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Ec/output/triazine.nofci.out

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Added outputs in output
2021-06-21 14:01:29 +02:00
Master : irene4768
Slaves : irene4795,irene4769,irene4794,irene4788,irene4774,irene4787,irene4777,irene4783,irene4776
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 triazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 12/05/2021 09:55:12
===============
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 : triazine
Task server running : tcp://10.131.5.49:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000280 s ] [ CPU TIME: 0.021565 s ] <<<<< ..
* mo_num 99
MO map initialized: 12253725
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016281 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039322 s ] [ CPU TIME: 0.688300 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078445 s ] [ CPU TIME: 5.658481 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082763 s ] [ CPU TIME: 6.207756 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088383 s ] [ CPU TIME: 6.922132 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112294 s ] [ CPU TIME: 9.954213 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116150 s ] [ CPU TIME: 10.444398 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016731 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120143 s ] [ CPU TIME: 10.951842 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016850 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131833 s ] [ CPU TIME: 12.393231 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016891 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136174 s ] [ CPU TIME: 12.919013 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141485 s ] [ CPU TIME: 13.537976 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016918 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.142753 s ] [ CPU TIME: 13.699583 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017094 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.146132 s ] [ CPU TIME: 14.121210 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019569 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.209708 s ] [ CPU TIME: 18.187908 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019569 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212611 s ] [ CPU TIME: 18.520196 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019802 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216855 s ] [ CPU TIME: 19.063368 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019814 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233077 s ] [ CPU TIME: 21.124321 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019829 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.237297 s ] [ CPU TIME: 21.661260 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -1.118759 -0.645916
C 6.000000 0.000000 0.000000 1.291831
C 6.000000 0.000000 1.118759 -0.645916
N 7.000000 0.000000 -1.188663 0.686275
N 7.000000 0.000000 1.188663 0.686275
N 7.000000 0.000000 0.000000 -1.372550
H 1.000000 0.000000 2.054778 -1.186327
H 1.000000 0.000000 -2.054778 -1.186327
H 1.000000 0.000000 0.000000 2.372653
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0808 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 93.1132259368896 MB
Number of AO integrals : 8083149
cpu time : 307.905829000000 s
wall time : 2.79506516456604 s ( x 110.160518940103 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.141464 GB ] [ VIRT MEM : 8.921726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.885110 s ] [ CPU TIME: 314.874562 s ] <<<<< ..
Read mo_coef
Buffers : 34.05917 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.887943 GB ] [ VIRT MEM : 11.714157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.956607 s ] [ CPU TIME: 321.350875 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.902546 GB ] [ VIRT MEM : 11.714157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.957447 s ] [ CPU TIME: 321.466519 s ] <<<<< ..
80.00000 % in 2.65718889236450 s 96.0548782348633 MB
Molecular integrals provided:
Size of MO map 98.5288810729980 MB
Number of MO integrals: 6410921
cpu time : 310.136614000000 s
wall time : 3.12535905838013 s ( x 99.2323148178513 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.378281 GB ] [ VIRT MEM : 9.243359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.109393 s ] [ CPU TIME: 637.729999 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.378281 GB ] [ VIRT MEM : 9.243359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.153454 s ] [ CPU TIME: 643.326283 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.378281 GB ] [ VIRT MEM : 9.243359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.159255 s ] [ CPU TIME: 644.063856 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.378281 GB ] [ VIRT MEM : 9.243359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.208015 s ] [ CPU TIME: 648.821026 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.381344 GB ] [ VIRT MEM : 9.246346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.211826 s ] [ CPU TIME: 648.823666 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.382088 GB ] [ VIRT MEM : 9.250256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.214471 s ] [ CPU TIME: 648.824396 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.382088 GB ] [ VIRT MEM : 9.250256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.215892 s ] [ CPU TIME: 648.824624 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.238625 GB ] [ VIRT MEM : 11.374104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.409742 s ] [ CPU TIME: 673.606496 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.238625 GB ] [ VIRT MEM : 11.374104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.410454 s ] [ CPU TIME: 673.701496 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.238625 GB ] [ VIRT MEM : 11.374104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.430266 s ] [ CPU TIME: 675.863577 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.243191 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.465105 s ] [ CPU TIME: 680.290045 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.243191 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.584376 s ] [ CPU TIME: 695.496371 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.243191 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.585568 s ] [ CPU TIME: 695.646847 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.243790 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.646847 s ] [ CPU TIME: 703.491517 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.243790 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.647858 s ] [ CPU TIME: 703.620804 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.243790 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.648112 s ] [ CPU TIME: 703.654313 s ] <<<<< ..
* Nuclear repulsion energy 212.1077264149157
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.243790 GB ] [ VIRT MEM : 11.434212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.648843 s ] [ CPU TIME: 703.746013 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.249409 GB ] [ VIRT MEM : 11.437199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.825159 s ] [ CPU TIME: 726.142692 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.437332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.703234 s ] [ CPU TIME: 773.621327 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.704257 s ] [ CPU TIME: 773.751638 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.705570 s ] [ CPU TIME: 773.917212 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.706384 s ] [ CPU TIME: 774.022799 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.708562 s ] [ CPU TIME: 774.298111 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.709469 s ] [ CPU TIME: 774.415264 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.716212 s ] [ CPU TIME: 775.271612 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.716928 s ] [ CPU TIME: 775.363124 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.717689 s ] [ CPU TIME: 775.459706 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.249622 GB ] [ VIRT MEM : 11.440319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.721207 s ] [ CPU TIME: 775.907435 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.296661 GB ] [ VIRT MEM : 11.510700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.735445 s ] [ CPU TIME: 777.616325 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.296913 GB ] [ VIRT MEM : 11.510700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.735955 s ] [ CPU TIME: 777.681940 s ] <<<<< ..
* Energy of state 1 -278.7138523894473
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.297031 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.895207 s ] [ CPU TIME: 855.203750 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.297031 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.991264 s ] [ CPU TIME: 867.404144 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.297031 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.992096 s ] [ CPU TIME: 867.510296 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.297031 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.992938 s ] [ CPU TIME: 867.617727 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.297760 GB ] [ VIRT MEM : 11.510895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.993525 s ] [ CPU TIME: 867.692865 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.297981 GB ] [ VIRT MEM : 11.513977 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.994661 s ] [ CPU TIME: 867.837573 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7138523894473
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 93
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
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.300716 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.125145 s ] [ CPU TIME: 882.492254 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.301178 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.331455 s ] [ CPU TIME: 893.205334 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.301178 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.332115 s ] [ CPU TIME: 893.205585 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.301178 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.332975 s ] [ CPU TIME: 893.205816 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.301178 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.333715 s ] [ CPU TIME: 893.206036 s ] <<<<< ..
Overlap of perturbed states:
0.557463947851577
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.4737454584698536E-02
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.71385239
# PT2 -1.14519546 0.00000000
# rPT2 -0.73529501 0.00000000
#
# E+PT2 -279.85904785 0.00000000
# E+rPT2 -279.44914740 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -278.713852389447
Variance = 2.93581937426407 +/- 0.000000000000000E+000
PT norm = 0.746635083458832 +/- 0.000000000000000E+000
PT2 = -1.14519546308584 +/- 0.000000000000000E+000
rPT2 = -0.735295006131964 +/- 0.000000000000000E+000
E+PT2 = -279.859047852533 +/- 0.000000000000000E+000
E+rPT2 = -279.449147395579 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.301498 GB ] [ VIRT MEM : 11.517467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.641611 s ] [ CPU TIME: 893.515659 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 = 212.107726414916
Ven = -1076.18408306770
Vee = 306.809372220523
Vecp = 0.000000000000000E+000
T = 278.553132042817
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.318501 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.648514 s ] [ CPU TIME: 972.251082 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.318504 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.799878 s ] [ CPU TIME: 989.809614 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
Starting slaves
.. >>>>> [ RES MEM : 1.318733 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.000352 s ] [ CPU TIME: 1015.264971 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.318733 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.527493 s ] [ CPU TIME: 1094.040178 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.320553 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.531575 s ] [ CPU TIME: 1094.559223 s ] <<<<< ..
* Energy of state 1 -278.7441159391292
* S^2 of state 1 0.2423306175445619E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.320751 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.750561 s ] [ CPU TIME: 1195.281578 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 1.320751 GB ] [ VIRT MEM : 11.564388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.750984 s ] [ CPU TIME: 1195.338466 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7441159391292
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.466723931557281
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3556667345119720E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.74411594
# PT2 -1.06575207 0.00000000
# rPT2 -0.72662077 0.00000000
#
# E+PT2 -279.80986801 0.00000000
# E+rPT2 -279.47073671 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.423306175445619E-002
E = -278.744115939129
Variance = 2.87825485750342 +/- 0.000000000000000E+000
PT norm = 0.683171963386438 +/- 0.000000000000000E+000
PT2 = -1.06575207398336 +/- 0.000000000000000E+000
rPT2 = -0.726620770993905 +/- 0.000000000000000E+000
E+PT2 = -279.809868013113 +/- 0.000000000000000E+000
E+rPT2 = -279.470736710123 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.24503070189
Vee = 306.785853928956
Vecp = 0.000000000000000E+000
T = 278.607334418892
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7353 -281.27922404
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.329315 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.180504 s ] [ CPU TIME: 1274.022088 s ] <<<<< ..
* Energy of state 1 -278.7631156420534
* S^2 of state 1 0.4150898882700246E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.331478 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.469877 s ] [ CPU TIME: 1426.608681 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
.. >>>>> [ RES MEM : 1.332005 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.470654 s ] [ CPU TIME: 1426.707548 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7631156420534
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.424506956126181
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6037288242748359E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.76311564
# PT2 -1.01533213 0.00000000
# rPT2 -0.71276039 0.00000000
#
# E+PT2 -279.77844777 0.00000000
# E+rPT2 -279.47587603 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 4.150898882700246E-002
E = -278.763115642053
Variance = 2.82824386073026 +/- 0.000000000000000E+000
PT norm = 0.651541983394916 +/- 0.000000000000000E+000
PT2 = -1.01533212866356 +/- 0.000000000000000E+000
rPT2 = -0.712760386530275 +/- 0.000000000000000E+000
E+PT2 = -279.778447770717 +/- 0.000000000000000E+000
E+rPT2 = -279.475876028584 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.30404212426
Vee = 306.773225427440
Vecp = 0.000000000000000E+000
T = 278.659974639848
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7266 -279.74016182
-0.7353 -280.27025184
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.342140 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.749423 s ] [ CPU TIME: 1575.606343 s ] <<<<< ..
* Energy of state 1 -278.7817113701016
* S^2 of state 1 0.2504994300212105E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.342159 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.663728 s ] [ CPU TIME: 1720.614330 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
.. >>>>> [ RES MEM : 1.342159 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.664931 s ] [ CPU TIME: 1720.722313 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7817113701016
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.387369605301783
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8400913784084407E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.78171137
# PT2 -0.97406639 0.00000000
# rPT2 -0.70209582 0.00000000
#
# E+PT2 -279.75577776 0.00000000
# E+rPT2 -279.48380719 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.504994300212105E-002
E = -278.781711370102
Variance = 2.78777967466012 +/- 0.000000000000000E+000
PT norm = 0.622390235545018 +/- 0.000000000000000E+000
PT2 = -0.974066393815863 +/- 0.000000000000000E+000
rPT2 = -0.702095815054261 +/- 0.000000000000000E+000
E+PT2 = -279.755777763917 +/- 0.000000000000000E+000
E+rPT2 = -279.483807185156 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.33682065987
Vee = 306.758025854558
Vecp = 0.000000000000000E+000
T = 278.689357020294
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7128 -280.00595023
-0.7266 -279.85158621
-0.7353 -280.14028364
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.342751 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.433708 s ] [ CPU TIME: 1888.923823 s ] <<<<< ..
* Energy of state 1 -278.7984006613040
* S^2 of state 1 0.1418408301236065E-01
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.342838 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.700474 s ] [ CPU TIME: 1977.960673 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 21
* Number of unique alpha determinants 21
.. >>>>> [ RES MEM : 1.342838 GB ] [ VIRT MEM : 11.566658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.701401 s ] [ CPU TIME: 1978.081635 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.7984006613040
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.364593665474306
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1051973355394029
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.79840066
# PT2 -0.94112307 0.00000000
# rPT2 -0.68967276 0.00000000
#
# E+PT2 -279.73952374 0.00000000
# E+rPT2 -279.48807342 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.418408301236065E-002
E = -278.798400661304
Variance = 2.74639386933691 +/- 0.000000000000000E+000
PT norm = 0.603815920189511 +/- 0.000000000000000E+000
PT2 = -0.941123074601327 +/- 0.000000000000000E+000
rPT2 = -0.689672756376318 +/- 0.000000000000000E+000
E+PT2 = -279.739523735905 +/- 0.000000000000000E+000
E+rPT2 = -279.488073417680 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.36043089211
Vee = 306.742780859971
Vecp = 0.000000000000000E+000
T = 278.711522955916
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7021 -279.72491560
-0.7128 -279.84966195
-0.7266 -279.82672856
-0.7353 -280.02152110
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.344585 GB ] [ VIRT MEM : 11.724903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.427919 s ] [ CPU TIME: 2088.560455 s ] <<<<< ..
* Energy of state 1 -278.8177522543675
* S^2 of state 1 0.2582835182979337E-01
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.344589 GB ] [ VIRT MEM : 11.724903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.934086 s ] [ CPU TIME: 2188.080854 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 35
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 1.344589 GB ] [ VIRT MEM : 11.724903 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.934586 s ] [ CPU TIME: 2188.143430 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8177522543675
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.342982623402432
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1296537157739017
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.81775225
# PT2 -0.90542681 0.00000000
# rPT2 -0.67419101 0.00000000
#
# E+PT2 -279.72317906 0.00000000
# E+rPT2 -279.49194326 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.582835182979337E-002
E = -278.817752254368
Variance = 2.69359741760132 +/- 0.000000000000000E+000
PT norm = 0.585647183381285 +/- 0.000000000000000E+000
PT2 = -0.905426806380964 +/- 0.000000000000000E+000
rPT2 = -0.674191006349043 +/- 0.000000000000000E+000
E+PT2 = -279.723179060748 +/- 0.000000000000000E+000
E+rPT2 = -279.491943260717 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.37913270654
Vee = 306.723100736497
Vecp = 0.000000000000000E+000
T = 278.730553300756
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6897 -279.66046512
-0.7021 -279.68757178
-0.7128 -279.76343050
-0.7266 -279.77823184
-0.7353 -279.91739997
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.348286 GB ] [ VIRT MEM : 11.902790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.025805 s ] [ CPU TIME: 2311.587208 s ] <<<<< ..
* Energy of state 1 -278.8451858474272
* S^2 of state 1 0.3437430372183138E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.348537 GB ] [ VIRT MEM : 11.902790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.374397 s ] [ CPU TIME: 2478.606236 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 49
* Number of unique alpha determinants 49
.. >>>>> [ RES MEM : 1.348614 GB ] [ VIRT MEM : 11.902790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.375540 s ] [ CPU TIME: 2478.704841 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8451858474272
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.310945025378582
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1638207396972732
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.84518585
# PT2 -0.85560166 0.00000000
# rPT2 -0.65266021 0.00000000
#
# E+PT2 -279.70078751 0.00000000
# E+rPT2 -279.49784606 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.437430372183138E-002
E = -278.845185847427
Variance = 2.62533379393946 +/- 0.000000000000000E+000
PT norm = 0.557624448332910 +/- 0.000000000000000E+000
PT2 = -0.855601657650811 +/- 0.000000000000000E+000
rPT2 = -0.652660211593332 +/- 0.000000000000000E+000
E+PT2 = -279.700787505078 +/- 0.000000000000000E+000
E+rPT2 = -279.497846059021 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.39923081358
Vee = 306.694443736437
Vecp = 0.000000000000000E+000
T = 278.751874814797
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6742 -279.67677682
-0.6897 -279.67052651
-0.7021 -279.68031531
-0.7128 -279.72220771
-0.7266 -279.74098923
-0.7353 -279.83659360
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.357441 GB ] [ VIRT MEM : 12.116257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.368178 s ] [ CPU TIME: 2719.787084 s ] <<<<< ..
* Energy of state 1 -278.8796866445418
* S^2 of state 1 0.2973248137413845E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.357681 GB ] [ VIRT MEM : 12.116257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.656691 s ] [ CPU TIME: 2878.155229 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 104
* Number of unique alpha determinants 105
.. >>>>> [ RES MEM : 1.357681 GB ] [ VIRT MEM : 12.116257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.658087 s ] [ CPU TIME: 2878.292010 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.8796866445418
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.279929297555287
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2059223920473655
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.87968664
# PT2 -0.80138978 0.00000000
# rPT2 -0.62612035 0.00000000
#
# E+PT2 -279.68107642 0.00000000
# E+rPT2 -279.50580699 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.973248137413845E-002
E = -278.879686644542
Variance = 2.54089539466954 +/- 0.000000000000000E+000
PT norm = 0.529083450464374 +/- 0.000000000000000E+000
PT2 = -0.801389778630876 +/- 0.000000000000000E+000
rPT2 = -0.626120349117377 +/- 0.000000000000000E+000
E+PT2 = -279.681076423173 +/- 0.000000000000000E+000
E+rPT2 = -279.505806993659 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41371518455
Vee = 306.651052075100
Vecp = 0.000000000000000E+000
T = 278.775250049995
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6527 -279.69361894
-0.6742 -279.68656742
-0.6897 -279.68074451
-0.7021 -279.68378581
-0.7128 -279.70715375
-0.7266 -279.72127798
-0.7353 -279.78542388
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.380802 GB ] [ VIRT MEM : 12.649651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.437417 s ] [ CPU TIME: 3145.771879 s ] <<<<< ..
* Energy of state 1 -278.9232887757142
* S^2 of state 1 0.2663137534612235E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.380901 GB ] [ VIRT MEM : 12.649651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.461379 s ] [ CPU TIME: 3196.920190 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 184
* Number of unique alpha determinants 183
.. >>>>> [ RES MEM : 1.380913 GB ] [ VIRT MEM : 12.649651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.462179 s ] [ CPU TIME: 3197.023613 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9232887757142
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.243901804101376
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2585268501622651
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.92328878
# PT2 -0.73481590 0.00000000
# rPT2 -0.59073465 0.00000000
#
# E+PT2 -279.65810467 0.00000000
# E+rPT2 -279.51402343 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.663137534612235E-002
E = -278.923288775714
Variance = 2.42786498235082 +/- 0.000000000000000E+000
PT norm = 0.493864155513817 +/- 0.000000000000000E+000
PT2 = -0.734815896040539 +/- 0.000000000000000E+000
rPT2 = -0.590734649324982 +/- 0.000000000000000E+000
E+PT2 = -279.658104671755 +/- 0.000000000000000E+000
E+rPT2 = -279.514023425039 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.42207755447
Vee = 306.589917486286
Vecp = 0.000000000000000E+000
T = 278.801144877555
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6261 -279.65118987
-0.6527 -279.66771065
-0.6742 -279.67192731
-0.6897 -279.67194490
-0.7021 -279.67509489
-0.7128 -279.69001407
-0.7266 -279.70097199
=========== ===================
* Number of unique alpha determinants 309
* Number of unique beta determinants 308
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.385880 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.015851 s ] [ CPU TIME: 3417.060974 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.016724 s ] [ CPU TIME: 3417.176886 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.017401 s ] [ CPU TIME: 3417.263475 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.018101 s ] [ CPU TIME: 3417.352312 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.022199 s ] [ CPU TIME: 3417.873118 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.385918 GB ] [ VIRT MEM : 12.649662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.022446 s ] [ CPU TIME: 3417.905673 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.3558389842510223E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -278.9232887757 0.026631 0.232E-01
1 -278.9750089074 0.040055 0.212E-03
2 -278.9754284497 0.041101 0.421E-05
3 -278.9754366412 0.041159 0.728E-07
4 -278.9754367817 0.041159 0.145E-08
5 -278.9754367844 0.041161 0.292E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.387558 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.037593 s ] [ CPU TIME: 3419.836754 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.387558 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 71.037873 s ] [ CPU TIME: 3419.875083 s ] <<<<< ..
* Energy of state 1 -278.9754367844166
* S^2 of state 1 0.4116084322299732E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.388023 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.235074 s ] [ CPU TIME: 3538.481414 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 69
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.388283 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.240251 s ] [ CPU TIME: 3538.613291 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -278.9754367844166
.. >>>>> [ RES MEM : 1.388317 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.242391 s ] [ CPU TIME: 3538.891105 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 69
.. >>>>> [ RES MEM : 1.388317 GB ] [ VIRT MEM : 12.650719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.246675 s ] [ CPU TIME: 3539.436494 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3396899849176407E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.636115 0.191E-03 2.292666 0.848E-03 0.207674 0.126E-03 1.3738
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.207782532337512
-------
.. >>>>> [ RES MEM : 1.410965 GB ] [ VIRT MEM : 12.682045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.026062 s ] [ CPU TIME: 3758.979105 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 69
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.410965 GB ] [ VIRT MEM : 12.682045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.030874 s ] [ CPU TIME: 3759.600644 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3204698236506042
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -278.97543678
# PT2 -0.66103982 0.00024250
# rPT2 -0.54731692 0.00020078
#
# E+PT2 -279.63647660 0.00024250
# E+rPT2 -279.52275371 0.00020078
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.116084322299732E-002
E = -278.975436784417
Variance = 2.29386415565266 +/- 1.240412354040466E-003
PT norm = 0.455831692993711 +/- 7.675196363307111E-005
PT2 = -0.661039818549359 +/- 2.424959336692644E-004
rPT2 = -0.547316922418143 +/- 2.007778115485275E-004
E+PT2 = -279.636476602966 +/- 2.424959336692644E-004
E+rPT2 = -279.522753706835 +/- 2.007778115485275E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41549747371
Vee = 306.504589182096
Vecp = 0.000000000000000E+000
T = 278.827745092278
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5907 -279.63280624
-0.6261 -279.64035012
-0.6527 -279.65139607
-0.6742 -279.65716364
-0.6897 -279.65955245
-0.7021 -279.66299529
-0.7128 -279.67339323
=========== ===================
* Number of unique alpha determinants 533
* Number of unique beta determinants 536
.. >>>>> [ RES MEM : 1.412022 GB ] [ VIRT MEM : 12.682045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.321029 s ] [ CPU TIME: 3883.103076 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.6542805582284927E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -278.9754367844 0.041161 0.256E-01
1 -279.0361274750 0.046632 0.404E-03
2 -279.0366756653 0.046296 0.779E-05
3 -279.0366892242 0.046239 0.171E-06
4 -279.0366895400 0.046232 0.328E-08
5 -279.0366895463 0.046231 0.709E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.414394 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.351217 s ] [ CPU TIME: 3886.956180 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.414394 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.351465 s ] [ CPU TIME: 3886.989779 s ] <<<<< ..
