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~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform tetrazine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 17/05/2021 24:20:20
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : tetrazine
Task server running : tcp://10.131.0.174:41379
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012863 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000277 s ] [ CPU TIME: 0.030489 s ] <<<<< ..
* mo_num 94
MO map initialized: 9970345
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016338 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068382 s ] [ CPU TIME: 0.506729 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.085270 s ] [ CPU TIME: 2.644950 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093220 s ] [ CPU TIME: 3.654010 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016525 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113892 s ] [ CPU TIME: 6.280142 s ] <<<<< ..
AO map initialized : 12753775
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119157 s ] [ CPU TIME: 6.942302 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120045 s ] [ CPU TIME: 7.055607 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016739 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120930 s ] [ CPU TIME: 7.168197 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016857 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.126177 s ] [ CPU TIME: 7.798255 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.016899 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130461 s ] [ CPU TIME: 8.321722 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.135813 s ] [ CPU TIME: 8.947723 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016926 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137000 s ] [ CPU TIME: 9.099186 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017105 GB ] [ VIRT MEM : 8.601650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141281 s ] [ CPU TIME: 9.636896 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.210277 s ] [ CPU TIME: 14.280052 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019581 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.212843 s ] [ CPU TIME: 14.611028 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019836 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216354 s ] [ CPU TIME: 15.057773 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.220372 s ] [ CPU TIME: 15.569254 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019848 GB ] [ VIRT MEM : 8.762066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.224359 s ] [ CPU TIME: 16.076474 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 0.000000 1.194211 0.661330
N 7.000000 0.000000 -1.194211 0.661330
N 7.000000 0.000000 1.194211 -0.661330
N 7.000000 0.000000 -1.194211 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0776 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 73.1072196960449 MB
Number of AO integrals : 6529765
cpu time : 277.069406000000 s
wall time : 2.47506904602051 s ( x 111.944111799823 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.123859 GB ] [ VIRT MEM : 8.900158 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.591617 s ] [ CPU TIME: 283.661772 s ] <<<<< ..
Read mo_coef
Buffers : 29.37022 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 0.745857 GB ] [ VIRT MEM : 11.332630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.673749 s ] [ CPU TIME: 291.236297 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.745857 GB ] [ VIRT MEM : 11.332630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.674851 s ] [ CPU TIME: 291.380121 s ] <<<<< ..
12.00000 % in 2.11987996101379 s 18.8236770629883 MB
Molecular integrals provided:
Size of MO map 81.6851387023926 MB
Number of MO integrals: 5204400
cpu time : 279.796599000000 s
wall time : 2.85346102714539 s ( x 98.0551675100009 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.362793 GB ] [ VIRT MEM : 9.232582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.449110 s ] [ CPU TIME: 564.020500 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.362793 GB ] [ VIRT MEM : 9.232582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.450397 s ] [ CPU TIME: 564.184609 s ] <<<<< ..
* mo_label Natural
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.362793 GB ] [ VIRT MEM : 9.232582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.470689 s ] [ CPU TIME: 566.762532 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.362793 GB ] [ VIRT MEM : 9.232582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.476466 s ] [ CPU TIME: 567.496388 s ] <<<<< ..
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.365860 GB ] [ VIRT MEM : 9.235569 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.488564 s ] [ CPU TIME: 569.031973 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.366608 GB ] [ VIRT MEM : 9.239479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.491764 s ] [ CPU TIME: 569.443778 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.366608 GB ] [ VIRT MEM : 9.239479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.492689 s ] [ CPU TIME: 569.561264 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.058411 GB ] [ VIRT MEM : 11.361252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.692503 s ] [ CPU TIME: 595.120167 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 1.058411 GB ] [ VIRT MEM : 11.361252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.693321 s ] [ CPU TIME: 595.228375 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.058411 GB ] [ VIRT MEM : 11.361252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.701577 s ] [ CPU TIME: 596.274517 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 1.064472 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.795952 s ] [ CPU TIME: 608.099011 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.064610 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.839026 s ] [ CPU TIME: 613.616848 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.064610 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.839766 s ] [ CPU TIME: 613.709553 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.064774 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.883968 s ] [ CPU TIME: 619.368595 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.064774 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.884719 s ] [ CPU TIME: 619.465209 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.064774 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.884960 s ] [ CPU TIME: 619.496605 s ] <<<<< ..
* Nuclear repulsion energy 212.8576743830178
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.064774 GB ] [ VIRT MEM : 11.421360 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.885691 s ] [ CPU TIME: 619.588931 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.070404 GB ] [ VIRT MEM : 11.424347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.905302 s ] [ CPU TIME: 622.082793 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.424480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.042959 s ] [ CPU TIME: 639.557524 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.044062 s ] [ CPU TIME: 639.698320 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.044897 s ] [ CPU TIME: 639.804654 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.045728 s ] [ CPU TIME: 639.910840 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.046498 s ] [ CPU TIME: 640.011218 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.047178 s ] [ CPU TIME: 640.096823 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.047971 s ] [ CPU TIME: 640.198052 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.048781 s ] [ CPU TIME: 640.299510 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.049611 s ] [ CPU TIME: 640.405735 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.070618 GB ] [ VIRT MEM : 11.427467 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.050274 s ] [ CPU TIME: 640.492689 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.120728 GB ] [ VIRT MEM : 11.497849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.063665 s ] [ CPU TIME: 642.125816 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.120953 GB ] [ VIRT MEM : 11.497849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.069656 s ] [ CPU TIME: 642.886847 s ] <<<<< ..
* Energy of state 1 -294.6074799028113
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.133610 s ] [ CPU TIME: 651.015062 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.134573 s ] [ CPU TIME: 651.139797 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.135475 s ] [ CPU TIME: 651.256982 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.136303 s ] [ CPU TIME: 651.361236 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 1.121017 GB ] [ VIRT MEM : 11.498035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.136949 s ] [ CPU TIME: 651.443785 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 1.121250 GB ] [ VIRT MEM : 11.498131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.138128 s ] [ CPU TIME: 651.593886 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6074799028113
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 88
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.187258 s ] [ CPU TIME: 656.083403 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.275788 s ] [ CPU TIME: 667.412846 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.276561 s ] [ CPU TIME: 667.513543 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.277443 s ] [ CPU TIME: 667.627755 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.124569 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.278332 s ] [ CPU TIME: 667.740672 s ] <<<<< ..
Overlap of perturbed states:
0.229365525024909
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2948899649946380
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.60747990
# PT2 -0.81863615 0.00000000
# rPT2 -0.66590134 0.00000000
#
# E+PT2 -295.42611605 0.00000000
# E+rPT2 -295.27338124 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.607479902811
Variance = 3.09330444287742 +/- 0.000000000000000E+000
PT norm = 0.478921209621070 +/- 0.000000000000000E+000
PT2 = -0.818636146993760 +/- 0.000000000000000E+000
rPT2 = -0.665901337177300 +/- 0.000000000000000E+000
E+PT2 = -295.426116049805 +/- 0.000000000000000E+000
E+rPT2 = -295.273381239989 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.126419 GB ] [ VIRT MEM : 11.498634 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.553608 s ] [ CPU TIME: 677.742582 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 212.857674383018
Ven = -1115.34485359357
Vee = 313.449817357859
Vecp = 0.000000000000000E+000
T = 294.429881949879
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.136993 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.593818 s ] [ CPU TIME: 682.781374 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.136997 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.598039 s ] [ CPU TIME: 683.316043 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.136997 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.608912 s ] [ CPU TIME: 684.690726 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.137302 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.641184 s ] [ CPU TIME: 688.773023 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.138863 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.657307 s ] [ CPU TIME: 690.825673 s ] <<<<< ..
* Energy of state 1 -294.6444777709215
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.139038 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.861672 s ] [ CPU TIME: 716.785983 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 5
* Number of unique alpha determinants 5
.. >>>>> [ RES MEM : 1.139038 GB ] [ VIRT MEM : 11.545555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.862448 s ] [ CPU TIME: 716.891242 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6444777709215
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.212927492121742
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3317316377000644
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.64447777
# PT2 -0.77087595 0.00000000
# rPT2 -0.63554990 0.00000000
#
# E+PT2 -295.41535372 0.00000000
# E+rPT2 -295.28002767 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.644477770922
Variance = 2.96534450106118 +/- 0.000000000000000E+000
PT norm = 0.461440670207712 +/- 0.000000000000000E+000
PT2 = -0.770875947369770 +/- 0.000000000000000E+000
rPT2 = -0.635549900861178 +/- 0.000000000000000E+000
E+PT2 = -295.415353718291 +/- 0.000000000000000E+000
E+rPT2 = -295.280027671783 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.38986466119
Vee = 313.392605682589
Vecp = 0.000000000000000E+000
T = 294.495106824660
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6659 -295.41920194
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.148411 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.251177 s ] [ CPU TIME: 753.767738 s ] <<<<< ..
* Energy of state 1 -294.6780795426909
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.148487 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.318116 s ] [ CPU TIME: 762.274979 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 10
* Number of unique alpha determinants 10
.. >>>>> [ RES MEM : 1.148487 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.318925 s ] [ CPU TIME: 762.380070 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6780795426909
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.198707457574882
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3638744372374415
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.67807954
# PT2 -0.73155025 0.00000000
# rPT2 -0.61028256 0.00000000
#
# E+PT2 -295.40962980 0.00000000
# E+rPT2 -295.28836210 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.678079542691
Variance = 2.86459782591077 +/- 0.000000000000000E+000
PT norm = 0.445766146734902 +/- 0.000000000000000E+000
PT2 = -0.731550253861607 +/- 0.000000000000000E+000
rPT2 = -0.610282558299599 +/- 0.000000000000000E+000
E+PT2 = -295.409629796552 +/- 0.000000000000000E+000
E+rPT2 = -295.288362100990 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.43136967969
Vee = 313.347394471389
Vecp = 0.000000000000000E+000
T = 294.548221282591
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6355 -295.48966371
-0.6659 -295.45116713
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.149998 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.837548 s ] [ CPU TIME: 816.954195 s ] <<<<< ..
* Energy of state 1 -294.7024931765209
* S^2 of state 1 0.6376235323622931E-02
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.150723 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.191146 s ] [ CPU TIME: 847.065497 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 16
* Number of unique alpha determinants 16
.. >>>>> [ RES MEM : 1.150723 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.191618 s ] [ CPU TIME: 847.125043 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7024931765209
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.186698416138487
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3866951263858373
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.70249318
# PT2 -0.70298331 0.00000000
# rPT2 -0.59238581 0.00000000
#
# E+PT2 -295.40547648 0.00000000
# E+rPT2 -295.29487899 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 6.376235323622931E-003
E = -294.702493176521
Variance = 2.81004134693700 +/- 0.000000000000000E+000
PT norm = 0.432086121205585 +/- 0.000000000000000E+000
PT2 = -0.702983307929174 +/- 0.000000000000000E+000
rPT2 = -0.592385814600376 +/- 0.000000000000000E+000
E+PT2 = -295.405476484450 +/- 0.000000000000000E+000
E+rPT2 = -295.294878991121 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.42737382774
Vee = 313.298773386390
Vecp = 0.000000000000000E+000
T = 294.568432881812
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6103 -295.51058936
-0.6355 -295.49800450
-0.6659 -295.46743569
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.153870 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.658901 s ] [ CPU TIME: 894.324446 s ] <<<<< ..
* Energy of state 1 -294.7395696180387
* S^2 of state 1 0.8758693068651910E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.153927 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.912208 s ] [ CPU TIME: 926.483023 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 34
* Number of unique alpha determinants 34
.. >>>>> [ RES MEM : 1.153927 GB ] [ VIRT MEM : 11.547825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.912684 s ] [ CPU TIME: 926.544111 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7395696180387
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.173736853457242
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4209536801029300
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.73956962
# PT2 -0.66290229 0.00000000
# rPT2 -0.56477931 0.00000000
#
# E+PT2 -295.40247191 0.00000000
# E+rPT2 -295.30434893 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.758693068651910E-003
E = -294.739569618039
Variance = 2.69093724121180 +/- 0.000000000000000E+000
PT norm = 0.416817530170268 +/- 0.000000000000000E+000
PT2 = -0.662902288121209 +/- 0.000000000000000E+000
rPT2 = -0.564779308214298 +/- 0.000000000000000E+000
E+PT2 = -295.402471906160 +/- 0.000000000000000E+000
E+rPT2 = -295.304348926253 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.39599170920
Vee = 313.215646042604
Vecp = 0.000000000000000E+000
T = 294.583101665535
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5924 -295.49808671
-0.6103 -295.50243554
-0.6355 -295.49914259
-0.6659 -295.47907539
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.156628 GB ] [ VIRT MEM : 11.706070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.412120 s ] [ CPU TIME: 976.968831 s ] <<<<< ..
* Energy of state 1 -294.7828539757890
* S^2 of state 1 0.9224967290608897E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.156631 GB ] [ VIRT MEM : 11.706070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.479254 s ] [ CPU TIME: 985.446371 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 51
* Number of unique alpha determinants 51
.. >>>>> [ RES MEM : 1.156631 GB ] [ VIRT MEM : 11.706070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.479759 s ] [ CPU TIME: 985.512266 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7828539757890
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.156142317783199
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4614700130379101
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.78285398
# PT2 -0.61235827 0.00000000
# rPT2 -0.52965648 0.00000000
#
# E+PT2 -295.39521224 0.00000000
# E+rPT2 -295.31251045 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 9.224967290608897E-003
E = -294.782853975789
Variance = 2.55658019629314 +/- 0.000000000000000E+000
PT norm = 0.395148475617962 +/- 0.000000000000000E+000
PT2 = -0.612358265061758 +/- 0.000000000000000E+000
rPT2 = -0.529656475368794 +/- 0.000000000000000E+000
E+PT2 = -295.395212240851 +/- 0.000000000000000E+000
E+rPT2 = -295.312510451158 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.39265580228
Vee = 313.134546140667
Vecp = 0.000000000000000E+000
T = 294.617581302810
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5648 -295.43558721
-0.5924 -295.46073330
-0.6103 -295.47225120
-0.6355 -295.47887502
-0.6659 -295.47226165
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.163094 GB ] [ VIRT MEM : 11.883957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.035971 s ] [ CPU TIME: 1044.226469 s ] <<<<< ..
* Energy of state 1 -294.8287363468587
* S^2 of state 1 0.9355080716471812E-02
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.163170 GB ] [ VIRT MEM : 11.883957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.163847 s ] [ CPU TIME: 1060.382918 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 83
* Number of unique alpha determinants 83
.. >>>>> [ RES MEM : 1.163170 GB ] [ VIRT MEM : 11.883957 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.164381 s ] [ CPU TIME: 1060.454563 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8287363468587
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.140210485206395
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5029888879120051
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.82873635
# PT2 -0.56304659 0.00000000
# rPT2 -0.49380934 0.00000000
#
# E+PT2 -295.39178294 0.00000000
# E+rPT2 -295.32254569 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 9.355080716471812E-003
E = -294.828736346859
Variance = 2.41490686924750 +/- 0.000000000000000E+000
PT norm = 0.374446905724156 +/- 0.000000000000000E+000
PT2 = -0.563046592708852 +/- 0.000000000000000E+000
rPT2 = -0.493809344865770 +/- 0.000000000000000E+000
E+PT2 = -295.391782939568 +/- 0.000000000000000E+000
E+rPT2 = -295.322545691724 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.43322774514
Vee = 313.078839763380
Vecp = 0.000000000000000E+000
T = 294.667977251880
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5297 -295.46078536
-0.5648 -295.44892037
-0.5924 -295.45826243
-0.6103 -295.46541217
-0.6355 -295.47088979
-0.6659 -295.46834309
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.173199 GB ] [ VIRT MEM : 12.097424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.990175 s ] [ CPU TIME: 1158.168974 s ] <<<<< ..
* Energy of state 1 -294.8812813361319
* S^2 of state 1 0.1767343122235255E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.173344 GB ] [ VIRT MEM : 12.097424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.055449 s ] [ CPU TIME: 1166.339819 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 131
* Number of unique alpha determinants 131
.. >>>>> [ RES MEM : 1.173344 GB ] [ VIRT MEM : 12.097424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.056121 s ] [ CPU TIME: 1166.428053 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8812813361319
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.123712931705607
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5488546144929398
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.88128134
# PT2 -0.51013438 0.00000000
# rPT2 -0.45397215 0.00000000
#
# E+PT2 -295.39141571 0.00000000
# E+rPT2 -295.33525349 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.767343122235255E-002
E = -294.881281336132
Variance = 2.25388579631067 +/- 0.000000000000000E+000
PT norm = 0.351728491461250 +/- 0.000000000000000E+000
PT2 = -0.510134375792315 +/- 0.000000000000000E+000
rPT2 = -0.453972150180756 +/- 0.000000000000000E+000
E+PT2 = -295.391415711924 +/- 0.000000000000000E+000
E+rPT2 = -295.335253486313 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.45420362788
Vee = 313.005142022656
Vecp = 0.000000000000000E+000
T = 294.710105886079
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4938 -295.48006752
-0.5297 -295.47159424
-0.5648 -295.46139711
-0.5924 -295.46379601
-0.6103 -295.46732853
-0.6355 -295.47055790
-0.6659 -295.46889243
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.194050 GB ] [ VIRT MEM : 12.630817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.357128 s ] [ CPU TIME: 1328.891731 s ] <<<<< ..
