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Ec/output/cyclopentadiene.fci.out

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Master : irene4720
Slaves : irene4723,irene4721,irene4722,irene4724
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
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 cyclopentadiene
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/05/2021 17:27:54
===============
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 : cyclopentadiene
Task server running : tcp://10.131.5.1:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000276 s ] [ CPU TIME: 0.025068 s ] <<<<< ..
* mo_num 100
MO map initialized: 12753775
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016373 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088491 s ] [ CPU TIME: 2.588971 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016624 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093673 s ] [ CPU TIME: 3.246883 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016624 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095498 s ] [ CPU TIME: 3.479798 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016624 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.097006 s ] [ CPU TIME: 3.671260 s ] <<<<< ..
AO map initialized : 15487395
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101820 s ] [ CPU TIME: 4.277195 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.102561 s ] [ CPU TIME: 4.371593 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016827 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103306 s ] [ CPU TIME: 4.464198 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016945 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107479 s ] [ CPU TIME: 4.955482 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016987 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111455 s ] [ CPU TIME: 5.441424 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116493 s ] [ CPU TIME: 6.033685 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117660 s ] [ CPU TIME: 6.182563 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017193 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121488 s ] [ CPU TIME: 6.659719 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019669 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.198363 s ] [ CPU TIME: 11.589091 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.200861 s ] [ CPU TIME: 11.891342 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019928 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.204417 s ] [ CPU TIME: 12.343570 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019936 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.207705 s ] [ CPU TIME: 12.762248 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019951 GB ] [ VIRT MEM : 8.758144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210873 s ] [ CPU TIME: 13.165252 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0783 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10511221
cpu time : 267.109881000000 s
wall time : 2.76077198982239 s ( x 96.7518802656297 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.173985 GB ] [ VIRT MEM : 8.963657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.864304 s ] [ CPU TIME: 270.827274 s ] <<<<< ..
Read mo_coef
Buffers : 34.28730 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.957386 GB ] [ VIRT MEM : 12.199894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.992526 s ] [ CPU TIME: 279.665550 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.957386 GB ] [ VIRT MEM : 12.199894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.993710 s ] [ CPU TIME: 279.819266 s ] <<<<< ..
32.38095 % in 2.88697791099548 s 132.194458007812 MB
Molecular integrals provided:
Size of MO map 151.104217529297 MB
Number of MO integrals: 7060199
cpu time : 365.989504000000 s
wall time : 3.84703087806702 s ( x 95.1355774362527 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.744916 s ] [ CPU TIME: 641.857264 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.874470 s ] [ CPU TIME: 658.310759 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.906279 s ] [ CPU TIME: 660.609484 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.767723 GB ] [ VIRT MEM : 9.680733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.909432 s ] [ CPU TIME: 660.609753 s ] <<<<< ..
* Dimension of the psi arrays 5242880
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.924026 GB ] [ VIRT MEM : 9.852612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.005980 s ] [ CPU TIME: 660.705263 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.963039 GB ] [ VIRT MEM : 9.895584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.103975 s ] [ CPU TIME: 660.715933 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.963039 GB ] [ VIRT MEM : 9.895584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.104584 s ] [ CPU TIME: 660.716218 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.803890 GB ] [ VIRT MEM : 12.019875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.437231 s ] [ CPU TIME: 701.517409 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.803890 GB ] [ VIRT MEM : 12.019875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.438343 s ] [ CPU TIME: 701.631695 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.803890 GB ] [ VIRT MEM : 12.019875 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.462525 s ] [ CPU TIME: 704.026437 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.807938 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.572431 s ] [ CPU TIME: 717.987810 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.807938 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.606375 s ] [ CPU TIME: 722.329607 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.807938 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.607074 s ] [ CPU TIME: 722.419635 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.642371 s ] [ CPU TIME: 726.932758 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.643635 s ] [ CPU TIME: 727.093719 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.643876 s ] [ CPU TIME: 727.125501 s ] <<<<< ..
* Nuclear repulsion energy 156.8900159770432
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.808086 GB ] [ VIRT MEM : 12.079983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.644793 s ] [ CPU TIME: 727.241783 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 12.402267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.975200 s ] [ CPU TIME: 769.292886 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.402401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.007251 s ] [ CPU TIME: 772.510715 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.008126 s ] [ CPU TIME: 772.624816 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.008867 s ] [ CPU TIME: 772.719077 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.009642 s ] [ CPU TIME: 772.817080 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.010386 s ] [ CPU TIME: 772.912306 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.011054 s ] [ CPU TIME: 772.998351 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.011889 s ] [ CPU TIME: 773.103320 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.012668 s ] [ CPU TIME: 773.202814 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.013470 s ] [ CPU TIME: 773.305356 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.101341 GB ] [ VIRT MEM : 12.574280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.014106 s ] [ CPU TIME: 773.387669 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.140121 GB ] [ VIRT MEM : 12.615376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.030377 s ] [ CPU TIME: 775.297060 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.140121 GB ] [ VIRT MEM : 12.615376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.030807 s ] [ CPU TIME: 775.353455 s ] <<<<< ..
* Energy of state 1 -192.8083197854752
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.128716 s ] [ CPU TIME: 787.829660 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.129504 s ] [ CPU TIME: 787.931574 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.130346 s ] [ CPU TIME: 788.039327 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.140335 GB ] [ VIRT MEM : 12.615562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.131109 s ] [ CPU TIME: 788.137892 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.140751 GB ] [ VIRT MEM : 13.174183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.131756 s ] [ CPU TIME: 788.219438 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.140976 GB ] [ VIRT MEM : 13.432098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.132840 s ] [ CPU TIME: 788.357351 s ] <<<<< ..
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8083197854752
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.142910 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.625400 s ] [ CPU TIME: 836.233524 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.749321 s ] [ CPU TIME: 836.357056 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.749948 s ] [ CPU TIME: 836.357315 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.750626 s ] [ CPU TIME: 836.357562 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.143105 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.751206 s ] [ CPU TIME: 836.357790 s ] <<<<< ..
Overlap of perturbed states:
0.420291901602726
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio -0.1276629947999061E-11
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.80831979
# PT2 -0.82212173 0.00000000
# rPT2 -0.57883997 0.00000000
#
# E+PT2 -193.63044151 0.00000000
# E+rPT2 -193.38715976 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.808319785475
Variance = 2.06876511637881 +/- 0.000000000000000E+000
PT norm = 0.648299237700250 +/- 0.000000000000000E+000
PT2 = -0.822121726599618 +/- 0.000000000000000E+000
rPT2 = -0.578839973439190 +/- 0.000000000000000E+000
E+PT2 = -193.630441512075 +/- 0.000000000000000E+000
E+rPT2 = -193.387159758914 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.141674 GB ] [ VIRT MEM : 13.646954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.048223 s ] [ CPU TIME: 836.654952 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 156.890015977043
Ven = -762.516857095454
Vee = 220.156694978603
Vecp = 0.000000000000000E+000
T = 192.661826354333
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.157722 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.192074 s ] [ CPU TIME: 854.857179 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.157726 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.196329 s ] [ CPU TIME: 855.395442 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.157726 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.200353 s ] [ CPU TIME: 855.901631 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.157726 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.273890 s ] [ CPU TIME: 865.218592 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.159199 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.428495 s ] [ CPU TIME: 885.003826 s ] <<<<< ..
* Energy of state 1 -192.8283768573108
* S^2 of state 1 0.1820347637535823E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.159424 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.946832 s ] [ CPU TIME: 913.142280 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 : 2.159424 GB ] [ VIRT MEM : 13.670437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.947279 s ] [ CPU TIME: 913.200440 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8283768573108
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.360963401591195
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3387281363900307E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.82837686
# PT2 -0.77856882 0.00000000
# rPT2 -0.57207183 0.00000000
#
# E+PT2 -193.60694568 0.00000000
# E+rPT2 -193.40044868 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.820347637535823E-002
E = -192.828376857311
Variance = 2.03875788646923 +/- 0.000000000000000E+000
PT norm = 0.600802298257251 +/- 0.000000000000000E+000
PT2 = -0.778568819401604 +/- 0.000000000000000E+000
rPT2 = -0.572071826833350 +/- 0.000000000000000E+000
E+PT2 = -193.606945676712 +/- 0.000000000000000E+000
E+rPT2 = -193.400448684144 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.454469335264
Vee = 220.071405281162
Vecp = 0.000000000000000E+000
T = 192.664671219748
Starting slaves
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5788 -194.52368377
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.376671 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.281621 s ] [ CPU TIME: 1050.896088 s ] <<<<< ..
* Energy of state 1 -192.8393991865325
* S^2 of state 1 0.9156508296991680E-02
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.376789 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.384662 s ] [ CPU TIME: 1149.041947 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 6
* Number of unique alpha determinants 6
.. >>>>> [ RES MEM : 2.376789 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.385070 s ] [ CPU TIME: 1149.096450 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8393991865325
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.335548396431266
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5208428832300611E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.83939919
# PT2 -0.75543179 0.00000000
# rPT2 -0.56563416 0.00000000
#
# E+PT2 -193.59483098 0.00000000
# E+rPT2 -193.40503334 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 9.156508296991680E-003
E = -192.839399186533
Variance = 2.01866079795267 +/- 0.000000000000000E+000
PT norm = 0.579265393780145 +/- 0.000000000000000E+000
PT2 = -0.755431792694168 +/- 0.000000000000000E+000
rPT2 = -0.565634158007876 +/- 0.000000000000000E+000
E+PT2 = -193.594830979227 +/- 0.000000000000000E+000
E+rPT2 = -193.405033344540 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.421605694302
Vee = 220.023820184073
Vecp = 0.000000000000000E+000
T = 192.668370346653
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5721 -193.80785626
-0.5788 -194.17495824
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.377342 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.433069 s ] [ CPU TIME: 1290.779993 s ] <<<<< ..
* Energy of state 1 -192.8479521819131
* S^2 of state 1 0.1752693840245459E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.377453 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.419448 s ] [ CPU TIME: 1376.643960 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 12
* Number of unique alpha determinants 13
.. >>>>> [ RES MEM : 2.377525 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.419869 s ] [ CPU TIME: 1376.701292 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8479521819131
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.320285651825332
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6623875053794871E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.84795218
# PT2 -0.73763574 0.00000000
# rPT2 -0.55869405 0.00000000
#
# E+PT2 -193.58558792 0.00000000
# E+rPT2 -193.40664624 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.752693840245459E-002
E = -192.847952181913
Variance = 2.00104724961701 +/- 0.000000000000000E+000
PT norm = 0.565937851557335 +/- 0.000000000000000E+000
PT2 = -0.737635742186237 +/- 0.000000000000000E+000
rPT2 = -0.558694053189501 +/- 0.000000000000000E+000
E+PT2 = -193.585587924099 +/- 0.000000000000000E+000
E+rPT2 = -193.406646235103 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.491948123739
Vee = 220.050244354826
Vecp = 0.000000000000000E+000
T = 192.703735609956
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5656 -193.53648755
-0.5721 -193.66431280
-0.5788 -193.93527419
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.383530 GB ] [ VIRT MEM : 13.930214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.750495 s ] [ CPU TIME: 1594.063264 s ] <<<<< ..
* Energy of state 1 -192.8581877357379
* S^2 of state 1 0.7538379459112014E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.383991 GB ] [ VIRT MEM : 13.930252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.560052 s ] [ CPU TIME: 1700.388131 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 23
* Number of unique alpha determinants 23
.. >>>>> [ RES MEM : 2.383991 GB ] [ VIRT MEM : 13.930252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.560591 s ] [ CPU TIME: 1700.458666 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8581877357379
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.305385108086305
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8302689771927727E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.85818774
# PT2 -0.71894879 0.00000000
# rPT2 -0.55075608 0.00000000
#
# E+PT2 -193.57713653 0.00000000
# E+rPT2 -193.40894382 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 7.538379459112014E-003
E = -192.858187735738
Variance = 1.97888601173496 +/- 0.000000000000000E+000
PT norm = 0.552616601348806 +/- 0.000000000000000E+000
PT2 = -0.718948790265052 +/- 0.000000000000000E+000
rPT2 = -0.550756084018019 +/- 0.000000000000000E+000
E+PT2 = -193.577136526003 +/- 0.000000000000000E+000
E+rPT2 = -193.408943819756 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.532178386840
Vee = 220.058263213519
Vecp = 0.000000000000000E+000
T = 192.725711460540
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5587 -193.56835597
-0.5656 -193.55398516
-0.5721 -193.61782268
-0.5788 -193.80101950
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.388836 GB ] [ VIRT MEM : 14.088352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.600731 s ] [ CPU TIME: 1791.985726 s ] <<<<< ..
* Energy of state 1 -192.8688492856418
* S^2 of state 1 0.2392091296877913E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.388950 GB ] [ VIRT MEM : 14.088535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.126422 s ] [ CPU TIME: 1858.731559 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 41
* Number of unique alpha determinants 41
.. >>>>> [ RES MEM : 2.388950 GB ] [ VIRT MEM : 14.088535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.126888 s ] [ CPU TIME: 1858.794400 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8688492856418
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.292272657959606
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1004191636534090
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.86884929
# PT2 -0.70072052 0.00000000
# rPT2 -0.54223892 0.00000000
#
# E+PT2 -193.56956981 0.00000000
# E+rPT2 -193.41108820 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.392091296877913E-003
E = -192.868849285642
Variance = 1.95565603431227 +/- 0.000000000000000E+000
PT norm = 0.540622472673497 +/- 0.000000000000000E+000
PT2 = -0.700720524427079 +/- 0.000000000000000E+000
rPT2 = -0.542238915379870 +/- 0.000000000000000E+000
E+PT2 = -193.569569810069 +/- 0.000000000000000E+000
E+rPT2 = -193.411088201022 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.570449164025
Vee = 220.064747772627
Vecp = 0.000000000000000E+000
T = 192.746836128713
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5508 -193.54760857
-0.5587 -193.55739247
-0.5656 -193.55323047
-0.5721 -193.59283539
-0.5788 -193.72102758
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.394264 GB ] [ VIRT MEM : 14.266422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.110131 s ] [ CPU TIME: 1958.197378 s ] <<<<< ..
* Energy of state 1 -192.8827031057685
* S^2 of state 1 0.1251145745184865E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.394318 GB ] [ VIRT MEM : 14.266422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.221900 s ] [ CPU TIME: 1972.336060 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 72
* Number of unique alpha determinants 72
.. >>>>> [ RES MEM : 2.394318 GB ] [ VIRT MEM : 14.266422 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.222444 s ] [ CPU TIME: 1972.409459 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8827031057685
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.277849472488507
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1228602242923606
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.88270311
# PT2 -0.67859829 0.00000000
# rPT2 -0.53104712 0.00000000
#
# E+PT2 -193.56130139 0.00000000
# E+rPT2 -193.41375023 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.251145745184865E-002
E = -192.882703105768
Variance = 1.92420132113278 +/- 0.000000000000000E+000
PT norm = 0.527114287881203 +/- 0.000000000000000E+000
PT2 = -0.678598288448314 +/- 0.000000000000000E+000
rPT2 = -0.531047124922155 +/- 0.000000000000000E+000
E+PT2 = -193.561301394217 +/- 0.000000000000000E+000
E+rPT2 = -193.413750230691 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.554791393719
Vee = 220.031588692883
Vecp = 0.000000000000000E+000
T = 192.750483618024
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5422 -193.54006275
-0.5508 -193.54311255
-0.5587 -193.54958219
-0.5656 -193.54928586
-0.5721 -193.57495321
-0.5788 -193.66393975
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.402313 GB ] [ VIRT MEM : 14.481434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.217229 s ] [ CPU TIME: 2183.995296 s ] <<<<< ..
* Energy of state 1 -192.9018454886031
* S^2 of state 1 0.2088573442773078E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.402454 GB ] [ VIRT MEM : 14.481434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.797355 s ] [ CPU TIME: 2230.366940 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 122
* Number of unique alpha determinants 122
.. >>>>> [ RES MEM : 2.402454 GB ] [ VIRT MEM : 14.481434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.797945 s ] [ CPU TIME: 2230.444577 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9018454886031
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.258759105503331
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1535653341830933
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.90184549
# PT2 -0.64889415 0.00000000
# rPT2 -0.51550304 0.00000000
#
# E+PT2 -193.55073964 0.00000000
# E+rPT2 -193.41734853 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.088573442773078E-002
E = -192.901845488603
Variance = 1.88101164734146 +/- 0.000000000000000E+000
PT norm = 0.508683698877142 +/- 0.000000000000000E+000
PT2 = -0.648894150938441 +/- 0.000000000000000E+000
rPT2 = -0.515503044308842 +/- 0.000000000000000E+000
E+PT2 = -193.550739639542 +/- 0.000000000000000E+000
E+rPT2 = -193.417348532912 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.681505331236
Vee = 220.086424003942
Vecp = 0.000000000000000E+000
T = 192.803219861647
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5310 -193.53668243
-0.5422 -193.53798158
-0.5508 -193.53998005
-0.5587 -193.54413036
-0.5656 -193.54505673
-0.5721 -193.56157015
-0.5788 -193.62135904
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.419952 GB ] [ VIRT MEM : 15.022472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.082464 s ] [ CPU TIME: 2491.677501 s ] <<<<< ..