* Energy of state 1 -279.0366895463133
* S^2 of state 1 0.4623062936257043E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.414509 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.928365 s ] [ CPU TIME: 3988.052001 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 88
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.414509 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.932714 s ] [ CPU TIME: 3988.215913 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.0366895463133
.. >>>>> [ RES MEM : 1.414730 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.934723 s ] [ CPU TIME: 3988.474665 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 88
.. >>>>> [ RES MEM : 1.414730 GB ] [ VIRT MEM : 12.683270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.937061 s ] [ CPU TIME: 3988.772930 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.5852319747209549E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.615735 0.296E-03 2.127826 0.111E-02 0.170705 0.131E-03 2.6036
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.170656799757850
-------
.. >>>>> [ RES MEM : 1.465637 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.946956 s ] [ CPU TIME: 4365.308256 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 88
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.465637 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.949350 s ] [ CPU TIME: 4365.616338 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3925082474838821
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.03668955
# PT2 -0.57864942 0.00023622
# rPT2 -0.49429467 0.00020179
#
# E+PT2 -279.61533896 0.00023622
# E+rPT2 -279.53098422 0.00020179
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.623062936257043E-002
E = -279.036689546313
Variance = 2.12493407389121 +/- 1.417038428225102E-003
PT norm = 0.413106281431122 +/- 6.708564489745122E-005
PT2 = -0.578649417887947 +/- 2.362227480738492E-004
rPT2 = -0.494294671168904 +/- 2.017865083282409E-004
E+PT2 = -279.615338964201 +/- 2.362227480738492E-004
E+rPT2 = -279.530984217482 +/- 2.017865083282409E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.39463276097
Vee = 306.399102173979
Vecp = 0.000000000000000E+000
T = 278.851114625758
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5473 -279.60771234
-0.5907 -279.61787147
-0.6261 -279.62592040
-0.6527 -279.63490381
-0.6742 -279.64091229
-0.6897 -279.64438415
-0.7021 -279.64802649
=========== ===================
* Number of unique alpha determinants 998
* Number of unique beta determinants 995
.. >>>>> [ RES MEM : 1.471512 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.986500 s ] [ CPU TIME: 4458.862133 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1255362853407860E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.0366895463 0.046231 0.257E-01
1 -279.1042106607 0.046352 0.296E-03
2 -279.1047721339 0.046145 0.621E-05
3 -279.1047852541 0.046029 0.138E-06
4 -279.1047855454 0.046003 0.331E-08
5 -279.1047855524 0.046002 0.784E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.476608 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.027902 s ] [ CPU TIME: 4464.147007 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.476608 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.028161 s ] [ CPU TIME: 4464.182786 s ] <<<<< ..
* Energy of state 1 -279.1047855523510
* S^2 of state 1 0.4600180863172744E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.476780 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.059832 s ] [ CPU TIME: 4615.225260 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.476864 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.062751 s ] [ CPU TIME: 4615.599915 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -279.1047855523510
.. >>>>> [ RES MEM : 1.477753 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.065675 s ] [ CPU TIME: 4615.975157 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.477753 GB ] [ VIRT MEM : 12.757572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.066774 s ] [ CPU TIME: 4616.115027 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1076308205723762
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.600002 0.622E-03 1.940979 0.392E-02 0.136225 0.121E-03 4.3348
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.136390682150397
-------
.. >>>>> [ RES MEM : 1.591908 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.788271 s ] [ CPU TIME: 5215.963162 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.591908 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.789575 s ] [ CPU TIME: 5216.130078 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4704801143897115
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.10478555
# PT2 -0.49556708 0.00025784
# rPT2 -0.43608865 0.00022689
#
# E+PT2 -279.60035263 0.00025784
# E+rPT2 -279.54087420 0.00022689
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.600180863172744E-002
E = -279.104785552351
Variance = 1.94045443077455 +/- 1.661161438862067E-003
PT norm = 0.369311091290793 +/- 7.338703013464122E-005
PT2 = -0.495567076757508 +/- 2.578390445173722E-004
rPT2 = -0.436088648509283 +/- 2.268929590565301E-004
E+PT2 = -279.600352629108 +/- 2.578390445173722E-004
E+rPT2 = -279.540874200860 +/- 2.268929590565301E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.37835686709
Vee = 306.289100263041
Vecp = 0.000000000000000E+000
T = 278.876744636779
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4943 -279.61497151
-0.5473 -279.61183876
-0.5907 -279.61574574
-0.6261 -279.62069826
-0.6527 -279.62686431
-0.6742 -279.63159807
-0.6897 -279.63473397
=========== ===================
* Number of unique alpha determinants 1835
* Number of unique beta determinants 1836
.. >>>>> [ RES MEM : 1.593063 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.730962 s ] [ CPU TIME: 5362.453339 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2412386611104012E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.1047855524 0.046002 0.255E-01
1 -279.1779150596 0.038577 0.321E-03
2 -279.1785718953 0.038401 0.903E-05
3 -279.1785912971 0.038272 0.267E-06
4 -279.1785918919 0.038244 0.789E-08
5 -279.1785919099 0.038242 0.270E-09
6 -279.1785919105 0.038242 0.871E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.601318 GB ] [ VIRT MEM : 12.861347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.801078 s ] [ CPU TIME: 5371.423508 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.598930 GB ] [ VIRT MEM : 12.856453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.801770 s ] [ CPU TIME: 5371.515142 s ] <<<<< ..
* Energy of state 1 -279.1785919105108
* S^2 of state 1 0.3824229463084632E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.594330 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.893409 s ] [ CPU TIME: 5532.877432 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.594425 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.898136 s ] [ CPU TIME: 5533.312538 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -279.1785919105108
.. >>>>> [ RES MEM : 1.595245 GB ] [ VIRT MEM : 12.855293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.902891 s ] [ CPU TIME: 5533.923589 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.591553 GB ] [ VIRT MEM : 12.851559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.904515 s ] [ CPU TIME: 5534.131663 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10603
* Number of fragmented tasks 363
* Number of threads for PT2 128
* Memory (Gb) 0.2059116691350937
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.590622 0.182E-02 1.726801 0.100E-01 0.105377 0.350E-03 6.0219
20 -279.592092 0.362E-03 1.738387 0.211E-02 0.105484 0.929E-04 7.0400
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.105488834054163
-------
.. >>>>> [ RES MEM : 1.839325 GB ] [ VIRT MEM : 13.102074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.477279 s ] [ CPU TIME: 6499.574509 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.839325 GB ] [ VIRT MEM : 13.102074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.479172 s ] [ CPU TIME: 6499.818365 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5522005850759742
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.17859191
# PT2 -0.41352198 0.00032433
# rPT2 -0.37406256 0.00029338
#
# E+PT2 -279.59211389 0.00032433
# E+rPT2 -279.55265447 0.00029338
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.824229463084632E-002
E = -279.178591910511
Variance = 1.73847662186227 +/- 1.824104021088714E-003
PT norm = 0.324790446371446 +/- 1.270442952065256E-004
PT2 = -0.413521982716786 +/- 3.243330426344743E-004
rPT2 = -0.374062559456412 +/- 2.933842772930112E-004
E+PT2 = -279.592113893228 +/- 3.243330426344743E-004
E+rPT2 = -279.552654469967 +/- 2.933842772930112E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.38782317359
Vee = 306.191348262535
Vecp = 0.000000000000000E+000
T = 278.910156585627
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4361 -279.62369809
-0.4943 -279.61992003
-0.5473 -279.61671154
-0.5907 -279.61780182
-0.6261 -279.62043646
-0.6527 -279.62435913
-0.6742 -279.62769330
=========== ===================
* Number of unique alpha determinants 3314
* Number of unique beta determinants 3312
.. >>>>> [ RES MEM : 1.840534 GB ] [ VIRT MEM : 13.098164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.184791 s ] [ CPU TIME: 6616.187324 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.4622505232691765E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.1785919105 0.038242 0.225E-01
1 -279.2509001666 0.030643 0.235E-03
2 -279.2515317711 0.030476 0.560E-05
3 -279.2515454221 0.030427 0.191E-06
4 -279.2515458695 0.030413 0.624E-08
5 -279.2515458852 0.030412 0.217E-09
6 -279.2515458857 0.030412 0.776E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.854584 GB ] [ VIRT MEM : 13.124550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.312304 s ] [ CPU TIME: 6632.504727 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.847336 GB ] [ VIRT MEM : 13.108910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 114.313750 s ] [ CPU TIME: 6632.693020 s ] <<<<< ..
* Energy of state 1 -279.2515458857314
* S^2 of state 1 0.3041206991444833E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.848240 GB ] [ VIRT MEM : 13.108910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.856760 s ] [ CPU TIME: 6766.605502 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.848240 GB ] [ VIRT MEM : 13.108910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.862936 s ] [ CPU TIME: 6767.395598 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -279.2515458857314
.. >>>>> [ RES MEM : 1.839748 GB ] [ VIRT MEM : 13.097988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.869766 s ] [ CPU TIME: 6768.269434 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.836018 GB ] [ VIRT MEM : 13.094254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.871438 s ] [ CPU TIME: 6768.483870 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21458
* Number of fragmented tasks 489
* Number of threads for PT2 128
* Memory (Gb) 0.4024070486426353
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.586703 0.149E-03 1.522464 0.197E-02 0.078998 0.132E-03 7.9687
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.952930473737987E-002
-------
.. >>>>> [ RES MEM : 2.245304 GB ] [ VIRT MEM : 13.493767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.649324 s ] [ CPU TIME: 7886.277664 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.245304 GB ] [ VIRT MEM : 13.493767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 126.650611 s ] [ CPU TIME: 7886.443736 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6313924808546211
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.25154589
# PT2 -0.33668568 0.00045534
# rPT2 -0.31188193 0.00042180
#
# E+PT2 -279.58823156 0.00045534
# E+rPT2 -279.56342781 0.00042180
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 3.041206991444833E-002
E = -279.251545885731
Variance = 1.52497652253778 +/- 2.472504492684699E-003
PT norm = 0.282009405405883 +/- 1.793469153916192E-004
PT2 = -0.336685678313253 +/- 4.553402733590689E-004
rPT2 = -0.311881925609384 +/- 4.217951947768947E-004
E+PT2 = -279.588231564045 +/- 4.553402733590689E-004
E+rPT2 = -279.563427811341 +/- 4.217951947768947E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.42684302090
Vee = 306.106581603291
Vecp = 0.000000000000000E+000
T = 278.960989116962
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3741 -279.61746410
-0.4361 -279.62023092
-0.4943 -279.61936347
-0.5473 -279.61762899
-0.5907 -279.61813436
-0.6261 -279.61979064
-0.6527 -279.62247412
=========== ===================
* Number of unique alpha determinants 5846
* Number of unique beta determinants 5845
.. >>>>> [ RES MEM : 2.248615 GB ] [ VIRT MEM : 13.493767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.724951 s ] [ CPU TIME: 7969.541180 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.8820187672972679E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.2515458857 0.030412 0.192E-01
1 -279.3190219879 0.020909 0.365E-03
2 -279.3198624819 0.020505 0.143E-04
3 -279.3198932426 0.020495 0.458E-06
4 -279.3198943614 0.020487 0.160E-07
5 -279.3198944023 0.020487 0.574E-09
6 -279.3198944038 0.020488 0.227E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.275795 GB ] [ VIRT MEM : 13.547489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.044427 s ] [ CPU TIME: 8010.430048 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.261147 GB ] [ VIRT MEM : 13.515255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.046751 s ] [ CPU TIME: 8010.731866 s ] <<<<< ..
* Energy of state 1 -279.3198944038259
* S^2 of state 1 0.2048759389198554E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.243416 GB ] [ VIRT MEM : 13.494648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.254894 s ] [ CPU TIME: 8165.527463 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.243889 GB ] [ VIRT MEM : 13.494648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.264754 s ] [ CPU TIME: 8166.788629 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -279.3198944038259
.. >>>>> [ RES MEM : 2.246574 GB ] [ VIRT MEM : 13.498383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.272804 s ] [ CPU TIME: 8167.818402 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.242840 GB ] [ VIRT MEM : 13.494648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.274569 s ] [ CPU TIME: 8168.044398 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 53209
* Number of fragmented tasks 10353
* Number of threads for PT2 128
* Memory (Gb) 0.7953978076577186
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.591297 0.269E-02 1.327678 0.148E-01 0.059232 0.563E-03 6.6026
12 -279.589679 0.952E-03 1.319807 0.508E-02 0.058895 0.206E-03 7.7346
15 -279.590065 0.828E-03 1.321052 0.437E-02 0.058983 0.179E-03 9.0773
18 -279.589853 0.757E-03 1.319196 0.400E-02 0.058964 0.164E-03 10.1108
20 -279.589556 0.671E-03 1.317580 0.364E-02 0.058901 0.144E-03 11.1436
24 -279.589229 0.580E-03 1.316049 0.323E-02 0.058828 0.121E-03 12.5877
28 -279.589200 0.530E-03 1.315489 0.295E-02 0.058834 0.111E-03 13.9889
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.883444377172382E-002
-------
.. >>>>> [ RES MEM : 2.900291 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.807053 s ] [ CPU TIME: 10020.567807 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.900291 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.809034 s ] [ CPU TIME: 10020.822615 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7031897284004988
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.31989440
# PT2 -0.26930573 0.00052991
# rPT2 -0.25434167 0.00050046
#
# E+PT2 -279.58920013 0.00052991
# E+rPT2 -279.57423608 0.00050046
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.048759389198554E-002
E = -279.319894403826
Variance = 1.31548948582457 +/- 2.945611555059386E-003
PT norm = 0.242558124522193 +/- 2.281989271724377E-004
PT2 = -0.269305725583070 +/- 5.299051272247150E-004
rPT2 = -0.254341674628343 +/- 5.004607947368194E-004
E+PT2 = -279.589200129409 +/- 5.299051272247150E-004
E+rPT2 = -279.574236078454 +/- 5.004607947368194E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41898650554
Vee = 306.006384462834
Vecp = 0.000000000000000E+000
T = 278.984981223962
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3119 -279.62201120
-0.3741 -279.61991054
-0.4361 -279.62059245
-0.4943 -279.61997707
-0.5473 -279.61874395
-0.5907 -279.61890933
-0.6261 -279.61995274
=========== ===================
* Number of unique alpha determinants 10823
* Number of unique beta determinants 10823
.. >>>>> [ RES MEM : 2.909332 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.854369 s ] [ CPU TIME: 10154.850687 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1716988682746887
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.3198944038 0.020488 0.146E-01
1 -279.3756425644 0.013003 0.539E-03
2 -279.3765799895 0.012781 0.150E-04
3 -279.3766181276 0.012745 0.695E-06
4 -279.3766198959 0.012745 0.299E-07
5 -279.3766199732 0.012746 0.125E-08
6 -279.3766199767 0.012746 0.588E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.982723 GB ] [ VIRT MEM : 14.247517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.902959 s ] [ CPU TIME: 10288.953859 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.953445 GB ] [ VIRT MEM : 14.183056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.906718 s ] [ CPU TIME: 10289.438557 s ] <<<<< ..
* Energy of state 1 -279.3766199767334
* S^2 of state 1 0.1274607180849601E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.910355 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.935898 s ] [ CPU TIME: 10395.084019 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.910355 GB ] [ VIRT MEM : 14.140083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.951252 s ] [ CPU TIME: 10397.047474 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -279.3766199767334
.. >>>>> [ RES MEM : 2.924328 GB ] [ VIRT MEM : 14.153606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.968740 s ] [ CPU TIME: 10399.285562 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.924328 GB ] [ VIRT MEM : 14.153606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.970290 s ] [ CPU TIME: 10399.486242 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 116848
* Number of fragmented tasks 15205
* Number of threads for PT2 128
* Memory (Gb) 1.581379325687885
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.594207 0.122E-02 1.141269 0.571E-02 0.044150 0.531E-03 7.3009
5 -279.592771 0.117E-02 1.134648 0.596E-02 0.043837 0.327E-03 9.1966
6 -279.592290 0.107E-02 1.131781 0.567E-02 0.043758 0.276E-03 11.0516
7 -279.592084 0.919E-03 1.128559 0.582E-02 0.043792 0.234E-03 12.2571
8 -279.591686 0.866E-03 1.128592 0.464E-02 0.043635 0.253E-03 13.7889
9 -279.591555 0.772E-03 1.128088 0.410E-02 0.043603 0.225E-03 15.2705
11 -279.591444 0.629E-03 1.126647 0.342E-02 0.043617 0.196E-03 17.2701
12 -279.591645 0.609E-03 1.128595 0.370E-02 0.043640 0.180E-03 18.2912
14 -279.591739 0.623E-03 1.129488 0.386E-02 0.043645 0.164E-03 20.6205
15 -279.591701 0.541E-03 1.129782 0.354E-02 0.043627 0.136E-03 21.7751
17 -279.591830 0.521E-03 1.131189 0.371E-02 0.043635 0.121E-03 22.8785
19 -279.591650 0.437E-03 1.131462 0.318E-02 0.043552 0.110E-03 25.2181
20 -279.591623 0.415E-03 1.131288 0.302E-02 0.043547 0.104E-03 26.5822
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.353511991048685E-002
-------
.. >>>>> [ RES MEM : 4.004791 GB ] [ VIRT MEM : 15.266735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.507478 s ] [ CPU TIME: 13903.360417 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.004791 GB ] [ VIRT MEM : 15.266735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180.509702 s ] [ CPU TIME: 13903.647133 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7619288652702561
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.37661998
# PT2 -0.21497247 0.00039581
# rPT2 -0.20600406 0.00037930
#
# E+PT2 -279.59159245 0.00039581
# E+rPT2 -279.58262404 0.00037930
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.274607180849601E-002
E = -279.376619976733
Variance = 1.13126306708149 +/- 2.871324329302254E-003
PT norm = 0.208650712700644 +/- 2.392930822121243E-004
PT2 = -0.214972469818811 +/- 3.958096978776738E-004
rPT2 = -0.206004058432888 +/- 3.792969592739974E-004
E+PT2 = -279.591592446552 +/- 3.958096978776738E-004
E+rPT2 = -279.582624035166 +/- 3.792969592739974E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.41223975418
Vee = 305.920631997488
Vecp = 0.000000000000000E+000
T = 279.007261365045
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2543 -279.61837162
-0.3119 -279.62015180
-0.3741 -279.61961944
-0.4361 -279.62012933
-0.4943 -279.61981781
-0.5473 -279.61899079
-0.5907 -279.61907645
=========== ===================
* Number of unique alpha determinants 21212
* Number of unique beta determinants 21211
.. >>>>> [ RES MEM : 4.008232 GB ] [ VIRT MEM : 15.261822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.103493 s ] [ CPU TIME: 14017.387375 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3409761376678944
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.3766199767 0.012746 0.961E-02
1 -279.4156169849 0.006629 0.287E-03
2 -279.4163412732 0.006443 0.242E-04
3 -279.4163831518 0.006443 0.133E-05
4 -279.4163862849 0.006447 0.684E-07
5 -279.4163864669 0.006447 0.364E-08
6 -279.4163864771 0.006447 0.201E-09
7 -279.4163864777 0.006448 0.117E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.141491 GB ] [ VIRT MEM : 15.473690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.930602 s ] [ CPU TIME: 14251.446487 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.997425 GB ] [ VIRT MEM : 15.258835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.945887 s ] [ CPU TIME: 14253.420698 s ] <<<<< ..
* Energy of state 1 -279.4163864776517
* S^2 of state 1 0.6447502754579999E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.996475 GB ] [ VIRT MEM : 15.258835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.326682 s ] [ CPU TIME: 14398.930598 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.997696 GB ] [ VIRT MEM : 15.258835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.363909 s ] [ CPU TIME: 14403.479446 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -279.4163864776517
.. >>>>> [ RES MEM : 4.015022 GB ] [ VIRT MEM : 15.277340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.394901 s ] [ CPU TIME: 14407.445908 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.015022 GB ] [ VIRT MEM : 15.277340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.397297 s ] [ CPU TIME: 14407.753229 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 234369
* Number of fragmented tasks 19913
* Number of threads for PT2 128
* Memory (Gb) 3.153342361748218
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.597646 0.944E-03 1.002093 0.958E-02 0.034726 0.295E-03 6.5021
28 -279.595767 0.539E-03 0.999813 0.330E-02 0.034158 0.106E-03 7.5591
32 -279.595929 0.472E-03 1.001820 0.312E-02 0.034154 0.905E-04 8.6675
38 -279.596286 0.419E-03 1.004626 0.285E-02 0.034194 0.776E-04 9.9933
43 -279.596434 0.382E-03 1.005558 0.266E-02 0.034216 0.684E-04 11.0482
54 -279.596388 0.359E-03 1.005605 0.243E-02 0.034197 0.657E-04 12.1690
61 -279.596520 0.323E-03 1.006495 0.225E-02 0.034214 0.583E-04 13.2368
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.422641483044669E-002
-------
.. >>>>> [ RES MEM : 5.041481 GB ] [ VIRT MEM : 16.612629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.813112 s ] [ CPU TIME: 16183.001107 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.041481 GB ] [ VIRT MEM : 16.612629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 201.816563 s ] [ CPU TIME: 16183.441311 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8003869905310874
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.41638648
# PT2 -0.18031145 0.00029642
# rPT2 -0.17434427 0.00028661
#
# E+PT2 -279.59669793 0.00029642
# E+rPT2 -279.59073075 0.00028661
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 6.447502754579999E-003
E = -279.416386477652
Variance = 1.00818250755367 +/- 2.141215546350545E-003
PT norm = 0.185003823826554 +/- 1.426143836354555E-004
PT2 = -0.180311448441978 +/- 2.964193026863934E-004
rPT2 = -0.174344269162318 +/- 2.866096808550273E-004
E+PT2 = -279.596697926094 +/- 2.964193026863934E-004
E+rPT2 = -279.590730746814 +/- 2.866096808550273E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.42681907421
Vee = 305.863613839411
Vecp = 0.000000000000000E+000
T = 279.039092342231
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2060 -279.63537282
-0.2543 -279.62558052
-0.3119 -279.62374580
-0.3741 -279.62226561
-0.4361 -279.62200880
-0.4943 -279.62143656
-0.5473 -279.62058021
=========== ===================
* Number of unique alpha determinants 40651
* Number of unique beta determinants 40652
.. >>>>> [ RES MEM : 3.686920 GB ] [ VIRT MEM : 14.919109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.392003 s ] [ CPU TIME: 16419.985130 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6725076027214527
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4163864777 0.006448 0.553E-02
1 -279.4393647500 0.004009 0.202E-03
2 -279.4399086241 0.003989 0.182E-04
3 -279.4399532617 0.004050 0.139E-05
4 -279.4399571119 0.004055 0.122E-06
5 -279.4399574306 0.004058 0.105E-07
6 -279.4399574589 0.004060 0.919E-09
7 -279.4399574614 0.004060 0.798E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.968433 GB ] [ VIRT MEM : 15.348808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.965602 s ] [ CPU TIME: 16878.109851 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.680481 GB ] [ VIRT MEM : 14.919109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.989347 s ] [ CPU TIME: 16881.151179 s ] <<<<< ..