* Energy of state 1 -294.9446123650913
* S^2 of state 1 0.2552194213993573E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.194149 GB ] [ VIRT MEM : 12.630817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.574326 s ] [ CPU TIME: 1356.231941 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 214
* Number of unique alpha determinants 214
.. >>>>> [ RES MEM : 1.194149 GB ] [ VIRT MEM : 12.630817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.575257 s ] [ CPU TIME: 1356.354283 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.9446123650913
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.104433075086866
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6023461734039697
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.94461237
# PT2 -0.44886361 0.00000000
# rPT2 -0.40641993 0.00000000
#
# E+PT2 -295.39347598 0.00000000
# E+rPT2 -295.35103230 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.552194213993573E-002
E = -294.944612365091
Variance = 2.07514300743610 +/- 0.000000000000000E+000
PT norm = 0.323161066786929 +/- 0.000000000000000E+000
PT2 = -0.448863613374833 +/- 0.000000000000000E+000
rPT2 = -0.406419930279188 +/- 0.000000000000000E+000
E+PT2 = -295.393475978466 +/- 0.000000000000000E+000
E+rPT2 = -295.351032295370 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.47181390037
Vee = 312.920057249054
Vecp = 0.000000000000000E+000
T = 294.749469903209
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4540 -295.48589083
-0.4938 -295.48350591
-0.5297 -295.47817728
-0.5648 -295.47063784
-0.5924 -295.47024705
-0.6103 -295.47159604
-0.6355 -295.47314683
=========== ===================
* Number of unique alpha determinants 359
* Number of unique beta determinants 359
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.197742 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.235779 s ] [ CPU TIME: 1566.324556 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.197910 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.236684 s ] [ CPU TIME: 1566.444792 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.197910 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.237710 s ] [ CPU TIME: 1566.576689 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.197910 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.238645 s ] [ CPU TIME: 1566.695712 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.198055 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.239866 s ] [ CPU TIME: 1566.853471 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.198055 GB ] [ VIRT MEM : 12.646454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.240140 s ] [ CPU TIME: 1566.890988 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) 0.3820836544036865E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -294.9446123651 0.025522 0.175E-01
1 -295.0150294193 0.023195 0.246E-03
2 -295.0160352609 0.022859 0.158E-04
3 -295.0161053933 0.022968 0.105E-05
4 -295.0161097567 0.023035 0.684E-07
5 -295.0161100415 0.023061 0.314E-08
6 -295.0161100547 0.023062 0.146E-09
7 -295.0161100553 0.023061 0.679E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.200397 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.260915 s ] [ CPU TIME: 1569.561829 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.200397 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.261207 s ] [ CPU TIME: 1569.602633 s ] <<<<< ..
* Energy of state 1 -295.0161100553083
* S^2 of state 1 0.2306107712796887E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.200401 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.958936 s ] [ CPU TIME: 1643.542693 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.200401 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.965384 s ] [ CPU TIME: 1644.365183 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0161100553083
.. >>>>> [ RES MEM : 1.200401 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.968397 s ] [ CPU TIME: 1644.751694 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
.. >>>>> [ RES MEM : 1.200401 GB ] [ VIRT MEM : 12.647511 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.974382 s ] [ CPU TIME: 1645.514730 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) 0.3304825574159622E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.400770 0.479E-03 1.865882 0.308E-02 0.085894 0.782E-04 1.1674
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.595573889191001E-002
-------
.. >>>>> [ RES MEM : 1.214436 GB ] [ VIRT MEM : 12.663212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.473711 s ] [ CPU TIME: 1832.161273 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.214436 GB ] [ VIRT MEM : 12.663212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.480056 s ] [ CPU TIME: 1832.981156 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6596861014460532
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.01611006
# PT2 -0.38493600 0.00017295
# rPT2 -0.35446749 0.00015926
#
# E+PT2 -295.40104606 0.00017295
# E+rPT2 -295.37057754 0.00015926
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.306107712796887E-002
E = -295.016110055308
Variance = 1.86647740285092 +/- 8.020603538858274E-004
PT norm = 0.293182091697140 +/- 6.246699119809193E-005
PT2 = -0.384936003289689 +/- 1.729504212440811E-004
rPT2 = -0.354467488410228 +/- 1.592610223880364E-004
E+PT2 = -295.401046058598 +/- 1.729504212440811E-004
E+rPT2 = -295.370577543719 +/- 1.592610223880364E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.48862631787
Vee = 312.826612375294
Vecp = 0.000000000000000E+000
T = 294.788229504249
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4064 -295.50393326
-0.4540 -295.49617791
-0.4938 -295.49184341
-0.5297 -295.48685872
-0.5648 -295.48052165
-0.5924 -295.47867737
-0.6103 -295.47857115
=========== ===================
* Number of unique alpha determinants 626
* Number of unique beta determinants 625
.. >>>>> [ RES MEM : 1.214924 GB ] [ VIRT MEM : 12.663212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.584848 s ] [ CPU TIME: 1846.389460 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) 0.7015209645032883E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.0161100553 0.023061 0.183E-01
1 -295.0907884025 0.021802 0.352E-03
2 -295.0922232824 0.021943 0.201E-04
3 -295.0923070650 0.021949 0.123E-05
4 -295.0923123497 0.021923 0.903E-07
5 -295.0923127376 0.021912 0.535E-08
6 -295.0923127600 0.021909 0.429E-09
7 -295.0923127619 0.021908 0.371E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.218811 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.611275 s ] [ CPU TIME: 1849.769112 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.218811 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.611536 s ] [ CPU TIME: 1849.805299 s ] <<<<< ..
* Energy of state 1 -295.0923127619233
* S^2 of state 1 0.2190821858088168E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.219292 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.745354 s ] [ CPU TIME: 1866.075274 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 69
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.219292 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.750710 s ] [ CPU TIME: 1866.759339 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0923127619233
.. >>>>> [ RES MEM : 1.219353 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.755496 s ] [ CPU TIME: 1867.373283 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 69
.. >>>>> [ RES MEM : 1.219353 GB ] [ VIRT MEM : 12.664436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.759895 s ] [ CPU TIME: 1867.934257 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) 0.5760233551263809E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.409902 0.265E-03 1.640259 0.116E-02 0.067212 0.612E-04 2.0646
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
6.723454245163678E-002
-------
.. >>>>> [ RES MEM : 1.284695 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.191842 s ] [ CPU TIME: 2173.793225 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 69
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.284695 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.196199 s ] [ CPU TIME: 2174.353755 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7192073898305816
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.09231276
# PT2 -0.31805403 0.00025223
# rPT2 -0.29801700 0.00023634
#
# E+PT2 -295.41036680 0.00025223
# E+rPT2 -295.39032976 0.00023634
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 2.190821858088168E-002
E = -295.092312761923
Variance = 1.64651205233328 +/- 2.398717234578445E-003
PT norm = 0.259296244576810 +/- 5.869023612418786E-005
PT2 = -0.318054033594314 +/- 2.522269417153844E-004
rPT2 = -0.298016997148241 +/- 2.363369359615854E-004
E+PT2 = -295.410366795518 +/- 2.522269417153844E-004
E+rPT2 = -295.390329759072 +/- 2.363369359615854E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.49935187936
Vee = 312.721579009563
Vecp = 0.000000000000000E+000
T = 294.827785724857
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3545 -295.49460690
-0.4064 -295.49853797
-0.4540 -295.49628966
-0.4938 -295.49382443
-0.5297 -295.49045775
-0.5648 -295.48587061
-0.5924 -295.48396025
=========== ===================
* Number of unique alpha determinants 1137
* Number of unique beta determinants 1137
.. >>>>> [ RES MEM : 1.285110 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.280649 s ] [ CPU TIME: 2185.075321 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) 0.1328323036432266E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.0923127619 0.021908 0.167E-01
1 -295.1618449892 0.016788 0.364E-03
2 -295.1633103564 0.016365 0.284E-04
3 -295.1634192104 0.016196 0.262E-05
4 -295.1634302061 0.016159 0.273E-06
5 -295.1634313504 0.016152 0.300E-07
6 -295.1634314801 0.016150 0.337E-08
7 -295.1634314941 0.016150 0.329E-09
8 -295.1634314955 0.016150 0.360E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.290649 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.348885 s ] [ CPU TIME: 2193.796519 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.290649 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.349159 s ] [ CPU TIME: 2193.838052 s ] <<<<< ..
* Energy of state 1 -295.1634314954773
* S^2 of state 1 0.1615007346778138E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.290680 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.683359 s ] [ CPU TIME: 2234.455237 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.290680 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.687512 s ] [ CPU TIME: 2234.986543 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.1634314954773
.. >>>>> [ RES MEM : 1.290688 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.689956 s ] [ CPU TIME: 2235.299849 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
.. >>>>> [ RES MEM : 1.290688 GB ] [ VIRT MEM : 12.727013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.692625 s ] [ CPU TIME: 2235.639009 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) 0.1067101076245308
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.423533 0.782E-03 1.451068 0.339E-02 0.051478 0.143E-03 4.4189
43 -295.423929 0.897E-04 1.453690 0.651E-03 0.051536 0.154E-04 5.6100
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.154440261153013E-002
-------
.. >>>>> [ RES MEM : 1.409954 GB ] [ VIRT MEM : 12.844456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.706666 s ] [ CPU TIME: 3002.052701 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.409954 GB ] [ VIRT MEM : 12.844456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.709730 s ] [ CPU TIME: 3002.451237 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7710487447417418
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.16343150
# PT2 -0.26054688 0.00008219
# rPT2 -0.24777545 0.00007817
#
# E+PT2 -295.42397838 0.00008219
# E+rPT2 -295.41120694 0.00007817
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.615007346778138E-002
E = -295.163431495477
Variance = 1.45397983383610 +/- 6.846186860178986E-004
PT norm = 0.227033923922241 +/- 2.721331568490944E-005
PT2 = -0.260546882974691 +/- 8.219432838026348E-005
rPT2 = -0.247775445647010 +/- 7.816534249636281E-005
E+PT2 = -295.423978378452 +/- 8.219432838026348E-005
E+rPT2 = -295.411206941124 +/- 7.816534249636281E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.48001305661
Vee = 312.622801459470
Vecp = 0.000000000000000E+000
T = 294.836105718644
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2980 -295.51416660
-0.3545 -295.50479058
-0.4064 -295.50359530
-0.4540 -295.50098849
-0.4938 -295.49854546
-0.5297 -295.49561644
-0.5648 -295.49183055
=========== ===================
* Number of unique alpha determinants 1987
* Number of unique beta determinants 1987
.. >>>>> [ RES MEM : 1.410786 GB ] [ VIRT MEM : 12.844456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.379370 s ] [ CPU TIME: 3063.196740 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) 0.2491645514965057E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.1634314955 0.016150 0.151E-01
1 -295.2270900420 0.012813 0.354E-03
2 -295.2285139321 0.013076 0.220E-04
3 -295.2286023543 0.013046 0.199E-05
4 -295.2286105361 0.013031 0.212E-06
5 -295.2286114398 0.013028 0.228E-07
6 -295.2286115338 0.013028 0.276E-08
7 -295.2286115450 0.013028 0.332E-09
8 -295.2286115464 0.013028 0.430E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.420155 GB ] [ VIRT MEM : 12.854244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.487804 s ] [ CPU TIME: 3077.071162 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.417179 GB ] [ VIRT MEM : 12.849350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.488650 s ] [ CPU TIME: 3077.182358 s ] <<<<< ..
* Energy of state 1 -295.2286115464395
* S^2 of state 1 0.1302820528153177E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.417503 GB ] [ VIRT MEM : 12.849350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.824348 s ] [ CPU TIME: 3116.208353 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.417503 GB ] [ VIRT MEM : 12.849350 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.828383 s ] [ CPU TIME: 3116.723682 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -295.2286115464395
.. >>>>> [ RES MEM : 1.416653 GB ] [ VIRT MEM : 12.845440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.832605 s ] [ CPU TIME: 3117.263980 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.413074 GB ] [ VIRT MEM : 12.841530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.834251 s ] [ CPU TIME: 3117.475951 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10615
* Number of fragmented tasks 375
* Number of threads for PT2 128
* Memory (Gb) 0.2049913734197616
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.439441 0.687E-03 1.287779 0.709E-02 0.038199 0.716E-04 4.7961
27 -295.439829 0.261E-03 1.287588 0.223E-02 0.038299 0.354E-04 5.9987
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.832090758264802E-002
-------
.. >>>>> [ RES MEM : 1.665871 GB ] [ VIRT MEM : 13.091064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.448361 s ] [ CPU TIME: 3960.728579 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.665871 GB ] [ VIRT MEM : 13.091064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.449599 s ] [ CPU TIME: 3960.889342 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8154316969781790
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.22861155
# PT2 -0.21142779 0.00021154
# rPT2 -0.20362471 0.00020373
#
# E+PT2 -295.44003934 0.00021154
# E+rPT2 -295.43223625 0.00020373
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.302820528153177E-002
E = -295.228611546440
Variance = 1.28968401008775 +/- 1.762434109647919E-003
PT norm = 0.195757266998311 +/- 7.560005246812770E-005
PT2 = -0.211427790338534 +/- 2.115355106229605E-004
rPT2 = -0.203624706768899 +/- 2.037284514625097E-004
E+PT2 = -295.440039336778 +/- 2.115355106229605E-004
E+rPT2 = -295.432236253208 +/- 2.037284514625097E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.62137087236
Vee = 312.610535946447
Vecp = 0.000000000000000E+000
T = 294.924548996452
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2478 -295.52922415
-0.2980 -295.52199929
-0.3545 -295.51365808
-0.4064 -295.51050555
-0.4540 -295.50735223
-0.4938 -295.50467444
-0.5297 -295.50183405
=========== ===================
* Number of unique alpha determinants 3929
* Number of unique beta determinants 3929
.. >>>>> [ RES MEM : 1.668396 GB ] [ VIRT MEM : 13.087154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.527630 s ] [ CPU TIME: 3970.825113 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) 0.4945314675569534E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.2286115464 0.013028 0.116E-01
1 -295.2803435269 0.009021 0.287E-03
2 -295.2815211699 0.009226 0.254E-04
3 -295.2816026709 0.009234 0.175E-05
4 -295.2816107933 0.009238 0.220E-06
5 -295.2816117937 0.009243 0.279E-07
6 -295.2816119135 0.009244 0.387E-08
7 -295.2816119298 0.009244 0.533E-09
8 -295.2816119321 0.009244 0.650E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.684193 GB ] [ VIRT MEM : 13.113541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.740861 s ] [ CPU TIME: 3998.102243 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.675064 GB ] [ VIRT MEM : 13.097900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.742719 s ] [ CPU TIME: 3998.344092 s ] <<<<< ..
* Energy of state 1 -295.2816119321320
* S^2 of state 1 0.9243930010889091E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 1.675068 GB ] [ VIRT MEM : 13.097900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.041568 s ] [ CPU TIME: 4031.144877 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.675068 GB ] [ VIRT MEM : 13.097900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.047653 s ] [ CPU TIME: 4031.924921 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -295.2816119321320
.. >>>>> [ RES MEM : 1.676846 GB ] [ VIRT MEM : 13.097900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.052905 s ] [ CPU TIME: 4032.600728 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 1.673355 GB ] [ VIRT MEM : 13.093990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.054698 s ] [ CPU TIME: 4032.831105 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 21124
* Number of fragmented tasks 322
* Number of threads for PT2 128
* Memory (Gb) 0.4014867529273033
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.455101 0.208E-02 1.158241 0.175E-01 0.028576 0.257E-03 6.2130
24 -295.455251 0.347E-03 1.157902 0.240E-02 0.028608 0.564E-04 7.6915
30 -295.455321 0.244E-03 1.158805 0.171E-02 0.028611 0.386E-04 8.8621
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.862479872109396E-002
-------
.. >>>>> [ RES MEM : 2.104172 GB ] [ VIRT MEM : 13.518375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.898819 s ] [ CPU TIME: 5289.299941 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.104172 GB ] [ VIRT MEM : 13.518375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.900736 s ] [ CPU TIME: 5289.548615 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8493675018828645
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.28161193
# PT2 -0.17378074 0.00023704
# rPT2 -0.16894473 0.00023045
#
# E+PT2 -295.45539267 0.00023704
# E+rPT2 -295.45055666 0.00023045
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 9.243930010889091E-003
E = -295.281611932132
Variance = 1.15904523486918 +/- 1.559180030813842E-003
PT norm = 0.169188648322203 +/- 1.160028875375010E-004
PT2 = -0.173780738001302 +/- 2.370443841242930E-004
rPT2 = -0.168944729134827 +/- 2.304478605017245E-004
E+PT2 = -295.455392670133 +/- 2.370443841242930E-004
E+rPT2 = -295.450556661267 +/- 2.304478605017245E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.65392100065
Vee = 312.557364029590
Vecp = 0.000000000000000E+000
T = 294.957270655906
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2036 -295.53980517
-0.2478 -295.53434089
-0.2980 -295.52799541
-0.3545 -295.52062102
-0.4064 -295.51682576
-0.4540 -295.51344143
-0.4938 -295.51064633
=========== ===================
* Number of unique alpha determinants 7526
* Number of unique beta determinants 7526
.. >>>>> [ RES MEM : 2.107063 GB ] [ VIRT MEM : 13.518375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.589471 s ] [ CPU TIME: 5349.941215 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) 0.9702008590102196E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.2816119321 0.009244 0.807E-02
1 -295.3195786472 0.006117 0.257E-03
2 -295.3205128347 0.006364 0.420E-04
3 -295.3205933341 0.006381 0.560E-05
4 -295.3206061084 0.006397 0.314E-06
5 -295.3206075980 0.006405 0.423E-07
6 -295.3206077985 0.006408 0.700E-08
7 -295.3206078321 0.006408 0.130E-08
8 -295.3206078380 0.006408 0.211E-09
9 -295.3206078389 0.006408 0.309E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.140556 GB ] [ VIRT MEM : 13.572098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.240925 s ] [ CPU TIME: 5433.299340 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.120472 GB ] [ VIRT MEM : 13.539864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.244210 s ] [ CPU TIME: 5433.724810 s ] <<<<< ..