* Energy of state 1 -192.9284862087562
* S^2 of state 1 0.2602500585343028E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.419975 GB ] [ VIRT MEM : 15.022472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.887322 s ] [ CPU TIME: 2529.080840 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 217
* Number of unique alpha determinants 218
.. >>>>> [ RES MEM : 2.419975 GB ] [ VIRT MEM : 15.022472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.888084 s ] [ CPU TIME: 2529.181021 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9284862087562
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.234006733471806
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1957694821236973
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.92848621
# PT2 -0.60916679 0.00000000
# rPT2 -0.49364949 0.00000000
#
# E+PT2 -193.53765300 0.00000000
# E+rPT2 -193.42213570 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.602500585343028E-002
E = -192.928486208756
Variance = 1.82205046339568 +/- 0.000000000000000E+000
PT norm = 0.483742424717747 +/- 0.000000000000000E+000
PT2 = -0.609166793487923 +/- 0.000000000000000E+000
rPT2 = -0.493649489070508 +/- 0.000000000000000E+000
E+PT2 = -193.537653002244 +/- 0.000000000000000E+000
E+rPT2 = -193.422135697827 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.678302482146
Vee = 220.035012368672
Vecp = 0.000000000000000E+000
T = 192.824787927674
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5155 -193.53027286
-0.5310 -193.53268892
-0.5422 -193.53433183
-0.5508 -193.53606102
-0.5587 -193.53896949
-0.5656 -193.54026446
-0.5721 -193.55082470
=========== ===================
* Number of unique alpha determinants 349
* Number of unique beta determinants 349
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.422298 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.051750 s ] [ CPU TIME: 2720.830024 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.074772 s ] [ CPU TIME: 2723.757596 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.075659 s ] [ CPU TIME: 2723.870270 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.076361 s ] [ CPU TIME: 2723.959792 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.138050 s ] [ CPU TIME: 2731.795091 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.422630 GB ] [ VIRT MEM : 15.038120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.138340 s ] [ CPU TIME: 2731.831594 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) 0.3768347203731537E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -192.9284862088 0.026025 0.190E-01
1 -192.9640934494 0.035531 0.100E-03
2 -192.9642300508 0.036370 0.173E-05
3 -192.9642322029 0.036429 0.346E-07
4 -192.9642322481 0.036438 0.503E-09
5 -192.9642322488 0.036439 0.785E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.424171 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.156356 s ] [ CPU TIME: 2734.133658 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.424171 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.156619 s ] [ CPU TIME: 2734.169226 s ] <<<<< ..
* Energy of state 1 -192.9642322487828
* S^2 of state 1 0.3643876518747932E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.424385 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.293644 s ] [ CPU TIME: 2751.182526 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 52
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.424385 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.349497 s ] [ CPU TIME: 2758.329353 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9642322487828
.. >>>>> [ RES MEM : 2.424580 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.388867 s ] [ CPU TIME: 2763.368150 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 52
.. >>>>> [ RES MEM : 2.424580 GB ] [ VIRT MEM : 15.039177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.439156 s ] [ CPU TIME: 2769.802314 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) 0.3415827304124832E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.523923 0.247E-03 1.743507 0.127E-02 0.205209 0.777E-04 1.5222
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.205172293349881
-------
.. >>>>> [ RES MEM : 2.442722 GB ] [ VIRT MEM : 15.051815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.509735 s ] [ CPU TIME: 3012.096289 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 52
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.442722 GB ] [ VIRT MEM : 15.051815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.557192 s ] [ CPU TIME: 3018.164731 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2513333516786306
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.96423225
# PT2 -0.55971679 0.00009242
# rPT2 -0.46442886 0.00007668
#
# E+PT2 -193.52394904 0.00009242
# E+rPT2 -193.42866111 0.00007668
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.643876518747932E-002
E = -192.964232248783
Variance = 1.74423719664379 +/- 3.844959747324440E-004
PT norm = 0.452959483121704 +/- 3.475808581850396E-005
PT2 = -0.559716791116900 +/- 9.241680914353732E-005
rPT2 = -0.464428857355423 +/- 7.668348306170961E-005
E+PT2 = -193.523949039900 +/- 9.241680914353732E-005
E+rPT2 = -193.428661106138 +/- 7.668348306170961E-005
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.655735320026
Vee = 219.956515422827
Vecp = 0.000000000000000E+000
T = 192.844971671373
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4936 -193.53237508
-0.5155 -193.53155999
-0.5310 -193.53232611
-0.5422 -193.53322402
-0.5508 -193.53431460
-0.5587 -193.53616444
-0.5656 -193.53722614
=========== ===================
* Number of unique alpha determinants 589
* Number of unique beta determinants 589
.. >>>>> [ RES MEM : 2.443932 GB ] [ VIRT MEM : 15.051815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.940217 s ] [ CPU TIME: 3134.460364 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) 0.6820999085903168E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -192.9642322488 0.036439 0.218E-01
1 -193.0082167079 0.042798 0.218E-03
2 -193.0084496430 0.043247 0.241E-05
3 -193.0084533038 0.043309 0.565E-07
4 -193.0084533849 0.043309 0.816E-09
5 -193.0084533862 0.043309 0.113E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.445431 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.971213 s ] [ CPU TIME: 3138.419350 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.445431 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.971478 s ] [ CPU TIME: 3138.455946 s ] <<<<< ..
* Energy of state 1 -193.0084533861605
* S^2 of state 1 0.4330908493325520E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.445595 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.385201 s ] [ CPU TIME: 3190.168675 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.445595 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.428876 s ] [ CPU TIME: 3195.758509 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0084533861605
.. >>>>> [ RES MEM : 2.445660 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.470260 s ] [ CPU TIME: 3201.052518 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 68
.. >>>>> [ RES MEM : 2.445660 GB ] [ VIRT MEM : 15.053040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.518963 s ] [ CPU TIME: 3207.286098 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) 0.5871238261461258E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.510456 0.789E-03 1.644289 0.336E-02 0.173985 0.244E-03 2.4029
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.174298319408041
-------
.. >>>>> [ RES MEM : 2.501152 GB ] [ VIRT MEM : 15.096066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.565619 s ] [ CPU TIME: 3575.922572 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 68
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.501152 GB ] [ VIRT MEM : 15.096066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.614908 s ] [ CPU TIME: 3582.229732 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3185152376046112
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.00845339
# PT2 -0.50283371 0.00013386
# rPT2 -0.42819929 0.00011399
#
# E+PT2 -193.51128710 0.00013386
# E+rPT2 -193.43665268 0.00011399
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 4.330908493325520E-002
E = -193.008453386161
Variance = 1.64616229654429 +/- 7.570566659423920E-004
PT norm = 0.417490502177044 +/- 4.671386247793465E-005
PT2 = -0.502833709248693 +/- 1.338638989894357E-004
rPT2 = -0.428199292239616 +/- 1.139947973841230E-004
E+PT2 = -193.511287095409 +/- 1.338638989894357E-004
E+rPT2 = -193.436652678400 +/- 1.139947973841230E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.696081309608
Vee = 219.913307499981
Vecp = 0.000000000000000E+000
T = 192.884304446423
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4644 -193.53110553
-0.4936 -193.53162065
-0.5155 -193.53144178
-0.5310 -193.53186629
-0.5422 -193.53243093
-0.5508 -193.53314855
-0.5587 -193.53435413
=========== ===================
* Number of unique alpha determinants 1014
* Number of unique beta determinants 1014
.. >>>>> [ RES MEM : 2.502083 GB ] [ VIRT MEM : 15.096066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.608758 s ] [ CPU TIME: 3707.984072 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) 0.1263761147856712E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.0084533862 0.043309 0.241E-01
1 -193.0611790241 0.048013 0.211E-03
2 -193.0614616834 0.048232 0.283E-05
3 -193.0614663866 0.048319 0.623E-07
4 -193.0614664901 0.048320 0.118E-08
5 -193.0614664920 0.048322 0.170E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.505760 GB ] [ VIRT MEM : 15.102203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.647763 s ] [ CPU TIME: 3712.974635 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.504208 GB ] [ VIRT MEM : 15.098518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.648305 s ] [ CPU TIME: 3713.045796 s ] <<<<< ..
* Energy of state 1 -193.0614664920411
* S^2 of state 1 0.4832249308103995E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.504486 GB ] [ VIRT MEM : 15.098759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.628055 s ] [ CPU TIME: 3796.877687 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 85
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.504486 GB ] [ VIRT MEM : 15.098759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.700604 s ] [ CPU TIME: 3806.160892 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0614664920411
.. >>>>> [ RES MEM : 2.502239 GB ] [ VIRT MEM : 15.097935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.745701 s ] [ CPU TIME: 3811.932282 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 85
.. >>>>> [ RES MEM : 2.502239 GB ] [ VIRT MEM : 15.097935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.792404 s ] [ CPU TIME: 3817.909636 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) 0.1078201547265053
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.501768 0.868E-04 1.531620 0.160E-02 0.142682 0.867E-04 4.1543
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.142680760334906
-------
.. >>>>> [ RES MEM : 2.614059 GB ] [ VIRT MEM : 15.211338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.615456 s ] [ CPU TIME: 4420.809200 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 85
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.614059 GB ] [ VIRT MEM : 15.211338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.662082 s ] [ CPU TIME: 4426.775799 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3967029667298540
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.06146649
# PT2 -0.43990909 0.00021582
# rPT2 -0.38497987 0.00018887
#
# E+PT2 -193.50137558 0.00021582
# E+rPT2 -193.44644636 0.00018887
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.832249308103995E-002
E = -193.061466492041
Variance = 1.52818783524569 +/- 9.584127156702961E-004
PT norm = 0.377731068797506 +/- 7.604494670645190E-005
PT2 = -0.439909091984066 +/- 2.158186116861224E-004
rPT2 = -0.384979871241671 +/- 1.888704344885168E-004
E+PT2 = -193.501375584025 +/- 2.158186116861224E-004
E+rPT2 = -193.446446363283 +/- 1.888704344885168E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.656279827882
Vee = 219.807098109230
Vecp = 0.000000000000000E+000
T = 192.897699249567
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4282 -193.53368426
-0.4644 -193.53262468
-0.4936 -193.53243112
-0.5155 -193.53216390
-0.5310 -193.53229505
-0.5422 -193.53258020
-0.5508 -193.53300350
=========== ===================
* Number of unique alpha determinants 1695
* Number of unique beta determinants 1695
.. >>>>> [ RES MEM : 2.614632 GB ] [ VIRT MEM : 15.209839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.335465 s ] [ CPU TIME: 4508.533001 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) 0.2338376641273499E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.0614664920 0.048322 0.252E-01
1 -193.1221925017 0.048599 0.943E-03
2 -193.1227118366 0.047139 0.192E-04
3 -193.1227362382 0.047197 0.304E-06
4 -193.1227367258 0.047179 0.608E-08
5 -193.1227367368 0.047175 0.144E-09
6 -193.1227367370 0.047176 0.297E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.622673 GB ] [ VIRT MEM : 15.219627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.424722 s ] [ CPU TIME: 4519.931444 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.620224 GB ] [ VIRT MEM : 15.214733 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.425376 s ] [ CPU TIME: 4520.018051 s ] <<<<< ..
* Energy of state 1 -193.1227367370415
* S^2 of state 1 0.4717562912624106E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.621433 GB ] [ VIRT MEM : 15.215210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.312619 s ] [ CPU TIME: 4603.104108 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.621635 GB ] [ VIRT MEM : 15.215210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.357682 s ] [ CPU TIME: 4608.870126 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -193.1227367370415
.. >>>>> [ RES MEM : 2.615795 GB ] [ VIRT MEM : 15.210140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.399794 s ] [ CPU TIME: 4614.259991 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.612099 GB ] [ VIRT MEM : 15.206406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.443132 s ] [ CPU TIME: 4619.808246 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10732
* Number of fragmented tasks 492
* Number of threads for PT2 128
* Memory (Gb) 0.2061014503240585
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.496279 0.492E-03 1.390310 0.233E-02 0.112211 0.214E-03 4.4531
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.112269076674070
-------
.. >>>>> [ RES MEM : 2.841793 GB ] [ VIRT MEM : 15.441284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.637062 s ] [ CPU TIME: 5249.404007 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.841793 GB ] [ VIRT MEM : 15.441284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.679932 s ] [ CPU TIME: 5254.891880 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4834461492059787
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.12273674
# PT2 -0.37366577 0.00020237
# rPT2 -0.33594908 0.00018194
#
# E+PT2 -193.49640251 0.00020237
# E+rPT2 -193.45868581 0.00018194
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.717562912624106E-002
E = -193.122736737042
Variance = 1.38999648809668 +/- 1.173795135717218E-003
PT norm = 0.335065779622554 +/- 8.479173928107364E-005
PT2 = -0.373665768490556 +/- 2.023670037422012E-004
rPT2 = -0.335949075926752 +/- 1.819406904193751E-004
E+PT2 = -193.496402505532 +/- 2.023670037422012E-004
E+rPT2 = -193.458685812968 +/- 1.819406904193751E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.642519648843
Vee = 219.715159797498
Vecp = 0.000000000000000E+000
T = 192.914607137261
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3850 -193.54254804
-0.4282 -193.53884004
-0.4644 -193.53676674
-0.4936 -193.53574122
-0.5155 -193.53504159
-0.5310 -193.53476979
-0.5422 -193.53471804
=========== ===================
* Number of unique alpha determinants 2856
* Number of unique beta determinants 2856
.. >>>>> [ RES MEM : 2.844353 GB ] [ VIRT MEM : 15.437374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.375857 s ] [ CPU TIME: 5343.464634 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) 0.4382104054093361E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.1227367370 0.047176 0.250E-01
1 -193.1899585155 0.042778 0.424E-03
2 -193.1903897888 0.042155 0.781E-05
3 -193.1904023973 0.042096 0.141E-06
4 -193.1904026471 0.042073 0.294E-08
5 -193.1904026526 0.042070 0.807E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.857620 GB ] [ VIRT MEM : 15.463760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.537435 s ] [ CPU TIME: 5364.138754 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.851223 GB ] [ VIRT MEM : 15.448120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.538655 s ] [ CPU TIME: 5364.297390 s ] <<<<< ..
* Energy of state 1 -193.1904026526046
* S^2 of state 1 0.4207037208454435E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.850990 GB ] [ VIRT MEM : 15.445164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.237840 s ] [ CPU TIME: 5437.474166 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.850990 GB ] [ VIRT MEM : 15.445164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.294739 s ] [ CPU TIME: 5444.755715 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -193.1904026526046
.. >>>>> [ RES MEM : 2.844208 GB ] [ VIRT MEM : 15.439384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.344322 s ] [ CPU TIME: 5451.100297 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.840477 GB ] [ VIRT MEM : 15.435650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.389863 s ] [ CPU TIME: 5456.930749 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21884
* Number of fragmented tasks 702
* Number of threads for PT2 128
* Memory (Gb) 0.4025968298316002
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.495148 0.103E-02 1.231395 0.537E-02 0.083743 0.231E-03 5.8923
22 -193.495755 0.304E-03 1.228903 0.157E-02 0.084125 0.788E-04 6.9116
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.413525941144577E-002
-------
.. >>>>> [ RES MEM : 3.170258 GB ] [ VIRT MEM : 15.755993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.801233 s ] [ CPU TIME: 6488.351011 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.170258 GB ] [ VIRT MEM : 15.755993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.850752 s ] [ CPU TIME: 6494.691880 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5756036894483069
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.19040265
# PT2 -0.30541409 0.00028376
# rPT2 -0.28171216 0.00026174
#
# E+PT2 -193.49581674 0.00028376
# E+rPT2 -193.47211481 0.00026174
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.207037208454435E-002
E = -193.190402652605
Variance = 1.22932286558143 +/- 1.465059748306106E-003
PT norm = 0.290060785718176 +/- 1.287598902213354E-004
PT2 = -0.305414086557423 +/- 2.837609363870304E-004
rPT2 = -0.281712160826893 +/- 2.617394222018739E-004
E+PT2 = -193.495816739162 +/- 2.837609363870304E-004
E+rPT2 = -193.472114813432 +/- 2.617394222018739E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.625525591716
Vee = 219.596567413392
Vecp = 0.000000000000000E+000
T = 192.948539548677
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3359 -193.54186643
-0.3850 -193.54214955
-0.4282 -193.54042160
-0.4644 -193.53891792
-0.4936 -193.53794290
-0.5155 -193.53722518
-0.5310 -193.53683716
=========== ===================
* Number of unique alpha determinants 5006
* Number of unique beta determinants 5006
.. >>>>> [ RES MEM : 3.173286 GB ] [ VIRT MEM : 15.755993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.257709 s ] [ CPU TIME: 6546.610039 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) 0.8379277214407921E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.1904026526 0.042070 0.228E-01
1 -193.2596636201 0.033682 0.538E-03
2 -193.2601782027 0.032785 0.844E-05
3 -193.2601939545 0.032624 0.188E-06
4 -193.2601943279 0.032596 0.587E-08
5 -193.2601943394 0.032593 0.181E-09
6 -193.2601943397 0.032592 0.513E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.199726 GB ] [ VIRT MEM : 15.809715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.671345 s ] [ CPU TIME: 6599.550749 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.185135 GB ] [ VIRT MEM : 15.777481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.673526 s ] [ CPU TIME: 6599.833625 s ] <<<<< ..