* Energy of state 1 -279.4399574613630
* S^2 of state 1 0.4060419933426723E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.671360 GB ] [ VIRT MEM : 14.909321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.148252 s ] [ CPU TIME: 17025.041230 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.666473 GB ] [ VIRT MEM : 14.904427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.217967 s ] [ CPU TIME: 17033.963189 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -279.4399574613630
.. >>>>> [ RES MEM : 3.710476 GB ] [ VIRT MEM : 14.952297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.283828 s ] [ CPU TIME: 17042.392679 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.710506 GB ] [ VIRT MEM : 14.952297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 214.288484 s ] [ CPU TIME: 17042.988984 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 443412
* Number of fragmented tasks 23032
* Number of threads for PT2 128
* Memory (Gb) 6.297268433868885
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.601838 0.245E-02 0.938774 0.206E-01 0.029412 0.318E-03 7.4393
11 -279.598960 0.123E-02 0.923323 0.821E-02 0.028889 0.202E-03 8.7451
12 -279.599162 0.114E-02 0.925673 0.785E-02 0.028896 0.184E-03 10.0187
15 -279.599540 0.929E-03 0.928805 0.644E-02 0.028934 0.152E-03 11.2993
19 -279.599784 0.844E-03 0.930186 0.578E-02 0.028979 0.138E-03 12.4204
20 -279.599575 0.836E-03 0.929379 0.556E-02 0.028928 0.142E-03 13.4304
24 -279.599303 0.729E-03 0.928709 0.470E-02 0.028857 0.129E-03 14.7709
27 -279.599356 0.646E-03 0.928270 0.427E-02 0.028889 0.114E-03 16.3365
30 -279.599779 0.639E-03 0.930265 0.406E-02 0.028982 0.117E-03 17.7344
34 -279.599620 0.560E-03 0.929367 0.359E-02 0.028951 0.103E-03 19.5558
39 -279.599803 0.507E-03 0.930470 0.318E-02 0.028979 0.959E-04 20.6458
42 -279.599946 0.546E-03 0.930587 0.339E-02 0.029026 0.103E-03 22.1924
47 -279.599723 0.538E-03 0.929015 0.332E-02 0.028992 0.101E-03 24.1559
51 -279.599820 0.493E-03 0.929362 0.308E-02 0.029017 0.916E-04 25.2796
58 -279.599663 0.451E-03 0.928742 0.284E-02 0.028981 0.826E-04 26.3518
63 -279.599650 0.396E-03 0.928229 0.251E-02 0.028989 0.734E-04 27.5371
68 -279.599836 0.402E-03 0.929336 0.255E-02 0.029020 0.736E-04 28.6459
76 -279.599679 0.351E-03 0.928401 0.230E-02 0.028993 0.625E-04 29.8833
80 -279.599637 0.334E-03 0.928379 0.220E-02 0.028979 0.609E-04 31.0238
84 -279.599646 0.317E-03 0.928517 0.209E-02 0.028980 0.585E-04 32.1477
88 -279.599597 0.305E-03 0.928238 0.201E-02 0.028970 0.562E-04 33.4906
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.895837664404184E-002
-------
.. >>>>> [ RES MEM : 3.817451 GB ] [ VIRT MEM : 15.053696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.396022 s ] [ CPU TIME: 21502.585003 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.817451 GB ] [ VIRT MEM : 15.053696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.400721 s ] [ CPU TIME: 21503.185889 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8232311453164511
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.43995746
# PT2 -0.15966238 0.00027620
# rPT2 -0.15516894 0.00026842
#
# E+PT2 -279.59961984 0.00027620
# E+rPT2 -279.59512640 0.00026842
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 4.060419933426723E-003
E = -279.439957461363
Variance = 0.928795419030464 +/- 1.893127906786640E-003
PT norm = 0.170171609394875 +/- 1.459566719901797E-004
PT2 = -0.159662380342618 +/- 2.761953735747442E-004
rPT2 = -0.155168939742110 +/- 2.684222995254271E-004
E+PT2 = -279.599619841706 +/- 2.761953735747442E-004
E+rPT2 = -279.595126401105 +/- 2.684222995254271E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.42983534229
Vee = 305.818695544869
Vecp = 0.000000000000000E+000
T = 279.063455921142
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1743 -279.63069653
-0.2060 -279.63357588
-0.2543 -279.62752268
-0.3119 -279.62542435
-0.3741 -279.62381455
-0.4361 -279.62328803
-0.4943 -279.62262448
=========== ===================
* Number of unique alpha determinants 70784
* Number of unique beta determinants 70785
.. >>>>> [ RES MEM : 3.688610 GB ] [ VIRT MEM : 14.896248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.634916 s ] [ CPU TIME: 21851.842088 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.289658106863499
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4399574614 0.004060 0.344E-02
1 -279.4544899245 0.003916 0.243E-03
2 -279.4549366460 0.003979 0.231E-04
3 -279.4550041151 0.004088 0.306E-05
4 -279.4550127416 0.004111 0.369E-06
5 -279.4550136931 0.004118 0.370E-07
6 -279.4550137991 0.004120 0.422E-08
7 -279.4550138106 0.004121 0.513E-09
8 -279.4550138120 0.004121 0.502E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.365047 GB ] [ VIRT MEM : 15.838581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.088122 s ] [ CPU TIME: 23056.653630 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.759544 GB ] [ VIRT MEM : 14.979195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.136984 s ] [ CPU TIME: 23062.907930 s ] <<<<< ..
* Energy of state 1 -279.4550138119957
* S^2 of state 1 0.4120911350224298E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.751904 GB ] [ VIRT MEM : 14.971912 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.092841 s ] [ CPU TIME: 23246.514654 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.623379 GB ] [ VIRT MEM : 14.821140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.319806 s ] [ CPU TIME: 23275.565212 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -279.4550138119957
.. >>>>> [ RES MEM : 3.687511 GB ] [ VIRT MEM : 14.894554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.474846 s ] [ CPU TIME: 23295.408063 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.687523 GB ] [ VIRT MEM : 14.894554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.484635 s ] [ CPU TIME: 23296.661216 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 880486
* Number of fragmented tasks 25176
* Number of threads for PT2 128
* Memory (Gb) 12.58518689572811
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.604798 0.323E-02 0.903844 0.185E-01 0.026049 0.746E-03 10.8048
4 -279.604829 0.217E-02 0.902481 0.125E-01 0.026091 0.503E-03 14.8250
5 -279.604370 0.171E-02 0.900976 0.960E-02 0.025985 0.397E-03 15.9765
6 -279.603842 0.131E-02 0.897522 0.797E-02 0.025890 0.300E-03 18.2643
7 -279.603088 0.135E-02 0.890039 0.103E-01 0.025865 0.253E-03 21.0384
8 -279.602365 0.137E-02 0.884755 0.105E-01 0.025774 0.233E-03 25.2565
9 -279.602052 0.124E-02 0.881477 0.983E-02 0.025765 0.205E-03 26.3091
11 -279.601593 0.110E-02 0.877817 0.863E-02 0.025709 0.175E-03 27.4854
12 -279.601658 0.996E-03 0.879358 0.787E-02 0.025690 0.156E-03 30.9258
14 -279.601810 0.852E-03 0.879800 0.672E-02 0.025727 0.138E-03 34.3979
15 -279.601469 0.865E-03 0.876676 0.701E-02 0.025703 0.130E-03 36.8834
18 -279.601729 0.753E-03 0.876702 0.601E-02 0.025787 0.121E-03 38.6075
19 -279.601779 0.713E-03 0.877306 0.571E-02 0.025783 0.114E-03 41.0548
20 -279.601622 0.693E-03 0.876180 0.548E-02 0.025758 0.109E-03 44.2031
21 -279.601492 0.672E-03 0.874480 0.549E-02 0.025759 0.104E-03 46.2998
23 -279.601507 0.676E-03 0.875483 0.518E-02 0.025734 0.116E-03 47.4640
24 -279.601576 0.651E-03 0.875710 0.496E-02 0.025749 0.112E-03 49.4866
27 -279.601444 0.629E-03 0.873852 0.480E-02 0.025753 0.108E-03 53.4646
28 -279.601742 0.641E-03 0.876105 0.497E-02 0.025787 0.104E-03 55.7715
29 -279.601871 0.632E-03 0.876868 0.485E-02 0.025809 0.103E-03 58.4291
30 -279.602065 0.641E-03 0.878294 0.490E-02 0.025833 0.103E-03 60.3549
31 -279.602033 0.621E-03 0.878372 0.474E-02 0.025825 0.995E-04 61.5754
32 -279.602310 0.637E-03 0.880488 0.498E-02 0.025863 0.997E-04 62.6472
34 -279.602319 0.623E-03 0.880482 0.483E-02 0.025865 0.963E-04 67.5561
37 -279.602484 0.565E-03 0.881521 0.437E-02 0.025889 0.881E-04 68.8045
38 -279.602613 0.565E-03 0.882391 0.435E-02 0.025909 0.879E-04 69.8643
39 -279.602769 0.572E-03 0.882773 0.425E-02 0.025950 0.954E-04 71.5705
41 -279.602785 0.563E-03 0.882996 0.410E-02 0.025948 0.954E-04 73.6751
43 -279.602767 0.536E-03 0.882357 0.389E-02 0.025962 0.922E-04 78.3376
47 -279.602576 0.510E-03 0.881926 0.368E-02 0.025911 0.888E-04 82.6720
48 -279.602655 0.506E-03 0.882584 0.366E-02 0.025918 0.872E-04 83.7789
50 -279.602570 0.501E-03 0.882090 0.358E-02 0.025902 0.871E-04 86.8493
51 -279.602647 0.495E-03 0.882757 0.355E-02 0.025908 0.851E-04 88.2403
55 -279.602613 0.475E-03 0.883140 0.340E-02 0.025888 0.818E-04 91.3671
61 -279.602555 0.423E-03 0.882984 0.302E-02 0.025869 0.736E-04 93.0985
62 -279.602498 0.420E-03 0.882579 0.300E-02 0.025859 0.731E-04 94.3535
63 -279.602508 0.413E-03 0.882698 0.295E-02 0.025860 0.719E-04 96.8448
67 -279.602505 0.389E-03 0.882587 0.278E-02 0.025860 0.669E-04 98.9021
71 -279.602493 0.368E-03 0.882440 0.264E-02 0.025861 0.634E-04 100.0174
72 -279.602484 0.363E-03 0.882390 0.261E-02 0.025860 0.625E-04 101.1076
73 -279.602567 0.367E-03 0.882745 0.259E-02 0.025879 0.646E-04 102.4338
75 -279.602555 0.355E-03 0.882921 0.251E-02 0.025866 0.614E-04 104.1119
76 -279.602558 0.350E-03 0.883178 0.249E-02 0.025859 0.609E-04 105.1123
78 -279.602638 0.350E-03 0.883910 0.253E-02 0.025868 0.599E-04 106.4158
80 -279.602597 0.345E-03 0.883958 0.248E-02 0.025854 0.596E-04 108.8704
81 -279.602556 0.343E-03 0.883695 0.246E-02 0.025847 0.592E-04 110.4621
82 -279.602499 0.344E-03 0.883262 0.247E-02 0.025840 0.590E-04 112.7510
87 -279.602688 0.349E-03 0.884223 0.246E-02 0.025878 0.604E-04 113.7774
90 -279.602649 0.340E-03 0.883869 0.239E-02 0.025874 0.588E-04 116.3976
92 -279.602713 0.336E-03 0.884374 0.237E-02 0.025881 0.579E-04 119.1126
93 -279.602736 0.333E-03 0.884380 0.234E-02 0.025888 0.577E-04 120.9251
97 -279.602767 0.319E-03 0.884485 0.226E-02 0.025895 0.549E-04 122.0514
101 -279.602797 0.322E-03 0.884615 0.226E-02 0.025901 0.552E-04 127.1407
110 -279.602690 0.314E-03 0.883814 0.219E-02 0.025887 0.537E-04 129.5470
113 -279.602705 0.307E-03 0.883828 0.214E-02 0.025892 0.525E-04 131.1185
114 -279.602662 0.308E-03 0.883550 0.214E-02 0.025885 0.525E-04 132.2784
115 -279.602644 0.306E-03 0.883398 0.212E-02 0.025884 0.521E-04 133.7171
118 -279.602643 0.299E-03 0.883370 0.207E-02 0.025884 0.511E-04 135.2327
120 -279.602646 0.298E-03 0.883161 0.201E-02 0.025891 0.514E-04 140.4161
126 -279.602559 0.292E-03 0.882652 0.195E-02 0.025875 0.509E-04 142.2469
127 -279.602580 0.291E-03 0.882791 0.194E-02 0.025879 0.506E-04 143.8774
132 -279.602591 0.286E-03 0.882759 0.191E-02 0.025884 0.498E-04 144.8976
136 -279.602542 0.281E-03 0.882479 0.188E-02 0.025876 0.489E-04 145.9416
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.587622566307606E-002
-------
.. >>>>> [ RES MEM : 2.988655 GB ] [ VIRT MEM : 14.232658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.652576 s ] [ CPU TIME: 42130.561661 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.988667 GB ] [ VIRT MEM : 14.232887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 420.668384 s ] [ CPU TIME: 42132.588230 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8368608386120580
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.45501381
# PT2 -0.14752868 0.00028147
# rPT2 -0.14380748 0.00027437
#
# E+PT2 -279.60254249 0.00028147
# E+rPT2 -279.59882129 0.00027437
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 4.120911350224298E-003
E = -279.455013811996
Variance = 0.882478659546280 +/- 1.880061972650071E-003
PT norm = 0.160860889165378 +/- 1.519903666820921E-004
PT2 = -0.147528675819713 +/- 2.814692793932549E-004
rPT2 = -0.143807480989588 +/- 2.743696289592119E-004
E+PT2 = -279.602542487815 +/- 2.814692793932549E-004
E+rPT2 = -279.598821292985 +/- 2.743696289592119E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.43088733212
Vee = 305.782115563072
Vecp = 0.000000000000000E+000
T = 279.086031542137
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1552 -279.64558933
-0.1743 -279.63610339
-0.2060 -279.63527549
-0.2543 -279.62966698
-0.3119 -279.62721135
-0.3741 -279.62541654
-0.4361 -279.62466843
=========== ===================
* Number of unique alpha determinants 114765
* Number of unique beta determinants 114765
.. >>>>> [ RES MEM : 3.078777 GB ] [ VIRT MEM : 14.427555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 426.231461 s ] [ CPU TIME: 42696.854567 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.438474975526333
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4550138120 0.004121 0.265E-02
1 -279.4668557761 0.004600 0.137E-03
2 -279.4671403411 0.004641 0.175E-04
3 -279.4671882810 0.004746 0.279E-05
4 -279.4671964999 0.004780 0.428E-06
5 -279.4671976258 0.004786 0.521E-07
6 -279.4671977714 0.004790 0.621E-08
7 -279.4671977888 0.004791 0.723E-09
8 -279.4671977909 0.004792 0.770E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.607327 GB ] [ VIRT MEM : 16.481411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.609253 s ] [ CPU TIME: 45354.104151 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.396534 GB ] [ VIRT MEM : 14.762650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 448.698914 s ] [ CPU TIME: 45365.581131 s ] <<<<< ..
* Energy of state 1 -279.4671977908786
* S^2 of state 1 0.4791527997166243E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.194290 GB ] [ VIRT MEM : 14.545731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 455.585715 s ] [ CPU TIME: 45506.500336 s ] <<<<< ..
* Number of generators 1310717
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.046196 GB ] [ VIRT MEM : 14.368320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 456.020270 s ] [ CPU TIME: 45562.127250 s ] <<<<< ..
* Number of selectors 1310717
* pt2_n_tasks_max 132
* PT2 Energy denominator -279.4671977908786
.. >>>>> [ RES MEM : 3.180264 GB ] [ VIRT MEM : 14.508209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 456.413774 s ] [ CPU TIME: 45612.496447 s ] <<<<< ..
* Number of generators 1310717
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.182312 GB ] [ VIRT MEM : 14.510448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 456.434590 s ] [ CPU TIME: 45615.160058 s ] <<<<< ..