* Energy of state 1 -295.3206078388871
* S^2 of state 1 0.6407553333113311E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.100666 GB ] [ VIRT MEM : 13.519257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.844973 s ] [ CPU TIME: 5501.377646 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.100666 GB ] [ VIRT MEM : 13.519257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.855364 s ] [ CPU TIME: 5502.708190 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -295.3206078388871
.. >>>>> [ RES MEM : 2.101582 GB ] [ VIRT MEM : 13.519257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.864086 s ] [ CPU TIME: 5503.824592 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.101582 GB ] [ VIRT MEM : 13.519257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.865466 s ] [ CPU TIME: 5504.003608 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 47321
* Number of fragmented tasks 5362
* Number of threads for PT2 128
* Memory (Gb) 0.7944775119423866
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.467519 0.231E-02 1.053207 0.213E-01 0.022147 0.275E-03 7.6732
18 -295.467062 0.495E-03 1.051124 0.365E-02 0.022054 0.765E-04 8.7507
21 -295.467013 0.421E-03 1.051136 0.326E-02 0.022041 0.660E-04 9.8086
25 -295.466983 0.363E-03 1.050863 0.280E-02 0.022039 0.575E-04 11.0992
28 -295.467359 0.361E-03 1.053757 0.300E-02 0.022090 0.507E-04 12.2231
31 -295.467422 0.312E-03 1.054172 0.271E-02 0.022100 0.423E-04 13.4765
36 -295.467898 0.307E-03 1.058924 0.276E-02 0.022148 0.390E-04 14.6933
42 -295.467996 0.259E-03 1.059711 0.247E-02 0.022161 0.315E-04 15.8055
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.216456818648254E-002
-------
.. >>>>> [ RES MEM : 2.783867 GB ] [ VIRT MEM : 14.188091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.482215 s ] [ CPU TIME: 7622.624552 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.783867 GB ] [ VIRT MEM : 14.188091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.483725 s ] [ CPU TIME: 7622.820119 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8730184229264497
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.32060784
# PT2 -0.14742918 0.00023028
# rPT2 -0.14423233 0.00022529
#
# E+PT2 -295.46803702 0.00023028
# E+rPT2 -295.46484017 0.00022529
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.407553333113311E-003
E = -295.320607838887
Variance = 1.06014247508034 +/- 2.352935404962240E-003
PT norm = 0.148877695396196 +/- 9.059385559890475E-005
PT2 = -0.147429181229032 +/- 2.302835514562694E-004
rPT2 = -0.144232333831137 +/- 2.252900938102725E-004
E+PT2 = -295.468037020116 +/- 2.302835514562694E-004
E+rPT2 = -295.464840172718 +/- 2.252900938102725E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.70133761856
Vee = 312.538676264042
Vecp = 0.000000000000000E+000
T = 294.984379132616
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1689 -295.54820498
-0.2036 -295.54354786
-0.2478 -295.53840455
-0.2980 -295.53262657
-0.3545 -295.52598112
-0.4064 -295.52203627
-0.4540 -295.51862074
=========== ===================
* Number of unique alpha determinants 14452
* Number of unique beta determinants 14452
.. >>>>> [ RES MEM : 2.789429 GB ] [ VIRT MEM : 14.188091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.820979 s ] [ CPU TIME: 7665.825361 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) 0.1907472498714924
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3206078389 0.006408 0.537E-02
1 -295.3484570171 0.004308 0.246E-03
2 -295.3492087847 0.004388 0.442E-04
3 -295.3493020495 0.004395 0.258E-05
4 -295.3493133758 0.004391 0.334E-06
5 -295.3493149267 0.004392 0.444E-07
6 -295.3493151240 0.004393 0.673E-08
7 -295.3493151548 0.004394 0.119E-08
8 -295.3493151602 0.004394 0.223E-09
9 -295.3493151613 0.004394 0.386E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.884529 GB ] [ VIRT MEM : 14.295525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.424308 s ] [ CPU TIME: 7870.345190 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.844357 GB ] [ VIRT MEM : 14.231064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.430049 s ] [ CPU TIME: 7871.083109 s ] <<<<< ..
* Energy of state 1 -295.3493151612703
* S^2 of state 1 0.4394065341359891E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.804394 GB ] [ VIRT MEM : 14.186859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.361083 s ] [ CPU TIME: 7948.514253 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.807396 GB ] [ VIRT MEM : 14.186859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.376450 s ] [ CPU TIME: 7950.478906 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -295.3493151612703
.. >>>>> [ RES MEM : 2.820972 GB ] [ VIRT MEM : 14.200382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.395026 s ] [ CPU TIME: 7952.856810 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.820972 GB ] [ VIRT MEM : 14.200382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.396551 s ] [ CPU TIME: 7953.053125 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 97132
* Number of fragmented tasks 6553
* Number of threads for PT2 128
* Memory (Gb) 1.580459029972553
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.478490 0.255E-02 0.978701 0.135E-01 0.018133 0.446E-03 7.0845
4 -295.478518 0.158E-02 0.982204 0.882E-02 0.018088 0.280E-03 8.7213
5 -295.479058 0.138E-02 0.985697 0.900E-02 0.018170 0.227E-03 9.9436
6 -295.478907 0.118E-02 0.984265 0.759E-02 0.018145 0.202E-03 11.8244
8 -295.478722 0.917E-03 0.983699 0.672E-02 0.018111 0.148E-03 13.8398
9 -295.478900 0.745E-03 0.984473 0.563E-02 0.018144 0.121E-03 15.7222
11 -295.478555 0.633E-03 0.983070 0.456E-02 0.018082 0.106E-03 16.7256
14 -295.478181 0.595E-03 0.980583 0.446E-02 0.018025 0.955E-04 18.5356
16 -295.478126 0.603E-03 0.979199 0.476E-02 0.018028 0.945E-04 19.5672
18 -295.478344 0.609E-03 0.980667 0.460E-02 0.018064 0.964E-04 20.7791
19 -295.478502 0.575E-03 0.982404 0.460E-02 0.018077 0.860E-04 21.8580
21 -295.478788 0.555E-03 0.984280 0.437E-02 0.018121 0.835E-04 22.9633
22 -295.478684 0.479E-03 0.983012 0.382E-02 0.018114 0.736E-04 24.0955
24 -295.478727 0.440E-03 0.983967 0.356E-02 0.018112 0.673E-04 25.4411
28 -295.478581 0.434E-03 0.982715 0.360E-02 0.018093 0.644E-04 27.2446
30 -295.478436 0.423E-03 0.981223 0.363E-02 0.018077 0.609E-04 29.0337
32 -295.478235 0.411E-03 0.979547 0.343E-02 0.018051 0.584E-04 30.1645
34 -295.478287 0.350E-03 0.980250 0.305E-02 0.018054 0.493E-04 31.4456
37 -295.478301 0.318E-03 0.980980 0.287E-02 0.018047 0.423E-04 32.8713
40 -295.478267 0.302E-03 0.980504 0.279E-02 0.018045 0.385E-04 33.9561
42 -295.478359 0.302E-03 0.981026 0.272E-02 0.018060 0.390E-04 35.1821
43 -295.478413 0.300E-03 0.981373 0.268E-02 0.018068 0.390E-04 36.6610
48 -295.478267 0.248E-03 0.980257 0.221E-02 0.018048 0.324E-04 37.9457
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.805705332128312E-002
-------
.. >>>>> [ RES MEM : 4.326176 GB ] [ VIRT MEM : 15.733971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.372614 s ] [ CPU TIME: 12923.224753 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.326176 GB ] [ VIRT MEM : 15.733971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.374730 s ] [ CPU TIME: 12923.499980 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8895080099049841
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.34931516
# PT2 -0.12903057 0.00022328
# rPT2 -0.12674198 0.00021932
#
# E+PT2 -295.47834573 0.00022328
# E+rPT2 -295.47605714 0.00021932
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.394065341359891E-003
E = -295.349315161270
Variance = 0.980901113108729 +/- 2.084746208071531E-003
PT norm = 0.134376535605302 +/- 1.068650392514373E-004
PT2 = -0.129030568347129 +/- 2.232832855207285E-004
rPT2 = -0.126741981626848 +/- 2.193229591527261E-004
E+PT2 = -295.478345729617 +/- 2.232832855207285E-004
E+rPT2 = -295.476057142897 +/- 2.193229591527261E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.67639205208
Vee = 312.477373886207
Vecp = 0.000000000000000E+000
T = 294.992028621580
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1442 -295.55733973
-0.1689 -295.55216854
-0.2036 -295.54718236
-0.2478 -295.54205457
-0.2980 -295.53656100
-0.3545 -295.53039108
-0.4064 -295.52643250
=========== ===================
* Number of unique alpha determinants 26237
* Number of unique beta determinants 26238
.. >>>>> [ RES MEM : 4.270306 GB ] [ VIRT MEM : 15.675556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.174731 s ] [ CPU TIME: 13025.651004 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) 0.3673572801053524
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3493151613 0.004394 0.364E-02
1 -295.3704895472 0.003341 0.255E-03
2 -295.3710514320 0.003426 0.443E-04
3 -295.3711464769 0.003448 0.285E-05
4 -295.3711598961 0.003442 0.444E-06
5 -295.3711622453 0.003444 0.812E-07
6 -295.3711626689 0.003447 0.166E-07
7 -295.3711627567 0.003448 0.334E-08
8 -295.3711627730 0.003448 0.613E-09
9 -295.3711627758 0.003448 0.107E-09
10 -295.3711627763 0.003448 0.168E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.284454 GB ] [ VIRT MEM : 15.747005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.815813 s ] [ CPU TIME: 13876.393598 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.118446 GB ] [ VIRT MEM : 15.532150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.836886 s ] [ CPU TIME: 13879.113032 s ] <<<<< ..
* Energy of state 1 -295.3711627762999
* S^2 of state 1 0.3448060201791043E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.115749 GB ] [ VIRT MEM : 15.532150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.158364 s ] [ CPU TIME: 13949.651929 s ] <<<<< ..
* Number of generators 163839
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.117348 GB ] [ VIRT MEM : 15.532150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.210045 s ] [ CPU TIME: 13956.266841 s ] <<<<< ..
* Number of selectors 163839
* pt2_n_tasks_max 17
* PT2 Energy denominator -295.3711627762999
.. >>>>> [ RES MEM : 4.132175 GB ] [ VIRT MEM : 15.547718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.259778 s ] [ CPU TIME: 13962.633128 s ] <<<<< ..
* Number of generators 163839
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.132198 GB ] [ VIRT MEM : 15.547718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.262378 s ] [ CPU TIME: 13962.966117 s ] <<<<< ..
* Number of selectors 163839
* pt2_n_tasks_max 17
* Number of tasks 190725
* Number of fragmented tasks 7428
* Number of threads for PT2 128
* Memory (Gb) 3.152422031499445
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.487092 0.210E-02 0.911916 0.215E-01 0.015473 0.215E-03 16.5560
4 -295.486544 0.146E-02 0.907646 0.138E-01 0.015400 0.171E-03 20.3635
5 -295.485779 0.135E-02 0.899834 0.132E-01 0.015326 0.148E-03 23.7130
6 -295.484697 0.151E-02 0.891128 0.132E-01 0.015192 0.182E-03 27.1742
7 -295.484982 0.127E-02 0.896025 0.120E-01 0.015189 0.149E-03 29.4811
8 -295.485262 0.113E-02 0.896430 0.104E-01 0.015251 0.137E-03 32.3117
9 -295.485730 0.104E-02 0.901247 0.101E-01 0.015292 0.120E-03 35.2163
11 -295.486238 0.918E-03 0.907382 0.927E-02 0.015326 0.972E-04 38.0760
12 -295.486108 0.872E-03 0.905392 0.872E-02 0.015324 0.923E-04 40.0400
14 -295.485465 0.842E-03 0.899861 0.834E-02 0.015247 0.899E-04 41.9343
15 -295.485187 0.833E-03 0.896674 0.840E-02 0.015226 0.862E-04 44.4506
17 -295.485115 0.740E-03 0.896473 0.740E-02 0.015211 0.768E-04 45.4973
19 -295.485341 0.688E-03 0.898017 0.671E-02 0.015245 0.740E-04 49.2898
20 -295.485663 0.729E-03 0.900956 0.702E-02 0.015282 0.792E-04 50.8403
22 -295.485817 0.675E-03 0.902663 0.646E-02 0.015294 0.748E-04 52.3546
23 -295.485863 0.646E-03 0.902898 0.617E-02 0.015304 0.720E-04 54.1570
25 -295.486089 0.633E-03 0.905086 0.591E-02 0.015328 0.733E-04 57.0887
27 -295.486138 0.588E-03 0.905529 0.547E-02 0.015335 0.684E-04 58.9029
28 -295.486197 0.569E-03 0.906107 0.530E-02 0.015341 0.662E-04 60.7475
29 -295.486236 0.584E-03 0.906410 0.538E-02 0.015347 0.684E-04 62.5777
30 -295.486265 0.561E-03 0.906828 0.511E-02 0.015348 0.668E-04 64.7370
31 -295.486277 0.536E-03 0.906866 0.492E-02 0.015351 0.643E-04 65.7702
32 -295.486221 0.522E-03 0.906765 0.476E-02 0.015338 0.636E-04 68.8727
34 -295.486435 0.472E-03 0.908370 0.438E-02 0.015369 0.578E-04 70.3961
36 -295.486357 0.457E-03 0.907720 0.428E-02 0.015360 0.540E-04 71.7878
38 -295.486422 0.440E-03 0.908434 0.416E-02 0.015367 0.517E-04 72.9105
40 -295.486203 0.429E-03 0.906455 0.414E-02 0.015343 0.488E-04 74.4748
41 -295.486423 0.399E-03 0.907925 0.390E-02 0.015375 0.449E-04 75.8865
42 -295.486430 0.405E-03 0.907873 0.394E-02 0.015377 0.455E-04 77.3190
43 -295.486507 0.403E-03 0.908531 0.390E-02 0.015386 0.454E-04 78.8691
45 -295.486515 0.380E-03 0.908549 0.370E-02 0.015387 0.428E-04 80.0157
47 -295.486590 0.367E-03 0.909236 0.358E-02 0.015395 0.409E-04 81.8967
49 -295.486680 0.346E-03 0.909920 0.342E-02 0.015407 0.382E-04 83.2660
50 -295.486743 0.345E-03 0.910545 0.341E-02 0.015414 0.380E-04 84.3201
52 -295.486649 0.339E-03 0.909877 0.331E-02 0.015400 0.378E-04 86.5552
55 -295.486729 0.332E-03 0.910772 0.320E-02 0.015406 0.373E-04 88.7337
60 -295.486822 0.299E-03 0.911415 0.293E-02 0.015419 0.327E-04 89.9182
62 -295.486935 0.304E-03 0.912346 0.297E-02 0.015434 0.337E-04 91.3428
65 -295.487015 0.295E-03 0.913103 0.287E-02 0.015442 0.326E-04 92.6356
68 -295.486908 0.291E-03 0.912285 0.279E-02 0.015427 0.329E-04 94.7008
71 -295.487005 0.285E-03 0.913161 0.273E-02 0.015439 0.323E-04 95.8678
74 -295.487038 0.253E-03 0.913309 0.249E-02 0.015445 0.277E-04 97.4857
76 -295.486981 0.237E-03 0.912555 0.233E-02 0.015441 0.260E-04 98.5001
77 -295.486998 0.235E-03 0.912790 0.231E-02 0.015442 0.257E-04 99.6505
78 -295.486953 0.236E-03 0.912410 0.231E-02 0.015437 0.259E-04 101.1479
82 -295.486917 0.217E-03 0.912004 0.215E-02 0.015434 0.238E-04 102.3246
84 -295.486967 0.217E-03 0.912425 0.215E-02 0.015440 0.238E-04 103.3973
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.544039487463292E-002
-------
.. >>>>> [ RES MEM : 3.853333 GB ] [ VIRT MEM : 15.208302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.596146 s ] [ CPU TIME: 27276.167412 s ] <<<<< ..
* Number of generators 163839
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.853333 GB ] [ VIRT MEM : 15.208302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.611327 s ] [ CPU TIME: 27278.110271 s ] <<<<< ..
* Number of selectors 163839
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9013655458245413
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.37116278
# PT2 -0.11580380 0.00021677
# rPT2 -0.11404293 0.00021347
#
# E+PT2 -295.48696657 0.00021677
# E+rPT2 -295.48520570 0.00021347
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.448060201791043E-003
E = -295.371162776300
Variance = 0.912424797470832 +/- 2.147406460072170E-003
PT norm = 0.124259385458938 +/- 9.580703069511359E-005
PT2 = -0.115803796160908 +/- 2.167680680440851E-004
rPT2 = -0.114042928315064 +/- 2.134719764332868E-004
E+PT2 = -295.486966572461 +/- 2.167680680440851E-004
E+rPT2 = -295.485205704615 +/- 2.134719764332868E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.64296184496
Vee = 312.412820626349
Vecp = 0.000000000000000E+000
T = 295.001304059294
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1267 -295.56736370
-0.1442 -295.56168465
-0.1689 -295.55609513
-0.2036 -295.55075032
-0.2478 -295.54549913
-0.2980 -295.54011668
-0.3545 -295.53424094
=========== ===================
* Number of unique alpha determinants 45815
* Number of unique beta determinants 45820
.. >>>>> [ RES MEM : 3.847973 GB ] [ VIRT MEM : 15.202141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.257819 s ] [ CPU TIME: 27488.496850 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) 0.6996340937912464
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3711627763 0.003448 0.273E-02
1 -295.3886425925 0.002986 0.254E-03
2 -295.3891039746 0.003095 0.359E-04
3 -295.3891918404 0.003145 0.346E-05
4 -295.3892083719 0.003158 0.572E-06
5 -295.3892118911 0.003168 0.136E-06
6 -295.3892126653 0.003172 0.317E-07
7 -295.3892128425 0.003173 0.654E-08
8 -295.3892128761 0.003173 0.123E-08
9 -295.3892128823 0.003173 0.228E-09
10 -295.3892128834 0.003173 0.406E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.138412 GB ] [ VIRT MEM : 15.593624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.599539 s ] [ CPU TIME: 29453.316028 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.806347 GB ] [ VIRT MEM : 15.163925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.633858 s ] [ CPU TIME: 29457.710526 s ] <<<<< ..