* Energy of state 1 -193.2601943397122
* S^2 of state 1 0.3259244738138721E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.166653 GB ] [ VIRT MEM : 15.757900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.496056 s ] [ CPU TIME: 6695.405439 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.166653 GB ] [ VIRT MEM : 15.757900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.543894 s ] [ CPU TIME: 6701.528289 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -193.2601943397122
.. >>>>> [ RES MEM : 3.170658 GB ] [ VIRT MEM : 15.761635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.587857 s ] [ CPU TIME: 6707.154703 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.167130 GB ] [ VIRT MEM : 15.757900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.632989 s ] [ CPU TIME: 6712.931296 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 56813
* Number of fragmented tasks 12988
* Number of threads for PT2 128
* Memory (Gb) 0.7955875888466835
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.497950 0.174E-02 1.046684 0.107E-01 0.059543 0.455E-03 6.8450
18 -193.498936 0.581E-03 1.045747 0.276E-02 0.059992 0.157E-03 8.0612
20 -193.498769 0.534E-03 1.044896 0.255E-02 0.059966 0.143E-03 9.2615
25 -193.498491 0.433E-03 1.043850 0.212E-02 0.059888 0.116E-03 10.4511
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.986709631075616E-002
-------
.. >>>>> [ RES MEM : 3.770657 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.146583 s ] [ CPU TIME: 8131.663295 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.770657 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.209967 s ] [ CPU TIME: 8139.777426 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6678614431817484
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.26019434
# PT2 -0.23817832 0.00043312
# rPT2 -0.22472470 0.00040865
#
# E+PT2 -193.49837265 0.00043312
# E+rPT2 -193.48491904 0.00040865
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.259244738138721E-002
E = -193.260194339712
Variance = 1.04314146548635 +/- 2.156144887829058E-003
PT norm = 0.244677535361864 +/- 2.313318616050844E-004
PT2 = -0.238178315014423 +/- 4.331156292488487E-004
rPT2 = -0.224724699769893 +/- 4.086508872258244E-004
E+PT2 = -193.498372654727 +/- 4.331156292488487E-004
E+rPT2 = -193.484919039482 +/- 4.086508872258244E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.653889392096
Vee = 219.505685752157
Vecp = 0.000000000000000E+000
T = 192.997993323183
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2817 -193.53541130
-0.3359 -193.53810805
-0.3850 -193.53938515
-0.4282 -193.53905844
-0.4644 -193.53840554
-0.4936 -193.53786972
-0.5155 -193.53741681
=========== ===================
* Number of unique alpha determinants 9482
* Number of unique beta determinants 9482
.. >>>>> [ RES MEM : 3.776909 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.931789 s ] [ CPU TIME: 8231.837235 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) 0.1646600477397442
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.2601943397 0.032592 0.189E-01
1 -193.3249344985 0.021169 0.420E-03
2 -193.3254142463 0.020552 0.749E-05
3 -193.3254293643 0.020435 0.193E-06
4 -193.3254297701 0.020414 0.649E-08
5 -193.3254297837 0.020411 0.220E-09
6 -193.3254297841 0.020411 0.756E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.845825 GB ] [ VIRT MEM : 16.457092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.448958 s ] [ CPU TIME: 8425.826284 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.816570 GB ] [ VIRT MEM : 16.392632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.453071 s ] [ CPU TIME: 8426.355590 s ] <<<<< ..
* Energy of state 1 -193.3254297841038
* S^2 of state 1 0.2041101757722676E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.777828 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.579915 s ] [ CPU TIME: 8534.495564 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.777828 GB ] [ VIRT MEM : 16.349659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.635708 s ] [ CPU TIME: 8541.635772 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -193.3254297841038
.. >>>>> [ RES MEM : 3.789307 GB ] [ VIRT MEM : 16.359447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.690367 s ] [ CPU TIME: 8548.630734 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.789307 GB ] [ VIRT MEM : 16.359447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.735292 s ] [ CPU TIME: 8554.378650 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 130516
* Number of fragmented tasks 20605
* Number of threads for PT2 128
* Memory (Gb) 1.581569106876850
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.502928 0.378E-02 0.844398 0.216E-01 0.040731 0.742E-03 7.7949
5 -193.503588 0.186E-02 0.849091 0.112E-01 0.040843 0.340E-03 9.0294
6 -193.503503 0.150E-02 0.850495 0.914E-02 0.040768 0.285E-03 10.5095
7 -193.503492 0.127E-02 0.850159 0.779E-02 0.040796 0.239E-03 11.9659
8 -193.503881 0.117E-02 0.851167 0.678E-02 0.040922 0.244E-03 13.4172
9 -193.503969 0.101E-02 0.852958 0.620E-02 0.040882 0.203E-03 14.8136
11 -193.504211 0.842E-03 0.854198 0.506E-02 0.040934 0.183E-03 16.7675
12 -193.504662 0.828E-03 0.857237 0.532E-02 0.041003 0.164E-03 18.1928
13 -193.504558 0.767E-03 0.857005 0.489E-02 0.040969 0.155E-03 19.5319
14 -193.504783 0.745E-03 0.858383 0.473E-02 0.041004 0.147E-03 21.1177
15 -193.504844 0.696E-03 0.859631 0.458E-02 0.040990 0.138E-03 22.1534
18 -193.504951 0.688E-03 0.861476 0.456E-02 0.040954 0.139E-03 24.6106
19 -193.505020 0.654E-03 0.861973 0.434E-02 0.040961 0.131E-03 25.7259
20 -193.504783 0.664E-03 0.860725 0.431E-02 0.040916 0.132E-03 27.1941
22 -193.504648 0.621E-03 0.859646 0.405E-02 0.040897 0.122E-03 29.0537
24 -193.504435 0.592E-03 0.857486 0.407E-02 0.040891 0.112E-03 31.2260
26 -193.504115 0.590E-03 0.854802 0.403E-02 0.040866 0.111E-03 32.6956
27 -193.504213 0.576E-03 0.854893 0.388E-02 0.040902 0.112E-03 34.1149
28 -193.504181 0.556E-03 0.854691 0.375E-02 0.040897 0.108E-03 35.9574
30 -193.504251 0.530E-03 0.854819 0.350E-02 0.040923 0.107E-03 38.2640
32 -193.504172 0.499E-03 0.854401 0.329E-02 0.040910 0.101E-03 40.8436
34 -193.504144 0.471E-03 0.854403 0.312E-02 0.040896 0.951E-04 43.1642
36 -193.504172 0.433E-03 0.854405 0.287E-02 0.040907 0.863E-04 45.0128
37 -193.504247 0.428E-03 0.854777 0.282E-02 0.040925 0.857E-04 46.0162
39 -193.504339 0.420E-03 0.855539 0.275E-02 0.040935 0.841E-04 47.3767
41 -193.504303 0.401E-03 0.855097 0.267E-02 0.040935 0.800E-04 49.5240
42 -193.504321 0.392E-03 0.855313 0.262E-02 0.040931 0.782E-04 50.9413
43 -193.504334 0.375E-03 0.855718 0.250E-02 0.040915 0.743E-04 52.5104
45 -193.504444 0.366E-03 0.856388 0.244E-02 0.040933 0.721E-04 53.7147
47 -193.504482 0.321E-03 0.856706 0.226E-02 0.040939 0.589E-04 55.5265
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.094456409733820E-002
-------
.. >>>>> [ RES MEM : 4.964809 GB ] [ VIRT MEM : 17.532722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.914335 s ] [ CPU TIME: 15797.759914 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.964809 GB ] [ VIRT MEM : 17.532722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.984731 s ] [ CPU TIME: 15806.769583 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7503709701886189
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.32542978
# PT2 -0.17907279 0.00031516
# rPT2 -0.17202913 0.00030277
#
# E+PT2 -193.50450257 0.00031516
# E+rPT2 -193.49745892 0.00030277
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.041101757722676E-002
E = -193.325429784104
Variance = 0.856755332880216 +/- 2.208206161730032E-003
PT norm = 0.202347631805609 +/- 1.431404229439584E-004
PT2 = -0.179072790631477 +/- 3.151629186363774E-004
rPT2 = -0.172029132777845 +/- 3.027662850707837E-004
E+PT2 = -193.504502574735 +/- 3.151629186363774E-004
E+rPT2 = -193.497458916882 +/- 3.027662850707837E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.725079253223
Vee = 219.452286136474
Vecp = 0.000000000000000E+000
T = 193.057347355602
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2247 -193.53839641
-0.2817 -193.53706835
-0.3359 -193.53796059
-0.3850 -193.53872973
-0.4282 -193.53864740
-0.4644 -193.53828777
-0.4936 -193.53794752
=========== ===================
* Number of unique alpha determinants 20174
* Number of unique beta determinants 20174
.. >>>>> [ RES MEM : 4.940296 GB ] [ VIRT MEM : 17.496117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 150.702452 s ] [ CPU TIME: 16017.921506 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) 0.3355277441442013
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3254297841 0.020411 0.130E-01
1 -193.3745717286 0.008572 0.304E-03
2 -193.3749415640 0.008211 0.657E-05
3 -193.3749543857 0.008155 0.194E-06
4 -193.3749548260 0.008146 0.681E-08
5 -193.3749548409 0.008144 0.273E-09
6 -193.3749548415 0.008144 0.113E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.035305 GB ] [ VIRT MEM : 17.678204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.378703 s ] [ CPU TIME: 16723.596999 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.898617 GB ] [ VIRT MEM : 17.463348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.393036 s ] [ CPU TIME: 16725.444430 s ] <<<<< ..
* Energy of state 1 -193.3749548414950
* S^2 of state 1 0.8144273950659352E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.893360 GB ] [ VIRT MEM : 17.463348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.173568 s ] [ CPU TIME: 16821.581542 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.893360 GB ] [ VIRT MEM : 17.463348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.262921 s ] [ CPU TIME: 16833.017393 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -193.3749548414950
.. >>>>> [ RES MEM : 4.914654 GB ] [ VIRT MEM : 17.484840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.334743 s ] [ CPU TIME: 16842.209613 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.914654 GB ] [ VIRT MEM : 17.484840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.380860 s ] [ CPU TIME: 16848.111658 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 270631
* Number of fragmented tasks 29149
* Number of threads for PT2 128
* Memory (Gb) 3.153532142937183
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.510883 0.774E-03 0.708656 0.470E-02 0.028306 0.407E-03 8.0444
13 -193.509498 0.571E-03 0.700911 0.351E-02 0.028054 0.142E-03 10.0414
14 -193.509763 0.593E-03 0.702373 0.357E-02 0.028098 0.139E-03 11.2968
17 -193.510366 0.581E-03 0.704849 0.337E-02 0.028248 0.131E-03 12.9971
22 -193.510041 0.512E-03 0.704791 0.331E-02 0.028140 0.111E-03 14.0221
25 -193.509800 0.501E-03 0.702889 0.325E-02 0.028111 0.101E-03 16.1797
29 -193.510172 0.480E-03 0.705163 0.306E-02 0.028176 0.984E-04 17.4826
31 -193.510145 0.449E-03 0.704527 0.291E-02 0.028188 0.930E-04 18.8758
34 -193.510090 0.418E-03 0.703878 0.270E-02 0.028184 0.868E-04 20.4642
35 -193.510166 0.413E-03 0.704366 0.267E-02 0.028193 0.847E-04 22.6925
42 -193.510320 0.366E-03 0.704928 0.229E-02 0.028240 0.776E-04 23.9743
44 -193.510287 0.352E-03 0.704607 0.223E-02 0.028238 0.741E-04 25.0145
45 -193.510185 0.359E-03 0.704183 0.223E-02 0.028214 0.765E-04 26.7241
50 -193.510019 0.327E-03 0.702993 0.204E-02 0.028191 0.699E-04 27.9139
54 -193.509965 0.306E-03 0.703017 0.191E-02 0.028170 0.657E-04 29.5572
60 -193.509962 0.280E-03 0.703173 0.171E-02 0.028162 0.604E-04 31.3664
67 -193.510054 0.262E-03 0.703486 0.158E-02 0.028188 0.572E-04 32.4422
69 -193.509942 0.238E-03 0.702870 0.150E-02 0.028169 0.517E-04 33.5381
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.817227622904072E-002
-------
.. >>>>> [ RES MEM : 6.035744 GB ] [ VIRT MEM : 18.699268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.683769 s ] [ CPU TIME: 21233.192808 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.035744 GB ] [ VIRT MEM : 18.699268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 193.754596 s ] [ CPU TIME: 21242.258176 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8118604888168121
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.37495484
# PT2 -0.13501062 0.00023594
# rPT2 -0.13131128 0.00022947
#
# E+PT2 -193.50996546 0.00023594
# E+rPT2 -193.50626612 0.00022947
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 8.144273950659352E-003
E = -193.374954841495
Variance = 0.703007695095987 +/- 1.488990005506780E-003
PT norm = 0.167845989612623 +/- 1.520753351631246E-004
PT2 = -0.135010620806485 +/- 2.359366238175047E-004
rPT2 = -0.131311283067906 +/- 2.294718786649586E-004
E+PT2 = -193.509965462301 +/- 2.359366238175047E-004
E+rPT2 = -193.506266124563 +/- 2.294718786649586E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.805107520133
Vee = 219.431036277344
Vecp = 0.000000000000000E+000
T = 193.109100424251
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1720 -193.53466855
-0.2247 -193.53651938
-0.2817 -193.53641800
-0.3359 -193.53713635
-0.3850 -193.53779395
-0.4282 -193.53787533
-0.4644 -193.53771457
=========== ===================
* Number of unique alpha determinants 44862
* Number of unique beta determinants 44863
.. >>>>> [ RES MEM : 4.503532 GB ] [ VIRT MEM : 17.066795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.222999 s ] [ CPU TIME: 21543.180165 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) 0.6946108639240265
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3749548415 0.008144 0.606E-02
1 -193.3989572760 0.002208 0.112E-03
2 -193.3991718415 0.002162 0.552E-05
3 -193.3991839398 0.002176 0.394E-06
4 -193.3991847475 0.002177 0.180E-07
5 -193.3991847883 0.002178 0.706E-09
6 -193.3991847899 0.002177 0.244E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.637516 GB ] [ VIRT MEM : 17.354317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.432717 s ] [ CPU TIME: 22668.443277 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.364044 GB ] [ VIRT MEM : 16.924618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.462062 s ] [ CPU TIME: 22672.199080 s ] <<<<< ..