* Number of selectors 1310717
* pt2_n_tasks_max 132
* Number of tasks 1675892
* Number of fragmented tasks 26656
* Number of threads for PT2 128
* Memory (Gb) 25.16102371584624
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.606136 0.128E-02 0.848400 0.441E-02 0.023817 0.469E-03 45.1613
4 -279.607212 0.146E-02 0.854324 0.713E-02 0.024004 0.376E-03 55.6945
5 -279.605826 0.186E-02 0.846144 0.984E-02 0.023756 0.403E-03 67.7591
6 -279.604791 0.185E-02 0.837922 0.117E-01 0.023630 0.351E-03 79.2086
7 -279.604328 0.162E-02 0.836297 0.998E-02 0.023513 0.318E-03 89.8444
8 -279.603991 0.143E-02 0.833881 0.883E-02 0.023464 0.276E-03 100.5852
9 -279.604068 0.126E-02 0.834549 0.778E-02 0.023468 0.242E-03 115.0574
10 -279.604321 0.115E-02 0.836048 0.710E-02 0.023501 0.219E-03 117.4756
11 -279.604978 0.124E-02 0.839911 0.752E-02 0.023611 0.229E-03 119.6925
12 -279.604707 0.116E-02 0.838499 0.700E-02 0.023563 0.214E-03 129.6945
13 -279.604334 0.113E-02 0.836516 0.674E-02 0.023496 0.208E-03 137.6857
14 -279.604587 0.107E-02 0.838678 0.655E-02 0.023529 0.192E-03 144.9852
15 -279.604410 0.101E-02 0.837486 0.621E-02 0.023503 0.181E-03 154.5258
16 -279.604310 0.946E-03 0.837094 0.582E-02 0.023480 0.170E-03 156.9864
18 -279.603854 0.909E-03 0.834773 0.547E-02 0.023387 0.167E-03 166.3726
19 -279.603982 0.869E-03 0.835649 0.524E-02 0.023409 0.159E-03 176.3441
20 -279.604062 0.828E-03 0.836388 0.503E-02 0.023413 0.151E-03 190.1986
22 -279.603822 0.772E-03 0.834713 0.471E-02 0.023373 0.141E-03 194.7414
23 -279.603819 0.737E-03 0.834806 0.450E-02 0.023370 0.135E-03 199.7753
24 -279.603791 0.706E-03 0.834794 0.430E-02 0.023358 0.130E-03 206.2481
25 -279.603797 0.677E-03 0.835010 0.413E-02 0.023354 0.124E-03 207.9033
26 -279.603541 0.699E-03 0.833215 0.436E-02 0.023316 0.125E-03 209.4796
27 -279.603507 0.673E-03 0.833476 0.420E-02 0.023298 0.122E-03 222.5781
28 -279.603447 0.634E-03 0.833411 0.400E-02 0.023281 0.114E-03 232.5137
29 -279.603668 0.652E-03 0.834742 0.409E-02 0.023320 0.117E-03 237.8689
30 -279.603594 0.634E-03 0.834444 0.396E-02 0.023303 0.114E-03 246.9484
31 -279.603654 0.616E-03 0.835383 0.394E-02 0.023301 0.110E-03 248.4845
32 -279.603768 0.601E-03 0.836125 0.386E-02 0.023319 0.107E-03 256.9971
33 -279.604092 0.667E-03 0.838301 0.434E-02 0.023367 0.115E-03 260.4875
34 -279.604145 0.643E-03 0.838899 0.420E-02 0.023369 0.110E-03 274.0014
35 -279.604081 0.627E-03 0.838107 0.415E-02 0.023370 0.107E-03 275.2535
36 -279.604083 0.609E-03 0.838225 0.403E-02 0.023367 0.104E-03 280.3592
37 -279.604081 0.595E-03 0.838029 0.392E-02 0.023372 0.102E-03 284.0508
39 -279.604051 0.565E-03 0.837973 0.374E-02 0.023364 0.969E-04 290.8677
40 -279.604184 0.567E-03 0.838769 0.373E-02 0.023386 0.970E-04 293.6602
41 -279.604052 0.569E-03 0.837595 0.382E-02 0.023373 0.956E-04 301.1706
42 -279.604140 0.565E-03 0.838317 0.375E-02 0.023380 0.956E-04 309.2048
43 -279.603958 0.582E-03 0.837249 0.382E-02 0.023347 0.990E-04 318.2513
44 -279.603862 0.576E-03 0.836485 0.381E-02 0.023335 0.975E-04 319.5939
45 -279.603880 0.563E-03 0.836494 0.372E-02 0.023340 0.954E-04 322.4554
46 -279.603892 0.551E-03 0.836746 0.364E-02 0.023337 0.931E-04 325.2370
47 -279.603788 0.549E-03 0.836332 0.359E-02 0.023314 0.940E-04 331.5952
48 -279.603798 0.538E-03 0.836278 0.351E-02 0.023317 0.921E-04 336.7335
49 -279.603717 0.531E-03 0.835888 0.345E-02 0.023300 0.920E-04 340.3261
50 -279.603813 0.529E-03 0.836253 0.340E-02 0.023323 0.929E-04 348.5558
52 -279.603785 0.520E-03 0.836059 0.332E-02 0.023319 0.915E-04 354.1886
53 -279.603679 0.521E-03 0.835366 0.333E-02 0.023303 0.913E-04 357.2001
54 -279.603671 0.511E-03 0.835190 0.327E-02 0.023304 0.896E-04 358.9130
55 -279.603708 0.503E-03 0.835598 0.324E-02 0.023306 0.879E-04 363.7296
56 -279.603542 0.523E-03 0.834697 0.332E-02 0.023276 0.917E-04 366.8153
58 -279.603554 0.505E-03 0.834770 0.321E-02 0.023279 0.886E-04 372.5927
60 -279.603444 0.508E-03 0.833897 0.322E-02 0.023267 0.888E-04 373.8161
61 -279.603444 0.499E-03 0.833964 0.317E-02 0.023264 0.874E-04 377.6005
62 -279.603445 0.491E-03 0.834180 0.312E-02 0.023258 0.862E-04 378.7740
63 -279.603406 0.479E-03 0.834022 0.305E-02 0.023249 0.837E-04 384.9484
65 -279.603455 0.466E-03 0.834288 0.296E-02 0.023257 0.814E-04 387.7818
67 -279.603577 0.464E-03 0.835301 0.297E-02 0.023270 0.805E-04 390.9855
69 -279.603673 0.455E-03 0.835927 0.291E-02 0.023285 0.788E-04 397.1674
71 -279.603612 0.446E-03 0.835233 0.287E-02 0.023284 0.770E-04 401.7069
72 -279.603614 0.440E-03 0.835206 0.283E-02 0.023286 0.759E-04 403.6859
73 -279.603656 0.436E-03 0.835530 0.281E-02 0.023292 0.751E-04 410.2369
74 -279.603620 0.431E-03 0.835262 0.278E-02 0.023287 0.742E-04 413.8716
76 -279.603623 0.426E-03 0.835251 0.275E-02 0.023288 0.733E-04 415.4666
77 -279.603669 0.423E-03 0.835555 0.273E-02 0.023295 0.728E-04 421.0354
78 -279.603768 0.429E-03 0.836049 0.274E-02 0.023315 0.745E-04 422.9416
80 -279.603731 0.423E-03 0.835818 0.270E-02 0.023308 0.733E-04 427.5593
81 -279.603701 0.419E-03 0.835750 0.267E-02 0.023301 0.728E-04 429.9823
82 -279.603676 0.414E-03 0.835602 0.264E-02 0.023296 0.720E-04 432.2609
83 -279.603659 0.410E-03 0.835404 0.261E-02 0.023296 0.711E-04 437.0438
85 -279.603707 0.406E-03 0.835708 0.259E-02 0.023303 0.705E-04 439.8450
86 -279.603696 0.402E-03 0.835739 0.256E-02 0.023299 0.701E-04 443.9492
87 -279.603669 0.398E-03 0.835609 0.253E-02 0.023293 0.695E-04 447.0999
88 -279.603680 0.394E-03 0.835665 0.250E-02 0.023295 0.687E-04 449.0303
89 -279.603709 0.391E-03 0.835911 0.249E-02 0.023298 0.680E-04 451.2661
90 -279.603825 0.403E-03 0.836565 0.255E-02 0.023319 0.704E-04 452.3387
91 -279.603822 0.399E-03 0.836545 0.252E-02 0.023318 0.696E-04 457.3715
92 -279.603850 0.395E-03 0.836723 0.250E-02 0.023323 0.690E-04 461.9811
94 -279.603894 0.390E-03 0.836993 0.245E-02 0.023331 0.681E-04 463.2966
95 -279.603891 0.386E-03 0.836878 0.243E-02 0.023332 0.674E-04 465.3378
96 -279.603890 0.382E-03 0.836861 0.241E-02 0.023333 0.667E-04 466.3776
97 -279.603892 0.378E-03 0.836858 0.238E-02 0.023333 0.660E-04 470.6726
98 -279.604020 0.396E-03 0.837606 0.247E-02 0.023355 0.690E-04 471.9914
99 -279.603990 0.393E-03 0.837331 0.246E-02 0.023353 0.683E-04 474.4331
101 -279.604065 0.391E-03 0.837959 0.247E-02 0.023360 0.674E-04 476.0735
103 -279.604043 0.384E-03 0.837634 0.244E-02 0.023362 0.662E-04 480.6248
104 -279.604035 0.380E-03 0.837648 0.242E-02 0.023360 0.656E-04 484.9020
105 -279.604017 0.377E-03 0.837367 0.241E-02 0.023361 0.649E-04 490.2892
107 -279.603955 0.371E-03 0.837108 0.238E-02 0.023347 0.639E-04 492.9780
109 -279.603883 0.369E-03 0.836662 0.236E-02 0.023335 0.635E-04 495.7186
110 -279.603860 0.366E-03 0.836463 0.235E-02 0.023333 0.629E-04 498.2481
112 -279.603910 0.363E-03 0.836786 0.233E-02 0.023341 0.623E-04 501.9937
113 -279.603931 0.361E-03 0.836963 0.231E-02 0.023343 0.618E-04 505.5199
114 -279.603910 0.358E-03 0.836777 0.230E-02 0.023341 0.613E-04 506.6713
115 -279.603867 0.358E-03 0.836513 0.229E-02 0.023334 0.611E-04 508.9094
117 -279.603954 0.361E-03 0.837214 0.233E-02 0.023345 0.613E-04 510.2301
118 -279.603904 0.361E-03 0.836928 0.233E-02 0.023337 0.613E-04 512.0308
119 -279.603887 0.359E-03 0.836892 0.231E-02 0.023332 0.610E-04 513.9525
120 -279.603911 0.357E-03 0.837012 0.230E-02 0.023336 0.607E-04 518.3844
122 -279.603897 0.355E-03 0.836903 0.230E-02 0.023335 0.602E-04 520.9241
123 -279.603938 0.355E-03 0.837277 0.231E-02 0.023338 0.599E-04 523.6413
124 -279.604001 0.357E-03 0.837683 0.233E-02 0.023348 0.602E-04 528.9971
125 -279.604036 0.356E-03 0.837821 0.231E-02 0.023356 0.602E-04 531.6679
126 -279.604047 0.354E-03 0.837898 0.230E-02 0.023358 0.598E-04 536.3554
127 -279.604015 0.352E-03 0.837699 0.229E-02 0.023353 0.595E-04 538.0144
129 -279.604014 0.349E-03 0.837636 0.227E-02 0.023354 0.591E-04 542.6632
132 -279.604006 0.341E-03 0.837730 0.222E-02 0.023349 0.579E-04 546.3539
134 -279.603988 0.333E-03 0.837395 0.215E-02 0.023352 0.570E-04 547.4740
135 -279.603981 0.330E-03 0.837372 0.213E-02 0.023350 0.566E-04 550.3082
136 -279.603934 0.331E-03 0.837058 0.214E-02 0.023343 0.567E-04 552.3937
137 -279.603928 0.329E-03 0.837050 0.213E-02 0.023342 0.563E-04 555.6010
138 -279.603911 0.327E-03 0.836965 0.211E-02 0.023339 0.560E-04 557.6694
139 -279.603916 0.325E-03 0.836961 0.210E-02 0.023340 0.556E-04 559.1855
140 -279.603900 0.323E-03 0.836787 0.209E-02 0.023339 0.552E-04 562.0471
142 -279.603934 0.316E-03 0.836934 0.203E-02 0.023347 0.542E-04 564.3024
143 -279.603944 0.314E-03 0.837061 0.202E-02 0.023347 0.538E-04 569.5607
145 -279.603974 0.310E-03 0.837380 0.200E-02 0.023348 0.531E-04 571.0258
146 -279.603991 0.308E-03 0.837471 0.199E-02 0.023352 0.528E-04 573.7777
147 -279.603996 0.306E-03 0.837492 0.198E-02 0.023353 0.525E-04 575.7849
149 -279.603977 0.306E-03 0.837380 0.198E-02 0.023349 0.520E-04 580.0073
150 -279.603959 0.304E-03 0.837266 0.197E-02 0.023346 0.518E-04 582.9620
151 -279.603980 0.303E-03 0.837483 0.197E-02 0.023348 0.515E-04 585.5924
152 -279.603988 0.301E-03 0.837625 0.196E-02 0.023347 0.511E-04 587.2326
153 -279.604034 0.296E-03 0.837688 0.192E-02 0.023361 0.506E-04 591.4938
154 -279.604017 0.295E-03 0.837599 0.191E-02 0.023358 0.504E-04 593.3552
155 -279.604017 0.293E-03 0.837549 0.190E-02 0.023360 0.501E-04 595.1444
157 -279.603988 0.290E-03 0.837287 0.188E-02 0.023357 0.495E-04 601.2687
158 -279.603967 0.289E-03 0.837113 0.188E-02 0.023354 0.493E-04 602.3928
161 -279.603925 0.285E-03 0.836825 0.186E-02 0.023348 0.488E-04 607.9842
163 -279.603920 0.281E-03 0.836864 0.181E-02 0.023347 0.486E-04 609.5347
165 -279.603928 0.278E-03 0.836791 0.179E-02 0.023351 0.481E-04 612.6706
168 -279.603875 0.275E-03 0.836451 0.178E-02 0.023342 0.477E-04 615.5334
169 -279.603879 0.274E-03 0.836427 0.177E-02 0.023345 0.474E-04 618.2088
170 -279.603894 0.272E-03 0.836609 0.176E-02 0.023345 0.472E-04 619.4799
171 -279.603891 0.271E-03 0.836571 0.175E-02 0.023345 0.469E-04 624.2270
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.335129808438409E-002
-------
.. >>>>> [ RES MEM : 4.261333 GB ] [ VIRT MEM : 15.625473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1087.597569 s ] [ CPU TIME: 125557.816437 s ] <<<<< ..
* Number of generators 1310717
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.232025 GB ] [ VIRT MEM : 15.593243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1087.633996 s ] [ CPU TIME: 125562.480656 s ] <<<<< ..
* Number of selectors 1310717
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8487857404155110
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.46719779
# PT2 -0.13671314 0.00026720
# rPT2 -0.13359356 0.00026111
#
# E+PT2 -279.60391093 0.00026720
# E+rPT2 -279.60079135 0.00026111
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.791527997166243E-003
E = -279.467197790879
Variance = 0.836590131565485 +/- 1.733350064662027E-003
PT norm = 0.152811315302186 +/- 1.504816633473733E-004
PT2 = -0.136713140894496 +/- 2.672038608975461E-004
rPT2 = -0.133593557901778 +/- 2.611066809586563E-004
E+PT2 = -279.603910931773 +/- 2.672038608975461E-004
E+rPT2 = -279.600791348780 +/- 2.611066809586563E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.43784689445
Vee = 305.753496921469
Vecp = 0.000000000000000E+000
T = 279.109425767184
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1438 -279.62655880
-0.1552 -279.63627415
-0.1743 -279.63474405
-0.2060 -279.63477449
-0.2543 -279.63033247
-0.3119 -279.62801999
-0.3741 -279.62627434
=========== ===================
* Number of unique alpha determinants 183499
* Number of unique beta determinants 183538
.. >>>>> [ RES MEM : 3.386837 GB ] [ VIRT MEM : 15.091286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1097.064885 s ] [ CPU TIME: 126596.003886 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.635397415608168
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4671977909 0.004792 0.239E-02
1 -279.4783602347 0.005307 0.138E-03
2 -279.4785918243 0.005380 0.140E-04
3 -279.4786329621 0.005491 0.277E-05
4 -279.4786403421 0.005544 0.463E-06
5 -279.4786416595 0.005555 0.872E-07
6 -279.4786419027 0.005560 0.149E-07
7 -279.4786419493 0.005563 0.314E-08
8 -279.4786419581 0.005564 0.479E-09
9 -279.4786419596 0.005565 0.751E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.073631 GB ] [ VIRT MEM : 18.671040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1149.200143 s ] [ CPU TIME: 132523.449393 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.456398 GB ] [ VIRT MEM : 15.147587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1149.426659 s ] [ CPU TIME: 132542.922582 s ] <<<<< ..
* Energy of state 1 -279.4786419595940
* S^2 of state 1 0.5565131395809180E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.439350 GB ] [ VIRT MEM : 15.147587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1162.539765 s ] [ CPU TIME: 132739.548824 s ] <<<<< ..
* Number of generators 2621437
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.498554 GB ] [ VIRT MEM : 15.193565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1163.498222 s ] [ CPU TIME: 132843.925011 s ] <<<<< ..
* Number of selectors 2621437
* pt2_n_tasks_max 263
* PT2 Energy denominator -279.4786419595940
.. >>>>> [ RES MEM : 3.850624 GB ] [ VIRT MEM : 15.572483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1164.385586 s ] [ CPU TIME: 132955.729001 s ] <<<<< ..
* Number of generators 2621437
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.851234 GB ] [ VIRT MEM : 15.572483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1164.425643 s ] [ CPU TIME: 132960.856328 s ] <<<<< ..
* Number of selectors 2621437
* pt2_n_tasks_max 263
* Number of tasks 3230908
* Number of fragmented tasks 27738
* Number of threads for PT2 128
* Memory (Gb) 50.31263124566525
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.608121 0.201E-02 0.809619 0.157E-01 0.021595 0.309E-03 131.4590
4 -279.607401 0.156E-02 0.805800 0.113E-01 0.021445 0.264E-03 167.4500
5 -279.607941 0.126E-02 0.810344 0.967E-02 0.021499 0.198E-03 208.1760
6 -279.605859 0.242E-02 0.794663 0.182E-01 0.021241 0.320E-03 238.3892
7 -279.605582 0.205E-02 0.793042 0.153E-01 0.021185 0.274E-03 270.0874
8 -279.606222 0.189E-02 0.797351 0.139E-01 0.021275 0.254E-03 301.5364
9 -279.606457 0.168E-02 0.799507 0.125E-01 0.021301 0.224E-03 333.3631
10 -279.606220 0.152E-02 0.797144 0.114E-01 0.021281 0.201E-03 340.1399
11 -279.606746 0.147E-02 0.800718 0.109E-01 0.021362 0.200E-03 353.7952
12 -279.606743 0.134E-02 0.800587 0.988E-02 0.021364 0.183E-03 382.2266
13 -279.606647 0.123E-02 0.800027 0.909E-02 0.021349 0.168E-03 400.4752
14 -279.606766 0.114E-02 0.800695 0.843E-02 0.021368 0.157E-03 424.5427
15 -279.606271 0.118E-02 0.798055 0.828E-02 0.021275 0.174E-03 451.0992
16 -279.606498 0.112E-02 0.799213 0.783E-02 0.021321 0.169E-03 454.0399
17 -279.606748 0.108E-02 0.799777 0.735E-02 0.021386 0.169E-03 459.7621
18 -279.606411 0.107E-02 0.798677 0.701E-02 0.021303 0.180E-03 484.0383
19 -279.606212 0.103E-02 0.797491 0.674E-02 0.021267 0.174E-03 511.4124
20 -279.605828 0.105E-02 0.795698 0.664E-02 0.021188 0.184E-03 543.7362
21 -279.605558 0.104E-02 0.794865 0.639E-02 0.021122 0.187E-03 547.5628
22 -279.605545 0.994E-03 0.794838 0.609E-02 0.021117 0.178E-03 562.8814
23 -279.605623 0.953E-03 0.795934 0.592E-02 0.021116 0.170E-03 569.3236
24 -279.605506 0.925E-03 0.795396 0.571E-02 0.021096 0.165E-03 587.0840
25 -279.605350 0.900E-03 0.794502 0.555E-02 0.021069 0.161E-03 592.4797
26 -279.605083 0.906E-03 0.792900 0.557E-02 0.021024 0.161E-03 600.6941
27 -279.605218 0.882E-03 0.793894 0.545E-02 0.021038 0.156E-03 626.7463
28 -279.605298 0.853E-03 0.794002 0.525E-02 0.021061 0.152E-03 653.2668
29 -279.605231 0.822E-03 0.793155 0.511E-02 0.021062 0.146E-03 676.9574
30 -279.605419 0.816E-03 0.794389 0.509E-02 0.021091 0.144E-03 702.9409
31 -279.605171 0.828E-03 0.793138 0.508E-02 0.021043 0.147E-03 709.0767
32 -279.605261 0.807E-03 0.793479 0.493E-02 0.021064 0.144E-03 731.6200
33 -279.605594 0.837E-03 0.794972 0.500E-02 0.021134 0.151E-03 741.6967
34 -279.605599 0.812E-03 0.795330 0.486E-02 0.021126 0.147E-03 768.0110
35 -279.605717 0.797E-03 0.795949 0.476E-02 0.021147 0.144E-03 784.9297
36 -279.605680 0.767E-03 0.795955 0.460E-02 0.021136 0.138E-03 790.8199
37 -279.605644 0.747E-03 0.795679 0.448E-02 0.021130 0.134E-03 796.6713
38 -279.605515 0.738E-03 0.794565 0.450E-02 0.021118 0.131E-03 803.9856
39 -279.605665 0.735E-03 0.795502 0.448E-02 0.021143 0.130E-03 814.2020
40 -279.605789 0.727E-03 0.795995 0.440E-02 0.021170 0.130E-03 828.5706
41 -279.605773 0.703E-03 0.795990 0.426E-02 0.021165 0.125E-03 844.3875
42 -279.605916 0.701E-03 0.796907 0.426E-02 0.021186 0.124E-03 866.3887
43 -279.605858 0.687E-03 0.796445 0.419E-02 0.021178 0.121E-03 892.7803
44 -279.605800 0.674E-03 0.796092 0.411E-02 0.021169 0.119E-03 895.3310
45 -279.605619 0.680E-03 0.794776 0.420E-02 0.021144 0.118E-03 903.0270
46 -279.605543 0.669E-03 0.794470 0.412E-02 0.021127 0.117E-03 906.0388
47 -279.605669 0.667E-03 0.795144 0.409E-02 0.021151 0.117E-03 929.7539
48 -279.605565 0.671E-03 0.794459 0.408E-02 0.021134 0.118E-03 935.7666
49 -279.605506 0.660E-03 0.794003 0.402E-02 0.021127 0.116E-03 947.5452
50 -279.605597 0.653E-03 0.794773 0.402E-02 0.021136 0.114E-03 955.8994
51 -279.605632 0.641E-03 0.795169 0.396E-02 0.021138 0.112E-03 968.4651
52 -279.605730 0.631E-03 0.795807 0.391E-02 0.021155 0.109E-03 983.4578
53 -279.605675 0.621E-03 0.795523 0.384E-02 0.021144 0.108E-03 984.6587
54 -279.605793 0.621E-03 0.796057 0.381E-02 0.021170 0.109E-03 997.3402