* Energy of state 1 -295.3892128834018
* S^2 of state 1 0.3172807691455171E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.739864 GB ] [ VIRT MEM : 15.105911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 236.913523 s ] [ CPU TIME: 29559.594156 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.700161 GB ] [ VIRT MEM : 15.062927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.025698 s ] [ CPU TIME: 29573.953639 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
* PT2 Energy denominator -295.3892128834018
.. >>>>> [ RES MEM : 3.734165 GB ] [ VIRT MEM : 15.096130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.162664 s ] [ CPU TIME: 29591.483688 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.734398 GB ] [ VIRT MEM : 15.096130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.167739 s ] [ CPU TIME: 29592.135078 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
* Number of tasks 370272
* Number of fragmented tasks 8129
* Number of threads for PT2 128
* Memory (Gb) 6.296348000019789
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.491676 0.255E-02 0.821858 0.209E-01 0.013304 0.340E-03 40.4605
4 -295.491609 0.189E-02 0.820689 0.156E-01 0.013304 0.249E-03 48.7960
5 -295.492046 0.151E-02 0.823948 0.121E-01 0.013367 0.205E-03 56.3500
6 -295.492753 0.145E-02 0.831978 0.135E-01 0.013419 0.173E-03 63.5737
7 -295.492744 0.115E-02 0.831514 0.110E-01 0.013425 0.131E-03 69.9323
8 -295.493041 0.103E-02 0.834820 0.100E-01 0.013453 0.116E-03 75.9294
9 -295.493653 0.111E-02 0.841684 0.113E-01 0.013508 0.117E-03 82.2748
10 -295.493845 0.101E-02 0.843002 0.101E-01 0.013537 0.112E-03 83.4828
11 -295.493892 0.914E-03 0.843194 0.912E-02 0.013546 0.101E-03 85.2978
12 -295.493241 0.975E-03 0.837918 0.958E-02 0.013460 0.109E-03 88.6953
13 -295.493493 0.939E-03 0.840489 0.922E-02 0.013481 0.102E-03 91.1229
14 -295.493385 0.880E-03 0.839003 0.865E-02 0.013477 0.963E-04 95.0216
15 -295.493564 0.879E-03 0.840396 0.836E-02 0.013499 0.101E-03 99.7391
18 -295.493647 0.730E-03 0.840701 0.680E-02 0.013515 0.857E-04 102.9418
19 -295.493565 0.695E-03 0.840338 0.644E-02 0.013501 0.822E-04 107.7566
20 -295.493684 0.660E-03 0.841866 0.629E-02 0.013509 0.752E-04 112.6982
22 -295.493784 0.603E-03 0.842251 0.573E-02 0.013529 0.695E-04 115.1932
23 -295.493753 0.577E-03 0.842379 0.544E-02 0.013519 0.672E-04 116.5888
24 -295.493791 0.553E-03 0.843030 0.524E-02 0.013519 0.643E-04 119.0555
25 -295.493644 0.551E-03 0.841559 0.524E-02 0.013504 0.635E-04 120.6174
26 -295.493501 0.555E-03 0.840115 0.540E-02 0.013489 0.617E-04 122.1363
27 -295.493394 0.545E-03 0.838927 0.533E-02 0.013479 0.601E-04 126.5962
28 -295.493450 0.528E-03 0.839740 0.520E-02 0.013482 0.580E-04 130.8295
29 -295.493589 0.528E-03 0.841251 0.524E-02 0.013495 0.574E-04 134.2177
30 -295.493618 0.510E-03 0.841586 0.497E-02 0.013498 0.567E-04 137.7275
31 -295.493731 0.506E-03 0.842831 0.497E-02 0.013508 0.558E-04 139.3097
32 -295.493751 0.481E-03 0.842961 0.469E-02 0.013511 0.542E-04 141.9621
33 -295.493714 0.468E-03 0.842678 0.455E-02 0.013506 0.527E-04 144.3377
34 -295.493691 0.454E-03 0.842298 0.443E-02 0.013505 0.511E-04 147.2813
35 -295.493743 0.455E-03 0.843636 0.446E-02 0.013500 0.509E-04 148.8911
36 -295.493769 0.443E-03 0.843925 0.435E-02 0.013502 0.495E-04 150.7817
38 -295.493517 0.441E-03 0.841702 0.427E-02 0.013472 0.504E-04 152.7088
39 -295.493589 0.431E-03 0.842278 0.417E-02 0.013481 0.486E-04 153.8397
40 -295.493504 0.428E-03 0.841707 0.410E-02 0.013469 0.489E-04 157.5445
42 -295.493662 0.429E-03 0.842893 0.408E-02 0.013491 0.490E-04 161.1020
43 -295.493657 0.419E-03 0.842887 0.399E-02 0.013489 0.479E-04 163.5947
44 -295.493492 0.422E-03 0.841293 0.408E-02 0.013471 0.473E-04 164.8400
45 -295.493513 0.413E-03 0.841421 0.399E-02 0.013475 0.464E-04 165.8862
47 -295.493591 0.382E-03 0.842548 0.373E-02 0.013477 0.426E-04 168.7094
48 -295.493556 0.375E-03 0.842116 0.367E-02 0.013474 0.418E-04 170.5660
50 -295.493697 0.385E-03 0.843596 0.373E-02 0.013488 0.433E-04 173.0472
51 -295.493733 0.379E-03 0.843933 0.368E-02 0.013492 0.426E-04 174.4316
52 -295.493662 0.379E-03 0.843252 0.367E-02 0.013485 0.425E-04 175.4879
54 -295.493798 0.365E-03 0.844448 0.351E-02 0.013501 0.416E-04 177.9123
55 -295.493786 0.359E-03 0.844442 0.345E-02 0.013498 0.409E-04 180.2856
56 -295.493888 0.350E-03 0.845363 0.336E-02 0.013511 0.399E-04 181.3640
61 -295.493935 0.326E-03 0.845957 0.317E-02 0.013514 0.371E-04 183.1342
63 -295.494010 0.320E-03 0.846831 0.313E-02 0.013520 0.364E-04 185.5711
64 -295.494004 0.315E-03 0.846768 0.308E-02 0.013519 0.358E-04 187.2445
68 -295.493974 0.312E-03 0.846623 0.308E-02 0.013514 0.349E-04 188.4639
69 -295.493974 0.307E-03 0.846463 0.304E-02 0.013516 0.345E-04 189.7718
71 -295.493984 0.302E-03 0.846784 0.300E-02 0.013514 0.339E-04 191.4729
73 -295.494047 0.286E-03 0.847191 0.290E-02 0.013523 0.314E-04 192.4942
74 -295.494066 0.283E-03 0.847444 0.287E-02 0.013525 0.310E-04 193.8831
76 -295.494067 0.275E-03 0.847291 0.280E-02 0.013527 0.302E-04 195.9871
78 -295.493964 0.276E-03 0.846146 0.277E-02 0.013518 0.306E-04 198.7484
80 -295.493968 0.273E-03 0.846191 0.274E-02 0.013518 0.302E-04 200.0610
82 -295.494065 0.279E-03 0.847251 0.282E-02 0.013527 0.305E-04 202.0388
84 -295.494012 0.266E-03 0.846882 0.272E-02 0.013519 0.286E-04 203.4839
85 -295.494016 0.263E-03 0.846831 0.269E-02 0.013520 0.283E-04 204.6421
86 -295.494016 0.260E-03 0.846873 0.266E-02 0.013520 0.279E-04 206.1638
89 -295.494135 0.261E-03 0.848116 0.269E-02 0.013531 0.278E-04 208.4064
91 -295.494148 0.257E-03 0.848207 0.264E-02 0.013534 0.276E-04 210.2624
92 -295.494147 0.254E-03 0.848163 0.261E-02 0.013534 0.273E-04 211.2686
94 -295.494177 0.255E-03 0.848448 0.263E-02 0.013537 0.271E-04 212.5090
95 -295.494284 0.242E-03 0.849583 0.255E-02 0.013548 0.252E-04 213.7485
97 -295.494287 0.238E-03 0.849630 0.251E-02 0.013548 0.247E-04 216.0468
101 -295.494305 0.234E-03 0.849812 0.248E-02 0.013550 0.243E-04 217.5383
103 -295.494303 0.229E-03 0.849880 0.242E-02 0.013548 0.241E-04 218.5701
104 -295.494270 0.229E-03 0.849585 0.242E-02 0.013544 0.242E-04 220.1966
105 -295.494258 0.228E-03 0.849446 0.240E-02 0.013543 0.240E-04 221.4057
109 -295.494181 0.219E-03 0.848611 0.234E-02 0.013536 0.226E-04 223.0358
110 -295.494151 0.219E-03 0.848358 0.233E-02 0.013532 0.227E-04 224.0485
111 -295.494194 0.221E-03 0.848865 0.236E-02 0.013536 0.227E-04 227.2603
115 -295.494322 0.217E-03 0.850089 0.234E-02 0.013550 0.220E-04 230.3229
121 -295.494219 0.211E-03 0.849070 0.226E-02 0.013539 0.216E-04 231.3247
123 -295.494266 0.211E-03 0.849438 0.227E-02 0.013545 0.213E-04 233.4523
124 -295.494244 0.211E-03 0.849239 0.226E-02 0.013542 0.213E-04 235.1844
125 -295.494255 0.209E-03 0.849263 0.224E-02 0.013545 0.212E-04 236.5087
126 -295.494256 0.208E-03 0.849292 0.223E-02 0.013544 0.210E-04 237.9660
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.354447702996458E-002
-------
.. >>>>> [ RES MEM : 3.981781 GB ] [ VIRT MEM : 15.342144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 476.830556 s ] [ CPU TIME: 60111.980816 s ] <<<<< ..
* Number of generators 327676
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.981781 GB ] [ VIRT MEM : 15.342144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 476.837130 s ] [ CPU TIME: 60112.824112 s ] <<<<< ..
* Number of selectors 327676
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9109522423636599
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.38921288
# PT2 -0.10504328 0.00020769
# rPT2 -0.10363954 0.00020492
#
# E+PT2 -295.49425617 0.00020769
# E+rPT2 -295.49285242 0.00020492
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 3.172807691455171E-003
E = -295.389212883402
Variance = 0.849291689022775 +/- 2.226323798059056E-003
PT norm = 0.116380741662719 +/- 9.037154264245119E-005
PT2 = -0.105043284115532 +/- 2.076905686739499E-004
rPT2 = -0.103639540736629 +/- 2.049151007980971E-004
E+PT2 = -295.494256167517 +/- 2.076905686739499E-004
E+rPT2 = -295.492852424138 +/- 2.049151007980971E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.63817451819
Vee = 312.370039256746
Vecp = 0.000000000000000E+000
T = 295.021247995023
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1140 -295.56902977
-0.1267 -295.56814224
-0.1442 -295.56405606
-0.1689 -295.55894752
-0.2036 -295.55366455
-0.2478 -295.54843454
-0.2980 -295.54317281
=========== ===================
* Number of unique alpha determinants 75822
* Number of unique beta determinants 75823
.. >>>>> [ RES MEM : 4.002541 GB ] [ VIRT MEM : 15.348907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 480.569371 s ] [ CPU TIME: 60590.546641 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) 1.316102236509323
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.3892128834 0.003173 0.227E-02
1 -295.4048808704 0.003073 0.242E-03
2 -295.4052880348 0.003197 0.271E-04
3 -295.4053679407 0.003259 0.307E-05
4 -295.4053847443 0.003277 0.597E-06
5 -295.4053885188 0.003287 0.138E-06
6 -295.4053893022 0.003292 0.299E-07
7 -295.4053894705 0.003294 0.634E-08
8 -295.4053895046 0.003294 0.138E-08
9 -295.4053895119 0.003294 0.299E-09
10 -295.4053895135 0.003295 0.617E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.069820 GB ] [ VIRT MEM : 15.623589 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 516.017208 s ] [ CPU TIME: 65120.905304 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.405724 GB ] [ VIRT MEM : 14.764202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 516.089879 s ] [ CPU TIME: 65130.207507 s ] <<<<< ..
* Energy of state 1 -295.4053895134534
* S^2 of state 1 0.3294538203308588E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.346767 GB ] [ VIRT MEM : 14.716640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 520.252832 s ] [ CPU TIME: 65247.979433 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.178017 GB ] [ VIRT MEM : 14.529690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 520.507097 s ] [ CPU TIME: 65280.528690 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
* PT2 Energy denominator -295.4053895134534
.. >>>>> [ RES MEM : 3.208454 GB ] [ VIRT MEM : 14.565220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 520.672735 s ] [ CPU TIME: 65301.727999 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.208454 GB ] [ VIRT MEM : 14.565220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 520.681371 s ] [ CPU TIME: 65302.831117 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
* Number of tasks 736708
* Number of fragmented tasks 8672
* Number of threads for PT2 128
* Memory (Gb) 12.58426646187901
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.499728 0.321E-02 0.776392 0.281E-01 0.011866 0.388E-03 95.5489
4 -295.499395 0.216E-02 0.773797 0.194E-01 0.011830 0.252E-03 119.6879
5 -295.498528 0.192E-02 0.765403 0.173E-01 0.011742 0.225E-03 136.7793
6 -295.499184 0.163E-02 0.772553 0.155E-01 0.011802 0.180E-03 154.0785
7 -295.499286 0.136E-02 0.773845 0.131E-01 0.011814 0.148E-03 169.9493
8 -295.499107 0.119E-02 0.771255 0.115E-01 0.011807 0.128E-03 185.6469
9 -295.499193 0.105E-02 0.771637 0.101E-01 0.011826 0.115E-03 200.3515
10 -295.499145 0.937E-03 0.770741 0.915E-02 0.011830 0.103E-03 203.6188
11 -295.499624 0.102E-02 0.776451 0.101E-01 0.011870 0.111E-03 210.8165
12 -295.499771 0.941E-03 0.777347 0.931E-02 0.011890 0.104E-03 219.0447
13 -295.499876 0.856E-03 0.778419 0.853E-02 0.011899 0.929E-04 224.2962
14 -295.499780 0.782E-03 0.777443 0.786E-02 0.011887 0.841E-04 241.1651
16 -295.500031 0.722E-03 0.780747 0.743E-02 0.011905 0.743E-04 243.5499
17 -295.500136 0.686E-03 0.781586 0.702E-02 0.011917 0.707E-04 248.0721
18 -295.499989 0.663E-03 0.780360 0.673E-02 0.011900 0.688E-04 256.1046
19 -295.500365 0.719E-03 0.783297 0.701E-02 0.011951 0.783E-04 268.3787
20 -295.500236 0.694E-03 0.782091 0.676E-02 0.011937 0.756E-04 280.8409
21 -295.499977 0.710E-03 0.779555 0.692E-02 0.011910 0.769E-04 284.0881
22 -295.499778 0.712E-03 0.777749 0.686E-02 0.011886 0.785E-04 288.5016
23 -295.499829 0.682E-03 0.777842 0.655E-02 0.011897 0.758E-04 292.0732
24 -295.499957 0.665E-03 0.779247 0.643E-02 0.011908 0.733E-04 303.5537
26 -295.499832 0.660E-03 0.778727 0.646E-02 0.011884 0.716E-04 305.6762
27 -295.499695 0.663E-03 0.777354 0.648E-02 0.011870 0.719E-04 316.8331
28 -295.499817 0.650E-03 0.778445 0.634E-02 0.011884 0.708E-04 326.4258
29 -295.500181 0.675E-03 0.782469 0.664E-02 0.011917 0.725E-04 335.6351
30 -295.500298 0.663E-03 0.782781 0.642E-02 0.011940 0.738E-04 344.6979
31 -295.500437 0.640E-03 0.784269 0.628E-02 0.011954 0.705E-04 347.9020
32 -295.500326 0.630E-03 0.782959 0.622E-02 0.011944 0.689E-04 357.6829
33 -295.500431 0.619E-03 0.783879 0.610E-02 0.011957 0.679E-04 361.6479
34 -295.500279 0.607E-03 0.782986 0.581E-02 0.011933 0.686E-04 373.3078
35 -295.500256 0.590E-03 0.782575 0.565E-02 0.011932 0.666E-04 375.2652
36 -295.500468 0.606E-03 0.784600 0.588E-02 0.011956 0.674E-04 379.3777