* Energy of state 1 -193.3991847898905
* S^2 of state 1 0.2177473228016249E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.350811 GB ] [ VIRT MEM : 16.920708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.775175 s ] [ CPU TIME: 22798.939145 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.356255 GB ] [ VIRT MEM : 16.920708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.886997 s ] [ CPU TIME: 22813.253923 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -193.3991847898905
.. >>>>> [ RES MEM : 4.414631 GB ] [ VIRT MEM : 16.972271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.008292 s ] [ CPU TIME: 22828.776884 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.414631 GB ] [ VIRT MEM : 16.972271 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 208.049823 s ] [ CPU TIME: 22834.094240 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 510684
* Number of fragmented tasks 34509
* Number of threads for PT2 128
* Memory (Gb) 6.297458215057850
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.516644 0.333E-03 0.647380 0.121E-01 0.022981 0.429E-03 9.3252
6 -193.514824 0.104E-02 0.635275 0.855E-02 0.022687 0.247E-03 11.3571
7 -193.514335 0.101E-02 0.632485 0.773E-02 0.022583 0.234E-03 14.0284
8 -193.514400 0.838E-03 0.634256 0.697E-02 0.022547 0.193E-03 15.7899
10 -193.515169 0.837E-03 0.638267 0.625E-02 0.022720 0.184E-03 16.8794
11 -193.514937 0.792E-03 0.636078 0.607E-02 0.022704 0.167E-03 18.3680
12 -193.514571 0.812E-03 0.634674 0.571E-02 0.022611 0.179E-03 19.6392
13 -193.514732 0.764E-03 0.634423 0.525E-02 0.022684 0.180E-03 21.1622
14 -193.514663 0.709E-03 0.632783 0.513E-02 0.022714 0.170E-03 22.7533
15 -193.514889 0.668E-03 0.633469 0.475E-02 0.022774 0.158E-03 23.7730
17 -193.515147 0.663E-03 0.635234 0.469E-02 0.022820 0.147E-03 25.0788
18 -193.514862 0.688E-03 0.632841 0.504E-02 0.022788 0.142E-03 28.0186
20 -193.514429 0.687E-03 0.630502 0.481E-02 0.022696 0.142E-03 29.2682
22 -193.514331 0.632E-03 0.629966 0.445E-02 0.022676 0.130E-03 31.1895
24 -193.514286 0.617E-03 0.629804 0.434E-02 0.022668 0.120E-03 33.0803
25 -193.514372 0.598E-03 0.630540 0.423E-02 0.022677 0.116E-03 35.9429
28 -193.514335 0.541E-03 0.629828 0.384E-02 0.022691 0.105E-03 37.2924
29 -193.514315 0.522E-03 0.629525 0.372E-02 0.022693 0.102E-03 38.8078
31 -193.514379 0.493E-03 0.629841 0.349E-02 0.022713 0.968E-04 40.9084
32 -193.514323 0.481E-03 0.629412 0.341E-02 0.022705 0.940E-04 42.1011
33 -193.514252 0.471E-03 0.628876 0.334E-02 0.022696 0.915E-04 43.3130
34 -193.514040 0.442E-03 0.627963 0.320E-02 0.022644 0.825E-04 44.3723
35 -193.514032 0.429E-03 0.627600 0.313E-02 0.022654 0.807E-04 45.9740
37 -193.514032 0.415E-03 0.627884 0.300E-02 0.022643 0.792E-04 47.3017
39 -193.514134 0.401E-03 0.628861 0.294E-02 0.022647 0.752E-04 48.8332
41 -193.514100 0.389E-03 0.628952 0.281E-02 0.022630 0.751E-04 50.9205
42 -193.514055 0.382E-03 0.628831 0.275E-02 0.022619 0.743E-04 52.3125
43 -193.514040 0.373E-03 0.628792 0.268E-02 0.022614 0.727E-04 53.5399
45 -193.514058 0.344E-03 0.628806 0.256E-02 0.022619 0.677E-04 55.1004
47 -193.514088 0.332E-03 0.628830 0.245E-02 0.022627 0.660E-04 56.5930
48 -193.514111 0.326E-03 0.629100 0.241E-02 0.022632 0.648E-04 57.9445
50 -193.514091 0.315E-03 0.628760 0.239E-02 0.022636 0.623E-04 59.1879
51 -193.514073 0.310E-03 0.628539 0.235E-02 0.022636 0.611E-04 60.3541
53 -193.513950 0.307E-03 0.628157 0.234E-02 0.022591 0.565E-04 61.5897
55 -193.513941 0.305E-03 0.628035 0.232E-02 0.022590 0.554E-04 63.2202
58 -193.514045 0.296E-03 0.628726 0.226E-02 0.022606 0.534E-04 65.9254
63 -193.514209 0.293E-03 0.629463 0.222E-02 0.022644 0.513E-04 67.7154
67 -193.514110 0.280E-03 0.628904 0.212E-02 0.022625 0.500E-04 69.1447
69 -193.514108 0.272E-03 0.628959 0.207E-02 0.022622 0.486E-04 71.0862
71 -193.514030 0.274E-03 0.628350 0.207E-02 0.022613 0.486E-04 72.4461
74 -193.514029 0.265E-03 0.628171 0.200E-02 0.022617 0.469E-04 73.6511
76 -193.514026 0.257E-03 0.627923 0.193E-02 0.022625 0.451E-04 74.6847
77 -193.513995 0.255E-03 0.627767 0.191E-02 0.022617 0.452E-04 75.7979
78 -193.513989 0.252E-03 0.627683 0.189E-02 0.022618 0.446E-04 77.3698
80 -193.513958 0.250E-03 0.627411 0.187E-02 0.022615 0.437E-04 78.5539
84 -193.514036 0.247E-03 0.628138 0.187E-02 0.022619 0.427E-04 80.3090
86 -193.514070 0.243E-03 0.628337 0.183E-02 0.022623 0.418E-04 81.6418
87 -193.514069 0.240E-03 0.628209 0.182E-02 0.022627 0.415E-04 83.1939
91 -193.514066 0.235E-03 0.628328 0.177E-02 0.022625 0.395E-04 86.1415
93 -193.514082 0.232E-03 0.628515 0.174E-02 0.022624 0.390E-04 88.2123
100 -193.514121 0.211E-03 0.628312 0.159E-02 0.022643 0.365E-04 90.9406
104 -193.514099 0.210E-03 0.628210 0.157E-02 0.022639 0.361E-04 92.3679
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.264103657298031E-002
-------
.. >>>>> [ RES MEM : 4.544891 GB ] [ VIRT MEM : 17.275620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 303.313668 s ] [ CPU TIME: 34788.774333 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.544891 GB ] [ VIRT MEM : 17.275620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 303.385390 s ] [ CPU TIME: 34797.953746 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8402054701604874
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.39918479
# PT2 -0.11491795 0.00020640
# rPT2 -0.11237370 0.00020183
#
# E+PT2 -193.51410274 0.00020640
# E+rPT2 -193.51155849 0.00020183
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.177473228016249E-003
E = -193.399184789890
Variance = 0.628177910809404 +/- 1.541060254587295E-003
PT norm = 0.150469387494534 +/- 1.179214247075861E-004
PT2 = -0.114917954783842 +/- 2.063994019782926E-004
rPT2 = -0.112373697782507 +/- 2.018297668456248E-004
E+PT2 = -193.514102744674 +/- 2.063994019782926E-004
E+rPT2 = -193.511558487673 +/- 2.018297668456248E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.832377860841
Vee = 219.410490997399
Vecp = 0.000000000000000E+000
T = 193.132686096508
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1313 -193.54296283
-0.1720 -193.53740390
-0.2247 -193.53750440
-0.2817 -193.53713111
-0.3359 -193.53750980
-0.3850 -193.53794486
-0.4282 -193.53798821
=========== ===================
* Number of unique alpha determinants 76752
* Number of unique beta determinants 76744
.. >>>>> [ RES MEM : 4.473442 GB ] [ VIRT MEM : 16.938530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.715376 s ] [ CPU TIME: 35263.831654 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) 1.320978496223688
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.3991847899 0.002177 0.227E-02
1 -193.4079415520 0.002651 0.194E-03
2 -193.4082920656 0.002955 0.197E-04
3 -193.4083405408 0.003076 0.160E-05
4 -193.4083438830 0.003052 0.102E-06
5 -193.4083441079 0.003042 0.576E-08
6 -193.4083441199 0.003041 0.314E-09
7 -193.4083441206 0.003040 0.161E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.066124 GB ] [ VIRT MEM : 17.797577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.574189 s ] [ CPU TIME: 37326.308491 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.489933 GB ] [ VIRT MEM : 16.938190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324.620864 s ] [ CPU TIME: 37332.284583 s ] <<<<< ..
* Energy of state 1 -193.4083441205876
* S^2 of state 1 0.3040426247321368E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.490959 GB ] [ VIRT MEM : 16.938190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.125514 s ] [ CPU TIME: 37552.085496 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.484829 GB ] [ VIRT MEM : 16.916702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.444662 s ] [ CPU TIME: 37583.445551 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* PT2 Energy denominator -193.4083441205876
.. >>>>> [ RES MEM : 4.593895 GB ] [ VIRT MEM : 17.020248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.653341 s ] [ CPU TIME: 37610.154509 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.593895 GB ] [ VIRT MEM : 17.020248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 332.701581 s ] [ CPU TIME: 37616.330682 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
* Number of tasks 1005048
* Number of fragmented tasks 36748
* Number of threads for PT2 128
* Memory (Gb) 12.58537667691708
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.516418 0.163E-02 0.605765 0.490E-02 0.020639 0.441E-03 18.7323
4 -193.516104 0.115E-02 0.601744 0.587E-02 0.020666 0.296E-03 23.3922
5 -193.517043 0.133E-02 0.607308 0.742E-02 0.020819 0.277E-03 28.2112
6 -193.516878 0.108E-02 0.605147 0.640E-02 0.020824 0.223E-03 32.9468
7 -193.517205 0.968E-03 0.606747 0.558E-02 0.020902 0.204E-03 37.9127
8 -193.516748 0.958E-03 0.605224 0.505E-02 0.020773 0.221E-03 43.4268
9 -193.516846 0.818E-03 0.605593 0.444E-02 0.020792 0.182E-03 48.8609
10 -193.517036 0.755E-03 0.605873 0.397E-02 0.020856 0.175E-03 50.2481
11 -193.516747 0.742E-03 0.603619 0.426E-02 0.020812 0.164E-03 52.2104
12 -193.516785 0.677E-03 0.604257 0.393E-02 0.020812 0.150E-03 56.4241
13 -193.516543 0.654E-03 0.603728 0.369E-02 0.020735 0.148E-03 60.6454
14 -193.516675 0.619E-03 0.604436 0.348E-02 0.020771 0.142E-03 64.8834
15 -193.516462 0.615E-03 0.603349 0.342E-02 0.020726 0.140E-03 69.6425
17 -193.516582 0.569E-03 0.603956 0.323E-02 0.020758 0.128E-03 71.9962
18 -193.516833 0.593E-03 0.606656 0.410E-02 0.020767 0.121E-03 76.6838
19 -193.516955 0.574E-03 0.607872 0.406E-02 0.020765 0.114E-03 80.5877
20 -193.516626 0.605E-03 0.605933 0.407E-02 0.020711 0.121E-03 84.9887
21 -193.516737 0.586E-03 0.607182 0.407E-02 0.020712 0.115E-03 86.8961
22 -193.516715 0.559E-03 0.607430 0.389E-02 0.020696 0.111E-03 90.7922
23 -193.516570 0.553E-03 0.606687 0.379E-02 0.020664 0.110E-03 93.6121
24 -193.516672 0.539E-03 0.607219 0.367E-02 0.020683 0.107E-03 96.7073
25 -193.516664 0.517E-03 0.608007 0.360E-02 0.020655 0.107E-03 99.3826
26 -193.516577 0.504E-03 0.607287 0.354E-02 0.020647 0.103E-03 101.1475
27 -193.516735 0.511E-03 0.608246 0.354E-02 0.020674 0.103E-03 104.8672
28 -193.516773 0.494E-03 0.608128 0.341E-02 0.020691 0.100E-03 111.9499
29 -193.516823 0.479E-03 0.608501 0.331E-02 0.020699 0.972E-04 113.3136
30 -193.516861 0.484E-03 0.608411 0.329E-02 0.020720 0.981E-04 117.5155
31 -193.516823 0.469E-03 0.608309 0.318E-02 0.020708 0.956E-04 119.9439
32 -193.516824 0.454E-03 0.607895 0.311E-02 0.020721 0.935E-04 124.5765
33 -193.516861 0.442E-03 0.607891 0.301E-02 0.020735 0.916E-04 126.0675
34 -193.516734 0.447E-03 0.606955 0.307E-02 0.020717 0.906E-04 131.1553
35 -193.516701 0.435E-03 0.606458 0.302E-02 0.020726 0.884E-04 133.9244
36 -193.516702 0.423E-03 0.606423 0.293E-02 0.020729 0.859E-04 137.0761
37 -193.516664 0.413E-03 0.606382 0.285E-02 0.020716 0.845E-04 138.8891
38 -193.516693 0.403E-03 0.606776 0.281E-02 0.020718 0.822E-04 141.1538
39 -193.516525 0.393E-03 0.605684 0.269E-02 0.020691 0.849E-04 143.2585
40 -193.516470 0.387E-03 0.605474 0.263E-02 0.020678 0.838E-04 146.3833
41 -193.516525 0.381E-03 0.605738 0.258E-02 0.020691 0.827E-04 150.1603
42 -193.516526 0.372E-03 0.605484 0.253E-02 0.020698 0.810E-04 153.6382
43 -193.516658 0.387E-03 0.606381 0.263E-02 0.020717 0.812E-04 159.1322
45 -193.516706 0.371E-03 0.606704 0.253E-02 0.020724 0.777E-04 162.1567
47 -193.516685 0.356E-03 0.606811 0.243E-02 0.020711 0.751E-04 167.0782
48 -193.516755 0.361E-03 0.607105 0.244E-02 0.020727 0.764E-04 169.3124
49 -193.516766 0.353E-03 0.607276 0.239E-02 0.020725 0.748E-04 171.6820
50 -193.516753 0.346E-03 0.606950 0.237E-02 0.020732 0.737E-04 175.5633
51 -193.516650 0.355E-03 0.606357 0.239E-02 0.020716 0.741E-04 179.4689
52 -193.516618 0.349E-03 0.606339 0.235E-02 0.020705 0.735E-04 180.9991
53 -193.516740 0.364E-03 0.606994 0.239E-02 0.020729 0.759E-04 182.3609
54 -193.516725 0.357E-03 0.606973 0.235E-02 0.020723 0.747E-04 186.6702
55 -193.516796 0.358E-03 0.607682 0.241E-02 0.020727 0.734E-04 188.2583
58 -193.516813 0.344E-03 0.607956 0.231E-02 0.020725 0.708E-04 193.9508
60 -193.516826 0.336E-03 0.608083 0.229E-02 0.020725 0.672E-04 197.0608
62 -193.516951 0.339E-03 0.609426 0.241E-02 0.020734 0.661E-04 199.7550
63 -193.516920 0.334E-03 0.609182 0.238E-02 0.020730 0.652E-04 204.2008
67 -193.516863 0.322E-03 0.609095 0.229E-02 0.020712 0.625E-04 207.1475
68 -193.516901 0.319E-03 0.609332 0.227E-02 0.020718 0.619E-04 209.4694
69 -193.516958 0.320E-03 0.609529 0.224E-02 0.020733 0.629E-04 212.2899
71 -193.516958 0.320E-03 0.609382 0.222E-02 0.020737 0.627E-04 216.6517
72 -193.516954 0.316E-03 0.609406 0.219E-02 0.020734 0.619E-04 217.9455
74 -193.516873 0.302E-03 0.608864 0.212E-02 0.020720 0.589E-04 222.4870
75 -193.516884 0.298E-03 0.608738 0.210E-02 0.020728 0.586E-04 223.5513
76 -193.516854 0.296E-03 0.608519 0.208E-02 0.020723 0.581E-04 225.5068
77 -193.516810 0.295E-03 0.608142 0.209E-02 0.020719 0.575E-04 228.4707
78 -193.516716 0.306E-03 0.607459 0.217E-02 0.020706 0.581E-04 232.1617
80 -193.516769 0.307E-03 0.607755 0.214E-02 0.020715 0.591E-04 236.9689
82 -193.516720 0.302E-03 0.607428 0.210E-02 0.020706 0.584E-04 240.2804
83 -193.516725 0.299E-03 0.607506 0.207E-02 0.020705 0.577E-04 241.7078
84 -193.516710 0.296E-03 0.607387 0.205E-02 0.020703 0.571E-04 243.2068
85 -193.516673 0.300E-03 0.607268 0.204E-02 0.020694 0.571E-04 245.6118
86 -193.516705 0.298E-03 0.607369 0.202E-02 0.020701 0.569E-04 248.7810
87 -193.516707 0.295E-03 0.607328 0.200E-02 0.020703 0.563E-04 252.4554
90 -193.516720 0.293E-03 0.607475 0.198E-02 0.020702 0.558E-04 253.7159
91 -193.516659 0.296E-03 0.607173 0.198E-02 0.020689 0.566E-04 258.9298
92 -193.516650 0.293E-03 0.607058 0.196E-02 0.020690 0.560E-04 261.3547
93 -193.516680 0.291E-03 0.607246 0.195E-02 0.020696 0.556E-04 262.9774
94 -193.516697 0.289E-03 0.607440 0.194E-02 0.020696 0.550E-04 264.5666
96 -193.516740 0.284E-03 0.607664 0.190E-02 0.020705 0.542E-04 265.7978
97 -193.516714 0.282E-03 0.607370 0.191E-02 0.020704 0.537E-04 268.7942
100 -193.516767 0.268E-03 0.607330 0.184E-02 0.020726 0.503E-04 271.2296
101 -193.516765 0.265E-03 0.607389 0.183E-02 0.020723 0.499E-04 273.0255
103 -193.516808 0.262E-03 0.607628 0.180E-02 0.020731 0.494E-04 276.0295
104 -193.516775 0.262E-03 0.607361 0.180E-02 0.020728 0.490E-04 279.2850
105 -193.516758 0.260E-03 0.607215 0.179E-02 0.020726 0.486E-04 284.7638
110 -193.516754 0.251E-03 0.606995 0.173E-02 0.020730 0.470E-04 287.6850
111 -193.516739 0.249E-03 0.606916 0.171E-02 0.020727 0.467E-04 290.7196
113 -193.516649 0.243E-03 0.606378 0.170E-02 0.020711 0.438E-04 293.7395
114 -193.516668 0.242E-03 0.606689 0.171E-02 0.020710 0.435E-04 296.2785
115 -193.516652 0.240E-03 0.606629 0.170E-02 0.020707 0.432E-04 300.1949
119 -193.516670 0.235E-03 0.606701 0.165E-02 0.020710 0.424E-04 302.1248
120 -193.516678 0.233E-03 0.606668 0.164E-02 0.020713 0.422E-04 304.9632
122 -193.516663 0.229E-03 0.606512 0.162E-02 0.020711 0.415E-04 307.2314
123 -193.516687 0.229E-03 0.606561 0.161E-02 0.020718 0.417E-04 310.4837
124 -193.516678 0.227E-03 0.606491 0.160E-02 0.020716 0.413E-04 313.2346
125 -193.516693 0.226E-03 0.606573 0.159E-02 0.020718 0.411E-04 315.9062
126 -193.516714 0.225E-03 0.606718 0.158E-02 0.020722 0.409E-04 319.2147
128 -193.516777 0.223E-03 0.607282 0.158E-02 0.020724 0.405E-04 324.2336
131 -193.516789 0.220E-03 0.607220 0.157E-02 0.020729 0.398E-04 326.6172
133 -193.516804 0.219E-03 0.607345 0.156E-02 0.020731 0.393E-04 327.6857
134 -193.516780 0.218E-03 0.607187 0.156E-02 0.020727 0.392E-04 331.0372
135 -193.516787 0.217E-03 0.607195 0.155E-02 0.020730 0.390E-04 332.1221
136 -193.516776 0.216E-03 0.607161 0.154E-02 0.020727 0.389E-04 333.8156
137 -193.516777 0.214E-03 0.607152 0.153E-02 0.020728 0.386E-04 336.9400
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.072769568759301E-002
-------
.. >>>>> [ RES MEM : 4.875126 GB ] [ VIRT MEM : 17.493031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 674.342028 s ] [ CPU TIME: 80877.355802 s ] <<<<< ..
* Number of generators 655360
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.816341 GB ] [ VIRT MEM : 17.428795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 674.426355 s ] [ CPU TIME: 80888.149567 s ] <<<<< ..