55 -279.605618 0.635E-03 0.794996 0.389E-02 0.021140 0.111E-03 1009.2280
56 -279.605554 0.626E-03 0.794568 0.384E-02 0.021130 0.110E-03 1015.0417
57 -279.605625 0.626E-03 0.795234 0.385E-02 0.021137 0.109E-03 1016.9456
58 -279.605680 0.617E-03 0.795614 0.380E-02 0.021145 0.108E-03 1028.0249
59 -279.605780 0.615E-03 0.796315 0.380E-02 0.021160 0.107E-03 1031.7235
60 -279.605907 0.618E-03 0.796866 0.378E-02 0.021187 0.109E-03 1040.0771
61 -279.605834 0.612E-03 0.796394 0.375E-02 0.021174 0.107E-03 1050.5703
62 -279.605738 0.610E-03 0.795663 0.376E-02 0.021161 0.107E-03 1052.4763
63 -279.605760 0.604E-03 0.795546 0.375E-02 0.021171 0.105E-03 1068.3999
64 -279.605696 0.598E-03 0.795102 0.372E-02 0.021161 0.103E-03 1070.2722
65 -279.605668 0.590E-03 0.795062 0.366E-02 0.021154 0.102E-03 1078.4707
67 -279.605651 0.581E-03 0.794898 0.358E-02 0.021153 0.101E-03 1083.3478
68 -279.605654 0.573E-03 0.794846 0.353E-02 0.021155 0.999E-04 1095.8691
69 -279.605781 0.570E-03 0.795902 0.356E-02 0.021169 0.982E-04 1101.0561
70 -279.605781 0.562E-03 0.795757 0.351E-02 0.021172 0.968E-04 1106.0254
71 -279.605841 0.557E-03 0.796057 0.347E-02 0.021185 0.963E-04 1121.9011
73 -279.605830 0.543E-03 0.795978 0.339E-02 0.021182 0.938E-04 1130.9273
74 -279.605737 0.543E-03 0.795348 0.340E-02 0.021169 0.935E-04 1143.6117
75 -279.605816 0.542E-03 0.795901 0.340E-02 0.021180 0.929E-04 1148.2838
76 -279.605867 0.537E-03 0.796398 0.339E-02 0.021184 0.918E-04 1150.6424
77 -279.605897 0.532E-03 0.796412 0.334E-02 0.021193 0.913E-04 1167.7468
78 -279.605804 0.533E-03 0.795828 0.335E-02 0.021178 0.914E-04 1173.8343
79 -279.605807 0.526E-03 0.795845 0.330E-02 0.021178 0.903E-04 1180.8301
80 -279.605830 0.520E-03 0.795971 0.327E-02 0.021181 0.892E-04 1189.5110
81 -279.605830 0.514E-03 0.796205 0.323E-02 0.021176 0.883E-04 1198.9661
82 -279.605813 0.508E-03 0.796181 0.319E-02 0.021171 0.873E-04 1214.5793
84 -279.605892 0.495E-03 0.796515 0.311E-02 0.021188 0.853E-04 1223.2465
85 -279.606011 0.503E-03 0.797334 0.318E-02 0.021206 0.862E-04 1228.5020
86 -279.606037 0.498E-03 0.797414 0.314E-02 0.021213 0.855E-04 1240.9409
87 -279.605996 0.494E-03 0.797107 0.312E-02 0.021208 0.847E-04 1247.6531
89 -279.606005 0.486E-03 0.797425 0.310E-02 0.021204 0.829E-04 1254.7643
90 -279.605916 0.489E-03 0.796905 0.311E-02 0.021189 0.834E-04 1258.9377
91 -279.605910 0.484E-03 0.796881 0.308E-02 0.021187 0.825E-04 1273.3905
92 -279.605945 0.480E-03 0.797107 0.305E-02 0.021193 0.818E-04 1279.1617
93 -279.605942 0.475E-03 0.797133 0.302E-02 0.021191 0.809E-04 1285.5388
94 -279.606049 0.482E-03 0.797639 0.305E-02 0.021213 0.823E-04 1287.3517
95 -279.606033 0.477E-03 0.797513 0.302E-02 0.021211 0.815E-04 1291.7539
96 -279.606110 0.478E-03 0.797871 0.301E-02 0.021227 0.823E-04 1297.4120
97 -279.606125 0.474E-03 0.797874 0.298E-02 0.021232 0.816E-04 1304.4983
98 -279.606122 0.469E-03 0.797804 0.295E-02 0.021232 0.807E-04 1308.2300
99 -279.606160 0.466E-03 0.798074 0.293E-02 0.021238 0.801E-04 1312.3046
100 -279.606174 0.461E-03 0.798045 0.290E-02 0.021243 0.795E-04 1318.6816
101 -279.606088 0.465E-03 0.797519 0.292E-02 0.021228 0.801E-04 1320.6678
103 -279.606145 0.458E-03 0.797944 0.288E-02 0.021236 0.787E-04 1329.5223
104 -279.606131 0.453E-03 0.797814 0.285E-02 0.021235 0.780E-04 1340.8801
105 -279.606098 0.448E-03 0.797561 0.281E-02 0.021231 0.771E-04 1350.0556
107 -279.606090 0.440E-03 0.797492 0.276E-02 0.021230 0.757E-04 1358.8783
109 -279.606119 0.436E-03 0.797679 0.274E-02 0.021235 0.750E-04 1364.5998
110 -279.606072 0.435E-03 0.797427 0.272E-02 0.021225 0.749E-04 1368.9181
111 -279.606021 0.434E-03 0.797138 0.271E-02 0.021217 0.748E-04 1377.6229
113 -279.605921 0.432E-03 0.796421 0.272E-02 0.021202 0.742E-04 1385.1605
114 -279.605879 0.430E-03 0.796068 0.272E-02 0.021197 0.737E-04 1395.4405
115 -279.605847 0.432E-03 0.795891 0.272E-02 0.021190 0.743E-04 1398.0291
117 -279.605745 0.432E-03 0.795187 0.274E-02 0.021174 0.739E-04 1404.8259
118 -279.605802 0.433E-03 0.795652 0.276E-02 0.021181 0.736E-04 1413.1644
120 -279.605787 0.430E-03 0.795459 0.275E-02 0.021180 0.729E-04 1428.0819
122 -279.605802 0.423E-03 0.795606 0.270E-02 0.021181 0.718E-04 1430.5700
123 -279.605843 0.422E-03 0.795834 0.269E-02 0.021189 0.717E-04 1439.8804
124 -279.605751 0.428E-03 0.795244 0.273E-02 0.021175 0.726E-04 1450.0702
125 -279.605769 0.425E-03 0.795382 0.272E-02 0.021177 0.720E-04 1457.5182
126 -279.605835 0.427E-03 0.795790 0.273E-02 0.021189 0.724E-04 1467.3084
127 -279.605742 0.425E-03 0.795132 0.271E-02 0.021175 0.724E-04 1470.1677
128 -279.605755 0.422E-03 0.795139 0.268E-02 0.021179 0.719E-04 1476.0189
129 -279.605813 0.423E-03 0.795429 0.268E-02 0.021190 0.723E-04 1478.7205
130 -279.605813 0.419E-03 0.795400 0.266E-02 0.021191 0.717E-04 1483.7645
131 -279.605779 0.418E-03 0.795158 0.265E-02 0.021186 0.714E-04 1485.9946
132 -279.605802 0.415E-03 0.795312 0.263E-02 0.021189 0.709E-04 1490.0559
133 -279.605789 0.412E-03 0.795253 0.261E-02 0.021186 0.704E-04 1491.8878
134 -279.605709 0.417E-03 0.794772 0.264E-02 0.021172 0.713E-04 1500.8474
135 -279.605742 0.415E-03 0.795067 0.264E-02 0.021176 0.708E-04 1506.6847
136 -279.605803 0.417E-03 0.795395 0.264E-02 0.021187 0.712E-04 1508.3312
137 -279.605756 0.410E-03 0.795032 0.261E-02 0.021181 0.698E-04 1519.9972
138 -279.605742 0.407E-03 0.794981 0.259E-02 0.021178 0.694E-04 1522.8098
139 -279.605737 0.405E-03 0.794920 0.258E-02 0.021178 0.689E-04 1526.9829
140 -279.605699 0.403E-03 0.794667 0.257E-02 0.021172 0.687E-04 1529.9227
141 -279.605675 0.401E-03 0.794550 0.256E-02 0.021167 0.683E-04 1540.4013
143 -279.605652 0.401E-03 0.794282 0.256E-02 0.021166 0.682E-04 1546.9255
144 -279.605642 0.399E-03 0.794286 0.254E-02 0.021163 0.678E-04 1554.0729
145 -279.605595 0.399E-03 0.793984 0.254E-02 0.021155 0.678E-04 1559.8153
146 -279.605580 0.396E-03 0.793859 0.253E-02 0.021153 0.673E-04 1561.1287
147 -279.605574 0.394E-03 0.793878 0.251E-02 0.021151 0.669E-04 1568.7979
148 -279.605539 0.394E-03 0.793515 0.252E-02 0.021150 0.666E-04 1579.6264
149 -279.605533 0.391E-03 0.793433 0.250E-02 0.021150 0.661E-04 1581.4177
151 -279.605640 0.397E-03 0.794048 0.253E-02 0.021168 0.671E-04 1583.1045
152 -279.605599 0.396E-03 0.793761 0.253E-02 0.021162 0.669E-04 1591.3508
153 -279.605650 0.397E-03 0.794051 0.253E-02 0.021171 0.671E-04 1595.6355
154 -279.605656 0.395E-03 0.794095 0.252E-02 0.021172 0.666E-04 1602.6834
155 -279.605687 0.393E-03 0.794365 0.251E-02 0.021175 0.663E-04 1605.9297
156 -279.605708 0.387E-03 0.794453 0.249E-02 0.021180 0.651E-04 1610.2812
157 -279.605742 0.386E-03 0.794741 0.249E-02 0.021183 0.647E-04 1614.8824
159 -279.605783 0.384E-03 0.795052 0.248E-02 0.021189 0.642E-04 1623.6750
161 -279.605865 0.385E-03 0.795544 0.249E-02 0.021202 0.643E-04 1625.4359
162 -279.605942 0.382E-03 0.796090 0.247E-02 0.021213 0.637E-04 1628.8682
163 -279.605944 0.380E-03 0.796141 0.245E-02 0.021213 0.633E-04 1632.4303
165 -279.605865 0.379E-03 0.795592 0.246E-02 0.021201 0.631E-04 1642.0564
166 -279.605886 0.378E-03 0.795674 0.244E-02 0.021206 0.629E-04 1645.2756
169 -279.605864 0.372E-03 0.795533 0.240E-02 0.021202 0.620E-04 1654.2233
170 -279.605850 0.370E-03 0.795509 0.239E-02 0.021198 0.617E-04 1656.9907
171 -279.605876 0.368E-03 0.795727 0.238E-02 0.021201 0.614E-04 1660.2455
172 -279.605939 0.372E-03 0.796091 0.240E-02 0.021212 0.620E-04 1667.8325
174 -279.605917 0.369E-03 0.795974 0.238E-02 0.021208 0.614E-04 1673.2223
175 -279.605922 0.366E-03 0.795995 0.236E-02 0.021209 0.611E-04 1677.8324
176 -279.605910 0.365E-03 0.795939 0.235E-02 0.021207 0.608E-04 1683.8854
177 -279.605901 0.363E-03 0.795874 0.234E-02 0.021205 0.604E-04 1689.7269
181 -279.605878 0.357E-03 0.795895 0.230E-02 0.021198 0.596E-04 1692.2568
182 -279.605863 0.355E-03 0.795819 0.229E-02 0.021195 0.593E-04 1697.5243
184 -279.605855 0.353E-03 0.795727 0.227E-02 0.021195 0.590E-04 1701.2273
186 -279.605930 0.348E-03 0.796169 0.224E-02 0.021208 0.582E-04 1713.3195
189 -279.605964 0.344E-03 0.796412 0.223E-02 0.021214 0.576E-04 1716.0685
190 -279.605974 0.343E-03 0.796401 0.221E-02 0.021217 0.573E-04 1718.3767
191 -279.605932 0.343E-03 0.796087 0.222E-02 0.021211 0.573E-04 1723.4918
192 -279.605917 0.342E-03 0.795990 0.222E-02 0.021209 0.570E-04 1724.9176
193 -279.605915 0.340E-03 0.795993 0.220E-02 0.021208 0.567E-04 1733.5597
194 -279.605999 0.341E-03 0.796573 0.220E-02 0.021220 0.568E-04 1738.0765
196 -279.605954 0.339E-03 0.796335 0.219E-02 0.021211 0.566E-04 1740.0012
197 -279.605972 0.338E-03 0.796460 0.218E-02 0.021214 0.564E-04 1744.1528
198 -279.605952 0.336E-03 0.796352 0.217E-02 0.021210 0.562E-04 1748.9623
199 -279.605967 0.335E-03 0.796441 0.216E-02 0.021213 0.559E-04 1755.5484
203 -279.605986 0.331E-03 0.796540 0.213E-02 0.021216 0.553E-04 1763.0151
206 -279.605976 0.327E-03 0.796532 0.211E-02 0.021213 0.547E-04 1771.7163
208 -279.605933 0.325E-03 0.796156 0.211E-02 0.021210 0.541E-04 1777.0165
213 -279.605882 0.319E-03 0.795758 0.207E-02 0.021202 0.531E-04 1778.9786
214 -279.605894 0.318E-03 0.795837 0.206E-02 0.021204 0.529E-04 1784.1067
215 -279.605883 0.317E-03 0.795768 0.205E-02 0.021202 0.526E-04 1787.4599
216 -279.605865 0.316E-03 0.795686 0.205E-02 0.021199 0.525E-04 1796.9739
218 -279.605857 0.313E-03 0.795614 0.203E-02 0.021198 0.521E-04 1801.3031
221 -279.605927 0.316E-03 0.795965 0.204E-02 0.021212 0.527E-04 1810.9178
222 -279.605908 0.315E-03 0.795878 0.203E-02 0.021208 0.526E-04 1812.5127
223 -279.605942 0.314E-03 0.796093 0.202E-02 0.021213 0.527E-04 1815.5443
224 -279.605936 0.313E-03 0.796112 0.201E-02 0.021211 0.525E-04 1818.4118
226 -279.605904 0.311E-03 0.795912 0.200E-02 0.021206 0.522E-04 1819.7213
228 -279.605911 0.309E-03 0.795866 0.198E-02 0.021209 0.519E-04 1826.6003
229 -279.605948 0.310E-03 0.796043 0.198E-02 0.021217 0.522E-04 1834.7280
230 -279.605935 0.309E-03 0.796025 0.197E-02 0.021213 0.520E-04 1839.3162
232 -279.605923 0.306E-03 0.795945 0.196E-02 0.021212 0.516E-04 1844.6217
235 -279.605954 0.305E-03 0.796056 0.194E-02 0.021219 0.514E-04 1851.0952
236 -279.605936 0.304E-03 0.795967 0.194E-02 0.021215 0.513E-04 1852.5729
237 -279.605963 0.304E-03 0.796124 0.193E-02 0.021219 0.513E-04 1856.1605
239 -279.605974 0.301E-03 0.796208 0.192E-02 0.021221 0.509E-04 1860.0595
242 -279.606033 0.299E-03 0.796553 0.191E-02 0.021231 0.503E-04 1862.2816
243 -279.606027 0.298E-03 0.796518 0.190E-02 0.021230 0.501E-04 1864.8579
244 -279.606001 0.298E-03 0.796377 0.190E-02 0.021225 0.501E-04 1869.0152
245 -279.605989 0.297E-03 0.796322 0.189E-02 0.021222 0.500E-04 1871.3019
247 -279.606028 0.297E-03 0.796568 0.189E-02 0.021229 0.501E-04 1877.4328
248 -279.606027 0.296E-03 0.796591 0.188E-02 0.021228 0.499E-04 1880.3970
251 -279.606053 0.294E-03 0.796789 0.187E-02 0.021232 0.495E-04 1885.4553
252 -279.606053 0.293E-03 0.796780 0.187E-02 0.021232 0.493E-04 1888.8255
254 -279.606073 0.291E-03 0.796964 0.186E-02 0.021234 0.490E-04 1896.4207
255 -279.606049 0.291E-03 0.796829 0.185E-02 0.021230 0.490E-04 1900.9092
258 -279.606031 0.289E-03 0.796729 0.184E-02 0.021227 0.485E-04 1905.5170
259 -279.606003 0.289E-03 0.796574 0.184E-02 0.021222 0.486E-04 1909.2174
260 -279.606025 0.289E-03 0.796739 0.184E-02 0.021225 0.485E-04 1912.5640
261 -279.606036 0.288E-03 0.796791 0.183E-02 0.021227 0.484E-04 1915.4539
263 -279.606022 0.286E-03 0.796730 0.182E-02 0.021224 0.481E-04 1921.9926
265 -279.606028 0.284E-03 0.796769 0.180E-02 0.021225 0.478E-04 1929.2031
266 -279.606044 0.283E-03 0.796873 0.180E-02 0.021228 0.476E-04 1932.6785
267 -279.606117 0.291E-03 0.797292 0.184E-02 0.021240 0.491E-04 1936.0229
268 -279.606088 0.291E-03 0.797098 0.184E-02 0.021236 0.491E-04 1937.1137
270 -279.606081 0.289E-03 0.797028 0.183E-02 0.021235 0.488E-04 1944.1713
272 -279.606084 0.287E-03 0.797065 0.182E-02 0.021235 0.485E-04 1950.9856
275 -279.606048 0.286E-03 0.796832 0.181E-02 0.021230 0.483E-04 1953.3391
276 -279.606015 0.287E-03 0.796625 0.181E-02 0.021224 0.485E-04 1958.6220
277 -279.605996 0.286E-03 0.796503 0.181E-02 0.021221 0.484E-04 1962.3121
278 -279.606008 0.287E-03 0.796491 0.181E-02 0.021225 0.485E-04 1964.6166
281 -279.606018 0.285E-03 0.796515 0.180E-02 0.021228 0.482E-04 1973.1777
284 -279.606045 0.283E-03 0.796727 0.179E-02 0.021232 0.478E-04 1975.7702
286 -279.606055 0.282E-03 0.796784 0.179E-02 0.021233 0.475E-04 1985.7529
290 -279.606073 0.280E-03 0.796933 0.177E-02 0.021235 0.471E-04 1989.0860
291 -279.606069 0.279E-03 0.796902 0.177E-02 0.021235 0.469E-04 1992.1203
293 -279.606080 0.277E-03 0.796956 0.176E-02 0.021236 0.467E-04 1997.9331
294 -279.606072 0.277E-03 0.796877 0.176E-02 0.021236 0.465E-04 2006.9062
298 -279.606043 0.275E-03 0.796702 0.174E-02 0.021231 0.461E-04 2012.2631
300 -279.606035 0.274E-03 0.796666 0.174E-02 0.021230 0.461E-04 2014.2279
301 -279.606039 0.273E-03 0.796666 0.173E-02 0.021231 0.460E-04 2022.2368
303 -279.606019 0.272E-03 0.796534 0.173E-02 0.021228 0.457E-04 2030.9472
307 -279.606058 0.270E-03 0.796721 0.171E-02 0.021236 0.453E-04 2032.2065
308 -279.606050 0.269E-03 0.796665 0.171E-02 0.021235 0.452E-04 2037.2889
310 -279.606061 0.268E-03 0.796734 0.170E-02 0.021236 0.450E-04 2043.0804
311 -279.606059 0.267E-03 0.796752 0.169E-02 0.021235 0.448E-04 2047.1567
312 -279.606046 0.266E-03 0.796664 0.169E-02 0.021233 0.447E-04 2053.8881
317 -279.606042 0.263E-03 0.796667 0.167E-02 0.021232 0.443E-04 2057.3070
318 -279.606022 0.263E-03 0.796542 0.167E-02 0.021229 0.443E-04 2060.0274
319 -279.606018 0.262E-03 0.796546 0.166E-02 0.021227 0.442E-04 2063.8602
321 -279.606013 0.260E-03 0.796497 0.165E-02 0.021227 0.439E-04 2067.8261
322 -279.605969 0.257E-03 0.796153 0.163E-02 0.021222 0.433E-04 2075.0966
326 -279.605961 0.256E-03 0.796132 0.163E-02 0.021220 0.431E-04 2077.3396
328 -279.605958 0.255E-03 0.796133 0.162E-02 0.021219 0.429E-04 2080.4692
329 -279.605962 0.254E-03 0.796170 0.161E-02 0.021219 0.428E-04 2091.1235
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.122016246169332E-002
-------
.. >>>>> [ RES MEM : 4.165043 GB ] [ VIRT MEM : 15.598511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3268.323855 s ] [ CPU TIME: 400038.389843 s ] <<<<< ..
* Number of generators 2621437
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.165043 GB ] [ VIRT MEM : 15.598511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3268.376127 s ] [ CPU TIME: 400045.079967 s ] <<<<< ..
* Number of selectors 2621437
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8592720910404041
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.47864196
# PT2 -0.12733202 0.00025041
# rPT2 -0.12468615 0.00024521
#
# E+PT2 -279.60597397 0.00025041
# E+rPT2 -279.60332811 0.00024521
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.565131395809180E-003
E = -279.478641959594
Variance = 0.796277246289965 +/- 1.593424711342112E-003
PT norm = 0.145671419508747 +/- 1.447514847527448E-004
PT2 = -0.127332015391825 +/- 2.504148249131576E-004
rPT2 = -0.124686154927539 +/- 2.452113991849930E-004
E+PT2 = -279.605973974986 +/- 2.504148249131576E-004
E+rPT2 = -279.603328114522 +/- 2.452113991849930E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.44856641296
Vee = 305.728332750122
Vecp = 0.000000000000000E+000
T = 279.133865288329
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1336 -279.63883785
-0.1438 -279.63243096
-0.1552 -279.63601462
-0.1743 -279.63502326
-0.2060 -279.63492211
-0.2543 -279.63108244
-0.3119 -279.62882898
=========== ===================
* Number of unique alpha determinants 296113
* Number of unique beta determinants 296087
.. >>>>> [ RES MEM : 4.520576 GB ] [ VIRT MEM : 16.693619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3291.228316 s ] [ CPU TIME: 402391.388135 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 8.898171164095402
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4786419596 0.005565 0.231E-02
1 -279.4898648302 0.006003 0.248E-03
2 -279.4901178671 0.006064 0.129E-04
3 -279.4901584486 0.006173 0.206E-05
4 -279.4901642951 0.006211 0.379E-06
5 -279.4901653698 0.006213 0.695E-07
6 -279.4901655739 0.006211 0.133E-07
7 -279.4901656133 0.006210 0.266E-08
8 -279.4901656207 0.006210 0.431E-09
9 -279.4901656221 0.006210 0.806E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.181602 GB ] [ VIRT MEM : 24.169346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3436.542504 s ] [ CPU TIME: 418058.762186 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.947182 GB ] [ VIRT MEM : 17.122456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3436.992701 s ] [ CPU TIME: 418072.444098 s ] <<<<< ..
* Energy of state 1 -279.4901656220979
* S^2 of state 1 0.6209687527392290E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.934162 GB ] [ VIRT MEM : 17.122456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3464.415434 s ] [ CPU TIME: 418417.462072 s ] <<<<< ..
* Number of generators 5242872
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.018002 GB ] [ VIRT MEM : 17.193737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3465.943946 s ] [ CPU TIME: 418556.955641 s ] <<<<< ..
* Number of selectors 5242872
* pt2_n_tasks_max 525
* PT2 Energy denominator -279.4901656220979
.. >>>>> [ RES MEM : 5.723022 GB ] [ VIRT MEM : 17.951561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3468.033561 s ] [ CPU TIME: 418813.376249 s ] <<<<< ..
* Number of generators 5242872
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.724754 GB ] [ VIRT MEM : 17.951561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3468.133432 s ] [ CPU TIME: 418813.475980 s ] <<<<< ..