37 -295.500522 0.592E-03 0.784972 0.573E-02 0.011964 0.660E-04 382.7625
38 -295.500582 0.600E-03 0.785714 0.583E-02 0.011969 0.664E-04 389.8325
40 -295.500955 0.627E-03 0.789380 0.611E-02 0.012009 0.692E-04 393.1245
41 -295.500805 0.622E-03 0.787573 0.608E-02 0.011998 0.688E-04 398.7531
42 -295.500672 0.621E-03 0.786491 0.603E-02 0.011981 0.693E-04 404.4036
43 -295.500799 0.619E-03 0.787810 0.603E-02 0.011994 0.689E-04 412.1461
44 -295.500965 0.596E-03 0.788932 0.580E-02 0.012018 0.665E-04 416.1605
45 -295.500934 0.584E-03 0.788394 0.569E-02 0.012017 0.650E-04 418.6098
46 -295.500969 0.575E-03 0.788470 0.560E-02 0.012025 0.641E-04 420.1521
47 -295.500933 0.563E-03 0.788231 0.548E-02 0.012019 0.629E-04 426.0296
48 -295.501001 0.556E-03 0.788707 0.539E-02 0.012029 0.624E-04 431.2118
49 -295.500881 0.542E-03 0.787363 0.525E-02 0.012018 0.611E-04 434.5873
50 -295.500971 0.539E-03 0.788028 0.519E-02 0.012030 0.610E-04 438.5214
51 -295.500951 0.529E-03 0.787857 0.509E-02 0.012027 0.599E-04 441.7577
52 -295.500995 0.513E-03 0.788458 0.498E-02 0.012029 0.577E-04 445.7257
53 -295.500963 0.505E-03 0.788142 0.490E-02 0.012026 0.567E-04 448.1404
54 -295.500949 0.495E-03 0.788075 0.481E-02 0.012023 0.557E-04 451.7481
55 -295.500985 0.488E-03 0.788599 0.475E-02 0.012025 0.547E-04 455.3964
56 -295.501059 0.471E-03 0.789633 0.464E-02 0.012029 0.519E-04 456.7043
58 -295.501039 0.460E-03 0.789494 0.454E-02 0.012025 0.505E-04 460.8075
59 -295.500907 0.460E-03 0.787948 0.453E-02 0.012016 0.504E-04 463.9617
61 -295.500902 0.446E-03 0.787980 0.439E-02 0.012014 0.488E-04 467.5147
62 -295.501000 0.449E-03 0.788997 0.444E-02 0.012024 0.491E-04 468.9765
63 -295.501052 0.445E-03 0.789443 0.439E-02 0.012030 0.487E-04 473.2666
64 -295.501053 0.438E-03 0.789377 0.432E-02 0.012031 0.480E-04 474.3658
65 -295.501038 0.436E-03 0.789226 0.429E-02 0.012029 0.480E-04 476.2119
67 -295.501165 0.437E-03 0.790374 0.427E-02 0.012044 0.484E-04 478.8961
68 -295.501118 0.433E-03 0.789936 0.423E-02 0.012039 0.480E-04 482.3363
69 -295.501107 0.427E-03 0.789873 0.416E-02 0.012037 0.473E-04 485.9670
70 -295.501113 0.420E-03 0.789937 0.410E-02 0.012038 0.467E-04 487.3111
71 -295.501121 0.412E-03 0.790014 0.406E-02 0.012039 0.453E-04 489.5297
72 -295.501181 0.411E-03 0.790755 0.407E-02 0.012044 0.449E-04 490.5512
73 -295.501166 0.406E-03 0.790562 0.402E-02 0.012043 0.443E-04 492.3418
74 -295.501083 0.409E-03 0.789706 0.405E-02 0.012035 0.444E-04 497.3131
75 -295.501027 0.414E-03 0.789289 0.407E-02 0.012027 0.454E-04 499.4078
76 -295.500981 0.411E-03 0.788913 0.404E-02 0.012021 0.452E-04 500.6243
77 -295.500942 0.407E-03 0.788608 0.399E-02 0.012016 0.448E-04 505.6043
78 -295.501022 0.410E-03 0.789535 0.405E-02 0.012023 0.448E-04 509.0998
80 -295.500979 0.403E-03 0.789170 0.397E-02 0.012018 0.440E-04 514.6733
82 -295.500917 0.395E-03 0.788513 0.390E-02 0.012012 0.431E-04 519.7851
84 -295.500877 0.386E-03 0.788292 0.380E-02 0.012005 0.425E-04 524.9898
86 -295.500850 0.378E-03 0.788023 0.372E-02 0.012002 0.416E-04 529.6439
87 -295.500870 0.374E-03 0.788114 0.368E-02 0.012005 0.413E-04 533.6080
89 -295.500858 0.367E-03 0.788088 0.361E-02 0.012003 0.404E-04 536.3223
91 -295.500796 0.369E-03 0.787653 0.363E-02 0.011993 0.404E-04 542.4904
92 -295.500771 0.366E-03 0.787379 0.360E-02 0.011990 0.401E-04 544.9247
93 -295.500716 0.366E-03 0.786822 0.361E-02 0.011985 0.400E-04 546.7806
94 -295.500712 0.358E-03 0.786631 0.355E-02 0.011986 0.389E-04 548.8778
96 -295.500762 0.353E-03 0.787157 0.350E-02 0.011991 0.383E-04 552.4218
97 -295.500745 0.349E-03 0.787029 0.346E-02 0.011989 0.379E-04 556.0760
98 -295.500743 0.346E-03 0.786975 0.343E-02 0.011989 0.375E-04 557.1891
100 -295.500784 0.341E-03 0.787480 0.339E-02 0.011992 0.369E-04 560.2735
103 -295.500591 0.347E-03 0.785471 0.347E-02 0.011974 0.370E-04 564.5367
104 -295.500588 0.344E-03 0.785429 0.344E-02 0.011974 0.366E-04 571.1480
105 -295.500573 0.341E-03 0.785279 0.341E-02 0.011972 0.363E-04 572.6060
107 -295.500620 0.341E-03 0.785786 0.344E-02 0.011976 0.359E-04 574.0366
109 -295.500672 0.339E-03 0.786499 0.344E-02 0.011980 0.355E-04 581.2642
111 -295.500622 0.336E-03 0.785993 0.341E-02 0.011974 0.351E-04 582.5337
113 -295.500597 0.330E-03 0.785705 0.335E-02 0.011972 0.345E-04 586.6991
114 -295.500626 0.328E-03 0.786069 0.334E-02 0.011974 0.342E-04 590.0371
115 -295.500673 0.336E-03 0.786543 0.344E-02 0.011979 0.347E-04 591.4334
117 -295.500675 0.330E-03 0.786495 0.338E-02 0.011980 0.341E-04 599.2657
122 -295.500650 0.319E-03 0.786376 0.327E-02 0.011976 0.330E-04 603.3772
123 -295.500660 0.317E-03 0.786479 0.324E-02 0.011977 0.327E-04 606.8582
124 -295.500646 0.309E-03 0.786271 0.317E-02 0.011977 0.319E-04 610.7059
125 -295.500648 0.307E-03 0.786262 0.314E-02 0.011977 0.317E-04 614.5179
126 -295.500651 0.304E-03 0.786285 0.312E-02 0.011978 0.314E-04 619.2930
128 -295.500662 0.300E-03 0.786417 0.308E-02 0.011979 0.310E-04 621.7087
129 -295.500673 0.298E-03 0.786506 0.305E-02 0.011980 0.308E-04 623.5825
131 -295.500675 0.293E-03 0.786430 0.301E-02 0.011981 0.303E-04 626.3205
134 -295.500743 0.294E-03 0.787365 0.302E-02 0.011985 0.305E-04 629.3432
135 -295.500743 0.292E-03 0.787398 0.299E-02 0.011984 0.303E-04 630.4866
136 -295.500729 0.290E-03 0.787278 0.297E-02 0.011982 0.301E-04 633.1162
137 -295.500739 0.288E-03 0.787401 0.296E-02 0.011983 0.299E-04 637.7168
138 -295.500696 0.290E-03 0.786972 0.296E-02 0.011979 0.300E-04 640.0677
139 -295.500729 0.289E-03 0.787231 0.295E-02 0.011983 0.301E-04 641.6687
141 -295.500765 0.287E-03 0.787652 0.293E-02 0.011986 0.297E-04 643.0057
142 -295.500765 0.276E-03 0.787726 0.285E-02 0.011985 0.282E-04 646.5560
143 -295.500730 0.276E-03 0.787388 0.285E-02 0.011981 0.282E-04 649.5088
144 -295.500764 0.276E-03 0.787766 0.286E-02 0.011984 0.282E-04 651.3641
146 -295.500762 0.272E-03 0.787716 0.282E-02 0.011984 0.278E-04 652.7294
147 -295.500744 0.271E-03 0.787550 0.281E-02 0.011982 0.277E-04 656.4740
148 -295.500743 0.269E-03 0.787486 0.279E-02 0.011983 0.275E-04 659.1238
149 -295.500723 0.268E-03 0.787282 0.278E-02 0.011981 0.274E-04 662.3676
151 -295.500696 0.260E-03 0.786915 0.270E-02 0.011980 0.263E-04 664.0975
152 -295.500679 0.258E-03 0.786735 0.269E-02 0.011978 0.262E-04 672.3606
154 -295.500677 0.255E-03 0.786720 0.266E-02 0.011978 0.259E-04 673.8667
155 -295.500679 0.254E-03 0.786742 0.264E-02 0.011978 0.257E-04 676.8663
156 -295.500659 0.253E-03 0.786541 0.263E-02 0.011975 0.256E-04 678.9260
157 -295.500750 0.253E-03 0.787498 0.264E-02 0.011984 0.256E-04 680.2004
158 -295.500748 0.252E-03 0.787500 0.262E-02 0.011984 0.254E-04 682.6168
159 -295.500732 0.250E-03 0.787357 0.261E-02 0.011982 0.253E-04 684.8177
160 -295.500719 0.249E-03 0.787218 0.260E-02 0.011981 0.252E-04 687.2020
162 -295.500733 0.249E-03 0.787370 0.261E-02 0.011982 0.250E-04 689.1160
163 -295.500744 0.247E-03 0.787445 0.259E-02 0.011984 0.249E-04 692.2738
165 -295.500761 0.246E-03 0.787700 0.258E-02 0.011985 0.247E-04 696.4672
168 -295.500724 0.242E-03 0.787389 0.254E-02 0.011980 0.244E-04 700.5070
169 -295.500740 0.237E-03 0.787459 0.248E-02 0.011983 0.241E-04 703.5927
170 -295.500742 0.236E-03 0.787511 0.247E-02 0.011983 0.239E-04 704.9965
171 -295.500753 0.235E-03 0.787659 0.246E-02 0.011983 0.238E-04 708.6235
172 -295.500760 0.233E-03 0.787777 0.245E-02 0.011984 0.237E-04 712.1870
174 -295.500784 0.233E-03 0.788066 0.245E-02 0.011986 0.235E-04 715.3056
175 -295.500807 0.232E-03 0.788230 0.244E-02 0.011989 0.236E-04 718.7610
176 -295.500817 0.231E-03 0.788356 0.243E-02 0.011989 0.234E-04 719.7918
177 -295.500835 0.231E-03 0.788533 0.242E-02 0.011991 0.234E-04 721.6686
178 -295.500818 0.230E-03 0.788327 0.241E-02 0.011990 0.233E-04 723.6269
181 -295.500789 0.222E-03 0.787994 0.234E-02 0.011987 0.224E-04 726.4807
182 -295.500811 0.222E-03 0.788143 0.233E-02 0.011991 0.225E-04 729.8149
186 -295.500819 0.220E-03 0.788149 0.230E-02 0.011992 0.223E-04 736.2364
190 -295.500783 0.217E-03 0.787767 0.227E-02 0.011988 0.220E-04 739.9441
191 -295.500779 0.215E-03 0.787748 0.226E-02 0.011988 0.219E-04 741.3306
192 -295.500780 0.214E-03 0.787788 0.225E-02 0.011988 0.218E-04 743.1166
193 -295.500804 0.215E-03 0.788048 0.225E-02 0.011990 0.217E-04 746.0553
194 -295.500798 0.214E-03 0.788004 0.224E-02 0.011989 0.217E-04 747.9295
195 -295.500782 0.213E-03 0.787837 0.223E-02 0.011987 0.216E-04 749.9145
197 -295.500788 0.210E-03 0.787932 0.222E-02 0.011988 0.212E-04 751.6678
198 -295.500798 0.209E-03 0.787997 0.221E-02 0.011989 0.212E-04 754.1830
199 -295.500786 0.209E-03 0.787881 0.220E-02 0.011988 0.211E-04 755.5924
201 -295.500808 0.207E-03 0.788072 0.219E-02 0.011991 0.210E-04 757.6582
203 -295.500847 0.207E-03 0.788462 0.218E-02 0.011995 0.210E-04 760.3174
204 -295.500854 0.206E-03 0.788543 0.217E-02 0.011995 0.209E-04 765.9830
210 -295.500845 0.205E-03 0.788464 0.215E-02 0.011994 0.207E-04 767.6506
213 -295.500862 0.203E-03 0.788713 0.214E-02 0.011995 0.205E-04 770.3482
214 -295.500860 0.202E-03 0.788646 0.213E-02 0.011995 0.204E-04 771.5684
215 -295.500857 0.201E-03 0.788652 0.212E-02 0.011995 0.203E-04 775.0083
216 -295.500849 0.201E-03 0.788564 0.211E-02 0.011994 0.202E-04 776.9554
217 -295.500840 0.200E-03 0.788469 0.211E-02 0.011993 0.202E-04 778.6166
218 -295.500853 0.199E-03 0.788613 0.210E-02 0.011994 0.201E-04 781.3028
220 -295.500901 0.202E-03 0.789075 0.212E-02 0.011999 0.205E-04 783.4624
221 -295.500909 0.201E-03 0.789196 0.211E-02 0.012000 0.204E-04 785.6022
223 -295.500892 0.196E-03 0.789158 0.208E-02 0.011996 0.195E-04 787.2095
224 -295.500903 0.196E-03 0.789228 0.207E-02 0.011998 0.195E-04 788.6999
226 -295.500932 0.196E-03 0.789561 0.208E-02 0.012000 0.194E-04 795.2903
229 -295.500919 0.193E-03 0.789400 0.205E-02 0.011999 0.192E-04 798.2800
230 -295.500894 0.194E-03 0.789151 0.206E-02 0.011997 0.193E-04 799.9259
231 -295.500898 0.193E-03 0.789228 0.205E-02 0.011997 0.192E-04 802.0870
232 -295.500890 0.193E-03 0.789138 0.204E-02 0.011996 0.191E-04 805.4241
235 -295.500890 0.187E-03 0.789088 0.200E-02 0.011997 0.185E-04 807.2785
236 -295.500898 0.187E-03 0.789150 0.199E-02 0.011998 0.185E-04 808.5095
237 -295.500912 0.187E-03 0.789288 0.199E-02 0.012000 0.185E-04 809.7998
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.200134980345865E-002
-------
.. >>>>> [ RES MEM : 9.741295 GB ] [ VIRT MEM : 22.878212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1333.452031 s ] [ CPU TIME: 168310.846473 s ] <<<<< ..
* Number of generators 655356
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.761780 GB ] [ VIRT MEM : 14.123177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1334.063434 s ] [ CPU TIME: 168327.972895 s ] <<<<< ..
* Number of selectors 655356
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9193668626617164
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.40538951
# PT2 -0.09553889 0.00018822
# rPT2 -0.09440590 0.00018599
#
# E+PT2 -295.50092841 0.00018822
# E+rPT2 -295.49979541 0.00018599
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.294538203308588E-003
E = -295.405389513453
Variance = 0.789439464584162 +/- 1.995967747180362E-003
PT norm = 0.109550672309478 +/- 8.540649357865333E-005
PT2 = -9.553889417022994E-002 +/- 1.882230531788730E-004
rPT2 = -9.440589598895753E-002 +/- 1.859909111933773E-004
E+PT2 = -295.500928407624 +/- 1.882230531788730E-004
E+rPT2 = -295.499795409442 +/- 1.859909111933773E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.64630661869
Vee = 312.336739030514
Vecp = 0.000000000000000E+000
T = 295.046503691708
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1036 -295.57078133
-0.1140 -295.56989113
-0.1267 -295.56896905
-0.1442 -295.56575188
-0.1689 -295.56118693
-0.2036 -295.55611790
-0.2478 -295.55098907
=========== ===================
* Number of unique alpha determinants 125895
* Number of unique beta determinants 125892
.. >>>>> [ RES MEM : 2.851891 GB ] [ VIRT MEM : 14.352242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1343.456797 s ] [ CPU TIME: 169511.664884 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) 2.496895611286163
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4053895135 0.003295 0.204E-02
1 -295.4202770866 0.003300 0.245E-03
2 -295.4206618018 0.003440 0.234E-04
3 -295.4207383494 0.003518 0.338E-05
4 -295.4207580816 0.003544 0.832E-06
5 -295.4207636308 0.003552 0.232E-06
6 -295.4207650009 0.003557 0.535E-07
7 -295.4207653172 0.003558 0.122E-07
8 -295.4207653861 0.003558 0.294E-08
9 -295.4207654023 0.003558 0.703E-09
10 -295.4207654061 0.003558 0.161E-09
11 -295.4207654069 0.003558 0.347E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.481010 GB ] [ VIRT MEM : 16.321190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1436.277759 s ] [ CPU TIME: 181348.487785 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.094257 GB ] [ VIRT MEM : 14.602428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1436.438559 s ] [ CPU TIME: 181369.069335 s ] <<<<< ..