* Number of selectors 655360
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8495854648149941
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.40834412
# PT2 -0.10843301 0.00021397
# rPT2 -0.10623108 0.00020962
#
# E+PT2 -193.51677713 0.00021397
# E+rPT2 -193.51457520 0.00020962
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.040426247321368E-003
E = -193.408344120588
Variance = 0.607151698946867 +/- 1.526902142389238E-003
PT norm = 0.143971162694454 +/- 1.339982668497888E-004
PT2 = -0.108433005481883 +/- 2.139699619419802E-004
rPT2 = -0.106231079983422 +/- 2.096249203837303E-004
E+PT2 = -193.516777126070 +/- 2.139699619419802E-004
E+rPT2 = -193.514575200571 +/- 2.096249203837303E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.848981152426
Vee = 219.399629992040
Vecp = 0.000000000000000E+000
T = 193.150991062756
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1124 -193.56674655
-0.1313 -193.54801360
-0.1720 -193.54021245
-0.2247 -193.53915709
-0.2817 -193.53839461
-0.3359 -193.53846903
-0.3850 -193.53869682
=========== ===================
* Number of unique alpha determinants 119620
* Number of unique beta determinants 119592
.. >>>>> [ RES MEM : 4.845810 GB ] [ VIRT MEM : 17.453709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 681.136969 s ] [ CPU TIME: 81602.693400 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) 2.463958550244570
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4083441206 0.003040 0.159E-02
1 -193.4148706048 0.003975 0.943E-04
2 -193.4150757626 0.004254 0.135E-04
3 -193.4151139825 0.004378 0.173E-05
4 -193.4151178211 0.004347 0.125E-06
5 -193.4151181405 0.004327 0.119E-07
6 -193.4151181656 0.004326 0.886E-09
7 -193.4151181676 0.004325 0.674E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.291710 GB ] [ VIRT MEM : 19.485962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 711.769723 s ] [ CPU TIME: 85236.964789 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.139332 GB ] [ VIRT MEM : 17.767200 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 711.873504 s ] [ CPU TIME: 85250.233595 s ] <<<<< ..
* Energy of state 1 -193.4151181675754
* S^2 of state 1 0.4325464527348250E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.925434 GB ] [ VIRT MEM : 17.544479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 718.967736 s ] [ CPU TIME: 85391.657657 s ] <<<<< ..
* Number of generators 1310713
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.762463 GB ] [ VIRT MEM : 17.354836 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 719.502229 s ] [ CPU TIME: 85460.068244 s ] <<<<< ..
* Number of selectors 1310713
* pt2_n_tasks_max 132
* PT2 Energy denominator -193.4151181675754
.. >>>>> [ RES MEM : 4.933075 GB ] [ VIRT MEM : 17.505016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 719.930935 s ] [ CPU TIME: 85514.941760 s ] <<<<< ..
* Number of generators 1310713
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.942764 GB ] [ VIRT MEM : 17.515762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 719.985374 s ] [ CPU TIME: 85521.907733 s ] <<<<< ..
* Number of selectors 1310713
* pt2_n_tasks_max 132
* Number of tasks 1884517
* Number of fragmented tasks 38577
* Number of threads for PT2 128
* Memory (Gb) 25.16121335890144
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.517824 0.158E-02 0.585205 0.125E-01 0.019269 0.218E-03 81.8636
4 -193.517000 0.138E-02 0.581829 0.931E-02 0.019066 0.264E-03 104.4616
5 -193.517256 0.108E-02 0.584945 0.778E-02 0.019055 0.200E-03 127.5765
6 -193.517484 0.884E-03 0.585953 0.627E-02 0.019090 0.163E-03 149.4083
7 -193.517677 0.768E-03 0.586376 0.527E-02 0.019134 0.144E-03 169.1126
8 -193.517884 0.694E-03 0.586009 0.459E-02 0.019223 0.149E-03 191.5357
9 -193.517428 0.770E-03 0.583271 0.492E-02 0.019141 0.156E-03 212.6962
10 -193.517190 0.729E-03 0.581975 0.458E-02 0.019095 0.147E-03 219.3524
11 -193.517214 0.653E-03 0.583118 0.413E-02 0.019069 0.137E-03 234.1975
12 -193.517343 0.609E-03 0.583820 0.383E-02 0.019100 0.129E-03 251.9144
13 -193.517696 0.665E-03 0.586024 0.417E-02 0.019159 0.133E-03 268.7740
14 -193.517898 0.648E-03 0.587077 0.400E-02 0.019193 0.128E-03 288.5231
15 -193.517998 0.611E-03 0.587546 0.375E-02 0.019216 0.121E-03 308.1119
17 -193.517904 0.559E-03 0.587272 0.348E-02 0.019190 0.109E-03 318.7657
18 -193.517904 0.505E-03 0.587190 0.311E-02 0.019196 0.998E-04 338.0251
19 -193.518095 0.515E-03 0.588712 0.332E-02 0.019213 0.960E-04 358.1432
20 -193.518062 0.489E-03 0.588358 0.317E-02 0.019213 0.910E-04 376.8269
21 -193.517849 0.513E-03 0.586870 0.337E-02 0.019180 0.928E-04 381.6861
22 -193.517971 0.504E-03 0.587549 0.328E-02 0.019203 0.916E-04 398.6885
23 -193.518024 0.484E-03 0.588179 0.320E-02 0.019199 0.876E-04 406.3426
24 -193.518087 0.468E-03 0.588618 0.309E-02 0.019209 0.844E-04 422.5838
25 -193.518023 0.453E-03 0.588008 0.303E-02 0.019203 0.811E-04 435.5976
26 -193.517952 0.441E-03 0.587702 0.292E-02 0.019191 0.789E-04 440.0777
27 -193.517874 0.432E-03 0.586888 0.293E-02 0.019190 0.759E-04 458.4001
28 -193.517898 0.405E-03 0.586756 0.279E-02 0.019204 0.704E-04 478.2849
29 -193.518004 0.405E-03 0.587302 0.275E-02 0.019224 0.709E-04 496.4674
30 -193.517949 0.395E-03 0.587104 0.267E-02 0.019211 0.696E-04 514.0164
31 -193.517821 0.403E-03 0.586121 0.276E-02 0.019195 0.692E-04 525.8773
32 -193.517721 0.403E-03 0.585041 0.289E-02 0.019192 0.671E-04 543.9261
33 -193.517760 0.393E-03 0.585661 0.287E-02 0.019187 0.652E-04 552.3139
34 -193.517823 0.386E-03 0.585903 0.279E-02 0.019199 0.643E-04 571.1961
35 -193.517912 0.385E-03 0.586710 0.283E-02 0.019209 0.633E-04 583.6830
36 -193.517776 0.398E-03 0.585924 0.286E-02 0.019182 0.672E-04 596.7134
37 -193.517931 0.434E-03 0.586979 0.304E-02 0.019204 0.725E-04 602.3292
38 -193.517943 0.422E-03 0.586983 0.295E-02 0.019210 0.708E-04 609.9151
39 -193.517975 0.412E-03 0.587193 0.289E-02 0.019215 0.691E-04 617.5353
40 -193.517910 0.407E-03 0.586791 0.284E-02 0.019204 0.683E-04 629.7906
41 -193.517889 0.398E-03 0.586433 0.279E-02 0.019209 0.668E-04 649.1515
42 -193.517920 0.389E-03 0.586659 0.274E-02 0.019217 0.656E-04 666.3189
43 -193.517911 0.380E-03 0.586476 0.268E-02 0.019218 0.641E-04 684.0531
44 -193.517878 0.373E-03 0.586347 0.262E-02 0.019209 0.633E-04 688.0023
45 -193.518119 0.438E-03 0.587446 0.279E-02 0.019263 0.822E-04 700.4899
46 -193.518085 0.416E-03 0.587260 0.266E-02 0.019256 0.773E-04 703.3710
47 -193.518147 0.411E-03 0.587532 0.262E-02 0.019268 0.767E-04 722.2657
48 -193.518129 0.403E-03 0.587408 0.257E-02 0.019267 0.751E-04 731.5388
49 -193.518123 0.395E-03 0.587321 0.251E-02 0.019267 0.735E-04 738.9303
50 -193.518159 0.388E-03 0.587727 0.250E-02 0.019266 0.720E-04 754.6173
51 -193.518059 0.394E-03 0.587036 0.254E-02 0.019253 0.719E-04 764.6035
52 -193.518093 0.388E-03 0.587172 0.250E-02 0.019260 0.708E-04 776.0409
53 -193.518058 0.382E-03 0.586717 0.249E-02 0.019262 0.695E-04 781.5282
54 -193.518034 0.375E-03 0.586520 0.245E-02 0.019258 0.683E-04 794.7037
55 -193.518055 0.367E-03 0.586550 0.241E-02 0.019267 0.658E-04 804.8525
56 -193.518067 0.360E-03 0.586347 0.237E-02 0.019276 0.653E-04 810.3895
58 -193.517969 0.355E-03 0.585822 0.232E-02 0.019256 0.646E-04 826.3008
59 -193.517940 0.350E-03 0.585525 0.230E-02 0.019256 0.635E-04 829.3340
60 -193.517888 0.348E-03 0.585164 0.229E-02 0.019248 0.629E-04 837.7525
61 -193.517860 0.343E-03 0.585021 0.226E-02 0.019242 0.622E-04 845.7202
62 -193.517933 0.346E-03 0.585614 0.230E-02 0.019248 0.616E-04 857.1921
63 -193.517954 0.341E-03 0.585732 0.227E-02 0.019252 0.607E-04 870.7642
65 -193.517873 0.335E-03 0.585191 0.223E-02 0.019240 0.595E-04 876.4050
67 -193.517755 0.324E-03 0.584494 0.216E-02 0.019221 0.564E-04 888.5100
68 -193.517775 0.320E-03 0.584647 0.214E-02 0.019223 0.556E-04 892.2078
69 -193.517723 0.320E-03 0.584359 0.213E-02 0.019214 0.555E-04 902.8853
70 -193.517722 0.315E-03 0.584380 0.210E-02 0.019213 0.547E-04 907.0248
71 -193.517728 0.311E-03 0.584359 0.207E-02 0.019216 0.540E-04 921.1192
72 -193.517671 0.312E-03 0.583967 0.207E-02 0.019206 0.540E-04 924.5955
73 -193.517739 0.315E-03 0.584322 0.208E-02 0.019220 0.549E-04 932.0741
74 -193.517716 0.311E-03 0.584204 0.205E-02 0.019215 0.544E-04 947.0590
75 -193.517708 0.307E-03 0.584178 0.202E-02 0.019213 0.537E-04 952.1471
76 -193.517726 0.304E-03 0.584225 0.200E-02 0.019216 0.531E-04 956.6350
77 -193.517887 0.292E-03 0.585102 0.194E-02 0.019247 0.511E-04 970.9777
78 -193.517883 0.289E-03 0.585131 0.191E-02 0.019244 0.505E-04 981.5548
79 -193.517883 0.285E-03 0.585302 0.189E-02 0.019240 0.500E-04 986.2486
80 -193.517878 0.281E-03 0.585260 0.187E-02 0.019240 0.494E-04 999.1274
81 -193.517897 0.278E-03 0.585379 0.185E-02 0.019243 0.489E-04 1001.7658
82 -193.517883 0.275E-03 0.585397 0.183E-02 0.019238 0.486E-04 1012.2861
83 -193.517880 0.272E-03 0.585348 0.181E-02 0.019239 0.480E-04 1016.5025
84 -193.517874 0.269E-03 0.585348 0.178E-02 0.019236 0.475E-04 1027.3036
85 -193.517803 0.275E-03 0.584845 0.183E-02 0.019226 0.480E-04 1034.3915
86 -193.517798 0.272E-03 0.584814 0.181E-02 0.019225 0.475E-04 1051.5016
87 -193.517786 0.269E-03 0.584635 0.180E-02 0.019227 0.470E-04 1057.7053
88 -193.517789 0.266E-03 0.584579 0.178E-02 0.019229 0.465E-04 1060.0047
89 -193.517796 0.263E-03 0.584651 0.176E-02 0.019229 0.459E-04 1067.3444
90 -193.517774 0.257E-03 0.584634 0.172E-02 0.019220 0.449E-04 1070.8050
91 -193.517768 0.255E-03 0.584554 0.171E-02 0.019220 0.444E-04 1085.2975
92 -193.517719 0.257E-03 0.584196 0.172E-02 0.019213 0.445E-04 1096.8487
93 -193.517725 0.254E-03 0.584248 0.171E-02 0.019214 0.440E-04 1104.8775
95 -193.517707 0.249E-03 0.584099 0.167E-02 0.019211 0.432E-04 1108.4965
96 -193.517710 0.246E-03 0.584101 0.166E-02 0.019211 0.427E-04 1118.7373
97 -193.517696 0.244E-03 0.583994 0.164E-02 0.019210 0.423E-04 1130.8023
98 -193.517693 0.242E-03 0.583997 0.163E-02 0.019208 0.419E-04 1136.9815
100 -193.517675 0.241E-03 0.583866 0.162E-02 0.019206 0.416E-04 1139.2092
101 -193.517658 0.239E-03 0.583777 0.160E-02 0.019203 0.413E-04 1144.4128
103 -193.517639 0.235E-03 0.583653 0.158E-02 0.019199 0.406E-04 1160.5496
104 -193.517661 0.233E-03 0.583778 0.157E-02 0.019204 0.405E-04 1172.8666
105 -193.517673 0.231E-03 0.583895 0.155E-02 0.019205 0.401E-04 1183.1296
107 -193.517779 0.226E-03 0.584508 0.154E-02 0.019225 0.386E-04 1188.2149
108 -193.517799 0.224E-03 0.584664 0.153E-02 0.019227 0.383E-04 1189.3258
109 -193.517793 0.222E-03 0.584489 0.153E-02 0.019230 0.380E-04 1193.1886
110 -193.517792 0.220E-03 0.584440 0.152E-02 0.019231 0.377E-04 1198.9919
111 -193.517790 0.218E-03 0.584355 0.151E-02 0.019232 0.374E-04 1211.4146
112 -193.517765 0.218E-03 0.584237 0.150E-02 0.019227 0.374E-04 1213.4293
113 -193.517760 0.216E-03 0.584132 0.149E-02 0.019227 0.371E-04 1223.9876
114 -193.517764 0.214E-03 0.584157 0.147E-02 0.019227 0.368E-04 1231.4765
115 -193.517744 0.213E-03 0.584037 0.147E-02 0.019224 0.366E-04 1236.9054
116 -193.517715 0.213E-03 0.583863 0.146E-02 0.019219 0.366E-04 1238.6188
117 -193.517724 0.212E-03 0.583968 0.146E-02 0.019220 0.363E-04 1242.2453
118 -193.517711 0.210E-03 0.583906 0.144E-02 0.019217 0.360E-04 1246.2453
119 -193.517730 0.209E-03 0.583978 0.143E-02 0.019222 0.361E-04 1250.7645
120 -193.517670 0.216E-03 0.583592 0.147E-02 0.019213 0.370E-04 1264.8073
122 -193.517657 0.217E-03 0.583409 0.147E-02 0.019214 0.375E-04 1269.2747
123 -193.517680 0.217E-03 0.583535 0.147E-02 0.019219 0.372E-04 1284.7273
124 -193.517693 0.215E-03 0.583642 0.146E-02 0.019220 0.369E-04 1295.4687
125 -193.517722 0.216E-03 0.583796 0.145E-02 0.019225 0.370E-04 1307.3491
126 -193.517713 0.214E-03 0.583810 0.144E-02 0.019222 0.369E-04 1319.7354
127 -193.517747 0.215E-03 0.583940 0.144E-02 0.019229 0.374E-04 1322.8310
128 -193.517763 0.214E-03 0.584054 0.143E-02 0.019231 0.372E-04 1333.5201
129 -193.517755 0.212E-03 0.583989 0.142E-02 0.019230 0.369E-04 1334.8950
131 -193.517752 0.209E-03 0.583904 0.140E-02 0.019231 0.365E-04 1344.6699
132 -193.517767 0.208E-03 0.584088 0.140E-02 0.019231 0.362E-04 1348.7208
133 -193.517813 0.212E-03 0.584397 0.142E-02 0.019239 0.366E-04 1350.1990
134 -193.517791 0.211E-03 0.584268 0.142E-02 0.019234 0.366E-04 1357.2997
135 -193.517829 0.209E-03 0.584527 0.140E-02 0.019240 0.366E-04 1362.4816
136 -193.517831 0.208E-03 0.584528 0.139E-02 0.019240 0.363E-04 1366.1296
137 -193.517829 0.206E-03 0.584460 0.138E-02 0.019242 0.361E-04 1382.2555
138 -193.517835 0.205E-03 0.584490 0.138E-02 0.019243 0.359E-04 1389.0753
139 -193.517810 0.205E-03 0.584305 0.138E-02 0.019240 0.358E-04 1391.8561
140 -193.517793 0.204E-03 0.584216 0.137E-02 0.019237 0.356E-04 1393.0334
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.923657914883086E-002
-------
.. >>>>> [ RES MEM : 5.057079 GB ] [ VIRT MEM : 17.458015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2121.163177 s ] [ CPU TIME: 263647.685870 s ] <<<<< ..
* Number of generators 1310713
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.987186 GB ] [ VIRT MEM : 17.384758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2121.261662 s ] [ CPU TIME: 263659.035621 s ] <<<<< ..