* Number of selectors 5242872
* pt2_n_tasks_max 525
* Number of tasks 6220298
* Number of fragmented tasks 28484
* Number of threads for PT2 128
* Memory (Gb) 51.79084918439388
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.605793 0.275E-02 0.741826 0.228E-01 0.018768 0.316E-03 389.1809
4 -279.604738 0.218E-02 0.736163 0.165E-01 0.018567 0.306E-03 491.8103
5 -279.604913 0.170E-02 0.738617 0.130E-01 0.018565 0.235E-03 593.6410
6 -279.605114 0.139E-02 0.737911 0.104E-01 0.018651 0.212E-03 698.0676
7 -279.606453 0.182E-02 0.745507 0.118E-01 0.018885 0.302E-03 793.6684
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226 -279.607787 0.293E-03 0.751741 0.189E-02 0.019141 0.490E-04 4743.4720
227 -279.607798 0.292E-03 0.751843 0.189E-02 0.019142 0.488E-04 4748.7144
228 -279.607812 0.291E-03 0.751919 0.188E-02 0.019144 0.486E-04 4759.7708
229 -279.607810 0.290E-03 0.751936 0.187E-02 0.019144 0.484E-04 4772.2233
230 -279.607842 0.290E-03 0.752110 0.187E-02 0.019150 0.486E-04 4777.8534
231 -279.607811 0.291E-03 0.751903 0.188E-02 0.019145 0.487E-04 4787.5629
232 -279.607811 0.290E-03 0.751883 0.187E-02 0.019145 0.484E-04 4794.6834
233 -279.607805 0.289E-03 0.751843 0.186E-02 0.019144 0.482E-04 4799.5202
234 -279.607778 0.289E-03 0.751668 0.186E-02 0.019140 0.483E-04 4806.0459
235 -279.607760 0.288E-03 0.751549 0.186E-02 0.019138 0.481E-04 4817.0976
236 -279.607736 0.288E-03 0.751395 0.185E-02 0.019134 0.481E-04 4823.3448
239 -279.607747 0.285E-03 0.751458 0.183E-02 0.019136 0.476E-04 4830.2613
240 -279.607781 0.285E-03 0.751712 0.183E-02 0.019140 0.478E-04 4837.7124
241 -279.607756 0.285E-03 0.751563 0.183E-02 0.019135 0.478E-04 4843.7269
242 -279.607785 0.285E-03 0.751772 0.183E-02 0.019140 0.478E-04 4845.7680
243 -279.607763 0.285E-03 0.751613 0.183E-02 0.019137 0.477E-04 4852.1038
244 -279.607790 0.285E-03 0.751810 0.184E-02 0.019140 0.476E-04 4859.1173
245 -279.607831 0.287E-03 0.752123 0.186E-02 0.019146 0.478E-04 4865.6981
247 -279.607806 0.285E-03 0.751985 0.184E-02 0.019141 0.475E-04 4874.1678
248 -279.607816 0.284E-03 0.752079 0.184E-02 0.019142 0.473E-04 4889.9140
250 -279.607869 0.285E-03 0.752387 0.185E-02 0.019151 0.474E-04 4894.1181
251 -279.607874 0.284E-03 0.752433 0.184E-02 0.019152 0.472E-04 4904.0290
252 -279.607866 0.283E-03 0.752394 0.183E-02 0.019150 0.471E-04 4912.3825
253 -279.607879 0.282E-03 0.752521 0.183E-02 0.019151 0.469E-04 4914.1354
254 -279.607846 0.281E-03 0.752252 0.181E-02 0.019148 0.468E-04 4922.7183
255 -279.607838 0.280E-03 0.752229 0.180E-02 0.019146 0.466E-04 4930.8379
256 -279.607849 0.279E-03 0.752291 0.180E-02 0.019148 0.465E-04 4932.3058
257 -279.607823 0.279E-03 0.752129 0.180E-02 0.019143 0.465E-04 4942.8402
258 -279.607806 0.278E-03 0.752007 0.179E-02 0.019141 0.464E-04 4951.7619
259 -279.607806 0.277E-03 0.752008 0.179E-02 0.019141 0.462E-04 4961.9680
260 -279.607794 0.276E-03 0.751986 0.178E-02 0.019138 0.461E-04 4971.9488
262 -279.607780 0.275E-03 0.751885 0.177E-02 0.019136 0.459E-04 4975.4646
263 -279.607785 0.274E-03 0.751972 0.177E-02 0.019135 0.457E-04 4988.5204
264 -279.607803 0.274E-03 0.752132 0.177E-02 0.019137 0.455E-04 4994.7660
265 -279.607818 0.273E-03 0.752278 0.177E-02 0.019138 0.454E-04 5000.4934
266 -279.607810 0.272E-03 0.752238 0.176E-02 0.019137 0.452E-04 5010.1836
267 -279.607792 0.272E-03 0.752154 0.176E-02 0.019133 0.452E-04 5019.6924
268 -279.607766 0.272E-03 0.751996 0.176E-02 0.019129 0.453E-04 5023.3766
269 -279.607784 0.272E-03 0.752050 0.175E-02 0.019134 0.454E-04 5028.3329
270 -279.607772 0.271E-03 0.751965 0.175E-02 0.019132 0.455E-04 5039.2761
271 -279.607779 0.271E-03 0.752020 0.174E-02 0.019133 0.453E-04 5045.1545
272 -279.607777 0.270E-03 0.751984 0.174E-02 0.019132 0.452E-04 5057.2512
274 -279.607764 0.268E-03 0.751915 0.173E-02 0.019130 0.449E-04 5060.3830
275 -279.607745 0.267E-03 0.751805 0.172E-02 0.019127 0.448E-04 5071.4252
276 -279.607748 0.266E-03 0.751836 0.172E-02 0.019126 0.447E-04 5072.9975
277 -279.607744 0.266E-03 0.751788 0.171E-02 0.019126 0.445E-04 5081.8582
278 -279.607759 0.265E-03 0.751809 0.171E-02 0.019131 0.445E-04 5086.5636
279 -279.607779 0.265E-03 0.751943 0.170E-02 0.019133 0.445E-04 5090.5681
281 -279.607784 0.263E-03 0.752003 0.169E-02 0.019134 0.442E-04 5101.8768
282 -279.607784 0.262E-03 0.752005 0.169E-02 0.019134 0.440E-04 5107.3351
283 -279.607775 0.261E-03 0.751941 0.168E-02 0.019132 0.439E-04 5108.9436
284 -279.607751 0.261E-03 0.751744 0.169E-02 0.019130 0.438E-04 5119.7182
287 -279.607724 0.260E-03 0.751560 0.168E-02 0.019125 0.436E-04 5133.8006
288 -279.607716 0.259E-03 0.751507 0.168E-02 0.019124 0.435E-04 5139.4413
289 -279.607688 0.260E-03 0.751313 0.168E-02 0.019120 0.435E-04 5143.8027
290 -279.607716 0.261E-03 0.751488 0.168E-02 0.019124 0.436E-04 5148.6201
291 -279.607742 0.263E-03 0.751595 0.170E-02 0.019130 0.438E-04 5152.7335
292 -279.607762 0.263E-03 0.751713 0.170E-02 0.019134 0.438E-04 5164.0717
293 -279.607792 0.264E-03 0.751905 0.171E-02 0.019138 0.440E-04 5172.6414
294 -279.607775 0.263E-03 0.751783 0.170E-02 0.019136 0.439E-04 5177.2825
296 -279.607774 0.262E-03 0.751801 0.169E-02 0.019135 0.436E-04 5190.8861
297 -279.607776 0.261E-03 0.751829 0.169E-02 0.019135 0.435E-04 5198.1521
298 -279.607762 0.260E-03 0.751735 0.169E-02 0.019133 0.434E-04 5206.5269
299 -279.607750 0.260E-03 0.751690 0.168E-02 0.019131 0.433E-04 5215.7125
300 -279.607749 0.259E-03 0.751659 0.168E-02 0.019131 0.432E-04 5220.9384
301 -279.607745 0.258E-03 0.751662 0.167E-02 0.019130 0.430E-04 5222.3174
302 -279.607741 0.257E-03 0.751648 0.166E-02 0.019129 0.429E-04 5230.6770
303 -279.607717 0.257E-03 0.751461 0.167E-02 0.019126 0.429E-04 5235.5834
305 -279.607692 0.257E-03 0.751340 0.167E-02 0.019121 0.428E-04 5246.5206
306 -279.607704 0.256E-03 0.751415 0.166E-02 0.019123 0.427E-04 5250.6376
307 -279.607699 0.256E-03 0.751415 0.166E-02 0.019121 0.426E-04 5259.2435
308 -279.607732 0.257E-03 0.751607 0.166E-02 0.019127 0.428E-04 5264.5784
310 -279.607726 0.257E-03 0.751585 0.166E-02 0.019125 0.429E-04 5279.5882
311 -279.607739 0.257E-03 0.751635 0.166E-02 0.019128 0.428E-04 5288.8931
312 -279.607737 0.256E-03 0.751598 0.165E-02 0.019128 0.427E-04 5293.3978
313 -279.607735 0.255E-03 0.751610 0.165E-02 0.019127 0.426E-04 5300.6347
314 -279.607720 0.255E-03 0.751505 0.164E-02 0.019125 0.425E-04 5307.4626
316 -279.607718 0.254E-03 0.751506 0.164E-02 0.019124 0.424E-04 5316.8763
317 -279.607717 0.253E-03 0.751501 0.163E-02 0.019124 0.422E-04 5321.8624
318 -279.607721 0.252E-03 0.751538 0.163E-02 0.019124 0.421E-04 5328.3739
319 -279.607739 0.252E-03 0.751670 0.163E-02 0.019127 0.420E-04 5334.1732
320 -279.607748 0.252E-03 0.751735 0.162E-02 0.019128 0.419E-04 5336.7559
321 -279.607755 0.251E-03 0.751796 0.162E-02 0.019129 0.418E-04 5343.2704
322 -279.607745 0.250E-03 0.751720 0.162E-02 0.019128 0.417E-04 5351.3651
323 -279.607734 0.250E-03 0.751647 0.161E-02 0.019126 0.416E-04 5357.4126
324 -279.607736 0.249E-03 0.751673 0.161E-02 0.019126 0.415E-04 5360.6750
325 -279.607755 0.249E-03 0.751811 0.161E-02 0.019128 0.414E-04 5365.5143
327 -279.607713 0.249E-03 0.751535 0.161E-02 0.019122 0.414E-04 5371.8159
328 -279.607710 0.249E-03 0.751530 0.161E-02 0.019121 0.413E-04 5380.6510
329 -279.607688 0.249E-03 0.751403 0.161E-02 0.019117 0.414E-04 5391.2619
330 -279.607693 0.248E-03 0.751421 0.160E-02 0.019118 0.412E-04 5394.0092
331 -279.607693 0.247E-03 0.751548 0.160E-02 0.019115 0.411E-04 5404.6239
333 -279.607714 0.246E-03 0.751696 0.159E-02 0.019118 0.409E-04 5409.1608
335 -279.607721 0.245E-03 0.751771 0.158E-02 0.019118 0.407E-04 5427.4888
340 -279.607707 0.243E-03 0.751659 0.157E-02 0.019117 0.403E-04 5428.6779
341 -279.607710 0.242E-03 0.751681 0.156E-02 0.019117 0.402E-04 5432.7092
342 -279.607671 0.244E-03 0.751426 0.158E-02 0.019111 0.405E-04 5438.6890
343 -279.607672 0.244E-03 0.751441 0.157E-02 0.019111 0.404E-04 5449.2431
344 -279.607665 0.243E-03 0.751389 0.157E-02 0.019110 0.403E-04 5451.4746
346 -279.607657 0.242E-03 0.751384 0.156E-02 0.019108 0.401E-04 5462.2212
347 -279.607649 0.241E-03 0.751318 0.156E-02 0.019107 0.400E-04 5472.6124
349 -279.607663 0.240E-03 0.751411 0.156E-02 0.019109 0.398E-04 5479.2781
350 -279.607665 0.240E-03 0.751433 0.155E-02 0.019109 0.397E-04 5488.0155
351 -279.607669 0.239E-03 0.751462 0.155E-02 0.019110 0.396E-04 5491.7147
352 -279.607656 0.239E-03 0.751358 0.155E-02 0.019108 0.395E-04 5500.9703
353 -279.607646 0.238E-03 0.751277 0.154E-02 0.019107 0.394E-04 5505.0125
355 -279.607611 0.237E-03 0.751056 0.154E-02 0.019101 0.392E-04 5507.6136
356 -279.607598 0.237E-03 0.750986 0.154E-02 0.019099 0.392E-04 5509.5176
357 -279.607592 0.236E-03 0.750967 0.153E-02 0.019097 0.391E-04 5520.8304
359 -279.607586 0.236E-03 0.750937 0.153E-02 0.019096 0.390E-04 5529.8434
360 -279.607594 0.236E-03 0.750988 0.153E-02 0.019097 0.389E-04 5536.3239
361 -279.607590 0.235E-03 0.750989 0.152E-02 0.019096 0.388E-04 5545.3696
362 -279.607581 0.234E-03 0.750938 0.152E-02 0.019094 0.387E-04 5549.5918
363 -279.607577 0.234E-03 0.750875 0.152E-02 0.019095 0.386E-04 5559.9452
364 -279.607570 0.233E-03 0.750827 0.152E-02 0.019094 0.385E-04 5562.4293
367 -279.607567 0.232E-03 0.750780 0.151E-02 0.019094 0.384E-04 5563.7154
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.909628079844335E-002
-------
.. >>>>> [ RES MEM : 11.169945 GB ] [ VIRT MEM : 23.257458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9054.480192 s ] [ CPU TIME: 1129127.902023 s ] <<<<< ..
* Number of generators 5242872
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.169945 GB ] [ VIRT MEM : 23.257458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9054.582637 s ] [ CPU TIME: 1129128.004322 s ] <<<<< ..
* Number of selectors 5242872
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8702619662601883
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.49016562
# PT2 -0.11741555 0.00023202
# rPT2 -0.11521537 0.00022767
#
# E+PT2 -279.60758117 0.00023202
# E+rPT2 -279.60538099 0.00022767
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 6.209687527392290E-003
E = -279.490165622098
Variance = 0.750871755838715 +/- 1.505313645602901E-003
PT norm = 0.138189293356770 +/- 1.388040556572521E-004
PT2 = -0.117415550276349 +/- 2.320223822250203E-004
rPT2 = -0.115215365308129 +/- 2.276746433057679E-004
E+PT2 = -279.607581172374 +/- 2.320223822250203E-004
E+rPT2 = -279.605380987406 +/- 2.276746433057679E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.46288310156
Vee = 305.705741102198
Vecp = 0.000000000000000E+000
T = 279.159249962349
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1247 -279.63035488
-0.1336 -279.63421493
-0.1438 -279.63237046
-0.1552 -279.63473965
-0.1743 -279.63449719
-0.2060 -279.63463001
-0.2543 -279.63145379
=========== ===================
* Number of unique alpha determinants 482953
* Number of unique beta determinants 483329
.. >>>>> [ RES MEM : 7.452496 GB ] [ VIRT MEM : 20.137604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9123.541715 s ] [ CPU TIME: 1136538.911886 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) 17.22460559755564
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.4901656221 0.006210 0.229E-02
1 -279.5018059663 0.006487 0.236E-03
2 -279.5020499570 0.006528 0.114E-04
3 -279.5020859724 0.006619 0.170E-05
4 -279.5020908478 0.006650 0.279E-06
5 -279.5020916438 0.006647 0.439E-07
6 -279.5020917740 0.006642 0.820E-08
7 -279.5020917981 0.006639 0.164E-08
8 -279.5020918030 0.006637 0.343E-09
9 -279.5020918041 0.006636 0.799E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.796272 GB ] [ VIRT MEM : 34.078415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9625.763414 s ] [ CPU TIME: 1192200.139081 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.249340 GB ] [ VIRT MEM : 19.898708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9626.757002 s ] [ CPU TIME: 1192203.900055 s ] <<<<< ..
* Energy of state 1 -279.5020918041081
* S^2 of state 1 0.6636265444681995E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.240696 GB ] [ VIRT MEM : 19.898708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9677.427001 s ] [ CPU TIME: 1192734.104807 s ] <<<<< ..
* Number of generators 10485747
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.860275 GB ] [ VIRT MEM : 18.803539 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9681.030674 s ] [ CPU TIME: 1192978.383176 s ] <<<<< ..
* Number of selectors 10485747
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5020918041081
.. >>>>> [ RES MEM : 8.506573 GB ] [ VIRT MEM : 20.561371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9686.908706 s ] [ CPU TIME: 1193613.001652 s ] <<<<< ..
* Number of generators 10485747
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.506573 GB ] [ VIRT MEM : 20.561371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9687.120369 s ] [ CPU TIME: 1193613.213167 s ] <<<<< ..
* Number of selectors 10485747
* pt2_n_tasks_max 870
* Number of tasks 11913108
* Number of fragmented tasks 28961
* Number of threads for PT2 128
* Memory (Gb) 52.38540827739984
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.603212 0.339E-02 0.665084 0.225E-01 0.015962 0.536E-03 785.4974
4 -279.605773 0.361E-02 0.679757 0.221E-01 0.016411 0.609E-03 987.4988
5 -279.605617 0.270E-02 0.677129 0.166E-01 0.016422 0.455E-03 1180.7039
6 -279.607532 0.296E-02 0.688536 0.181E-01 0.016754 0.504E-03 1388.5399
7 -279.607789 0.250E-02 0.690342 0.153E-01 0.016798 0.424E-03 1550.0311
8 -279.607897 0.216E-02 0.689487 0.132E-01 0.016857 0.372E-03 1750.4726
9 -279.607934 0.189E-02 0.689851 0.116E-01 0.016856 0.327E-03 1937.4695
10 -279.607564 0.173E-02 0.688049 0.105E-01 0.016785 0.300E-03 1961.2745
11 -279.607411 0.157E-02 0.687433 0.947E-02 0.016748 0.273E-03 2005.5507
12 -279.607311 0.143E-02 0.687621 0.863E-02 0.016714 0.252E-03 2174.7928
13 -279.607089 0.133E-02 0.687001 0.795E-02 0.016657 0.239E-03 2258.2531
14 -279.606989 0.124E-02 0.686741 0.735E-02 0.016635 0.222E-03 2395.3064
15 -279.607324 0.120E-02 0.689478 0.738E-02 0.016674 0.210E-03 2513.1984
16 -279.607918 0.127E-02 0.693481 0.801E-02 0.016766 0.218E-03 2530.9791
17 -279.607953 0.120E-02 0.693347 0.751E-02 0.016785 0.206E-03 2579.6012
18 -279.608372 0.121E-02 0.696415 0.773E-02 0.016845 0.203E-03 2700.1854
19 -279.608465 0.114E-02 0.696783 0.731E-02 0.016865 0.193E-03 2857.6583
20 -279.608633 0.110E-02 0.698198 0.712E-02 0.016888 0.185E-03 3032.1972
21 -279.608592 0.105E-02 0.698252 0.677E-02 0.016875 0.176E-03 3063.1304
22 -279.608565 0.999E-03 0.697898 0.646E-02 0.016874 0.168E-03 3131.9391
23 -279.608700 0.968E-03 0.698120 0.618E-02 0.016911 0.166E-03 3193.4501
24 -279.608551 0.939E-03 0.697425 0.596E-02 0.016883 0.162E-03 3298.7538
25 -279.608608 0.902E-03 0.697739 0.572E-02 0.016894 0.155E-03 3354.2099
26 -279.608334 0.910E-03 0.695672 0.588E-02 0.016856 0.154E-03 3387.3626
27 -279.608754 0.972E-03 0.698502 0.633E-02 0.016919 0.161E-03 3534.2565
28 -279.608712 0.938E-03 0.698616 0.610E-02 0.016903 0.156E-03 3688.0756
29 -279.608802 0.910E-03 0.698804 0.588E-02 0.016927 0.153E-03 3829.7658
30 -279.608764 0.879E-03 0.698482 0.569E-02 0.016922 0.148E-03 3966.1372
31 -279.609051 0.898E-03 0.700395 0.583E-02 0.016969 0.150E-03 4002.8515
32 -279.609028 0.870E-03 0.700566 0.564E-02 0.016959 0.146E-03 4122.6651
33 -279.609004 0.843E-03 0.700255 0.548E-02 0.016959 0.141E-03 4181.3814
34 -279.609228 0.849E-03 0.701460 0.545E-02 0.016999 0.143E-03 4330.5391
35 -279.609286 0.825E-03 0.701363 0.529E-02 0.017020 0.140E-03 4354.2197
36 -279.609131 0.817E-03 0.700351 0.524E-02 0.016995 0.138E-03 4402.0107
37 -279.609348 0.824E-03 0.701795 0.530E-02 0.017027 0.138E-03 4434.3965
38 -279.609220 0.812E-03 0.701330 0.519E-02 0.016997 0.138E-03 4468.5806
39 -279.609072 0.805E-03 0.700383 0.514E-02 0.016974 0.136E-03 4519.3560
40 -279.608854 0.814E-03 0.698691 0.529E-02 0.016945 0.136E-03 4569.9919
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518 -279.609140 0.226E-03 0.700957 0.146E-02 0.016981 0.369E-04 12801.8828
520 -279.609156 0.225E-03 0.701080 0.146E-02 0.016983 0.368E-04 12826.6487
521 -279.609148 0.225E-03 0.701008 0.146E-02 0.016982 0.368E-04 12831.3628
522 -279.609151 0.225E-03 0.701001 0.146E-02 0.016984 0.367E-04 12843.3592
524 -279.609141 0.224E-03 0.700934 0.145E-02 0.016982 0.366E-04 12852.5116
527 -279.609144 0.223E-03 0.700955 0.144E-02 0.016982 0.365E-04 12866.3631
528 -279.609138 0.221E-03 0.700917 0.143E-02 0.016982 0.362E-04 12878.9358
530 -279.609133 0.220E-03 0.700873 0.143E-02 0.016981 0.361E-04 12892.3458
531 -279.609119 0.220E-03 0.700781 0.143E-02 0.016979 0.361E-04 12900.3648
532 -279.609126 0.220E-03 0.700833 0.143E-02 0.016980 0.360E-04 12917.2830
533 -279.609125 0.220E-03 0.700833 0.142E-02 0.016980 0.360E-04 12922.5218
534 -279.609127 0.219E-03 0.700839 0.142E-02 0.016980 0.359E-04 12926.2111
535 -279.609122 0.219E-03 0.700825 0.142E-02 0.016979 0.359E-04 12940.1468
536 -279.609123 0.219E-03 0.700833 0.142E-02 0.016979 0.358E-04 12949.2147
539 -279.609111 0.218E-03 0.700739 0.141E-02 0.016978 0.356E-04 12974.6200
541 -279.609119 0.217E-03 0.700773 0.141E-02 0.016980 0.356E-04 12987.2249
542 -279.609104 0.217E-03 0.700663 0.141E-02 0.016977 0.356E-04 12995.9945
544 -279.609100 0.217E-03 0.700651 0.141E-02 0.016977 0.355E-04 13025.6578
546 -279.609131 0.217E-03 0.700864 0.141E-02 0.016981 0.356E-04 13035.5405
547 -279.609134 0.217E-03 0.700878 0.141E-02 0.016982 0.355E-04 13050.2237
548 -279.609127 0.217E-03 0.700842 0.140E-02 0.016980 0.355E-04 13056.6539
549 -279.609125 0.216E-03 0.700824 0.140E-02 0.016980 0.354E-04 13064.8692
551 -279.609113 0.216E-03 0.700761 0.140E-02 0.016978 0.353E-04 13072.2629
552 -279.609123 0.216E-03 0.700800 0.140E-02 0.016980 0.353E-04 13073.4880
553 -279.609124 0.215E-03 0.700797 0.139E-02 0.016980 0.352E-04 13083.4757
555 -279.609130 0.215E-03 0.700824 0.139E-02 0.016982 0.351E-04 13098.6863
556 -279.609134 0.214E-03 0.700841 0.139E-02 0.016982 0.351E-04 13114.0654
557 -279.609126 0.214E-03 0.700793 0.139E-02 0.016981 0.350E-04 13128.7563
558 -279.609122 0.214E-03 0.700765 0.138E-02 0.016980 0.350E-04 13149.5606
559 -279.609136 0.214E-03 0.700847 0.138E-02 0.016983 0.350E-04 13152.2572
560 -279.609149 0.214E-03 0.700938 0.138E-02 0.016985 0.350E-04 13153.3015
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.698204260526659E-002
-------
.. >>>>> [ RES MEM : 14.021065 GB ] [ VIRT MEM : 26.724800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22884.816809 s ] [ CPU TIME: 2871274.445391 s ] <<<<< ..
* Number of generators 10485747
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.935120 GB ] [ VIRT MEM : 26.638855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22885.059488 s ] [ CPU TIME: 2871274.687887 s ] <<<<< ..
* Number of selectors 10485747
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8817393734932429
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.50209180
# PT2 -0.10704267 0.00021323
# rPT2 -0.10525523 0.00020967
#
# E+PT2 -279.60913448 0.00021323
# E+rPT2 -279.60734703 0.00020967
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 6.636265444681995E-003
E = -279.502091804108
Variance = 0.700848917303708 +/- 1.380674014739386E-003
PT norm = 0.130315166443767 +/- 1.339495252639596E-004
PT2 = -0.107042674921753 +/- 2.132344327081136E-004
rPT2 = -0.105255226186232 +/- 2.096737442500534E-004
E+PT2 = -279.609134479030 +/- 2.132344327081136E-004
E+rPT2 = -279.607347030294 +/- 2.096737442500534E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.47948614814
Vee = 305.683686857830
Vecp = 0.000000000000000E+000
T = 279.185981071290
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1152 -279.62812348
-0.1247 -279.62913906
-0.1336 -279.63166732
-0.1438 -279.63132081
-0.1552 -279.63322740
-0.1743 -279.63353900
-0.2060 -279.63399722
=========== ===================
* Number of unique alpha determinants 801631
* Number of unique beta determinants 801600
.. >>>>> [ RES MEM : 12.639442 GB ] [ VIRT MEM : 26.616119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23111.442359 s ] [ CPU TIME: 2894981.786946 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) 33.58285179734230
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5020918041 0.006636 0.229E-02
1 -279.5142910171 0.006759 0.158E-03
2 -279.5144984346 0.006768 0.108E-04
3 -279.5145303068 0.006832 0.156E-05
4 -279.5145350919 0.006853 0.306E-06
5 -279.5145359691 0.006848 0.589E-07
6 -279.5145361505 0.006841 0.139E-07
7 -279.5145361941 0.006837 0.344E-08
8 -279.5145362052 0.006835 0.873E-09
9 -279.5145362081 0.006833 0.210E-09
10 -279.5145362088 0.006833 0.427E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 34.518002 GB ] [ VIRT MEM : 54.777790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25074.580262 s ] [ CPU TIME: 3107698.078647 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.486694 GB ] [ VIRT MEM : 26.418396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25076.526909 s ] [ CPU TIME: 3107700.132253 s ] <<<<< ..