* Energy of state 1 -295.4207654069420
* S^2 of state 1 0.3558393949445214E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.880531 GB ] [ VIRT MEM : 14.386578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1444.731280 s ] [ CPU TIME: 181533.488853 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.738445 GB ] [ VIRT MEM : 14.218689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1445.259352 s ] [ CPU TIME: 181598.283407 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* PT2 Energy denominator -295.4207654069420
.. >>>>> [ RES MEM : 2.938862 GB ] [ VIRT MEM : 14.437546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1445.671676 s ] [ CPU TIME: 181651.057317 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.948437 GB ] [ VIRT MEM : 14.448292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1445.690448 s ] [ CPU TIME: 181653.462055 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
* Number of tasks 1445076
* Number of fragmented tasks 9177
* Number of threads for PT2 128
* Memory (Gb) 25.16010331653058
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.504534 0.227E-02 0.697895 0.207E-01 0.010387 0.247E-03 459.6147
4 -295.505638 0.199E-02 0.711657 0.210E-01 0.010463 0.190E-03 561.7863
5 -295.505745 0.150E-02 0.714210 0.162E-01 0.010455 0.140E-03 649.1143
6 -295.505307 0.128E-02 0.708395 0.143E-01 0.010427 0.115E-03 737.4880
7 -295.506517 0.166E-02 0.720719 0.176E-01 0.010552 0.164E-03 792.7488
8 -295.506673 0.144E-02 0.723293 0.154E-01 0.010558 0.142E-03 870.2134
9 -295.506396 0.129E-02 0.720264 0.138E-01 0.010529 0.127E-03 945.6374
10 -295.506297 0.116E-02 0.719399 0.124E-01 0.010518 0.113E-03 964.0595
11 -295.506876 0.120E-02 0.724765 0.125E-01 0.010584 0.122E-03 981.1257
12 -295.506768 0.107E-02 0.724079 0.112E-01 0.010568 0.108E-03 1027.3711
13 -295.506582 0.101E-02 0.721388 0.107E-01 0.010561 0.102E-03 1046.8200
14 -295.507230 0.114E-02 0.727350 0.115E-01 0.010635 0.122E-03 1096.1011
15 -295.506996 0.109E-02 0.725291 0.109E-01 0.010604 0.118E-03 1127.0952
16 -295.507263 0.105E-02 0.728163 0.106E-01 0.010629 0.113E-03 1132.6734
17 -295.507600 0.106E-02 0.731027 0.104E-01 0.010672 0.116E-03 1148.9225
18 -295.507612 0.996E-03 0.731823 0.985E-02 0.010663 0.110E-03 1180.0910
19 -295.507462 0.955E-03 0.730637 0.941E-02 0.010647 0.105E-03 1235.3410
20 -295.507518 0.907E-03 0.731499 0.896E-02 0.010650 0.998E-04 1290.2109
21 -295.507303 0.889E-03 0.729944 0.866E-02 0.010619 0.998E-04 1297.5311
22 -295.507434 0.863E-03 0.731464 0.846E-02 0.010631 0.961E-04 1316.0218
23 -295.507416 0.825E-03 0.731170 0.809E-02 0.010632 0.918E-04 1332.0484
24 -295.507589 0.808E-03 0.732644 0.788E-02 0.010653 0.904E-04 1357.3741
25 -295.507356 0.797E-03 0.730699 0.771E-02 0.010625 0.894E-04 1373.7082
26 -295.507050 0.825E-03 0.727728 0.798E-02 0.010592 0.921E-04 1383.2664
27 -295.507049 0.794E-03 0.727628 0.768E-02 0.010594 0.886E-04 1436.1139
28 -295.507181 0.776E-03 0.729212 0.757E-02 0.010605 0.862E-04 1485.4246
29 -295.507207 0.736E-03 0.729456 0.724E-02 0.010609 0.814E-04 1517.2938
30 -295.507180 0.707E-03 0.729354 0.698E-02 0.010603 0.778E-04 1557.1822
31 -295.507383 0.711E-03 0.731731 0.728E-02 0.010621 0.754E-04 1571.2453
32 -295.507465 0.693E-03 0.732131 0.705E-02 0.010634 0.743E-04 1606.3033
33 -295.507423 0.670E-03 0.731498 0.681E-02 0.010633 0.717E-04 1621.6381
34 -295.507428 0.650E-03 0.731645 0.660E-02 0.010632 0.696E-04 1660.5954
35 -295.507543 0.658E-03 0.732736 0.662E-02 0.010644 0.707E-04 1682.4940
36 -295.507495 0.642E-03 0.732235 0.646E-02 0.010640 0.688E-04 1692.3358
37 -295.507509 0.638E-03 0.732071 0.644E-02 0.010645 0.677E-04 1705.8982
38 -295.507508 0.621E-03 0.731806 0.627E-02 0.010648 0.659E-04 1717.1233
39 -295.507509 0.611E-03 0.732070 0.618E-02 0.010645 0.646E-04 1732.1989
40 -295.507497 0.595E-03 0.731862 0.602E-02 0.010645 0.630E-04 1747.2935
41 -295.507420 0.586E-03 0.731249 0.591E-02 0.010634 0.623E-04 1770.7247
42 -295.507428 0.563E-03 0.731250 0.571E-02 0.010637 0.596E-04 1791.9517
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60 -295.507795 0.458E-03 0.735217 0.466E-02 0.010671 0.484E-04 1988.8318
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156 -295.507518 0.241E-03 0.730977 0.261E-02 0.010661 0.233E-04 2708.1555
157 -295.507510 0.240E-03 0.730938 0.259E-02 0.010660 0.232E-04 2711.1098
158 -295.507518 0.238E-03 0.731043 0.258E-02 0.010660 0.230E-04 2716.1657
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160 -295.507515 0.235E-03 0.730958 0.255E-02 0.010661 0.227E-04 2737.3574
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163 -295.507594 0.236E-03 0.731751 0.254E-02 0.010669 0.228E-04 2754.8291
165 -295.507516 0.234E-03 0.730942 0.254E-02 0.010661 0.226E-04 2765.9816
167 -295.507514 0.232E-03 0.730917 0.251E-02 0.010661 0.223E-04 2770.9326
168 -295.507494 0.231E-03 0.730709 0.250E-02 0.010659 0.223E-04 2777.4257
169 -295.507499 0.230E-03 0.730770 0.249E-02 0.010660 0.221E-04 2788.0285
170 -295.507471 0.230E-03 0.730471 0.249E-02 0.010657 0.222E-04 2800.3465
171 -295.507466 0.229E-03 0.730387 0.248E-02 0.010657 0.220E-04 2808.2920
172 -295.507464 0.228E-03 0.730368 0.246E-02 0.010657 0.219E-04 2821.4741
174 -295.507487 0.226E-03 0.730601 0.245E-02 0.010659 0.218E-04 2833.2051
175 -295.507522 0.228E-03 0.730978 0.247E-02 0.010662 0.219E-04 2840.0246
176 -295.507521 0.226E-03 0.730954 0.245E-02 0.010662 0.218E-04 2848.7054
177 -295.507533 0.223E-03 0.731240 0.242E-02 0.010661 0.215E-04 2853.5357
178 -295.507536 0.222E-03 0.731294 0.241E-02 0.010661 0.214E-04 2857.9841
180 -295.507523 0.223E-03 0.731192 0.241E-02 0.010660 0.214E-04 2859.6959
181 -295.507535 0.222E-03 0.731297 0.240E-02 0.010661 0.213E-04 2874.5175
182 -295.507545 0.221E-03 0.731345 0.239E-02 0.010663 0.213E-04 2882.5122
184 -295.507565 0.221E-03 0.731535 0.239E-02 0.010665 0.213E-04 2886.1578
185 -295.507575 0.220E-03 0.731640 0.238E-02 0.010666 0.212E-04 2889.4736
186 -295.507554 0.220E-03 0.731426 0.238E-02 0.010664 0.212E-04 2894.9211
187 -295.507535 0.219E-03 0.731210 0.237E-02 0.010662 0.212E-04 2897.5968
188 -295.507517 0.219E-03 0.731009 0.237E-02 0.010660 0.211E-04 2906.9966
189 -295.507513 0.218E-03 0.730966 0.236E-02 0.010660 0.210E-04 2910.1545
190 -295.507513 0.218E-03 0.730978 0.236E-02 0.010660 0.211E-04 2917.9255
191 -295.507529 0.218E-03 0.731149 0.235E-02 0.010662 0.210E-04 2925.5051
192 -295.507519 0.217E-03 0.731017 0.235E-02 0.010661 0.209E-04 2929.6188
193 -295.507549 0.218E-03 0.731359 0.236E-02 0.010664 0.210E-04 2935.9830
194 -295.507536 0.217E-03 0.731220 0.235E-02 0.010662 0.209E-04 2946.4961
195 -295.507514 0.217E-03 0.730964 0.235E-02 0.010661 0.209E-04 2949.8914
196 -295.507499 0.217E-03 0.730787 0.235E-02 0.010659 0.208E-04 2952.0644
197 -295.507498 0.216E-03 0.730811 0.234E-02 0.010659 0.207E-04 2959.5339
198 -295.507500 0.215E-03 0.730882 0.232E-02 0.010659 0.206E-04 2967.1529
199 -295.507429 0.211E-03 0.730129 0.228E-02 0.010652 0.203E-04 2968.2503
201 -295.507442 0.209E-03 0.730237 0.226E-02 0.010654 0.202E-04 2975.6734
202 -295.507448 0.208E-03 0.730295 0.225E-02 0.010654 0.201E-04 2978.0638
203 -295.507473 0.209E-03 0.730584 0.226E-02 0.010656 0.201E-04 2986.9780
204 -295.507456 0.208E-03 0.730367 0.226E-02 0.010655 0.201E-04 2988.1825
205 -295.507440 0.208E-03 0.730196 0.225E-02 0.010654 0.200E-04 2989.9380
206 -295.507434 0.207E-03 0.730116 0.225E-02 0.010653 0.199E-04 2992.5345
207 -295.507447 0.206E-03 0.730295 0.224E-02 0.010654 0.198E-04 3002.5027
208 -295.507438 0.206E-03 0.730214 0.223E-02 0.010653 0.198E-04 3005.8352
209 -295.507450 0.205E-03 0.730342 0.223E-02 0.010654 0.197E-04 3008.1173
210 -295.507455 0.202E-03 0.730315 0.219E-02 0.010656 0.194E-04 3012.5235
213 -295.507416 0.201E-03 0.729928 0.218E-02 0.010652 0.194E-04 3021.3382
214 -295.507404 0.200E-03 0.729774 0.217E-02 0.010651 0.193E-04 3024.8180
215 -295.507402 0.199E-03 0.729725 0.216E-02 0.010651 0.192E-04 3031.9499
216 -295.507400 0.198E-03 0.729672 0.215E-02 0.010651 0.191E-04 3039.5552
217 -295.507386 0.198E-03 0.729503 0.215E-02 0.010650 0.191E-04 3043.1972
218 -295.507381 0.197E-03 0.729436 0.214E-02 0.010649 0.190E-04 3055.3127
220 -295.507369 0.196E-03 0.729279 0.213E-02 0.010649 0.188E-04 3058.7914
221 -295.507377 0.195E-03 0.729386 0.212E-02 0.010649 0.188E-04 3070.8827
223 -295.507344 0.190E-03 0.729247 0.208E-02 0.010643 0.181E-04 3072.9019
224 -295.507378 0.193E-03 0.729606 0.210E-02 0.010646 0.183E-04 3081.5064
226 -295.507381 0.191E-03 0.729617 0.209E-02 0.010647 0.182E-04 3088.9913
227 -295.507367 0.191E-03 0.729445 0.209E-02 0.010646 0.181E-04 3095.7331
228 -295.507385 0.191E-03 0.729607 0.208E-02 0.010648 0.182E-04 3103.6864
229 -295.507390 0.190E-03 0.729684 0.207E-02 0.010648 0.181E-04 3112.1898
230 -295.507388 0.189E-03 0.729681 0.207E-02 0.010648 0.180E-04 3115.7698
231 -295.507392 0.188E-03 0.729745 0.206E-02 0.010648 0.180E-04 3125.1745
232 -295.507390 0.188E-03 0.729699 0.205E-02 0.010648 0.179E-04 3131.8684
234 -295.507387 0.186E-03 0.729608 0.204E-02 0.010649 0.176E-04 3142.8515
236 -295.507371 0.186E-03 0.729416 0.204E-02 0.010647 0.176E-04 3144.8470
237 -295.507363 0.185E-03 0.729334 0.203E-02 0.010646 0.176E-04 3149.2508
239 -295.507376 0.184E-03 0.729491 0.202E-02 0.010647 0.174E-04 3151.5762
240 -295.507366 0.184E-03 0.729397 0.201E-02 0.010646 0.174E-04 3153.5730
241 -295.507366 0.183E-03 0.729387 0.200E-02 0.010646 0.173E-04 3158.1955
242 -295.507346 0.183E-03 0.729185 0.201E-02 0.010644 0.174E-04 3163.2210
244 -295.507345 0.182E-03 0.729134 0.199E-02 0.010645 0.172E-04 3172.7071
245 -295.507362 0.182E-03 0.729355 0.199E-02 0.010646 0.172E-04 3177.5557
247 -295.507365 0.183E-03 0.729431 0.202E-02 0.010645 0.173E-04 3182.3362
248 -295.507361 0.182E-03 0.729404 0.200E-02 0.010645 0.172E-04 3192.0435
250 -295.507355 0.181E-03 0.729370 0.199E-02 0.010644 0.171E-04 3197.8202
251 -295.507356 0.180E-03 0.729363 0.198E-02 0.010645 0.170E-04 3204.6755
253 -295.507354 0.179E-03 0.729280 0.197E-02 0.010645 0.169E-04 3210.1871
254 -295.507342 0.179E-03 0.729140 0.196E-02 0.010644 0.168E-04 3218.3021
255 -295.507335 0.178E-03 0.729089 0.196E-02 0.010643 0.168E-04 3219.9759
257 -295.507312 0.178E-03 0.728845 0.195E-02 0.010641 0.168E-04 3228.2730
258 -295.507328 0.178E-03 0.728965 0.195E-02 0.010643 0.168E-04 3237.9283
259 -295.507291 0.177E-03 0.728569 0.193E-02 0.010640 0.168E-04 3242.1622
260 -295.507295 0.176E-03 0.728606 0.193E-02 0.010640 0.168E-04 3249.0819
262 -295.507276 0.175E-03 0.728381 0.192E-02 0.010639 0.167E-04 3250.4057
263 -295.507281 0.175E-03 0.728456 0.191E-02 0.010639 0.166E-04 3258.5895
264 -295.507274 0.174E-03 0.728399 0.191E-02 0.010638 0.166E-04 3267.4277
265 -295.507288 0.174E-03 0.728570 0.191E-02 0.010639 0.165E-04 3271.4444
266 -295.507298 0.174E-03 0.728670 0.190E-02 0.010640 0.165E-04 3276.0117
267 -295.507300 0.173E-03 0.728663 0.189E-02 0.010641 0.165E-04 3285.4061
268 -295.507289 0.173E-03 0.728543 0.189E-02 0.010640 0.164E-04 3287.8021
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
1.064162840272631E-002
-------
.. >>>>> [ RES MEM : 4.247246 GB ] [ VIRT MEM : 15.815735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4741.008092 s ] [ CPU TIME: 601380.543139 s ] <<<<< ..
* Number of generators 1310714
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.247246 GB ] [ VIRT MEM : 15.815735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4741.143472 s ] [ CPU TIME: 601397.872515 s ] <<<<< ..
* Number of selectors 1310714
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9272687750951958
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.42076541
# PT2 -0.08654593 0.00017340
# rPT2 -0.08563464 0.00017157
#
# E+PT2 -295.50731134 0.00017340
# E+rPT2 -295.50640005 0.00017157
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.558393949445214E-003
E = -295.420765406942
Variance = 0.728814097269922 +/- 1.903442912363003E-003
PT norm = 0.103158268707488 +/- 7.971268904660806E-005
PT2 = -8.654593163203905E-002 +/- 1.733980675545394E-004
rPT2 = -8.563463961881423E-002 +/- 1.715722593265698E-004
E+PT2 = -295.507311338574 +/- 1.733980675545394E-004
E+rPT2 = -295.506400046561 +/- 1.715722593265698E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.66085225705
Vee = 312.307046765889
Vecp = 0.000000000000000E+000
T = 295.075365701197
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0944 -295.57088177
-0.1036 -295.57083302
-0.1140 -295.57028455
-0.1267 -295.56952498
-0.1442 -295.56696447
-0.1689 -295.56295725
-0.2036 -295.55819667
=========== ===================
* Number of unique alpha determinants 206122
* Number of unique beta determinants 206119
.. >>>>> [ RES MEM : 3.349266 GB ] [ VIRT MEM : 15.298187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4765.637329 s ] [ CPU TIME: 604469.061283 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) 4.753939341753721
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4207654069 0.003558 0.192E-02
1 -295.4353456575 0.003536 0.241E-03
2 -295.4357236409 0.003685 0.211E-04
3 -295.4357949925 0.003764 0.302E-05
4 -295.4358131972 0.003788 0.783E-06
5 -295.4358184603 0.003792 0.226E-06
6 -295.4358198357 0.003796 0.538E-07
7 -295.4358201719 0.003797 0.126E-07
8 -295.4358202460 0.003797 0.328E-08
9 -295.4358202646 0.003797 0.873E-09
10 -295.4358202695 0.003797 0.224E-09
11 -295.4358202709 0.003798 0.548E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.184032 GB ] [ VIRT MEM : 18.802071 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.109818 s ] [ CPU TIME: 637329.559979 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.332424 GB ] [ VIRT MEM : 15.278618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5026.418209 s ] [ CPU TIME: 637347.532788 s ] <<<<< ..
* Energy of state 1 -295.4358202708529
* S^2 of state 1 0.3797664250394357E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.110878 GB ] [ VIRT MEM : 15.052994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5044.524023 s ] [ CPU TIME: 637575.441762 s ] <<<<< ..
* Number of generators 2621431
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.227322 GB ] [ VIRT MEM : 15.171173 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5045.392795 s ] [ CPU TIME: 637675.515248 s ] <<<<< ..
* Number of selectors 2621431
* pt2_n_tasks_max 263
* PT2 Energy denominator -295.4358202708529
.. >>>>> [ RES MEM : 3.640865 GB ] [ VIRT MEM : 15.614555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5046.209441 s ] [ CPU TIME: 637780.046509 s ] <<<<< ..
* Number of generators 2621431
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.660503 GB ] [ VIRT MEM : 15.636044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5046.250956 s ] [ CPU TIME: 637785.360254 s ] <<<<< ..