* Number of selectors 1310713
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8576223101191952
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.41511817
# PT2 -0.10267514 0.00020433
# rPT2 -0.10073730 0.00020048
#
# E+PT2 -193.51779330 0.00020433
# E+rPT2 -193.51585546 0.00020048
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.325464527348250E-003
E = -193.415118167575
Variance = 0.584216267037254 +/- 1.370632808190122E-003
PT norm = 0.138695995431847 +/- 1.284093149189091E-004
PT2 = -0.102675136202424 +/- 2.043322548492795E-004
rPT2 = -0.100737295249125 +/- 2.004757865145679E-004
E+PT2 = -193.517793303778 +/- 2.043322548492795E-004
E+rPT2 = -193.515855462825 +/- 2.004757865145679E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.868809163549
Vee = 219.393248644114
Vecp = 0.000000000000000E+000
T = 193.170426374816
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1062 -193.53933111
-0.1124 -193.55355844
-0.1313 -193.54796407
-0.1720 -193.54121536
-0.2247 -193.53988996
-0.2817 -193.53902922
-0.3359 -193.53898121
=========== ===================
* Number of unique alpha determinants 189480
* Number of unique beta determinants 189441
.. >>>>> [ RES MEM : 3.885899 GB ] [ VIRT MEM : 16.506790 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2133.994815 s ] [ CPU TIME: 265044.798006 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) 4.666586581617594
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4151181676 0.004325 0.147E-02
1 -193.4213125963 0.004905 0.120E-03
2 -193.4214529681 0.004937 0.870E-05
3 -193.4214803149 0.004953 0.140E-05
4 -193.4214838717 0.004936 0.171E-06
5 -193.4214842924 0.004921 0.184E-07
6 -193.4214843402 0.004913 0.187E-08
7 -193.4214843445 0.004911 0.182E-09
8 -193.4214843450 0.004910 0.172E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.485352 GB ] [ VIRT MEM : 20.098770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2211.958982 s ] [ CPU TIME: 273672.865858 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.985306 GB ] [ VIRT MEM : 16.575317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2212.218280 s ] [ CPU TIME: 273691.036078 s ] <<<<< ..
* Energy of state 1 -193.4214843449926
* S^2 of state 1 0.4909670014747255E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.971813 GB ] [ VIRT MEM : 16.575317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2227.503571 s ] [ CPU TIME: 273919.753772 s ] <<<<< ..
* Number of generators 2621427
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.988800 GB ] [ VIRT MEM : 16.583344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2228.385145 s ] [ CPU TIME: 274015.789263 s ] <<<<< ..
* Number of selectors 2621427
* pt2_n_tasks_max 263
* PT2 Energy denominator -193.4214843449926
.. >>>>> [ RES MEM : 4.360790 GB ] [ VIRT MEM : 16.919121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2229.261871 s ] [ CPU TIME: 274128.004709 s ] <<<<< ..
* Number of generators 2621427
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.360863 GB ] [ VIRT MEM : 16.919121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2229.318974 s ] [ CPU TIME: 274135.313982 s ] <<<<< ..
* Number of selectors 2621427
* pt2_n_tasks_max 263
* Number of tasks 3610175
* Number of fragmented tasks 40245
* Number of threads for PT2 128
* Memory (Gb) 41.86586023230106
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.519745 0.346E-03 0.565348 0.335E-02 0.018138 0.446E-04 246.5608
4 -193.518589 0.127E-02 0.560489 0.582E-02 0.017879 0.279E-03 311.2405
5 -193.519176 0.115E-02 0.564554 0.618E-02 0.017958 0.228E-03 371.0077
6 -193.518858 0.982E-03 0.563006 0.524E-02 0.017895 0.195E-03 434.8578
7 -193.518287 0.102E-02 0.557314 0.739E-02 0.017867 0.165E-03 497.1727
8 -193.517828 0.999E-03 0.553763 0.735E-02 0.017809 0.155E-03 562.6601
9 -193.518151 0.928E-03 0.555918 0.684E-02 0.017855 0.138E-03 626.6381
10 -193.518538 0.918E-03 0.558078 0.649E-02 0.017926 0.143E-03 652.9993
11 -193.518886 0.901E-03 0.560007 0.618E-02 0.017991 0.146E-03 697.6955
12 -193.518892 0.821E-03 0.559400 0.566E-02 0.018010 0.134E-03 752.1096
13 -193.518837 0.756E-03 0.559568 0.520E-02 0.017989 0.125E-03 804.2592
14 -193.518719 0.697E-03 0.559412 0.470E-02 0.017949 0.121E-03 865.3529
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123 -193.519754 0.281E-03 0.568740 0.186E-02 0.018041 0.486E-04 3726.6318
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137 -193.519766 0.258E-03 0.568579 0.171E-02 0.018050 0.452E-04 3998.7899
138 -193.519790 0.257E-03 0.568680 0.170E-02 0.018055 0.452E-04 4020.3966
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144 -193.519835 0.249E-03 0.569066 0.166E-02 0.018060 0.437E-04 4100.9005
145 -193.519846 0.248E-03 0.569149 0.165E-02 0.018062 0.435E-04 4111.1026
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154 -193.519896 0.237E-03 0.569500 0.158E-02 0.018071 0.423E-04 4282.5528
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158 -193.519900 0.232E-03 0.569543 0.154E-02 0.018070 0.413E-04 4350.0577
159 -193.519879 0.231E-03 0.569380 0.154E-02 0.018067 0.412E-04 4367.2012
160 -193.519890 0.230E-03 0.569419 0.153E-02 0.018071 0.410E-04 4382.6927
161 -193.519880 0.229E-03 0.569392 0.153E-02 0.018068 0.406E-04 4392.7894
162 -193.519892 0.228E-03 0.569445 0.152E-02 0.018070 0.404E-04 4398.9644
163 -193.519872 0.228E-03 0.569308 0.152E-02 0.018068 0.402E-04 4433.6320
165 -193.519867 0.226E-03 0.569402 0.151E-02 0.018065 0.401E-04 4450.2377
166 -193.519887 0.226E-03 0.569494 0.150E-02 0.018069 0.401E-04 4456.9656
167 -193.519907 0.225E-03 0.569617 0.150E-02 0.018072 0.400E-04 4471.0411
168 -193.519920 0.224E-03 0.569710 0.149E-02 0.018074 0.398E-04 4485.4938
169 -193.519918 0.223E-03 0.569681 0.148E-02 0.018074 0.395E-04 4500.7746
170 -193.519892 0.223E-03 0.569439 0.149E-02 0.018072 0.393E-04 4525.8937
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172 -193.519895 0.221E-03 0.569453 0.148E-02 0.018073 0.389E-04 4573.6701
173 -193.519899 0.219E-03 0.569464 0.147E-02 0.018074 0.387E-04 4577.6399
174 -193.519882 0.219E-03 0.569298 0.147E-02 0.018072 0.385E-04 4602.3642
175 -193.519857 0.217E-03 0.569146 0.147E-02 0.018068 0.379E-04 4626.4758
176 -193.519860 0.216E-03 0.569190 0.146E-02 0.018067 0.377E-04 4641.3900
177 -193.519863 0.215E-03 0.569221 0.145E-02 0.018068 0.375E-04 4654.7410
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180 -193.519877 0.212E-03 0.569289 0.144E-02 0.018071 0.370E-04 4669.9854
181 -193.519900 0.212E-03 0.569435 0.143E-02 0.018075 0.370E-04 4693.2287
182 -193.519914 0.211E-03 0.569547 0.143E-02 0.018077 0.369E-04 4720.5380
183 -193.519930 0.211E-03 0.569585 0.142E-02 0.018082 0.370E-04 4727.4241
184 -193.519958 0.211E-03 0.569790 0.143E-02 0.018086 0.370E-04 4729.7083
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188 -193.519911 0.212E-03 0.569527 0.143E-02 0.018077 0.368E-04 4770.9846
189 -193.519917 0.211E-03 0.569593 0.142E-02 0.018078 0.366E-04 4784.6302
190 -193.519897 0.210E-03 0.569447 0.142E-02 0.018075 0.365E-04 4798.9750
191 -193.519880 0.210E-03 0.569327 0.142E-02 0.018073 0.364E-04 4818.1437
192 -193.519886 0.209E-03 0.569383 0.142E-02 0.018074 0.362E-04 4832.8165
193 -193.519912 0.210E-03 0.569551 0.142E-02 0.018078 0.363E-04 4844.1344
194 -193.519922 0.209E-03 0.569620 0.141E-02 0.018079 0.361E-04 4871.5053
195 -193.519893 0.210E-03 0.569393 0.142E-02 0.018076 0.361E-04 4876.1324
196 -193.519878 0.209E-03 0.569286 0.142E-02 0.018073 0.360E-04 4886.5541
197 -193.519868 0.208E-03 0.569201 0.142E-02 0.018072 0.358E-04 4893.7319
198 -193.519880 0.208E-03 0.569264 0.141E-02 0.018074 0.357E-04 4907.7255
199 -193.519876 0.207E-03 0.569245 0.140E-02 0.018074 0.355E-04 4916.5847
201 -193.519886 0.205E-03 0.569278 0.139E-02 0.018076 0.353E-04 4931.2684
202 -193.519880 0.204E-03 0.569214 0.138E-02 0.018075 0.351E-04 4940.5737
203 -193.519884 0.203E-03 0.569236 0.138E-02 0.018076 0.350E-04 4959.7905
205 -193.519857 0.201E-03 0.569162 0.136E-02 0.018069 0.348E-04 4968.4028
206 -193.519858 0.200E-03 0.569174 0.135E-02 0.018069 0.346E-04 4973.0601
207 -193.519860 0.199E-03 0.569195 0.135E-02 0.018069 0.345E-04 5002.9379
208 -193.519855 0.198E-03 0.569204 0.134E-02 0.018067 0.344E-04 5008.1413
209 -193.519856 0.197E-03 0.569200 0.133E-02 0.018067 0.342E-04 5011.5879
210 -193.519850 0.196E-03 0.569116 0.133E-02 0.018068 0.340E-04 5022.2719
211 -193.519857 0.195E-03 0.569241 0.133E-02 0.018067 0.339E-04 5028.1299
212 -193.519824 0.197E-03 0.568999 0.135E-02 0.018062 0.341E-04 5029.8675
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.806222644945094E-002
-------
.. >>>>> [ RES MEM : 4.896183 GB ] [ VIRT MEM : 16.966858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7273.162828 s ] [ CPU TIME: 916623.971067 s ] <<<<< ..
* Number of generators 2621427
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.896183 GB ] [ VIRT MEM : 16.966858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7273.260740 s ] [ CPU TIME: 916629.710099 s ] <<<<< ..
* Number of selectors 2621427
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8639049792871601
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42148434
# PT2 -0.09833942 0.00019732
# rPT2 -0.09659470 0.00019382
#
# E+PT2 -193.51982376 0.00019732
# E+rPT2 -193.51807905 0.00019382
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.909670014747255E-003
E = -193.421484344993
Variance = 0.568998556764919 +/- 1.345396193597299E-003
PT norm = 0.134395782855903 +/- 1.267130495800672E-004
PT2 = -9.833941667103110E-002 +/- 1.973222783128616E-004
rPT2 = -9.659470130229203E-002 +/- 1.938214317223360E-004
E+PT2 = -193.519823761664 +/- 1.973222783128616E-004
E+rPT2 = -193.518079046295 +/- 1.938214317223360E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.889493507610
Vee = 219.388388270483
Vecp = 0.000000000000000E+000
T = 193.189604915091
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1007 -193.56992733
-0.1062 -193.55226285
-0.1124 -193.55596392
-0.1313 -193.54984925
-0.1720 -193.54271934
-0.2247 -193.54093352
-0.2817 -193.53989008
=========== ===================
* Number of unique alpha determinants 301345
* Number of unique beta determinants 301345
.. >>>>> [ RES MEM : 5.248543 GB ] [ VIRT MEM : 17.720673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7298.156177 s ] [ CPU TIME: 919500.687178 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) 8.925633586943150
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4214843450 0.004910 0.150E-02
1 -193.4280400940 0.005329 0.776E-04
2 -193.4281450499 0.005150 0.596E-05
3 -193.4281633402 0.005116 0.976E-06
4 -193.4281659631 0.005080 0.189E-06
5 -193.4281664210 0.005059 0.239E-07
6 -193.4281664899 0.005052 0.312E-08
7 -193.4281664972 0.005051 0.310E-09
8 -193.4281664980 0.005051 0.308E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.238125 GB ] [ VIRT MEM : 24.765205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7473.194131 s ] [ CPU TIME: 939809.133089 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.238079 GB ] [ VIRT MEM : 17.718315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7473.672384 s ] [ CPU TIME: 939821.773467 s ] <<<<< ..
* Energy of state 1 -193.4281664979661
* S^2 of state 1 0.5050603324586588E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.818516 GB ] [ VIRT MEM : 17.267860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7499.682414 s ] [ CPU TIME: 940158.278578 s ] <<<<< ..
* Number of generators 5242864
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.866245 GB ] [ VIRT MEM : 17.256310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7501.221925 s ] [ CPU TIME: 940285.695079 s ] <<<<< ..
* Number of selectors 5242864
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.4281664979661
.. >>>>> [ RES MEM : 5.657841 GB ] [ VIRT MEM : 17.977825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7503.185824 s ] [ CPU TIME: 940524.219984 s ] <<<<< ..
* Number of generators 5242864
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.696751 GB ] [ VIRT MEM : 18.020798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7503.269193 s ] [ CPU TIME: 940524.303219 s ] <<<<< ..