* Energy of state 1 -279.5145362087667
* S^2 of state 1 0.6832767394756416E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.477489 GB ] [ VIRT MEM : 26.418396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25176.498964 s ] [ CPU TIME: 3108640.930177 s ] <<<<< ..
* Number of generators 20971491
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.694252 GB ] [ VIRT MEM : 24.234661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25183.617459 s ] [ CPU TIME: 3109003.535085 s ] <<<<< ..
* Number of selectors 20971491
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5145362087667
.. >>>>> [ RES MEM : 14.995487 GB ] [ VIRT MEM : 27.722790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25192.158954 s ] [ CPU TIME: 3109762.731732 s ] <<<<< ..
* Number of generators 20971491
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.995487 GB ] [ VIRT MEM : 27.722790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25192.612069 s ] [ CPU TIME: 3109763.184272 s ] <<<<< ..
* Number of selectors 20971491
* pt2_n_tasks_max 870
* Number of tasks 22403044
* Number of fragmented tasks 29351
* Number of threads for PT2 128
* Memory (Gb) 53.52876709986478
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.604578 0.168E-02 0.598043 0.102E-01 0.014063 0.263E-03 1532.9386
4 -279.607632 0.353E-02 0.616748 0.216E-01 0.014578 0.592E-03 1933.9647
5 -279.607246 0.269E-02 0.617835 0.163E-01 0.014452 0.467E-03 2335.3922
6 -279.609359 0.311E-02 0.631088 0.193E-01 0.014790 0.516E-03 2747.1449
7 -279.609945 0.267E-02 0.636788 0.172E-01 0.014847 0.436E-03 3116.0443
8 -279.610092 0.231E-02 0.637344 0.148E-01 0.014877 0.377E-03 3492.2991
9 -279.610109 0.203E-02 0.637634 0.130E-01 0.014873 0.331E-03 3856.8100
10 -279.610626 0.188E-02 0.641478 0.122E-01 0.014943 0.304E-03 3938.0487
11 -279.610280 0.174E-02 0.638629 0.115E-01 0.014900 0.277E-03 4041.3762
12 -279.610353 0.158E-02 0.640522 0.106E-01 0.014881 0.253E-03 4352.3300
13 -279.610539 0.147E-02 0.642236 0.990E-02 0.014903 0.233E-03 4499.4390
14 -279.610282 0.138E-02 0.641573 0.917E-02 0.014839 0.226E-03 4793.4609
15 -279.610004 0.132E-02 0.639971 0.868E-02 0.014792 0.216E-03 5029.8959
16 -279.610849 0.150E-02 0.645602 0.993E-02 0.014921 0.241E-03 5066.0586
17 -279.610734 0.141E-02 0.645022 0.934E-02 0.014898 0.227E-03 5154.8549
18 -279.610267 0.141E-02 0.642197 0.924E-02 0.014819 0.228E-03 5386.0210
19 -279.610131 0.134E-02 0.642142 0.874E-02 0.014780 0.219E-03 5686.9715
20 -279.609814 0.131E-02 0.640229 0.851E-02 0.014727 0.215E-03 6020.4292
21 -279.609778 0.125E-02 0.640920 0.814E-02 0.014702 0.206E-03 6057.7651
22 -279.610067 0.123E-02 0.643652 0.823E-02 0.014727 0.198E-03 6255.2687
23 -279.609951 0.118E-02 0.642972 0.789E-02 0.014707 0.190E-03 6344.5272
24 -279.610157 0.114E-02 0.644778 0.777E-02 0.014730 0.183E-03 6532.2163
25 -279.610315 0.111E-02 0.646130 0.757E-02 0.014747 0.177E-03 6619.4505
26 -279.610225 0.107E-02 0.645646 0.729E-02 0.014732 0.170E-03 6682.6089
27 -279.609921 0.107E-02 0.643879 0.724E-02 0.014680 0.172E-03 6983.2822
28 -279.609805 0.104E-02 0.642994 0.704E-02 0.014665 0.166E-03 7252.3713
29 -279.609770 0.100E-02 0.643167 0.679E-02 0.014651 0.161E-03 7517.5156
30 -279.609971 0.991E-03 0.644774 0.675E-02 0.014675 0.158E-03 7803.9068
31 -279.609807 0.975E-03 0.643514 0.667E-02 0.014653 0.154E-03 7869.4085
32 -279.609728 0.948E-03 0.642940 0.648E-02 0.014642 0.150E-03 8113.9238
33 -279.609619 0.925E-03 0.642207 0.632E-02 0.014625 0.146E-03 8203.8271
34 -279.609610 0.898E-03 0.642263 0.615E-02 0.014621 0.142E-03 8469.0638
35 -279.609603 0.872E-03 0.641991 0.597E-02 0.014625 0.138E-03 8575.2944
36 -279.610051 0.960E-03 0.644873 0.649E-02 0.014695 0.151E-03 8654.8413
37 -279.610448 0.102E-02 0.647343 0.676E-02 0.014759 0.162E-03 8714.5691
38 -279.610830 0.106E-02 0.649516 0.694E-02 0.014827 0.172E-03 8776.6393
39 -279.610671 0.105E-02 0.648393 0.685E-02 0.014803 0.169E-03 8905.1571
40 -279.610736 0.102E-02 0.648180 0.668E-02 0.014828 0.166E-03 8968.0811
41 -279.610849 0.100E-02 0.649049 0.657E-02 0.014843 0.163E-03 9143.3221
42 -279.611064 0.998E-03 0.650324 0.652E-02 0.014881 0.163E-03 9349.2665
43 -279.610968 0.979E-03 0.649476 0.642E-02 0.014870 0.159E-03 9599.9477
44 -279.611394 0.105E-02 0.652289 0.688E-02 0.014937 0.169E-03 9633.0976
45 -279.611469 0.103E-02 0.652654 0.673E-02 0.014950 0.166E-03 9761.5103
46 -279.611739 0.104E-02 0.654212 0.676E-02 0.014998 0.169E-03 9787.9010
47 -279.611585 0.103E-02 0.652902 0.675E-02 0.014981 0.167E-03 10023.6740
48 -279.611349 0.103E-02 0.651177 0.681E-02 0.014948 0.166E-03 10096.9245
49 -279.611334 0.101E-02 0.651011 0.667E-02 0.014947 0.163E-03 10215.5994
50 -279.611339 0.992E-03 0.651172 0.654E-02 0.014944 0.160E-03 10358.1452
51 -279.611388 0.972E-03 0.651733 0.641E-02 0.014945 0.157E-03 10462.6607
52 -279.611373 0.953E-03 0.651638 0.629E-02 0.014942 0.154E-03 10534.2455
53 -279.611134 0.965E-03 0.649871 0.642E-02 0.014908 0.154E-03 10576.1725
54 -279.611045 0.951E-03 0.649433 0.631E-02 0.014891 0.153E-03 10696.3334
55 -279.611169 0.943E-03 0.650288 0.626E-02 0.014908 0.151E-03 10726.8252
56 -279.611058 0.932E-03 0.649409 0.621E-02 0.014894 0.149E-03 10777.9718
58 -279.610972 0.907E-03 0.648583 0.605E-02 0.014886 0.145E-03 10911.6206
59 -279.611025 0.893E-03 0.648851 0.595E-02 0.014896 0.143E-03 10928.5083
60 -279.610872 0.891E-03 0.647893 0.593E-02 0.014872 0.142E-03 10982.3766
61 -279.610841 0.877E-03 0.647883 0.583E-02 0.014863 0.140E-03 11064.9573
62 -279.610952 0.870E-03 0.648403 0.576E-02 0.014885 0.140E-03 11093.3477
63 -279.610904 0.857E-03 0.648114 0.567E-02 0.014876 0.138E-03 11224.1774
64 -279.610736 0.860E-03 0.646843 0.573E-02 0.014854 0.137E-03 11242.6428
65 -279.610703 0.849E-03 0.646500 0.565E-02 0.014852 0.136E-03 11302.8659
67 -279.610941 0.842E-03 0.647886 0.557E-02 0.014894 0.135E-03 11388.8761
68 -279.610888 0.831E-03 0.647368 0.551E-02 0.014889 0.133E-03 11436.1344
69 -279.610825 0.821E-03 0.647066 0.544E-02 0.014877 0.132E-03 11519.3797
70 -279.610885 0.811E-03 0.647530 0.538E-02 0.014886 0.130E-03 11546.0006
71 -279.610797 0.805E-03 0.647027 0.533E-02 0.014871 0.129E-03 11664.6409
72 -279.610898 0.800E-03 0.647685 0.529E-02 0.014887 0.129E-03 11686.4406
73 -279.610843 0.790E-03 0.647295 0.524E-02 0.014880 0.127E-03 11738.7099
74 -279.610940 0.786E-03 0.648037 0.523E-02 0.014892 0.126E-03 11883.1700
75 -279.610922 0.775E-03 0.647929 0.516E-02 0.014888 0.124E-03 11916.1561
76 -279.610847 0.769E-03 0.647516 0.510E-02 0.014875 0.123E-03 11984.4089
77 -279.610822 0.759E-03 0.647219 0.505E-02 0.014873 0.122E-03 12095.2993
78 -279.610872 0.751E-03 0.647580 0.499E-02 0.014880 0.120E-03 12151.2505
79 -279.610883 0.741E-03 0.647864 0.494E-02 0.014877 0.119E-03 12164.1063
80 -279.610822 0.735E-03 0.647442 0.489E-02 0.014868 0.118E-03 12310.4384
81 -279.610906 0.730E-03 0.647970 0.486E-02 0.014881 0.117E-03 12358.2851
82 -279.610894 0.721E-03 0.647835 0.480E-02 0.014881 0.115E-03 12414.3490
83 -279.610899 0.713E-03 0.647908 0.474E-02 0.014881 0.114E-03 12473.2342
84 -279.610883 0.704E-03 0.647870 0.468E-02 0.014877 0.113E-03 12527.2040
85 -279.610893 0.696E-03 0.647923 0.463E-02 0.014878 0.112E-03 12573.0541
86 -279.611023 0.700E-03 0.648697 0.464E-02 0.014900 0.112E-03 12655.5985
87 -279.611095 0.696E-03 0.649140 0.461E-02 0.014912 0.112E-03 12731.6057
88 -279.611043 0.690E-03 0.648877 0.456E-02 0.014902 0.111E-03 12737.1542
89 -279.610993 0.684E-03 0.648443 0.453E-02 0.014897 0.110E-03 12812.8079
90 -279.610945 0.678E-03 0.648177 0.449E-02 0.014889 0.109E-03 12833.2099
91 -279.611036 0.677E-03 0.648685 0.447E-02 0.014905 0.109E-03 12974.6683
92 -279.611128 0.677E-03 0.649264 0.446E-02 0.014919 0.109E-03 13039.0734
93 -279.611138 0.670E-03 0.649492 0.441E-02 0.014917 0.108E-03 13105.3062
94 -279.611128 0.662E-03 0.649323 0.437E-02 0.014918 0.107E-03 13127.6654
95 -279.611190 0.658E-03 0.649877 0.436E-02 0.014925 0.106E-03 13170.5673
96 -279.611203 0.652E-03 0.650107 0.432E-02 0.014924 0.105E-03 13243.1817
97 -279.611160 0.646E-03 0.649817 0.428E-02 0.014917 0.104E-03 13328.0021
98 -279.611108 0.642E-03 0.649475 0.425E-02 0.014910 0.103E-03 13362.2810
99 -279.611208 0.643E-03 0.650150 0.427E-02 0.014924 0.103E-03 13385.1444
100 -279.611183 0.637E-03 0.649977 0.423E-02 0.014920 0.102E-03 13428.9391
101 -279.611144 0.632E-03 0.649772 0.419E-02 0.014913 0.101E-03 13481.6112
102 -279.611228 0.631E-03 0.650158 0.417E-02 0.014929 0.102E-03 13497.8821
103 -279.611229 0.625E-03 0.650250 0.413E-02 0.014927 0.101E-03 13578.2975
104 -279.611312 0.625E-03 0.650811 0.412E-02 0.014940 0.100E-03 13674.3868
105 -279.611314 0.620E-03 0.650773 0.409E-02 0.014941 0.996E-04 13743.0827
106 -279.611382 0.618E-03 0.651293 0.409E-02 0.014950 0.991E-04 13754.3480
107 -279.611397 0.612E-03 0.651377 0.405E-02 0.014952 0.982E-04 13807.4965
108 -279.611548 0.625E-03 0.652366 0.413E-02 0.014976 0.100E-03 13815.1269
109 -279.611540 0.619E-03 0.652273 0.410E-02 0.014975 0.992E-04 13865.9260
110 -279.611528 0.614E-03 0.652185 0.406E-02 0.014974 0.983E-04 13926.4380
111 -279.611519 0.608E-03 0.651996 0.403E-02 0.014976 0.974E-04 13978.6025
112 -279.611542 0.603E-03 0.652142 0.399E-02 0.014979 0.966E-04 14015.8245
113 -279.611632 0.605E-03 0.652743 0.400E-02 0.014993 0.967E-04 14062.8124
114 -279.611604 0.600E-03 0.652574 0.397E-02 0.014988 0.959E-04 14139.1889
115 -279.611583 0.595E-03 0.652413 0.394E-02 0.014985 0.952E-04 14193.0542
116 -279.611642 0.591E-03 0.652637 0.391E-02 0.014998 0.946E-04 14211.7504
117 -279.611698 0.589E-03 0.653180 0.392E-02 0.015003 0.939E-04 14255.2693
118 -279.611670 0.584E-03 0.653061 0.388E-02 0.014997 0.933E-04 14314.3281
119 -279.611649 0.580E-03 0.652906 0.386E-02 0.014995 0.925E-04 14333.7034
120 -279.611602 0.577E-03 0.652637 0.383E-02 0.014986 0.921E-04 14441.0342
121 -279.611597 0.572E-03 0.652738 0.380E-02 0.014982 0.915E-04 14461.7627
122 -279.611544 0.570E-03 0.652435 0.378E-02 0.014973 0.911E-04 14528.7622
123 -279.611635 0.573E-03 0.653005 0.380E-02 0.014988 0.916E-04 14601.2479
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598 -279.611678 0.238E-03 0.652484 0.157E-02 0.015016 0.381E-04 25391.8448
599 -279.611670 0.238E-03 0.652424 0.157E-02 0.015015 0.381E-04 25398.2837
600 -279.611668 0.237E-03 0.652401 0.157E-02 0.015015 0.380E-04 25422.2003
601 -279.611654 0.237E-03 0.652298 0.157E-02 0.015013 0.380E-04 25439.1635
602 -279.611664 0.237E-03 0.652353 0.157E-02 0.015015 0.380E-04 25466.7524
604 -279.611678 0.237E-03 0.652412 0.156E-02 0.015017 0.380E-04 25498.5821
606 -279.611666 0.237E-03 0.652343 0.157E-02 0.015015 0.380E-04 25510.4482
607 -279.611694 0.239E-03 0.652516 0.157E-02 0.015020 0.382E-04 25529.0699
608 -279.611709 0.239E-03 0.652612 0.157E-02 0.015022 0.382E-04 25555.1257
609 -279.611704 0.238E-03 0.652583 0.157E-02 0.015021 0.382E-04 25567.7402
611 -279.611698 0.238E-03 0.652548 0.157E-02 0.015020 0.381E-04 25595.2567
612 -279.611702 0.237E-03 0.652593 0.156E-02 0.015021 0.380E-04 25626.8674
614 -279.611695 0.236E-03 0.652513 0.155E-02 0.015020 0.380E-04 25654.6140
616 -279.611702 0.236E-03 0.652553 0.155E-02 0.015022 0.379E-04 25672.1228
617 -279.611724 0.237E-03 0.652692 0.156E-02 0.015025 0.380E-04 25682.2114
618 -279.611709 0.237E-03 0.652600 0.156E-02 0.015023 0.380E-04 25705.0230
619 -279.611711 0.237E-03 0.652630 0.155E-02 0.015023 0.380E-04 25732.7609
620 -279.611713 0.236E-03 0.652616 0.155E-02 0.015023 0.379E-04 25742.0987
622 -279.611725 0.236E-03 0.652702 0.155E-02 0.015025 0.379E-04 25759.7683
623 -279.611733 0.236E-03 0.652771 0.155E-02 0.015026 0.378E-04 25768.9772
624 -279.611744 0.235E-03 0.652825 0.155E-02 0.015028 0.378E-04 25794.9986
625 -279.611741 0.235E-03 0.652815 0.154E-02 0.015028 0.377E-04 25821.4742
626 -279.611729 0.235E-03 0.652744 0.154E-02 0.015026 0.377E-04 25847.6660
627 -279.611726 0.235E-03 0.652729 0.154E-02 0.015025 0.377E-04 25857.4922
628 -279.611722 0.234E-03 0.652707 0.154E-02 0.015025 0.376E-04 25873.6075
629 -279.611721 0.234E-03 0.652694 0.154E-02 0.015025 0.376E-04 25880.6254
630 -279.611742 0.234E-03 0.652821 0.154E-02 0.015028 0.376E-04 25894.5908
632 -279.611730 0.234E-03 0.652744 0.153E-02 0.015026 0.376E-04 25918.8226
633 -279.611735 0.233E-03 0.652777 0.153E-02 0.015027 0.375E-04 25935.4941
634 -279.611739 0.233E-03 0.652805 0.153E-02 0.015028 0.375E-04 25946.1787
635 -279.611739 0.233E-03 0.652805 0.153E-02 0.015027 0.374E-04 25967.0206
637 -279.611717 0.233E-03 0.652669 0.153E-02 0.015024 0.375E-04 25982.0114
638 -279.611720 0.233E-03 0.652666 0.153E-02 0.015025 0.374E-04 26005.7256
639 -279.611728 0.233E-03 0.652731 0.153E-02 0.015026 0.374E-04 26034.4179
640 -279.611728 0.232E-03 0.652728 0.153E-02 0.015026 0.373E-04 26054.7023
642 -279.611740 0.232E-03 0.652785 0.152E-02 0.015028 0.373E-04 26070.5557
643 -279.611738 0.232E-03 0.652774 0.152E-02 0.015028 0.372E-04 26086.5025
645 -279.611758 0.231E-03 0.652903 0.152E-02 0.015031 0.372E-04 26108.4469
646 -279.611771 0.231E-03 0.652977 0.152E-02 0.015033 0.372E-04 26121.8828
647 -279.611777 0.231E-03 0.653018 0.152E-02 0.015034 0.371E-04 26141.9603
650 -279.611804 0.231E-03 0.653166 0.151E-02 0.015039 0.371E-04 26156.9000
651 -279.611798 0.231E-03 0.653132 0.151E-02 0.015038 0.371E-04 26174.4100
653 -279.611806 0.230E-03 0.653191 0.151E-02 0.015039 0.369E-04 26201.8320
656 -279.611811 0.229E-03 0.653191 0.150E-02 0.015041 0.369E-04 26211.1601
657 -279.611796 0.229E-03 0.653085 0.150E-02 0.015038 0.369E-04 26229.6309
658 -279.611798 0.229E-03 0.653109 0.150E-02 0.015039 0.369E-04 26260.4625
659 -279.611791 0.229E-03 0.653061 0.150E-02 0.015037 0.368E-04 26262.4959
661 -279.611815 0.229E-03 0.653227 0.150E-02 0.015041 0.368E-04 26291.0101
662 -279.611820 0.228E-03 0.653267 0.150E-02 0.015042 0.368E-04 26299.8904
663 -279.611818 0.228E-03 0.653253 0.149E-02 0.015041 0.367E-04 26317.0202
664 -279.611821 0.228E-03 0.653277 0.149E-02 0.015042 0.367E-04 26332.6647
665 -279.611825 0.228E-03 0.653311 0.149E-02 0.015042 0.366E-04 26351.9281
666 -279.611820 0.227E-03 0.653263 0.149E-02 0.015042 0.366E-04 26363.8171
668 -279.611817 0.227E-03 0.653251 0.149E-02 0.015041 0.365E-04 26377.2181
669 -279.611821 0.227E-03 0.653271 0.148E-02 0.015042 0.364E-04 26405.0278
672 -279.611841 0.226E-03 0.653382 0.148E-02 0.015045 0.364E-04 26441.9065
674 -279.611843 0.225E-03 0.653413 0.148E-02 0.015045 0.363E-04 26447.7221
675 -279.611842 0.225E-03 0.653407 0.148E-02 0.015045 0.362E-04 26466.0906
677 -279.611835 0.225E-03 0.653339 0.147E-02 0.015045 0.361E-04 26476.9999
678 -279.611829 0.224E-03 0.653303 0.147E-02 0.015044 0.361E-04 26495.3150
679 -279.611834 0.224E-03 0.653304 0.147E-02 0.015045 0.360E-04 26507.8467
680 -279.611850 0.224E-03 0.653399 0.147E-02 0.015048 0.361E-04 26524.3029
681 -279.611844 0.224E-03 0.653353 0.147E-02 0.015047 0.361E-04 26537.4591
682 -279.611844 0.224E-03 0.653343 0.147E-02 0.015047 0.360E-04 26564.6139
683 -279.611831 0.224E-03 0.653259 0.147E-02 0.015045 0.360E-04 26584.9080
684 -279.611836 0.223E-03 0.653301 0.147E-02 0.015046 0.360E-04 26618.4003
685 -279.611831 0.223E-03 0.653276 0.146E-02 0.015045 0.359E-04 26626.3284
686 -279.611831 0.223E-03 0.653281 0.146E-02 0.015045 0.359E-04 26653.1195
688 -279.611818 0.222E-03 0.653186 0.146E-02 0.015043 0.358E-04 26657.6848
689 -279.611817 0.222E-03 0.653183 0.146E-02 0.015043 0.357E-04 26671.2712
690 -279.611826 0.222E-03 0.653236 0.146E-02 0.015044 0.357E-04 26683.8967
693 -279.611818 0.221E-03 0.653172 0.145E-02 0.015043 0.356E-04 26704.8064
694 -279.611822 0.221E-03 0.653206 0.145E-02 0.015044 0.355E-04 26714.3739
695 -279.611821 0.220E-03 0.653188 0.144E-02 0.015044 0.354E-04 26741.5680
696 -279.611813 0.220E-03 0.653140 0.144E-02 0.015042 0.353E-04 26743.2255
698 -279.611830 0.219E-03 0.653251 0.144E-02 0.015045 0.353E-04 26770.1064
701 -279.611836 0.219E-03 0.653279 0.143E-02 0.015046 0.352E-04 26801.1947
704 -279.611828 0.218E-03 0.653254 0.143E-02 0.015044 0.351E-04 26817.9898
705 -279.611819 0.218E-03 0.653206 0.143E-02 0.015042 0.351E-04 26833.8108
707 -279.611804 0.217E-03 0.653118 0.142E-02 0.015040 0.350E-04 26850.3445
708 -279.611808 0.217E-03 0.653142 0.142E-02 0.015040 0.350E-04 26860.0538
710 -279.611804 0.217E-03 0.653102 0.142E-02 0.015040 0.349E-04 26905.0972