* Number of selectors 2621431
* pt2_n_tasks_max 263
* Number of tasks 2852294
* Number of fragmented tasks 9644
* Number of threads for PT2 128
* Memory (Gb) 45.13610115412623
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.510254 0.167E-02 0.630294 0.175E-01 0.009074 0.167E-03 1426.5291
4 -295.511539 0.183E-02 0.647242 0.221E-01 0.009166 0.156E-03 1742.1411
5 -295.511725 0.136E-02 0.647705 0.164E-01 0.009205 0.121E-03 2014.2263
6 -295.512736 0.153E-02 0.659509 0.180E-01 0.009294 0.138E-03 2296.6839
7 -295.513431 0.146E-02 0.667148 0.170E-01 0.009359 0.132E-03 2494.5901
8 -295.514227 0.150E-02 0.676393 0.175E-01 0.009426 0.133E-03 2728.1017
9 -295.514707 0.140E-02 0.681442 0.160E-01 0.009468 0.123E-03 2947.8580
10 -295.515167 0.133E-02 0.686663 0.151E-01 0.009510 0.119E-03 2984.5651
11 -295.514995 0.121E-02 0.684095 0.139E-01 0.009502 0.108E-03 3033.3833
12 -295.514470 0.123E-02 0.678905 0.136E-01 0.009446 0.116E-03 3166.7412
13 -295.514839 0.118E-02 0.681982 0.128E-01 0.009489 0.115E-03 3215.0319
14 -295.514796 0.108E-02 0.681819 0.117E-01 0.009480 0.106E-03 3349.1114
15 -295.514626 0.103E-02 0.678887 0.114E-01 0.009477 0.986E-04 3459.7237
16 -295.514626 0.960E-03 0.678929 0.106E-01 0.009474 0.916E-04 3479.9740
17 -295.514566 0.903E-03 0.678533 0.998E-02 0.009464 0.866E-04 3512.1819
18 -295.514252 0.908E-03 0.675273 0.997E-02 0.009433 0.873E-04 3600.0987
19 -295.514296 0.861E-03 0.675718 0.946E-02 0.009435 0.828E-04 3780.2901
20 -295.514266 0.817E-03 0.675362 0.897E-02 0.009434 0.785E-04 3949.4451
21 -295.514032 0.802E-03 0.672992 0.871E-02 0.009411 0.786E-04 3974.7243
22 -295.514022 0.765E-03 0.672924 0.830E-02 0.009410 0.749E-04 4026.1898
23 -295.513927 0.737E-03 0.672126 0.797E-02 0.009399 0.724E-04 4067.7223
24 -295.514257 0.772E-03 0.675539 0.821E-02 0.009432 0.778E-04 4128.2318
25 -295.514234 0.741E-03 0.675089 0.788E-02 0.009431 0.746E-04 4174.9053
26 -295.514103 0.724E-03 0.673754 0.769E-02 0.009417 0.729E-04 4207.3294
27 -295.513888 0.731E-03 0.671241 0.784E-02 0.009398 0.728E-04 4366.9192
28 -295.513992 0.712E-03 0.672524 0.767E-02 0.009407 0.706E-04 4486.0457
29 -295.513948 0.703E-03 0.672000 0.753E-02 0.009403 0.700E-04 4581.9121
30 -295.513703 0.722E-03 0.669366 0.774E-02 0.009380 0.716E-04 4687.4998
31 -295.513825 0.726E-03 0.670661 0.776E-02 0.009392 0.721E-04 4724.5095
32 -295.513799 0.689E-03 0.670655 0.733E-02 0.009387 0.690E-04 4828.0492
33 -295.513858 0.670E-03 0.671243 0.713E-02 0.009392 0.671E-04 4868.5812
34 -295.513866 0.643E-03 0.671717 0.694E-02 0.009388 0.634E-04 4979.1075
35 -295.513694 0.648E-03 0.670113 0.693E-02 0.009368 0.648E-04 5024.6514
36 -295.513585 0.641E-03 0.668688 0.693E-02 0.009361 0.629E-04 5076.5885
37 -295.513557 0.624E-03 0.668466 0.674E-02 0.009358 0.612E-04 5109.2348
38 -295.513630 0.618E-03 0.669032 0.664E-02 0.009367 0.609E-04 5134.7267
39 -295.513620 0.602E-03 0.668928 0.647E-02 0.009366 0.593E-04 5181.5168
40 -295.513699 0.592E-03 0.670015 0.640E-02 0.009370 0.580E-04 5221.8734
41 -295.513694 0.577E-03 0.669552 0.627E-02 0.009375 0.559E-04 5291.4689
42 -295.513762 0.567E-03 0.670079 0.614E-02 0.009384 0.553E-04 5353.3187
43 -295.513719 0.555E-03 0.669574 0.602E-02 0.009380 0.541E-04 5416.3628
44 -295.513762 0.550E-03 0.670028 0.593E-02 0.009385 0.537E-04 5440.3148
45 -295.513700 0.541E-03 0.669111 0.587E-02 0.009382 0.526E-04 5483.9320
46 -295.513653 0.531E-03 0.668579 0.576E-02 0.009378 0.516E-04 5508.2224
47 -295.513705 0.518E-03 0.669012 0.563E-02 0.009385 0.506E-04 5571.6725
48 -295.513706 0.507E-03 0.668974 0.551E-02 0.009385 0.495E-04 5592.5129
49 -295.513724 0.497E-03 0.669006 0.537E-02 0.009388 0.489E-04 5623.3681
50 -295.513604 0.502E-03 0.667860 0.539E-02 0.009375 0.496E-04 5663.0189
51 -295.513541 0.496E-03 0.666996 0.535E-02 0.009372 0.488E-04 5694.6685
52 -295.513548 0.487E-03 0.667052 0.522E-02 0.009372 0.485E-04 5719.0356
53 -295.513633 0.485E-03 0.668035 0.521E-02 0.009379 0.480E-04 5731.7762
54 -295.513600 0.477E-03 0.667819 0.512E-02 0.009375 0.473E-04 5764.1674
55 -295.513556 0.467E-03 0.667569 0.502E-02 0.009367 0.465E-04 5793.8043
56 -295.513510 0.461E-03 0.667024 0.496E-02 0.009363 0.459E-04 5806.7019
58 -295.513509 0.450E-03 0.666887 0.482E-02 0.009365 0.449E-04 5849.2896
60 -295.513464 0.438E-03 0.666268 0.470E-02 0.009363 0.436E-04 5879.5456
61 -295.513498 0.428E-03 0.666746 0.462E-02 0.009363 0.423E-04 5896.7951
62 -295.513539 0.423E-03 0.667236 0.457E-02 0.009367 0.417E-04 5921.9152
63 -295.513511 0.417E-03 0.666815 0.452E-02 0.009365 0.411E-04 5957.2525
64 -295.513467 0.413E-03 0.666368 0.447E-02 0.009361 0.407E-04 5963.5641
65 -295.513480 0.407E-03 0.666656 0.441E-02 0.009360 0.400E-04 5982.6697
67 -295.513521 0.396E-03 0.667390 0.430E-02 0.009361 0.392E-04 5995.9445
68 -295.513571 0.393E-03 0.667874 0.426E-02 0.009366 0.390E-04 6018.4503
69 -295.513585 0.388E-03 0.667938 0.420E-02 0.009369 0.385E-04 6051.3810
70 -295.513630 0.385E-03 0.668542 0.418E-02 0.009372 0.381E-04 6058.3223
71 -295.513549 0.388E-03 0.667478 0.426E-02 0.009367 0.379E-04 6091.7488
72 -295.513513 0.384E-03 0.667134 0.421E-02 0.009363 0.375E-04 6100.5663
73 -295.513521 0.379E-03 0.667182 0.415E-02 0.009365 0.370E-04 6113.3641
74 -295.513501 0.374E-03 0.666954 0.410E-02 0.009363 0.366E-04 6148.1302
75 -295.513528 0.370E-03 0.667263 0.406E-02 0.009365 0.362E-04 6165.2080
76 -295.513594 0.380E-03 0.668254 0.421E-02 0.009368 0.368E-04 6178.7997
77 -295.513712 0.394E-03 0.669522 0.434E-02 0.009380 0.380E-04 6217.7768
78 -295.513726 0.389E-03 0.669681 0.429E-02 0.009381 0.375E-04 6246.1612
79 -295.513697 0.385E-03 0.669305 0.425E-02 0.009378 0.371E-04 6255.8069
80 -295.513696 0.380E-03 0.669400 0.420E-02 0.009377 0.366E-04 6289.6709
81 -295.513722 0.376E-03 0.669708 0.416E-02 0.009379 0.362E-04 6299.2808
82 -295.513698 0.372E-03 0.669318 0.413E-02 0.009379 0.358E-04 6327.2688
83 -295.513631 0.379E-03 0.668578 0.418E-02 0.009373 0.365E-04 6331.7579
84 -295.513557 0.382E-03 0.667801 0.420E-02 0.009365 0.369E-04 6361.5272
85 -295.513617 0.382E-03 0.668540 0.421E-02 0.009370 0.368E-04 6388.0565
86 -295.513713 0.390E-03 0.669541 0.428E-02 0.009379 0.376E-04 6414.2098
87 -295.513740 0.386E-03 0.669843 0.425E-02 0.009382 0.372E-04 6452.6757
89 -295.513787 0.385E-03 0.670485 0.421E-02 0.009385 0.375E-04 6475.3273
91 -295.513765 0.380E-03 0.670201 0.415E-02 0.009383 0.368E-04 6511.4364
92 -295.513754 0.376E-03 0.670073 0.411E-02 0.009382 0.364E-04 6532.2709
93 -295.513711 0.374E-03 0.669607 0.409E-02 0.009378 0.363E-04 6559.4315
94 -295.513687 0.372E-03 0.669284 0.407E-02 0.009377 0.359E-04 6564.6183
95 -295.513727 0.370E-03 0.669641 0.404E-02 0.009381 0.359E-04 6574.7514
96 -295.513734 0.366E-03 0.669797 0.400E-02 0.009382 0.355E-04 6603.0374
97 -295.513817 0.372E-03 0.670687 0.406E-02 0.009389 0.360E-04 6626.7548
98 -295.513871 0.372E-03 0.671204 0.405E-02 0.009395 0.361E-04 6638.2382
99 -295.513853 0.368E-03 0.670976 0.401E-02 0.009394 0.358E-04 6639.3665
100 -295.513824 0.366E-03 0.670722 0.398E-02 0.009390 0.356E-04 6662.4119
101 -295.513856 0.364E-03 0.671148 0.397E-02 0.009393 0.353E-04 6668.9084
102 -295.513808 0.360E-03 0.670444 0.393E-02 0.009391 0.348E-04 6670.0646
103 -295.513840 0.358E-03 0.670757 0.390E-02 0.009394 0.346E-04 6704.0596
104 -295.513803 0.356E-03 0.670374 0.389E-02 0.009391 0.345E-04 6740.6080
105 -295.513803 0.353E-03 0.670300 0.385E-02 0.009391 0.341E-04 6770.9379
106 -295.513770 0.351E-03 0.669926 0.383E-02 0.009388 0.340E-04 6772.4927
107 -295.513787 0.348E-03 0.670072 0.380E-02 0.009390 0.337E-04 6783.4834
108 -295.513857 0.359E-03 0.670675 0.389E-02 0.009398 0.349E-04 6785.3987
109 -295.513911 0.360E-03 0.671310 0.391E-02 0.009403 0.349E-04 6800.2978
110 -295.513907 0.357E-03 0.671207 0.387E-02 0.009403 0.346E-04 6820.3742
111 -295.513922 0.354E-03 0.671405 0.384E-02 0.009404 0.343E-04 6849.1286
112 -295.513965 0.353E-03 0.671809 0.383E-02 0.009409 0.343E-04 6853.2802
113 -295.513942 0.351E-03 0.671542 0.380E-02 0.009407 0.340E-04 6882.5039
114 -295.513901 0.350E-03 0.671088 0.380E-02 0.009403 0.340E-04 6912.9587
115 -295.513854 0.350E-03 0.670562 0.380E-02 0.009399 0.339E-04 6927.0127
116 -295.513813 0.350E-03 0.670183 0.379E-02 0.009394 0.340E-04 6929.3718
117 -295.513758 0.351E-03 0.669629 0.380E-02 0.009389 0.341E-04 6932.8341
118 -295.513734 0.349E-03 0.669357 0.377E-02 0.009387 0.339E-04 6955.2400
120 -295.513664 0.350E-03 0.668516 0.377E-02 0.009381 0.342E-04 6987.2579
121 -295.513664 0.347E-03 0.668538 0.374E-02 0.009381 0.339E-04 6992.9504
122 -295.513621 0.347E-03 0.668135 0.373E-02 0.009376 0.340E-04 7015.0029
123 -295.513625 0.344E-03 0.668288 0.371E-02 0.009375 0.337E-04 7046.7909
124 -295.513669 0.344E-03 0.668857 0.372E-02 0.009378 0.336E-04 7086.7398
125 -295.513689 0.342E-03 0.669019 0.369E-02 0.009381 0.334E-04 7113.1267
126 -295.513675 0.340E-03 0.668791 0.367E-02 0.009380 0.331E-04 7145.2231
127 -295.513686 0.337E-03 0.668843 0.364E-02 0.009382 0.329E-04 7150.9791
128 -295.513637 0.338E-03 0.668323 0.365E-02 0.009377 0.330E-04 7180.1754
129 -295.513649 0.336E-03 0.668457 0.362E-02 0.009378 0.327E-04 7190.2311
131 -295.513665 0.333E-03 0.668852 0.360E-02 0.009377 0.324E-04 7218.2668
132 -295.513637 0.332E-03 0.668508 0.359E-02 0.009374 0.322E-04 7225.8878
133 -295.513641 0.329E-03 0.668535 0.356E-02 0.009375 0.320E-04 7230.7623
134 -295.513660 0.327E-03 0.668769 0.354E-02 0.009376 0.318E-04 7250.6233
135 -295.513628 0.327E-03 0.668384 0.354E-02 0.009374 0.316E-04 7271.4200
136 -295.513673 0.327E-03 0.668851 0.354E-02 0.009378 0.317E-04 7293.9357
137 -295.513669 0.325E-03 0.668837 0.352E-02 0.009378 0.315E-04 7323.2018
138 -295.513636 0.320E-03 0.668491 0.349E-02 0.009374 0.307E-04 7350.9317
139 -295.513607 0.319E-03 0.668121 0.348E-02 0.009372 0.306E-04 7354.1985
140 -295.513600 0.317E-03 0.667995 0.346E-02 0.009372 0.304E-04 7357.1752
141 -295.513579 0.316E-03 0.667814 0.344E-02 0.009370 0.303E-04 7371.7644
142 -295.513594 0.314E-03 0.667938 0.342E-02 0.009371 0.301E-04 7394.3097
143 -295.513556 0.314E-03 0.667539 0.341E-02 0.009368 0.301E-04 7424.8826
144 -295.513528 0.313E-03 0.667246 0.340E-02 0.009365 0.300E-04 7445.4378
145 -295.513496 0.312E-03 0.666909 0.340E-02 0.009362 0.300E-04 7450.9932
146 -295.513593 0.313E-03 0.667919 0.340E-02 0.009371 0.302E-04 7466.8318
147 -295.513584 0.311E-03 0.667842 0.337E-02 0.009370 0.300E-04 7501.3548
148 -295.513596 0.309E-03 0.668009 0.335E-02 0.009371 0.298E-04 7510.6096
149 -295.513582 0.307E-03 0.667827 0.334E-02 0.009370 0.296E-04 7535.3883
150 -295.513597 0.306E-03 0.667930 0.332E-02 0.009372 0.295E-04 7541.3910
151 -295.513592 0.304E-03 0.667898 0.329E-02 0.009371 0.293E-04 7559.5951
152 -295.513647 0.307E-03 0.668457 0.332E-02 0.009377 0.296E-04 7595.1001
153 -295.513600 0.308E-03 0.667969 0.333E-02 0.009372 0.298E-04 7623.4566
154 -295.513554 0.310E-03 0.667410 0.336E-02 0.009368 0.298E-04 7648.4142
155 -295.513534 0.306E-03 0.667029 0.333E-02 0.009369 0.294E-04 7675.6917
156 -295.513565 0.306E-03 0.667379 0.332E-02 0.009372 0.293E-04 7693.5372
157 -295.513574 0.304E-03 0.667469 0.330E-02 0.009373 0.292E-04 7715.5840
158 -295.513572 0.302E-03 0.667399 0.328E-02 0.009373 0.290E-04 7722.5234
159 -295.513597 0.301E-03 0.667636 0.327E-02 0.009376 0.289E-04 7743.4748
160 -295.513591 0.299E-03 0.667604 0.325E-02 0.009375 0.288E-04 7767.5001
161 -295.513593 0.298E-03 0.667613 0.323E-02 0.009375 0.286E-04 7771.8979
162 -295.513593 0.296E-03 0.667622 0.321E-02 0.009375 0.284E-04 7783.5706
163 -295.513567 0.295E-03 0.667321 0.320E-02 0.009373 0.284E-04 7814.2408
164 -295.513559 0.293E-03 0.667207 0.319E-02 0.009372 0.282E-04 7815.9207
165 -295.513449 0.292E-03 0.666204 0.318E-02 0.009360 0.280E-04 7847.7149
166 -295.513491 0.293E-03 0.666648 0.319E-02 0.009364 0.281E-04 7850.1127
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400 -295.513426 0.173E-03 0.666298 0.189E-02 0.009355 0.164E-04 10365.0099
401 -295.513429 0.172E-03 0.666332 0.189E-02 0.009355 0.163E-04 10369.0350
402 -295.513426 0.172E-03 0.666309 0.188E-02 0.009354 0.163E-04 10379.5862
403 -295.513438 0.172E-03 0.666447 0.189E-02 0.009356 0.163E-04 10396.8380
404 -295.513426 0.172E-03 0.666311 0.189E-02 0.009354 0.163E-04 10409.3222
405 -295.513431 0.171E-03 0.666386 0.188E-02 0.009355 0.162E-04 10413.5339
406 -295.513442 0.171E-03 0.666492 0.188E-02 0.009356 0.162E-04 10430.8048
407 -295.513444 0.171E-03 0.666543 0.188E-02 0.009356 0.162E-04 10436.6050
409 -295.513453 0.170E-03 0.666639 0.187E-02 0.009357 0.161E-04 10442.2901
410 -295.513446 0.170E-03 0.666560 0.187E-02 0.009356 0.161E-04 10452.3778
411 -295.513444 0.170E-03 0.666529 0.186E-02 0.009356 0.161E-04 10464.6854
412 -295.513451 0.169E-03 0.666622 0.186E-02 0.009357 0.160E-04 10468.0933
413 -295.513449 0.169E-03 0.666588 0.186E-02 0.009356 0.160E-04 10476.6722
414 -295.513462 0.169E-03 0.666717 0.186E-02 0.009358 0.160E-04 10480.3150
415 -295.513470 0.169E-03 0.666797 0.185E-02 0.009359 0.160E-04 10490.2002
418 -295.513482 0.166E-03 0.666909 0.183E-02 0.009360 0.157E-04 10509.2874
420 -295.513481 0.166E-03 0.666889 0.182E-02 0.009360 0.157E-04 10512.6995
421 -295.513476 0.165E-03 0.666821 0.182E-02 0.009359 0.156E-04 10529.2036
422 -295.513473 0.165E-03 0.666785 0.181E-02 0.009359 0.156E-04 10541.7597
423 -295.513459 0.165E-03 0.666633 0.182E-02 0.009358 0.156E-04 10547.6100
424 -295.513446 0.165E-03 0.666493 0.182E-02 0.009357 0.156E-04 10554.6011
426 -295.513434 0.165E-03 0.666353 0.181E-02 0.009355 0.156E-04 10560.0449
427 -295.513441 0.164E-03 0.666432 0.181E-02 0.009356 0.156E-04 10567.9425
429 -295.513427 0.164E-03 0.666283 0.181E-02 0.009355 0.156E-04 10572.6893
430 -295.513424 0.164E-03 0.666245 0.180E-02 0.009355 0.155E-04 10586.1539
