.652E-04 26718.0160
199 -295.555140 0.426E-03 0.523895 0.297E-02 0.010145 0.649E-04 26765.7279
201 -295.555166 0.423E-03 0.524100 0.295E-02 0.010148 0.644E-04 26789.0600
203 -295.555116 0.420E-03 0.523819 0.293E-02 0.010140 0.641E-04 26886.7081
204 -295.555076 0.419E-03 0.523489 0.293E-02 0.010134 0.639E-04 26906.2709
206 -295.555134 0.418E-03 0.523880 0.292E-02 0.010143 0.636E-04 26936.6107
207 -295.555137 0.416E-03 0.523893 0.290E-02 0.010144 0.633E-04 27004.3521
208 -295.555129 0.414E-03 0.523858 0.289E-02 0.010142 0.630E-04 27047.0850
209 -295.555183 0.415E-03 0.524200 0.290E-02 0.010151 0.633E-04 27054.1543
210 -295.555164 0.414E-03 0.524062 0.289E-02 0.010148 0.631E-04 27073.8947
212 -295.555162 0.411E-03 0.524076 0.287E-02 0.010148 0.626E-04 27107.6072
213 -295.555170 0.409E-03 0.524142 0.286E-02 0.010149 0.623E-04 27124.7144
214 -295.555166 0.407E-03 0.524127 0.284E-02 0.010148 0.621E-04 27175.4423
215 -295.555176 0.406E-03 0.524206 0.283E-02 0.010149 0.618E-04 27245.7523
216 -295.555167 0.404E-03 0.524126 0.282E-02 0.010149 0.615E-04 27291.2149
217 -295.555149 0.402E-03 0.523987 0.281E-02 0.010146 0.613E-04 27345.3009
218 -295.555125 0.401E-03 0.523835 0.280E-02 0.010142 0.611E-04 27449.2243
219 -295.555077 0.402E-03 0.523490 0.281E-02 0.010135 0.612E-04 27461.7393
221 -295.555062 0.400E-03 0.523309 0.280E-02 0.010135 0.607E-04 27552.3546
222 -295.555062 0.398E-03 0.523292 0.278E-02 0.010135 0.604E-04 27563.6846
223 -295.555058 0.396E-03 0.523293 0.277E-02 0.010134 0.602E-04 27584.2102
224 -295.555047 0.394E-03 0.523202 0.276E-02 0.010132 0.599E-04 27633.5635
226 -295.554991 0.394E-03 0.522739 0.277E-02 0.010125 0.598E-04 27716.8973
227 -295.554994 0.392E-03 0.522706 0.275E-02 0.010127 0.595E-04 27752.1934
228 -295.554968 0.392E-03 0.522533 0.275E-02 0.010123 0.594E-04 27804.0854
229 -295.554955 0.390E-03 0.522427 0.274E-02 0.010121 0.591E-04 27912.7059
230 -295.554951 0.389E-03 0.522383 0.273E-02 0.010121 0.590E-04 27921.7241
231 -295.554927 0.388E-03 0.522304 0.272E-02 0.010116 0.590E-04 27972.3368
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