711 -279.611807 0.216E-03 0.653110 0.142E-02 0.015041 0.348E-04 26918.3333
712 -279.611800 0.216E-03 0.653069 0.141E-02 0.015040 0.348E-04 26928.5501
713 -279.611792 0.216E-03 0.653030 0.141E-02 0.015038 0.348E-04 26947.9879
715 -279.611798 0.216E-03 0.653076 0.142E-02 0.015039 0.348E-04 26977.0498
717 -279.611810 0.216E-03 0.653161 0.141E-02 0.015041 0.347E-04 26993.5303
718 -279.611811 0.215E-03 0.653159 0.141E-02 0.015041 0.347E-04 27008.7286
719 -279.611812 0.215E-03 0.653144 0.141E-02 0.015042 0.346E-04 27036.4807
720 -279.611809 0.215E-03 0.653132 0.141E-02 0.015041 0.346E-04 27060.0647
721 -279.611807 0.215E-03 0.653121 0.141E-02 0.015041 0.346E-04 27066.3893
723 -279.611794 0.214E-03 0.653045 0.140E-02 0.015039 0.345E-04 27081.3789
725 -279.611806 0.215E-03 0.653118 0.141E-02 0.015041 0.346E-04 27096.1452
726 -279.611811 0.214E-03 0.653146 0.140E-02 0.015042 0.345E-04 27123.1459
729 -279.611805 0.214E-03 0.653139 0.140E-02 0.015040 0.344E-04 27128.4787
734 -279.611758 0.213E-03 0.652833 0.140E-02 0.015033 0.343E-04 27152.4634
735 -279.611774 0.214E-03 0.652933 0.140E-02 0.015035 0.344E-04 27174.3457
737 -279.611772 0.213E-03 0.652921 0.140E-02 0.015035 0.343E-04 27181.7721
738 -279.611771 0.213E-03 0.652907 0.140E-02 0.015035 0.343E-04 27211.4750
740 -279.611763 0.213E-03 0.652852 0.139E-02 0.015034 0.342E-04 27215.5665
741 -279.611761 0.212E-03 0.652851 0.139E-02 0.015033 0.342E-04 27241.7447
743 -279.611729 0.212E-03 0.652626 0.139E-02 0.015028 0.342E-04 27265.2087
744 -279.611721 0.212E-03 0.652588 0.139E-02 0.015027 0.341E-04 27267.4003
746 -279.611729 0.212E-03 0.652620 0.139E-02 0.015029 0.341E-04 27315.9893
747 -279.611719 0.212E-03 0.652575 0.138E-02 0.015027 0.341E-04 27329.2440
748 -279.611722 0.211E-03 0.652589 0.138E-02 0.015027 0.341E-04 27354.9371
752 -279.611716 0.211E-03 0.652558 0.138E-02 0.015026 0.339E-04 27384.6843
754 -279.611727 0.210E-03 0.652614 0.138E-02 0.015028 0.340E-04 27388.6454
756 -279.611731 0.210E-03 0.652651 0.138E-02 0.015028 0.339E-04 27408.4146
757 -279.611723 0.210E-03 0.652600 0.138E-02 0.015027 0.339E-04 27418.3764
759 -279.611716 0.210E-03 0.652536 0.137E-02 0.015026 0.338E-04 27432.3369
760 -279.611705 0.210E-03 0.652464 0.137E-02 0.015025 0.338E-04 27442.1646
761 -279.611691 0.210E-03 0.652373 0.137E-02 0.015022 0.339E-04 27473.5521
764 -279.611689 0.209E-03 0.652357 0.137E-02 0.015022 0.337E-04 27505.4916
766 -279.611680 0.209E-03 0.652304 0.137E-02 0.015020 0.337E-04 27520.1842
767 -279.611676 0.209E-03 0.652283 0.137E-02 0.015020 0.336E-04 27530.8340
769 -279.611667 0.208E-03 0.652222 0.136E-02 0.015018 0.336E-04 27563.5563
770 -279.611673 0.208E-03 0.652243 0.136E-02 0.015020 0.336E-04 27607.3488
772 -279.611663 0.208E-03 0.652186 0.136E-02 0.015018 0.335E-04 27621.3665
775 -279.611675 0.208E-03 0.652215 0.136E-02 0.015021 0.335E-04 27651.0931
777 -279.611678 0.207E-03 0.652248 0.135E-02 0.015021 0.334E-04 27667.4221
780 -279.611679 0.207E-03 0.652249 0.135E-02 0.015022 0.334E-04 27699.8686
781 -279.611689 0.207E-03 0.652321 0.135E-02 0.015023 0.334E-04 27721.2639
785 -279.611682 0.206E-03 0.652287 0.135E-02 0.015022 0.332E-04 27738.5946
786 -279.611691 0.206E-03 0.652344 0.134E-02 0.015023 0.332E-04 27754.4237
789 -279.611694 0.205E-03 0.652367 0.134E-02 0.015023 0.331E-04 27799.2856
791 -279.611704 0.205E-03 0.652404 0.134E-02 0.015026 0.331E-04 27807.7237
793 -279.611701 0.205E-03 0.652379 0.133E-02 0.015025 0.330E-04 27826.5155
794 -279.611687 0.205E-03 0.652283 0.134E-02 0.015023 0.330E-04 27842.0511
796 -279.611681 0.204E-03 0.652251 0.133E-02 0.015022 0.330E-04 27876.8012
797 -279.611675 0.204E-03 0.652220 0.133E-02 0.015021 0.329E-04 27894.7176
799 -279.611672 0.204E-03 0.652211 0.133E-02 0.015021 0.329E-04 27914.2634
800 -279.611669 0.204E-03 0.652178 0.133E-02 0.015020 0.328E-04 27928.0452
801 -279.611670 0.203E-03 0.652184 0.133E-02 0.015021 0.328E-04 27962.8890
802 -279.611662 0.203E-03 0.652139 0.133E-02 0.015019 0.328E-04 27964.3810
803 -279.611666 0.203E-03 0.652149 0.132E-02 0.015020 0.328E-04 27973.1974
804 -279.611672 0.203E-03 0.652187 0.132E-02 0.015021 0.327E-04 27981.5767
805 -279.611669 0.203E-03 0.652175 0.132E-02 0.015021 0.327E-04 28015.5212
808 -279.611658 0.202E-03 0.652117 0.132E-02 0.015018 0.326E-04 28045.0014
809 -279.611652 0.202E-03 0.652075 0.132E-02 0.015017 0.326E-04 28055.8616
810 -279.611656 0.202E-03 0.652114 0.132E-02 0.015018 0.326E-04 28060.7590
812 -279.611651 0.202E-03 0.652088 0.131E-02 0.015017 0.325E-04 28073.6082
815 -279.611667 0.201E-03 0.652193 0.131E-02 0.015020 0.325E-04 28083.8992
817 -279.611668 0.201E-03 0.652194 0.131E-02 0.015020 0.324E-04 28104.1383
820 -279.611665 0.201E-03 0.652177 0.131E-02 0.015019 0.324E-04 28132.5939
821 -279.611662 0.200E-03 0.652152 0.131E-02 0.015019 0.323E-04 28147.9192
822 -279.611662 0.200E-03 0.652154 0.130E-02 0.015019 0.323E-04 28162.3887
824 -279.611688 0.201E-03 0.652295 0.131E-02 0.015023 0.324E-04 28175.3163
826 -279.611683 0.200E-03 0.652261 0.131E-02 0.015023 0.324E-04 28197.3224
829 -279.611699 0.200E-03 0.652354 0.130E-02 0.015025 0.323E-04 28220.5704
831 -279.611694 0.200E-03 0.652324 0.130E-02 0.015024 0.323E-04 28235.7976
832 -279.611698 0.200E-03 0.652368 0.130E-02 0.015025 0.323E-04 28266.4403
833 -279.611693 0.200E-03 0.652329 0.130E-02 0.015024 0.322E-04 28284.5014
835 -279.611695 0.199E-03 0.652335 0.130E-02 0.015025 0.322E-04 28307.4206
837 -279.611703 0.200E-03 0.652372 0.130E-02 0.015026 0.323E-04 28322.7452
839 -279.611708 0.199E-03 0.652414 0.130E-02 0.015027 0.322E-04 28337.6432
840 -279.611702 0.199E-03 0.652381 0.130E-02 0.015026 0.322E-04 28350.0446
841 -279.611711 0.199E-03 0.652436 0.130E-02 0.015027 0.322E-04 28363.8577
843 -279.611701 0.199E-03 0.652384 0.130E-02 0.015026 0.322E-04 28373.9783
846 -279.611696 0.198E-03 0.652339 0.129E-02 0.015025 0.321E-04 28396.9963
849 -279.611685 0.198E-03 0.652253 0.129E-02 0.015024 0.320E-04 28410.7248
850 -279.611688 0.198E-03 0.652278 0.129E-02 0.015024 0.320E-04 28425.8431
851 -279.611681 0.198E-03 0.652230 0.129E-02 0.015023 0.319E-04 28443.8357
852 -279.611683 0.197E-03 0.652250 0.129E-02 0.015023 0.319E-04 28458.7601
853 -279.611681 0.197E-03 0.652219 0.128E-02 0.015023 0.319E-04 28461.9181
857 -279.611668 0.197E-03 0.652142 0.128E-02 0.015021 0.318E-04 28499.5827
859 -279.611682 0.197E-03 0.652219 0.128E-02 0.015023 0.318E-04 28512.2491
862 -279.611681 0.196E-03 0.652203 0.128E-02 0.015023 0.317E-04 28546.3259
863 -279.611688 0.196E-03 0.652239 0.128E-02 0.015025 0.317E-04 28547.5015
866 -279.611695 0.195E-03 0.652293 0.127E-02 0.015026 0.316E-04 28572.6172
867 -279.611689 0.195E-03 0.652244 0.127E-02 0.015025 0.316E-04 28576.9460
870 -279.611704 0.195E-03 0.652378 0.127E-02 0.015027 0.315E-04 28600.2342
872 -279.611707 0.195E-03 0.652372 0.127E-02 0.015027 0.314E-04 28627.6253
873 -279.611705 0.194E-03 0.652361 0.127E-02 0.015027 0.314E-04 28635.2738
879 -279.611687 0.194E-03 0.652226 0.126E-02 0.015025 0.312E-04 28678.5373
880 -279.611689 0.193E-03 0.652241 0.126E-02 0.015025 0.312E-04 28721.2180
885 -279.611681 0.193E-03 0.652199 0.126E-02 0.015024 0.311E-04 28724.6351
886 -279.611675 0.192E-03 0.652171 0.125E-02 0.015022 0.311E-04 28725.8447
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.502236257337907E-002
-------
.. >>>>> [ RES MEM : 20.310387 GB ] [ VIRT MEM : 34.182755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54002.937353 s ] [ CPU TIME: 6769747.091357 s ] <<<<< ..
* Number of generators 20971491
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.310387 GB ] [ VIRT MEM : 34.182755 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54003.420242 s ] [ CPU TIME: 6769747.574066 s ] <<<<< ..
* Number of selectors 20971491
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8928217803443275
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -279.51453621
# PT2 -0.09713904 0.00019248
# rPT2 -0.09570138 0.00018963
#
# E+PT2 -279.61167525 0.00019248
# E+rPT2 -279.61023759 0.00018963
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 6.832767394756416E-003
E = -279.514536208767
Variance = 0.652171035499767 +/- 1.254618388276633E-003
PT norm = 0.122565747961570 +/- 1.268094685417225E-004
PT2 = -9.713904389181689E-002 +/- 1.924794724287695E-004
rPT2 = -9.570138301735635E-002 +/- 1.896307702431084E-004
E+PT2 = -279.611675252659 +/- 1.924794724287695E-004
E+rPT2 = -279.610237591784 +/- 1.896307702431084E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.107726414916
Ven = -1076.49783167424
Vee = 305.661489168828
Vecp = 0.000000000000000E+000
T = 279.214079881734
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1053 -279.63919251
-0.1152 -279.63384620
-0.1247 -279.63237354
-0.1336 -279.63304449
-0.1438 -279.63246033
-0.1552 -279.63354771
-0.1743 -279.63369511
=========== ===================
* Number of unique alpha determinants 1351321
* Number of unique beta determinants 1351115
.. >>>>> [ RES MEM : 23.770634 GB ] [ VIRT MEM : 39.894176 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54866.912011 s ] [ CPU TIME: 6859330.131113 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) 65.84313834458590
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -279.5145362088 0.006833 0.227E-02
1 -279.5271660053 0.006848 0.163E-03
2 -279.5273831390 0.006753 0.105E-04
3 -279.5274165498 0.006780 0.152E-05
4 -279.5274217021 0.006790 0.351E-06
5 -279.5274227366 0.006782 0.684E-07
6 -279.5274229584 0.006776 0.155E-07
7 -279.5274230119 0.006774 0.361E-08
8 -279.5274230234 0.006773 0.795E-09
9 -279.5274230260 0.006772 0.163E-09
10 -279.5274230266 0.006772 0.297E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 67.568836 GB ] [ VIRT MEM : 96.269192 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62100.250716 s ] [ CPU TIME: 7620112.591153 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.506279 GB ] [ VIRT MEM : 39.550423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62104.136929 s ] [ CPU TIME: 7620116.459281 s ] <<<<< ..
* Energy of state 1 -279.5274230265566
* S^2 of state 1 0.6772097270628540E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.499386 GB ] [ VIRT MEM : 39.550423 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62318.271076 s ] [ CPU TIME: 7622279.210218 s ] <<<<< ..
* Number of generators 41942988
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.877769 GB ] [ VIRT MEM : 35.334049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62332.043454 s ] [ CPU TIME: 7622797.271250 s ] <<<<< ..
* Number of selectors 41942988
* pt2_n_tasks_max 870
* PT2 Energy denominator -279.5274230265566
.. >>>>> [ RES MEM : 28.222801 GB ] [ VIRT MEM : 42.044994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62358.701020 s ] [ CPU TIME: 7625444.314987 s ] <<<<< ..
* Number of generators 41942988
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.222801 GB ] [ VIRT MEM : 42.044994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62359.685968 s ] [ CPU TIME: 7625445.299657 s ] <<<<< ..
* Number of selectors 41942988
* pt2_n_tasks_max 870
* Number of tasks 43395744
* Number of fragmented tasks 29898
* Number of threads for PT2 128
* Memory (Gb) 55.81548505559564
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -279.611854 0.655E-02 0.586937 0.478E-01 0.012653 0.939E-03 3035.6801
4 -279.612497 0.445E-02 0.589519 0.322E-01 0.012781 0.645E-03 3845.6952
5 -279.611389 0.356E-02 0.581535 0.257E-01 0.012620 0.517E-03 4639.5129
6 -279.611809 0.290E-02 0.583429 0.209E-01 0.012696 0.423E-03 5409.4334
7 -279.611259 0.250E-02 0.579833 0.179E-01 0.012609 0.365E-03 6155.6264
8 -279.611277 0.215E-02 0.581387 0.155E-01 0.012577 0.316E-03 6890.6371
9 -279.612404 0.222E-02 0.588546 0.155E-01 0.012761 0.338E-03 7642.5705
10 -279.612454 0.198E-02 0.587725 0.138E-01 0.012795 0.303E-03 7771.4309
11 -279.611923 0.187E-02 0.584055 0.130E-01 0.012713 0.286E-03 7976.3153
12 -279.611197 0.186E-02 0.578393 0.132E-01 0.012616 0.279E-03 8536.7258
13 -279.611547 0.174E-02 0.581395 0.125E-01 0.012655 0.259E-03 8870.0862
14 -279.611568 0.161E-02 0.581810 0.116E-01 0.012652 0.239E-03 9446.5857
15 -279.612214 0.164E-02 0.586293 0.117E-01 0.012745 0.242E-03 9927.5460
16 -279.612561 0.157E-02 0.588400 0.111E-01 0.012804 0.234E-03 9945.8566
17 -279.612517 0.147E-02 0.587908 0.105E-01 0.012801 0.219E-03 10150.3878
18 -279.612368 0.140E-02 0.586773 0.991E-02 0.012778 0.208E-03 10695.4851
19 -279.612003 0.137E-02 0.584316 0.969E-02 0.012721 0.205E-03 11299.8258
20 -279.612366 0.135E-02 0.585977 0.934E-02 0.012794 0.208E-03 11975.7359
21 -279.612604 0.131E-02 0.588103 0.914E-02 0.012820 0.199E-03 12082.2093
22 -279.612040 0.137E-02 0.584560 0.942E-02 0.012731 0.210E-03 12402.4993
23 -279.612255 0.133E-02 0.585922 0.909E-02 0.012768 0.204E-03 12603.0845
24 -279.612258 0.127E-02 0.586195 0.870E-02 0.012764 0.195E-03 12938.3908
25 -279.612032 0.124E-02 0.584389 0.854E-02 0.012736 0.189E-03 13116.1941
26 -279.612434 0.126E-02 0.586960 0.861E-02 0.012798 0.192E-03 13202.1363
27 -279.612567 0.122E-02 0.587693 0.831E-02 0.012821 0.187E-03 13840.4698
28 -279.613182 0.133E-02 0.591795 0.901E-02 0.012916 0.204E-03 14384.8954
29 -279.613573 0.134E-02 0.594319 0.905E-02 0.012978 0.206E-03 14922.5687
30 -279.613417 0.130E-02 0.593349 0.880E-02 0.012952 0.200E-03 15486.4996
31 -279.613146 0.129E-02 0.591480 0.871E-02 0.012912 0.198E-03 15581.9581
32 -279.613195 0.125E-02 0.592151 0.846E-02 0.012912 0.192E-03 16123.5053
33 -279.613198 0.121E-02 0.592008 0.821E-02 0.012916 0.186E-03 16310.0610
34 -279.613148 0.117E-02 0.592097 0.796E-02 0.012900 0.181E-03 16890.0585
35 -279.613270 0.115E-02 0.592993 0.779E-02 0.012916 0.176E-03 17023.0959
36 -279.612951 0.116E-02 0.590741 0.790E-02 0.012871 0.177E-03 17153.4646
37 -279.612775 0.114E-02 0.589223 0.781E-02 0.012850 0.174E-03 17302.8517
38 -279.613033 0.114E-02 0.590515 0.772E-02 0.012900 0.176E-03 17376.4873
39 -279.613192 0.112E-02 0.591540 0.758E-02 0.012925 0.174E-03 17560.2153
40 -279.613056 0.110E-02 0.590475 0.747E-02 0.012907 0.170E-03 17762.8024
41 -279.613164 0.108E-02 0.590762 0.729E-02 0.012934 0.168E-03 18199.1339
42 -279.612905 0.108E-02 0.589064 0.731E-02 0.012895 0.168E-03 18645.2249
43 -279.613161 0.109E-02 0.591045 0.741E-02 0.012928 0.168E-03 19105.1920
44 -279.613268 0.107E-02 0.591353 0.725E-02 0.012954 0.166E-03 19169.7155
45 -279.613362 0.105E-02 0.592111 0.713E-02 0.012967 0.162E-03 19440.3060
46 -279.613474 0.103E-02 0.592976 0.703E-02 0.012981 0.159E-03 19516.4063
47 -279.613453 0.101E-02 0.593128 0.689E-02 0.012972 0.156E-03 19969.5759
48 -279.613410 0.991E-03 0.592895 0.675E-02 0.012964 0.153E-03 20117.6200
49 -279.613524 0.977E-03 0.593767 0.667E-02 0.012978 0.151E-03 20243.8137
50 -279.613505 0.956E-03 0.593796 0.652E-02 0.012972 0.148E-03 20546.8736
51 -279.613408 0.942E-03 0.593021 0.644E-02 0.012958 0.145E-03 20739.5033
52 -279.613362 0.925E-03 0.592724 0.632E-02 0.012950 0.143E-03 20844.7051
53 -279.613180 0.926E-03 0.591562 0.631E-02 0.012920 0.143E-03 20935.1670
54 -279.613230 0.910E-03 0.591847 0.619E-02 0.012928 0.141E-03 21138.0022
55 -279.613161 0.895E-03 0.591629 0.608E-02 0.012913 0.139E-03 21302.2007
56 -279.613195 0.880E-03 0.592257 0.600E-02 0.012910 0.137E-03 21366.0779
57 -279.613128 0.867E-03 0.591727 0.592E-02 0.012901 0.134E-03 21419.9558
58 -279.613251 0.860E-03 0.592615 0.588E-02 0.012919 0.133E-03 21718.4429
59 -279.613281 0.847E-03 0.592925 0.579E-02 0.012921 0.131E-03 21738.8137
60 -279.613334 0.835E-03 0.593245 0.570E-02 0.012929 0.129E-03 21876.0257
61 -279.613461 0.831E-03 0.593818 0.564E-02 0.012955 0.130E-03 21961.6715
62 -279.613492 0.818E-03 0.593912 0.555E-02 0.012962 0.128E-03 22066.3658
63 -279.613456 0.805E-03 0.593610 0.547E-02 0.012957 0.126E-03 22326.8370
64 -279.613607 0.807E-03 0.594532 0.546E-02 0.012983 0.127E-03 22380.2259
65 -279.613662 0.796E-03 0.594976 0.539E-02 0.012990 0.125E-03 22464.5162
66 -279.613552 0.794E-03 0.594221 0.538E-02 0.012974 0.124E-03 22496.9976
67 -279.613805 0.822E-03 0.595914 0.557E-02 0.013013 0.128E-03 22596.5130
68 -279.613796 0.810E-03 0.595741 0.549E-02 0.013013 0.127E-03 22772.6543
69 -279.613846 0.800E-03 0.596047 0.541E-02 0.013022 0.125E-03 22998.4996
70 -279.613855 0.788E-03 0.595941 0.534E-02 0.013027 0.123E-03 23033.8407
Reference in New Issue Copy Permalink