* Number of selectors 5242864
* pt2_n_tasks_max 525
* Number of tasks 6866606
* Number of fragmented tasks 41129
* Number of threads for PT2 128
* Memory (Gb) 42.16907518833876
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.520194 0.200E-02 0.531400 0.920E-02 0.016879 0.467E-03 594.3755
4 -193.519323 0.167E-02 0.529603 0.669E-02 0.016620 0.423E-03 747.1456
5 -193.519702 0.133E-02 0.534422 0.722E-02 0.016623 0.320E-03 898.7268
6 -193.519271 0.116E-02 0.532939 0.604E-02 0.016522 0.279E-03 1051.9233
7 -193.519430 0.987E-03 0.532726 0.506E-02 0.016579 0.242E-03 1211.4659
8 -193.521106 0.195E-02 0.545406 0.137E-01 0.016787 0.309E-03 1352.6425
9 -193.521031 0.171E-02 0.545467 0.120E-01 0.016755 0.273E-03 1505.7386
10 -193.520776 0.155E-02 0.543447 0.109E-01 0.016724 0.246E-03 1544.2049
11 -193.521196 0.146E-02 0.545678 0.101E-01 0.016811 0.239E-03 1621.8908
12 -193.521535 0.137E-02 0.547685 0.943E-02 0.016868 0.225E-03 1748.9019
13 -193.521501 0.126E-02 0.547731 0.860E-02 0.016852 0.207E-03 1864.5845
14 -193.521390 0.117E-02 0.546486 0.805E-02 0.016852 0.191E-03 2008.8022
15 -193.521074 0.113E-02 0.544517 0.775E-02 0.016799 0.186E-03 2135.6556
16 -193.520954 0.107E-02 0.544211 0.725E-02 0.016762 0.178E-03 2163.8744
17 -193.521199 0.103E-02 0.545851 0.700E-02 0.016802 0.172E-03 2232.0340
18 -193.521162 0.971E-03 0.546309 0.661E-02 0.016779 0.164E-03 2372.1754
19 -193.521003 0.932E-03 0.545421 0.631E-02 0.016750 0.157E-03 2514.0944
20 -193.520833 0.899E-03 0.543980 0.613E-02 0.016735 0.151E-03 2655.8518
21 -193.521101 0.896E-03 0.545970 0.617E-02 0.016769 0.147E-03 2684.7339
22 -193.520869 0.886E-03 0.544468 0.607E-02 0.016729 0.146E-03 2787.9484
23 -193.520906 0.847E-03 0.544620 0.580E-02 0.016734 0.140E-03 2862.4703
24 -193.520860 0.812E-03 0.544769 0.555E-02 0.016716 0.135E-03 2985.6427
25 -193.520865 0.778E-03 0.544901 0.533E-02 0.016713 0.129E-03 3073.0711
26 -193.520818 0.749E-03 0.544573 0.513E-02 0.016704 0.125E-03 3109.0971
27 -193.520703 0.729E-03 0.543679 0.501E-02 0.016689 0.121E-03 3243.8898
28 -193.520791 0.712E-03 0.544181 0.487E-02 0.016707 0.119E-03 3376.6719
29 -193.520774 0.687E-03 0.544052 0.470E-02 0.016704 0.114E-03 3513.5231
30 -193.520686 0.670E-03 0.543446 0.458E-02 0.016692 0.111E-03 3641.9871
31 -193.520668 0.648E-03 0.543526 0.443E-02 0.016684 0.108E-03 3715.1538
32 -193.520682 0.627E-03 0.543670 0.429E-02 0.016684 0.104E-03 3837.8408
33 -193.520865 0.635E-03 0.544732 0.429E-02 0.016717 0.107E-03 3924.1309
34 -193.520796 0.620E-03 0.544279 0.419E-02 0.016706 0.104E-03 4051.5311
35 -193.520891 0.609E-03 0.545059 0.414E-02 0.016717 0.101E-03 4110.7260
36 -193.520982 0.609E-03 0.545941 0.419E-02 0.016724 0.101E-03 4199.0923
37 -193.520948 0.593E-03 0.545888 0.407E-02 0.016713 0.986E-04 4243.8868
38 -193.520953 0.577E-03 0.545701 0.397E-02 0.016721 0.964E-04 4280.8598
39 -193.520904 0.564E-03 0.545579 0.387E-02 0.016708 0.947E-04 4348.6957
40 -193.521130 0.595E-03 0.546705 0.393E-02 0.016753 0.103E-03 4430.5139
41 -193.521064 0.584E-03 0.546229 0.387E-02 0.016743 0.101E-03 4563.4761
42 -193.521050 0.570E-03 0.546325 0.377E-02 0.016738 0.985E-04 4684.0042
43 -193.521115 0.562E-03 0.546845 0.372E-02 0.016747 0.965E-04 4813.2075
44 -193.521215 0.558E-03 0.547294 0.367E-02 0.016769 0.970E-04 4838.7266
45 -193.521182 0.547E-03 0.547113 0.359E-02 0.016763 0.949E-04 4914.2867
46 -193.521102 0.541E-03 0.546611 0.354E-02 0.016748 0.941E-04 4936.6673
47 -193.521155 0.532E-03 0.546937 0.348E-02 0.016756 0.924E-04 5056.9245
48 -193.521153 0.520E-03 0.546996 0.341E-02 0.016754 0.905E-04 5120.1503
49 -193.521078 0.515E-03 0.546537 0.337E-02 0.016740 0.896E-04 5173.7085
50 -193.521056 0.505E-03 0.546294 0.331E-02 0.016740 0.878E-04 5287.6216
51 -193.521106 0.498E-03 0.546751 0.328E-02 0.016747 0.863E-04 5356.2970
52 -193.521150 0.490E-03 0.547266 0.324E-02 0.016746 0.845E-04 5397.8802
53 -193.521249 0.491E-03 0.547923 0.325E-02 0.016762 0.845E-04 5423.9758
54 -193.521326 0.488E-03 0.548642 0.327E-02 0.016769 0.832E-04 5527.3022
55 -193.521316 0.479E-03 0.548636 0.321E-02 0.016768 0.817E-04 5592.9439
56 -193.521198 0.485E-03 0.547754 0.327E-02 0.016751 0.818E-04 5631.0107
57 -193.521233 0.478E-03 0.548094 0.323E-02 0.016753 0.804E-04 5639.1043
58 -193.521146 0.477E-03 0.547678 0.320E-02 0.016734 0.813E-04 5734.1384
59 -193.521160 0.469E-03 0.547682 0.315E-02 0.016738 0.800E-04 5747.1335
60 -193.521194 0.463E-03 0.547599 0.310E-02 0.016752 0.799E-04 5774.2327
61 -193.521224 0.458E-03 0.547995 0.309E-02 0.016754 0.780E-04 5811.5289
62 -193.521206 0.451E-03 0.547834 0.305E-02 0.016752 0.767E-04 5852.6992
63 -193.521177 0.444E-03 0.547605 0.301E-02 0.016748 0.756E-04 5951.7705
64 -193.521197 0.438E-03 0.547734 0.296E-02 0.016752 0.745E-04 5981.2329
65 -193.521219 0.432E-03 0.547741 0.292E-02 0.016758 0.736E-04 6005.3334
66 -193.521372 0.452E-03 0.548547 0.298E-02 0.016787 0.781E-04 6013.3198
67 -193.521363 0.445E-03 0.548321 0.295E-02 0.016790 0.770E-04 6048.1210
68 -193.521336 0.439E-03 0.547954 0.293E-02 0.016791 0.758E-04 6110.2328
69 -193.521307 0.434E-03 0.547725 0.289E-02 0.016787 0.748E-04 6195.3192
70 -193.521221 0.436E-03 0.547133 0.291E-02 0.016775 0.748E-04 6215.3382
71 -193.521176 0.432E-03 0.546910 0.288E-02 0.016766 0.743E-04 6319.8784
72 -193.521145 0.427E-03 0.546812 0.284E-02 0.016758 0.737E-04 6338.1844
73 -193.521158 0.420E-03 0.546945 0.281E-02 0.016761 0.725E-04 6374.6246
74 -193.521093 0.420E-03 0.546463 0.281E-02 0.016754 0.719E-04 6484.3883
75 -193.521115 0.415E-03 0.546673 0.278E-02 0.016756 0.710E-04 6518.4064
76 -193.521059 0.413E-03 0.546284 0.277E-02 0.016748 0.705E-04 6557.0180
77 -193.520971 0.417E-03 0.545782 0.278E-02 0.016731 0.716E-04 6666.0141
78 -193.520956 0.412E-03 0.545908 0.275E-02 0.016724 0.710E-04 6739.9653
79 -193.520940 0.407E-03 0.545862 0.272E-02 0.016719 0.703E-04 6751.2872
80 -193.520935 0.402E-03 0.545860 0.268E-02 0.016717 0.694E-04 6851.7613
81 -193.520920 0.397E-03 0.545779 0.265E-02 0.016715 0.686E-04 6898.5614
82 -193.520857 0.397E-03 0.545350 0.265E-02 0.016706 0.683E-04 6967.4667
83 -193.520847 0.393E-03 0.545151 0.263E-02 0.016708 0.675E-04 6987.5854
84 -193.520790 0.392E-03 0.544828 0.262E-02 0.016698 0.675E-04 7057.2209
85 -193.520802 0.388E-03 0.544922 0.259E-02 0.016699 0.667E-04 7107.5526
86 -193.520862 0.388E-03 0.545318 0.259E-02 0.016709 0.667E-04 7174.9841
87 -193.520864 0.383E-03 0.545401 0.256E-02 0.016709 0.659E-04 7255.1954
88 -193.520906 0.381E-03 0.545526 0.253E-02 0.016720 0.660E-04 7267.6294
89 -193.520951 0.379E-03 0.545776 0.251E-02 0.016728 0.657E-04 7326.8425
90 -193.520953 0.374E-03 0.545732 0.249E-02 0.016730 0.650E-04 7344.5246
91 -193.520939 0.370E-03 0.545726 0.246E-02 0.016726 0.644E-04 7440.9187
92 -193.520931 0.367E-03 0.545746 0.243E-02 0.016722 0.638E-04 7487.1986
93 -193.520965 0.364E-03 0.545940 0.241E-02 0.016728 0.634E-04 7540.9687
94 -193.520947 0.361E-03 0.545745 0.240E-02 0.016728 0.627E-04 7563.3887
95 -193.520964 0.357E-03 0.545842 0.237E-02 0.016730 0.621E-04 7579.6052
96 -193.520944 0.354E-03 0.545794 0.235E-02 0.016725 0.616E-04 7639.5141
97 -193.520952 0.350E-03 0.545801 0.232E-02 0.016727 0.610E-04 7720.9414
98 -193.520925 0.348E-03 0.545684 0.230E-02 0.016721 0.606E-04 7750.4668
99 -193.520914 0.344E-03 0.545634 0.228E-02 0.016720 0.600E-04 7753.3886
100 -193.520941 0.342E-03 0.545789 0.226E-02 0.016724 0.595E-04 7789.0088
101 -193.520939 0.339E-03 0.545921 0.224E-02 0.016720 0.590E-04 7817.4155
102 -193.520924 0.336E-03 0.545802 0.222E-02 0.016718 0.585E-04 7819.6316
103 -193.520948 0.333E-03 0.546095 0.222E-02 0.016718 0.579E-04 7919.2401
104 -193.520913 0.332E-03 0.545945 0.221E-02 0.016711 0.579E-04 8013.4731
105 -193.520947 0.323E-03 0.546177 0.215E-02 0.016714 0.560E-04 8098.2601
106 -193.520944 0.320E-03 0.546075 0.213E-02 0.016716 0.555E-04 8111.9394
107 -193.520938 0.317E-03 0.546160 0.211E-02 0.016712 0.551E-04 8132.3849
108 -193.520951 0.314E-03 0.546195 0.209E-02 0.016716 0.547E-04 8146.2558
109 -193.520934 0.312E-03 0.546068 0.208E-02 0.016713 0.542E-04 8172.3820
110 -193.520913 0.310E-03 0.545860 0.207E-02 0.016711 0.538E-04 8216.7264
111 -193.521002 0.320E-03 0.546351 0.211E-02 0.016728 0.559E-04 8280.1178
112 -193.520995 0.317E-03 0.546327 0.209E-02 0.016726 0.554E-04 8307.1000
113 -193.520991 0.314E-03 0.546287 0.207E-02 0.016725 0.549E-04 8359.2671
114 -193.520990 0.311E-03 0.546351 0.205E-02 0.016723 0.545E-04 8436.4022
115 -193.520992 0.308E-03 0.546401 0.204E-02 0.016722 0.540E-04 8476.4676
116 -193.520963 0.307E-03 0.546302 0.202E-02 0.016716 0.539E-04 8484.1026
117 -193.520916 0.308E-03 0.545997 0.203E-02 0.016709 0.539E-04 8501.6622
118 -193.520897 0.306E-03 0.545911 0.201E-02 0.016705 0.536E-04 8532.8141
119 -193.520904 0.309E-03 0.545969 0.201E-02 0.016707 0.546E-04 8551.1300
120 -193.520900 0.306E-03 0.545974 0.199E-02 0.016707 0.541E-04 8642.2484
121 -193.520908 0.304E-03 0.546073 0.198E-02 0.016706 0.537E-04 8657.3632
122 -193.520922 0.301E-03 0.546247 0.197E-02 0.016706 0.532E-04 8707.5370
123 -193.520983 0.305E-03 0.546603 0.199E-02 0.016717 0.538E-04 8794.4255
124 -193.521002 0.303E-03 0.546798 0.198E-02 0.016717 0.534E-04 8888.0890
125 -193.521024 0.302E-03 0.546828 0.196E-02 0.016724 0.534E-04 8950.8175
126 -193.521072 0.303E-03 0.547152 0.197E-02 0.016731 0.535E-04 9034.3369
127 -193.521095 0.302E-03 0.547306 0.196E-02 0.016734 0.531E-04 9056.2471
128 -193.521056 0.302E-03 0.547045 0.197E-02 0.016728 0.530E-04 9119.2430
129 -193.521103 0.297E-03 0.547370 0.194E-02 0.016734 0.522E-04 9141.4045
130 -193.521078 0.296E-03 0.547146 0.193E-02 0.016732 0.518E-04 9146.3870
131 -193.521052 0.295E-03 0.547030 0.192E-02 0.016726 0.517E-04 9202.9940
132 -193.521068 0.293E-03 0.547103 0.191E-02 0.016730 0.514E-04 9223.5809
133 -193.521088 0.291E-03 0.547296 0.190E-02 0.016732 0.510E-04 9236.5956
134 -193.521079 0.289E-03 0.547175 0.189E-02 0.016732 0.507E-04 9275.1731
135 -193.521119 0.290E-03 0.547413 0.189E-02 0.016739 0.507E-04 9306.3580
136 -193.521136 0.288E-03 0.547482 0.188E-02 0.016742 0.505E-04 9336.1935
137 -193.521121 0.286E-03 0.547316 0.188E-02 0.016742 0.501E-04 9421.2073
138 -193.521114 0.284E-03 0.547241 0.186E-02 0.016741 0.498E-04 9467.8598
139 -193.521122 0.282E-03 0.547293 0.185E-02 0.016742 0.494E-04 9485.5316
140 -193.521121 0.280E-03 0.547201 0.184E-02 0.016745 0.491E-04 9498.4977
141 -193.521088 0.280E-03 0.546979 0.184E-02 0.016740 0.490E-04 9544.7064
142 -193.521089 0.278E-03 0.547009 0.183E-02 0.016739 0.487E-04 9576.2856
143 -193.521091 0.274E-03 0.547062 0.179E-02 0.016738 0.481E-04 9633.8682
144 -193.521064 0.274E-03 0.546910 0.179E-02 0.016734 0.480E-04 9661.0356
145 -193.521041 0.273E-03 0.546762 0.178E-02 0.016730 0.478E-04 9682.9832
146 -193.521041 0.271E-03 0.546723 0.177E-02 0.016731 0.474E-04 9721.7511
147 -193.521056 0.269E-03 0.546782 0.176E-02 0.016735 0.473E-04 9797.2803
148 -193.521049 0.268E-03 0.546687 0.175E-02 0.016735 0.470E-04 9824.8731
149 -193.521011 0.269E-03 0.546396 0.176E-02 0.016731 0.469E-04 9883.4169
150 -193.521045 0.269E-03 0.546625 0.177E-02 0.016736 0.469E-04 9897.3610
151 -193.521034 0.267E-03 0.546508 0.176E-02 0.016735 0.466E-04 9924.5595
152 -193.521026 0.266E-03 0.546458 0.175E-02 0.016734 0.463E-04 10003.0541
153 -193.521009 0.264E-03 0.546367 0.174E-02 0.016731 0.461E-04 10054.8712
154 -193.521014 0.263E-03 0.546434 0.173E-02 0.016732 0.458E-04 10119.2416
155 -193.521018 0.261E-03 0.546405 0.172E-02 0.016734 0.455E-04 10187.9040
156 -193.521027 0.263E-03 0.546536 0.172E-02 0.016733 0.457E-04 10214.7209
157 -193.521018 0.262E-03 0.546481 0.171E-02 0.016731 0.455E-04 10247.2372
158 -193.520981 0.263E-03 0.546253 0.172E-02 0.016725 0.456E-04 10271.4636
159 -193.521011 0.263E-03 0.546476 0.172E-02 0.016729 0.455E-04 10323.1325
160 -193.521037 0.262E-03 0.546657 0.172E-02 0.016733 0.454E-04 10367.8813
161 -193.521013 0.262E-03 0.546498 0.172E-02 0.016729 0.453E-04 10388.3535
162 -193.521015 0.260E-03 0.546579 0.171E-02 0.016728 0.450E-04 10405.9898
163 -193.520992 0.260E-03 0.546387 0.171E-02 0.016725 0.448E-04 10473.8923
164 -193.521007 0.258E-03 0.546430 0.170E-02 0.016729 0.447E-04 10482.4442
165 -193.521021 0.257E-03 0.546546 0.169E-02 0.016731 0.445E-04 10544.4774
166 -193.520998 0.257E-03 0.546383 0.169E-02 0.016728 0.443E-04 10551.8348
167 -193.521015 0.256E-03 0.546442 0.168E-02 0.016731 0.442E-04 10586.9069
168 -193.521008 0.254E-03 0.546369 0.167E-02 0.016731 0.439E-04 10613.9908
169 -193.521026 0.253E-03 0.546490 0.166E-02 0.016734 0.439E-04 10672.9770
170 -193.521039 0.251E-03 0.546537 0.165E-02 0.016737 0.437E-04 10737.0410
171 -193.521048 0.250E-03 0.546569 0.164E-02 0.016739 0.436E-04 10770.6085
172 -193.521040 0.249E-03 0.546506 0.163E-02 0.016738 0.433E-04 10834.9538
173 -193.521017 0.248E-03 0.546331 0.163E-02 0.016735 0.432E-04 10852.0780
174 -193.521018 0.247E-03 0.546379 0.162E-02 0.016734 0.429E-04 10895.1764
175 -193.520989 0.247E-03 0.546205 0.162E-02 0.016729 0.430E-04 10963.3208
176 -193.521003 0.246E-03 0.546339 0.162E-02 0.016730 0.428E-04 10982.1717
177 -193.520984 0.245E-03 0.546264 0.161E-02 0.016726 0.427E-04 11028.2553
178 -193.521009 0.245E-03 0.546454 0.161E-02 0.016730 0.426E-04 11034.7220
179 -193.521030 0.245E-03 0.546549 0.160E-02 0.016734 0.426E-04 11048.5915
180 -193.521035 0.244E-03 0.546598 0.160E-02 0.016735 0.423E-04 11068.3609
181 -193.521043 0.242E-03 0.546626 0.159E-02 0.016737 0.421E-04 11131.5155
182 -193.521047 0.241E-03 0.546662 0.158E-02 0.016737 0.419E-04 11189.5553
183 -193.521020 0.238E-03 0.546552 0.156E-02 0.016731 0.415E-04 11198.4699
184 -193.521003 0.238E-03 0.546428 0.156E-02 0.016728 0.414E-04 11210.6303
185 -193.521023 0.237E-03 0.546449 0.155E-02 0.016735 0.416E-04 11224.1942
186 -193.521011 0.236E-03 0.546376 0.154E-02 0.016733 0.414E-04 11257.6651
187 -193.521026 0.235E-03 0.546414 0.153E-02 0.016737 0.414E-04 11277.7090
188 -193.521040 0.235E-03 0.546514 0.153E-02 0.016740 0.413E-04 11308.8215
189 -193.521034 0.233E-03 0.546514 0.152E-02 0.016738 0.411E-04 11358.1550
190 -193.521051 0.233E-03 0.546635 0.152E-02 0.016740 0.409E-04 11403.6429
191 -193.521047 0.232E-03 0.546648 0.151E-02 0.016739 0.407E-04 11444.0035
192 -193.521050 0.230E-03 0.546661 0.150E-02 0.016740 0.405E-04 11475.8873
193 -193.521055 0.229E-03 0.546673 0.149E-02 0.016741 0.403E-04 11501.8680
194 -193.521043 0.228E-03 0.546578 0.149E-02 0.016739 0.401E-04 11562.8549
195 -193.521020 0.227E-03 0.546421 0.148E-02 0.016736 0.400E-04 11587.9637
196 -193.521011 0.226E-03 0.546415 0.147E-02 0.016734 0.398E-04 11612.7168
197 -193.521022 0.225E-03 0.546429 0.146E-02 0.016737 0.397E-04 11647.6119
198 -193.520998 0.225E-03 0.546238 0.147E-02 0.016734 0.396E-04 11681.6950
199 -193.520982 0.225E-03 0.546170 0.146E-02 0.016730 0.396E-04 11694.0248
200 -193.520986 0.224E-03 0.546182 0.145E-02 0.016731 0.394E-04 11700.5809
201 -193.520979 0.223E-03 0.546152 0.145E-02 0.016730 0.392E-04 11737.2542
202 -193.520968 0.222E-03 0.546093 0.144E-02 0.016728 0.391E-04 11752.7566
203 -193.520944 0.222E-03 0.545934 0.144E-02 0.016724 0.391E-04 11783.5536
204 -193.520938 0.221E-03 0.545876 0.144E-02 0.016724 0.389E-04 11791.4002
205 -193.520928 0.220E-03 0.545793 0.143E-02 0.016722 0.387E-04 11815.5261
206 -193.520921 0.219E-03 0.545779 0.143E-02 0.016721 0.386E-04 11837.5637
207 -193.520929 0.218E-03 0.545874 0.142E-02 0.016721 0.384E-04 11888.2042
208 -193.520908 0.218E-03 0.545806 0.142E-02 0.016715 0.385E-04 11903.3263
209 -193.520937 0.219E-03 0.546018 0.143E-02 0.016719 0.385E-04 11918.9128
210 -193.520906 0.220E-03 0.545817 0.142E-02 0.016715 0.388E-04 11935.0948
211 -193.520905 0.219E-03 0.545795 0.142E-02 0.016715 0.387E-04 11940.1458
212 -193.520915 0.219E-03 0.545860 0.141E-02 0.016716 0.385E-04 11959.2916
213 -193.520896 0.218E-03 0.545729 0.141E-02 0.016713 0.384E-04 11983.6310
214 -193.520911 0.218E-03 0.545807 0.141E-02 0.016716 0.383E-04 12016.3087
215 -193.520923 0.217E-03 0.545912 0.140E-02 0.016718 0.382E-04 12058.6805
216 -193.520947 0.217E-03 0.546006 0.140E-02 0.016724 0.386E-04 12086.4986
217 -193.520959 0.217E-03 0.546134 0.140E-02 0.016725 0.384E-04 12109.8744
218 -193.520968 0.216E-03 0.546195 0.139E-02 0.016726 0.382E-04 12151.0811
219 -193.521016 0.220E-03 0.546439 0.141E-02 0.016735 0.392E-04 12165.4295
220 -193.521027 0.220E-03 0.546534 0.141E-02 0.016736 0.390E-04 12185.4574
221 -193.521020 0.219E-03 0.546529 0.140E-02 0.016734 0.389E-04 12219.9666
222 -193.521016 0.218E-03 0.546510 0.139E-02 0.016734 0.387E-04 12241.9118
223 -193.521007 0.217E-03 0.546452 0.139E-02 0.016732 0.386E-04 12253.0724
224 -193.520990 0.217E-03 0.546363 0.139E-02 0.016729 0.385E-04 12301.7551
225 -193.520987 0.216E-03 0.546330 0.138E-02 0.016729 0.384E-04 12307.0674
226 -193.520995 0.215E-03 0.546356 0.137E-02 0.016730 0.383E-04 12346.1402
227 -193.520970 0.212E-03 0.546206 0.135E-02 0.016727 0.378E-04 12374.2038
228 -193.520952 0.212E-03 0.546089 0.135E-02 0.016724 0.377E-04 12411.1388
229 -193.520923 0.213E-03 0.545888 0.136E-02 0.016720 0.378E-04 12445.6803
230 -193.520938 0.212E-03 0.545985 0.136E-02 0.016722 0.377E-04 12469.7666
231 -193.520945 0.212E-03 0.546000 0.135E-02 0.016725 0.376E-04 12501.9165
232 -193.520942 0.211E-03 0.546008 0.135E-02 0.016723 0.375E-04 12529.0459
233 -193.520930 0.210E-03 0.545920 0.135E-02 0.016722 0.374E-04 12537.1751
234 -193.520932 0.209E-03 0.545957 0.134E-02 0.016722 0.372E-04 12565.8284
235 -193.520933 0.208E-03 0.545962 0.133E-02 0.016722 0.370E-04 12590.0802
236 -193.520929 0.207E-03 0.545922 0.133E-02 0.016722 0.369E-04 12611.0908
237 -193.520923 0.207E-03 0.545924 0.132E-02 0.016720 0.368E-04 12629.3020
238 -193.520914 0.206E-03 0.545860 0.132E-02 0.016719 0.366E-04 12635.9490
239 -193.520912 0.205E-03 0.545854 0.131E-02 0.016718 0.365E-04 12656.4355
240 -193.520902 0.205E-03 0.545829 0.131E-02 0.016716 0.364E-04 12671.5749
241 -193.520914 0.204E-03 0.545916 0.131E-02 0.016717 0.363E-04 12695.1788
242 -193.520911 0.203E-03 0.545896 0.130E-02 0.016717 0.361E-04 12722.2365
243 -193.520902 0.203E-03 0.545835 0.130E-02 0.016716 0.360E-04 12734.8942
244 -193.520921 0.204E-03 0.545998 0.130E-02 0.016717 0.365E-04 12771.7531
245 -193.520927 0.204E-03 0.546062 0.130E-02 0.016718 0.363E-04 12793.9293
246 -193.520927 0.203E-03 0.546076 0.129E-02 0.016717 0.362E-04 12800.8155
247 -193.520920 0.202E-03 0.546030 0.129E-02 0.016716 0.361E-04 12824.0216
248 -193.520936 0.202E-03 0.546159 0.129E-02 0.016718 0.360E-04 12857.9911
249 -193.520946 0.201E-03 0.546152 0.128E-02 0.016722 0.360E-04 12865.4522
250 -193.520951 0.201E-03 0.546199 0.128E-02 0.016722 0.359E-04 12889.9085
251 -193.520940 0.200E-03 0.546151 0.127E-02 0.016720 0.358E-04 12931.2163
252 -193.520937 0.199E-03 0.546121 0.127E-02 0.016719 0.357E-04 12948.3063
253 -193.520953 0.199E-03 0.546255 0.127E-02 0.016721 0.356E-04 12972.2650
254 -193.520951 0.199E-03 0.546236 0.127E-02 0.016721 0.355E-04 12995.3206
255 -193.520943 0.198E-03 0.546226 0.126E-02 0.016719 0.354E-04 13021.7813
256 -193.520948 0.197E-03 0.546207 0.126E-02 0.016721 0.353E-04 13044.6535
257 -193.520932 0.197E-03 0.546150 0.125E-02 0.016717 0.354E-04 13064.1811
258 -193.520943 0.197E-03 0.546265 0.125E-02 0.016718 0.352E-04 13099.9190
259 -193.520952 0.196E-03 0.546305 0.125E-02 0.016720 0.351E-04 13126.2367
260 -193.520968 0.196E-03 0.546367 0.125E-02 0.016723 0.352E-04 13155.8882
261 -193.520988 0.196E-03 0.546524 0.125E-02 0.016726 0.351E-04 13173.0756
262 -193.520984 0.195E-03 0.546515 0.125E-02 0.016725 0.350E-04 13179.6581
263 -193.521000 0.195E-03 0.546615 0.125E-02 0.016728 0.350E-04 13203.2229
264 -193.520995 0.195E-03 0.546557 0.124E-02 0.016727 0.349E-04 13240.9580
265 -193.521006 0.193E-03 0.546668 0.124E-02 0.016729 0.346E-04 13262.4283
266 -193.521025 0.194E-03 0.546798 0.124E-02 0.016732 0.346E-04 13296.4872
267 -193.521025 0.193E-03 0.546800 0.123E-02 0.016732 0.345E-04 13321.5268
268 -193.521011 0.193E-03 0.546723 0.123E-02 0.016729 0.344E-04 13344.2276
269 -193.521011 0.192E-03 0.546713 0.123E-02 0.016730 0.343E-04 13361.2151
270 -193.521003 0.191E-03 0.546671 0.122E-02 0.016728 0.342E-04 13385.8939
271 -193.520999 0.191E-03 0.546642 0.122E-02 0.016727 0.341E-04 13418.3387
272 -193.521004 0.190E-03 0.546670 0.121E-02 0.016728 0.340E-04 13441.7092
273 -193.520990 0.190E-03 0.546608 0.121E-02 0.016725 0.340E-04 13448.5608
274 -193.520990 0.189E-03 0.546592 0.121E-02 0.016726 0.339E-04 13457.6953
275 -193.521001 0.189E-03 0.546652 0.120E-02 0.016728 0.338E-04 13485.2964
276 -193.520987 0.189E-03 0.546599 0.120E-02 0.016725 0.338E-04 13510.7142
277 -193.521006 0.189E-03 0.546724 0.120E-02 0.016728 0.338E-04 13537.7116
278 -193.521004 0.188E-03 0.546757 0.120E-02 0.016727 0.337E-04 13552.6339
279 -193.521019 0.188E-03 0.546841 0.120E-02 0.016730 0.337E-04 13570.0550
280 -193.521017 0.188E-03 0.546847 0.119E-02 0.016729 0.336E-04 13604.0914
281 -193.521038 0.183E-03 0.547057 0.116E-02 0.016729 0.329E-04 13619.9836
282 -193.521026 0.182E-03 0.546994 0.116E-02 0.016727 0.328E-04 13630.7965
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.672772986021755E-002
-------
.. >>>>> [ RES MEM : 6.794964 GB ] [ VIRT MEM : 18.537334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21160.252862 s ] [ CPU TIME: 2677473.277539 s ] <<<<< ..
* Number of generators 5242864
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.794964 GB ] [ VIRT MEM : 18.537334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21160.355678 s ] [ CPU TIME: 2677473.380212 s ] <<<<< ..
* Number of selectors 5242864
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8715723473573617
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.42816650
# PT2 -0.09286329 0.00018179
# rPT2 -0.09133546 0.00017880
#
# E+PT2 -193.52102979 0.00018179
# E+rPT2 -193.51950195 0.00017880
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 5.050603324586588E-003
E = -193.428166497966
Variance = 0.547016903623806 +/- 1.157902468384257E-003
PT norm = 0.129335725382500 +/- 1.265080344334723E-004
PT2 = -9.286329141844858E-002 +/- 1.817909327220882E-004
rPT2 = -9.133545657421548E-002 +/- 1.788000143824948E-004
E+PT2 = -193.521029789384 +/- 1.817909327220882E-004
E+rPT2 = -193.519501954540 +/- 1.788000143824948E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.908467246591
Vee = 219.381997636814
Vecp = 0.000000000000000E+000
T = 193.208287134767
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0966 -193.54421310
-0.1007 -193.55463437
-0.1062 -193.55110554
-0.1124 -193.55396911
-0.1313 -193.55016626
-0.1720 -193.54363624
-0.2247 -193.54164671
=========== ===================
* Number of unique alpha determinants 481544
* Number of unique beta determinants 481719
.. >>>>> [ RES MEM : 7.496243 GB ] [ VIRT MEM : 20.405838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21256.558000 s ] [ CPU TIME: 2688289.343337 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) 17.21615481376648
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -193.4281664980 0.005051 0.160E-02
1 -193.4354222340 0.005542 0.890E-04
2 -193.4355323713 0.005391 0.613E-05
3 -193.4355511909 0.005337 0.886E-06
4 -193.4355534997 0.005316 0.118E-06
5 -193.4355537977 0.005303 0.169E-07
6 -193.4355538419 0.005295 0.267E-08
7 -193.4355538487 0.005292 0.407E-09
8 -193.4355538498 0.005291 0.522E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.410362 GB ] [ VIRT MEM : 34.388420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21910.050279 s ] [ CPU TIME: 2764493.051137 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.332180 GB ] [ VIRT MEM : 20.208714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21910.978835 s ] [ CPU TIME: 2764503.317345 s ] <<<<< ..
* Energy of state 1 -193.4355538497940
* S^2 of state 1 0.5291468201969254E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.322910 GB ] [ VIRT MEM : 20.208714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21963.398067 s ] [ CPU TIME: 2765095.871526 s ] <<<<< ..
* Number of generators 10485748
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.121738 GB ] [ VIRT MEM : 19.151619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21966.632285 s ] [ CPU TIME: 2765308.842426 s ] <<<<< ..
* Number of selectors 10485748
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4355538497940
.. >>>>> [ RES MEM : 8.068645 GB ] [ VIRT MEM : 20.147560 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21970.920742 s ] [ CPU TIME: 2765776.597090 s ] <<<<< ..
* Number of generators 10485748
* Number of comb teeth 100
.. >>>>> [ RES MEM : 7.987232 GB ] [ VIRT MEM : 20.061615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21971.106231 s ] [ CPU TIME: 2765776.782449 s ] <<<<< ..
* Number of selectors 10485748
* pt2_n_tasks_max 638
* Number of tasks 12373635
* Number of fragmented tasks 41601
* Number of threads for PT2 128
* Memory (Gb) 41.96699897930026
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -193.520902 0.111E-02 0.515624 0.112E-01 0.015016 0.996E-04 308.8555
4 -193.521255 0.863E-03 0.514772 0.758E-02 0.015140 0.158E-03 353.6313
5 -193.521554 0.727E-03 0.516617 0.606E-02 0.015197 0.134E-03 403.8515
6 -193.521716 0.611E-03 0.517393 0.496E-02 0.015237 0.116E-03 456.1203
7 -193.521721 0.512E-03 0.515757 0.449E-02 0.015275 0.105E-03 481.5504
8 -193.522337 0.772E-03 0.520729 0.636E-02 0.015357 0.127E-03 538.0467
9 -193.522288 0.679E-03 0.520013 0.563E-02 0.015358 0.111E-03 587.6771
11 -193.521763 0.655E-03 0.516204 0.526E-02 0.015277 0.107E-03 597.0817
12 -193.521976 0.638E-03 0.518095 0.517E-02 0.015304 0.103E-03 624.6547
13 -193.522291 0.668E-03 0.520479 0.534E-02 0.015338 0.101E-03 664.7506
14 -193.522315 0.618E-03 0.520483 0.493E-02 0.015341 0.929E-04 686.8882
15 -193.522640 0.663E-03 0.523250 0.538E-02 0.015376 0.936E-04 730.6122
16 -193.522718 0.625E-03 0.523713 0.505E-02 0.015391 0.887E-04 731.7884
17 -193.523153 0.734E-03 0.525852 0.521E-02 0.015474 0.119E-03 745.6534
18 -193.523489 0.771E-03 0.527995 0.537E-02 0.015528 0.125E-03 776.5013
19 -193.523196 0.785E-03 0.525984 0.543E-02 0.015481 0.128E-03 798.6466
20 -193.523155 0.745E-03 0.525656 0.516E-02 0.015475 0.121E-03 837.4073
21 -193.523046 0.717E-03 0.524760 0.499E-02 0.015460 0.116E-03 842.4630
22 -193.522717 0.760E-03 0.522694 0.519E-02 0.015404 0.125E-03 870.2609
23 -193.522957 0.765E-03 0.524133 0.517E-02 0.015445 0.126E-03 894.6292
24 -193.522787 0.752E-03 0.522665 0.516E-02 0.015429 0.122E-03 920.3324
25 -193.522697 0.727E-03 0.522322 0.496E-02 0.015405 0.119E-03 931.8125
26 -193.522630 0.701E-03 0.522062 0.477E-02 0.015389 0.116E-03 938.1978
27 -193.522776 0.691E-03 0.522748 0.464E-02 0.015419 0.116E-03 976.6467
28 -193.522820 0.667E-03 0.523241 0.450E-02 0.015419 0.111E-03 1007.7539
29 -193.522723 0.650E-03 0.522632 0.439E-02 0.015404 0.109E-03 1045.6453
30 -193.522749 0.629E-03 0.522849 0.425E-02 0.015402 0.105E-03 1074.6286
31 -193.522704 0.610E-03 0.522742 0.411E-02 0.015388 0.103E-03 1111.0399
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324 -193.522712 0.182E-03 0.522687 0.117E-02 0.015388 0.319E-04 3761.5988
329 -193.522710 0.180E-03 0.522714 0.115E-02 0.015386 0.316E-04 3766.0991
330 -193.522714 0.180E-03 0.522715 0.115E-02 0.015387 0.315E-04 3770.3543
331 -193.522716 0.179E-03 0.522721 0.114E-02 0.015388 0.314E-04 3778.3324
335 -193.522699 0.178E-03 0.522650 0.113E-02 0.015385 0.311E-04 3784.4113
336 -193.522686 0.178E-03 0.522576 0.113E-02 0.015382 0.311E-04 3785.6542
338 -193.522697 0.177E-03 0.522667 0.113E-02 0.015383 0.310E-04 3787.4216
340 -193.522707 0.176E-03 0.522754 0.113E-02 0.015385 0.308E-04 3810.9948
344 -193.522685 0.174E-03 0.522614 0.111E-02 0.015381 0.306E-04 3817.1873
346 -193.522672 0.174E-03 0.522548 0.111E-02 0.015378 0.305E-04 3826.0521
347 -193.522669 0.173E-03 0.522534 0.111E-02 0.015378 0.304E-04 3846.6056
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.537535222779107E-002
-------
.. >>>>> [ RES MEM : 9.716969 GB ] [ VIRT MEM : 21.535816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25855.610635 s ] [ CPU TIME: 3208472.529711 s ] <<<<< ..
* Number of generators 10485748
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.677498 GB ] [ VIRT MEM : 21.492844 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25855.868176 s ] [ CPU TIME: 3208472.787082 s ] <<<<< ..
* Number of selectors 10485748
* pt2_n_tasks_max 638
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43555385
# PT2 -0.08709032 0.00017113
# rPT2 -0.08577156 0.00016854
#
# E+PT2 -193.52264417 0.00017113
# E+rPT2 -193.52132541 0.00016854
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 5.291468201969254E-003
E = -193.435553849794
Variance = 0.522348597904815 +/- 1.093351274833335E-003
PT norm = 0.123997387987776 +/- 1.211319074983200E-004
PT2 = -8.709032421338475E-002 +/- 1.711348935917460E-004
rPT2 = -8.577155632378081E-002 +/- 1.685434782479862E-004
E+PT2 = -193.522644174007 +/- 1.711348935917460E-004
E+rPT2 = -193.521325406118 +/- 1.685434782479862E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015977043
Ven = -762.923844381172
Vee = 219.371522712781
Vecp = 0.000000000000000E+000
T = 193.226751841554
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0913 -193.54943523
-0.0966 -193.54702517
-0.1007 -193.55168944
-0.1062 -193.55047879
-0.1124 -193.55260518
-0.1313 -193.55025260
-0.1720 -193.54442722
=========== ===================
Wall time: 7:11:10
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