431 -295.513431 0.164E-03 0.666302 0.180E-02 0.009355 0.155E-04 10588.8376
432 -295.513443 0.164E-03 0.666433 0.180E-02 0.009356 0.155E-04 10601.9728
433 -295.513432 0.164E-03 0.666327 0.180E-02 0.009355 0.155E-04 10610.2034
434 -295.513426 0.164E-03 0.666249 0.180E-02 0.009355 0.155E-04 10612.6560
435 -295.513421 0.163E-03 0.666191 0.179E-02 0.009354 0.155E-04 10615.2969
436 -295.513426 0.163E-03 0.666294 0.179E-02 0.009354 0.154E-04 10626.4818
438 -295.513438 0.163E-03 0.666396 0.179E-02 0.009356 0.155E-04 10630.6432
439 -295.513458 0.164E-03 0.666601 0.180E-02 0.009358 0.155E-04 10638.8833
440 -295.513457 0.164E-03 0.666592 0.180E-02 0.009358 0.155E-04 10646.2637
441 -295.513470 0.164E-03 0.666750 0.180E-02 0.009359 0.155E-04 10652.5412
442 -295.513463 0.164E-03 0.666676 0.180E-02 0.009358 0.155E-04 10667.0558
443 -295.513466 0.163E-03 0.666707 0.179E-02 0.009358 0.154E-04 10668.9342
444 -295.513454 0.163E-03 0.666578 0.179E-02 0.009357 0.155E-04 10671.3403
445 -295.513462 0.163E-03 0.666661 0.179E-02 0.009358 0.154E-04 10677.6977
446 -295.513464 0.163E-03 0.666733 0.179E-02 0.009358 0.154E-04 10686.0663
448 -295.513481 0.162E-03 0.666912 0.178E-02 0.009359 0.154E-04 10690.4750
449 -295.513509 0.164E-03 0.667205 0.180E-02 0.009362 0.155E-04 10692.5048
450 -295.513502 0.164E-03 0.667140 0.180E-02 0.009361 0.155E-04 10696.7744
451 -295.513507 0.164E-03 0.667180 0.180E-02 0.009362 0.155E-04 10703.2634
452 -295.513497 0.164E-03 0.667067 0.180E-02 0.009361 0.155E-04 10711.3113
453 -295.513513 0.164E-03 0.667236 0.180E-02 0.009362 0.155E-04 10716.5653
454 -295.513501 0.164E-03 0.667104 0.180E-02 0.009361 0.155E-04 10730.0571
455 -295.513506 0.164E-03 0.667164 0.180E-02 0.009362 0.155E-04 10745.6320
456 -295.513499 0.164E-03 0.667093 0.180E-02 0.009361 0.155E-04 10749.2923
457 -295.513487 0.164E-03 0.666951 0.180E-02 0.009360 0.155E-04 10758.0268
461 -295.513482 0.163E-03 0.666894 0.179E-02 0.009359 0.154E-04 10761.5936
462 -295.513485 0.163E-03 0.666927 0.179E-02 0.009360 0.154E-04 10771.7700
463 -295.513482 0.162E-03 0.666894 0.178E-02 0.009359 0.154E-04 10775.0115
464 -295.513489 0.162E-03 0.666962 0.178E-02 0.009360 0.153E-04 10777.1671
466 -295.513492 0.162E-03 0.666997 0.178E-02 0.009360 0.153E-04 10786.5447
467 -295.513500 0.162E-03 0.667100 0.177E-02 0.009361 0.153E-04 10795.7186
470 -295.513495 0.161E-03 0.667034 0.177E-02 0.009361 0.152E-04 10799.8450
472 -295.513483 0.160E-03 0.666898 0.176E-02 0.009360 0.152E-04 10802.7873
473 -295.513499 0.161E-03 0.667079 0.176E-02 0.009361 0.152E-04 10816.9187
474 -295.513488 0.161E-03 0.666962 0.176E-02 0.009360 0.152E-04 10826.9005
475 -295.513489 0.160E-03 0.666962 0.176E-02 0.009360 0.152E-04 10830.7957
476 -295.513479 0.160E-03 0.666848 0.176E-02 0.009359 0.152E-04 10833.2744
477 -295.513493 0.161E-03 0.667010 0.176E-02 0.009360 0.152E-04 10840.0191
479 -295.513503 0.161E-03 0.667086 0.176E-02 0.009362 0.152E-04 10848.0865
480 -295.513506 0.160E-03 0.667116 0.176E-02 0.009362 0.152E-04 10853.4473
481 -295.513504 0.160E-03 0.667075 0.175E-02 0.009362 0.152E-04 10866.8101
482 -295.513505 0.160E-03 0.667102 0.175E-02 0.009362 0.151E-04 10871.4535
483 -295.513497 0.160E-03 0.667028 0.175E-02 0.009361 0.151E-04 10887.9527
485 -295.513505 0.160E-03 0.667114 0.175E-02 0.009362 0.151E-04 10899.2281
487 -295.513510 0.159E-03 0.667164 0.174E-02 0.009362 0.151E-04 10907.3699
488 -295.513511 0.159E-03 0.667165 0.174E-02 0.009362 0.151E-04 10914.0610
489 -295.513527 0.159E-03 0.667330 0.174E-02 0.009364 0.151E-04 10928.0820
490 -295.513522 0.159E-03 0.667277 0.174E-02 0.009363 0.151E-04 10939.7302
491 -295.513524 0.159E-03 0.667293 0.174E-02 0.009364 0.151E-04 10947.2231
492 -295.513532 0.159E-03 0.667386 0.174E-02 0.009364 0.150E-04 10950.7265
493 -295.513526 0.158E-03 0.667312 0.173E-02 0.009364 0.150E-04 10960.6119
494 -295.513524 0.158E-03 0.667288 0.173E-02 0.009364 0.150E-04 10964.4688
495 -295.513527 0.158E-03 0.667340 0.173E-02 0.009364 0.150E-04 10974.6231
496 -295.513540 0.158E-03 0.667482 0.173E-02 0.009365 0.150E-04 10982.5232
497 -295.513546 0.158E-03 0.667572 0.173E-02 0.009365 0.150E-04 10995.5846
498 -295.513542 0.158E-03 0.667528 0.173E-02 0.009365 0.149E-04 10999.6978
500 -295.513538 0.157E-03 0.667467 0.172E-02 0.009365 0.149E-04 11000.8928
501 -295.513542 0.156E-03 0.667510 0.172E-02 0.009365 0.148E-04 11003.6668
502 -295.513538 0.156E-03 0.667466 0.171E-02 0.009365 0.147E-04 11007.1444
503 -295.513530 0.156E-03 0.667375 0.171E-02 0.009364 0.147E-04 11016.2277
505 -295.513526 0.155E-03 0.667348 0.171E-02 0.009364 0.147E-04 11023.6849
508 -295.513527 0.155E-03 0.667346 0.170E-02 0.009364 0.146E-04 11028.5642
509 -295.513531 0.155E-03 0.667425 0.170E-02 0.009364 0.146E-04 11033.2632
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
9.363390623694675E-003
-------
.. >>>>> [ RES MEM : 4.371132 GB ] [ VIRT MEM : 16.135658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16092.428582 s ] [ CPU TIME: 2047649.124077 s ] <<<<< ..
* Number of generators 2621431
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.410160 GB ] [ VIRT MEM : 16.178635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16092.489607 s ] [ CPU TIME: 2047656.936312 s ] <<<<< ..
* Number of selectors 2621431
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9349689364108213
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.43582027
# PT2 -0.07770575 0.00015439
# rPT2 -0.07698491 0.00015296
#
# E+PT2 -295.51352602 0.00015439
# E+rPT2 -295.51280518 0.00015296
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.797664250394357E-003
E = -295.435820270853
Variance = 0.667374115135967 +/- 1.694427251501518E-003
PT norm = 9.676461452253440E-002 +/- 7.543287834664426E-005
PT2 = -7.770574717433569E-002 +/- 1.543931322822136E-004
rPT2 = -7.698490741408860E-002 +/- 1.529608996288370E-004
E+PT2 = -295.513526018027 +/- 1.543931322822136E-004
E+rPT2 = -295.512805178267 +/- 1.529608996288370E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.68464064162
Vee = 312.283121293307
Vecp = 0.000000000000000E+000
T = 295.108024694437
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0856 -295.56981255
-0.0944 -295.57031588
-0.1036 -295.57050096
-0.1140 -295.57025552
-0.1267 -295.56973046
-0.1442 -295.56773716
-0.1689 -295.56429978
=========== ===================
* Number of unique alpha determinants 341868
* Number of unique beta determinants 341872
.. >>>>> [ RES MEM : 4.266636 GB ] [ VIRT MEM : 16.829041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16174.767246 s ] [ CPU TIME: 2057789.909128 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) 9.138357136398554
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4358202709 0.003798 0.183E-02
1 -295.4501754898 0.003677 0.234E-03
2 -295.4505496565 0.003824 0.201E-04
3 -295.4506173252 0.003898 0.298E-05
4 -295.4506357055 0.003918 0.863E-06
5 -295.4506417544 0.003918 0.270E-06
6 -295.4506435031 0.003920 0.692E-07
7 -295.4506439532 0.003921 0.164E-07
8 -295.4506440532 0.003922 0.407E-08
9 -295.4506440770 0.003922 0.105E-08
10 -295.4506440832 0.003923 0.294E-09
11 -295.4506440850 0.003923 0.820E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.258881 GB ] [ VIRT MEM : 24.178669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17040.812816 s ] [ CPU TIME: 2165490.862406 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.555710 GB ] [ VIRT MEM : 17.131779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17041.414244 s ] [ CPU TIME: 2165505.955479 s ] <<<<< ..
* Energy of state 1 -295.4506440849508
* S^2 of state 1 0.3923121910200370E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.110916 GB ] [ VIRT MEM : 16.659081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17074.415480 s ] [ CPU TIME: 2165816.464915 s ] <<<<< ..
* Number of generators 5242869
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.081387 GB ] [ VIRT MEM : 16.221104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17076.000862 s ] [ CPU TIME: 2165959.311427 s ] <<<<< ..
* Number of selectors 5242869
* pt2_n_tasks_max 525
* PT2 Energy denominator -295.4506440849508
.. >>>>> [ RES MEM : 4.864487 GB ] [ VIRT MEM : 17.060791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17077.876561 s ] [ CPU TIME: 2166188.525857 s ] <<<<< ..
* Number of generators 5242869
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.903366 GB ] [ VIRT MEM : 17.103764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17077.953344 s ] [ CPU TIME: 2166192.391819 s ] <<<<< ..
* Number of selectors 5242869
* pt2_n_tasks_max 525
* Number of tasks 5627729
* Number of fragmented tasks 10111
* Number of threads for PT2 128
* Memory (Gb) 45.43931614469737
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.517710 0.161E-02 0.584512 0.171E-01 0.007980 0.143E-03 4549.7990
4 -295.517498 0.109E-02 0.579778 0.127E-01 0.007985 0.910E-04 5586.5603
5 -295.517221 0.878E-03 0.575765 0.105E-01 0.007963 0.741E-04 6496.1223
6 -295.517137 0.697E-03 0.576230 0.836E-02 0.007935 0.630E-04 7436.5755
7 -295.516807 0.678E-03 0.574660 0.719E-02 0.007879 0.784E-04 8057.5160
8 -295.516453 0.673E-03 0.570079 0.777E-02 0.007857 0.703E-04 8790.4114
9 -295.515879 0.830E-03 0.563637 0.949E-02 0.007805 0.813E-04 9491.3711
10 -295.516637 0.107E-02 0.571892 0.119E-01 0.007875 0.102E-03 9598.3232
11 -295.517236 0.115E-02 0.579358 0.132E-01 0.007918 0.102E-03 9722.7344
12 -295.517585 0.112E-02 0.582867 0.127E-01 0.007952 0.102E-03 9988.5437
13 -295.517654 0.103E-02 0.582617 0.117E-01 0.007969 0.954E-04 10121.4480
14 -295.518036 0.104E-02 0.587685 0.120E-01 0.007993 0.928E-04 10639.3765
15 -295.517809 0.994E-03 0.585189 0.115E-01 0.007971 0.891E-04 10958.4360
16 -295.517407 0.101E-02 0.580679 0.116E-01 0.007936 0.902E-04 11044.4092
17 -295.517710 0.996E-03 0.584806 0.117E-01 0.007956 0.871E-04 11156.5500
18 -295.517717 0.944E-03 0.584592 0.110E-01 0.007960 0.827E-04 11394.8260
19 -295.517900 0.911E-03 0.586832 0.107E-01 0.007975 0.795E-04 11873.0624
20 -295.517868 0.864E-03 0.586047 0.102E-01 0.007978 0.754E-04 12355.4512
21 -295.518203 0.884E-03 0.589385 0.102E-01 0.008013 0.790E-04 12417.6033
22 -295.518371 0.860E-03 0.591152 0.988E-02 0.008030 0.771E-04 12557.6722
23 -295.518358 0.821E-03 0.590657 0.945E-02 0.008031 0.737E-04 12672.2036
24 -295.518629 0.823E-03 0.594233 0.960E-02 0.008049 0.725E-04 12849.1143
25 -295.518623 0.789E-03 0.594137 0.920E-02 0.008050 0.695E-04 12978.7258
26 -295.518450 0.778E-03 0.592422 0.901E-02 0.008032 0.692E-04 13070.2585
27 -295.518378 0.764E-03 0.591379 0.881E-02 0.008028 0.683E-04 13532.3697
28 -295.518299 0.740E-03 0.590499 0.853E-02 0.008020 0.662E-04 13879.8573
29 -295.518332 0.711E-03 0.591007 0.821E-02 0.008021 0.636E-04 14230.7952
30 -295.518484 0.704E-03 0.592712 0.811E-02 0.008035 0.629E-04 14507.1495
31 -295.518366 0.691E-03 0.591658 0.792E-02 0.008022 0.622E-04 14615.7562
32 -295.518290 0.673E-03 0.591139 0.768E-02 0.008011 0.612E-04 14887.6709
33 -295.518489 0.678E-03 0.593074 0.769E-02 0.008032 0.621E-04 15008.1624
34 -295.518620 0.671E-03 0.594363 0.758E-02 0.008047 0.619E-04 15350.4061
35 -295.518569 0.653E-03 0.593949 0.737E-02 0.008039 0.605E-04 15468.0404
36 -295.518582 0.635E-03 0.593867 0.716E-02 0.008042 0.589E-04 15611.6471
37 -295.518678 0.625E-03 0.594663 0.701E-02 0.008053 0.584E-04 15716.8125
38 -295.518665 0.615E-03 0.594959 0.689E-02 0.008048 0.573E-04 15802.7025
39 -295.518611 0.601E-03 0.594425 0.674E-02 0.008041 0.561E-04 15909.1139
40 -295.518800 0.614E-03 0.596397 0.687E-02 0.008060 0.572E-04 16029.4876
41 -295.518732 0.603E-03 0.595767 0.673E-02 0.008053 0.562E-04 16227.0991
42 -295.518759 0.589E-03 0.596149 0.658E-02 0.008055 0.549E-04 16382.7031
43 -295.518785 0.579E-03 0.596556 0.646E-02 0.008055 0.539E-04 16612.0339
44 -295.518754 0.567E-03 0.596236 0.632E-02 0.008052 0.527E-04 16682.8968
45 -295.518916 0.577E-03 0.598170 0.649E-02 0.008067 0.534E-04 16807.3633
46 -295.518933 0.564E-03 0.598666 0.637E-02 0.008066 0.522E-04 16870.3915
47 -295.519032 0.561E-03 0.599680 0.631E-02 0.008076 0.520E-04 17035.1486
48 -295.519119 0.555E-03 0.600927 0.630E-02 0.008081 0.510E-04 17127.8715
49 -295.519066 0.546E-03 0.600391 0.620E-02 0.008076 0.502E-04 17191.8844
50 -295.519113 0.537E-03 0.600939 0.609E-02 0.008080 0.493E-04 17294.8521
51 -295.519181 0.534E-03 0.601907 0.606E-02 0.008083 0.490E-04 17377.2378
52 -295.519130 0.526E-03 0.601477 0.596E-02 0.008079 0.483E-04 17449.8667
53 -295.519087 0.517E-03 0.601036 0.586E-02 0.008075 0.475E-04 17495.8523
54 -295.519136 0.510E-03 0.601473 0.576E-02 0.008080 0.472E-04 17580.0471
55 -295.519096 0.502E-03 0.600926 0.568E-02 0.008078 0.464E-04 17653.5951
56 -295.519116 0.494E-03 0.601297 0.559E-02 0.008079 0.456E-04 17681.2132
57 -295.519140 0.484E-03 0.601253 0.547E-02 0.008085 0.446E-04 17686.5356
58 -295.519158 0.476E-03 0.601278 0.538E-02 0.008088 0.440E-04 17785.4183
59 -295.519056 0.479E-03 0.600142 0.541E-02 0.008079 0.442E-04 17795.4923
60 -295.519172 0.485E-03 0.601562 0.550E-02 0.008089 0.445E-04 17850.6365
61 -295.519237 0.481E-03 0.602295 0.546E-02 0.008095 0.442E-04 17917.7797
62 -295.519217 0.474E-03 0.602086 0.538E-02 0.008093 0.435E-04 17975.2413
63 -295.519247 0.467E-03 0.602413 0.530E-02 0.008095 0.429E-04 18080.0146
64 -295.519301 0.468E-03 0.602838 0.530E-02 0.008103 0.428E-04 18089.8180
65 -295.519319 0.461E-03 0.603200 0.523E-02 0.008103 0.422E-04 18127.5259
67 -295.519423 0.456E-03 0.604295 0.517E-02 0.008112 0.418E-04 18180.8199
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733 -295.519948 0.140E-03 0.608610 0.157E-02 0.008174 0.130E-04 34319.4837
734 -295.519941 0.140E-03 0.608523 0.157E-02 0.008173 0.130E-04 34337.4494
735 -295.519949 0.140E-03 0.608601 0.157E-02 0.008174 0.130E-04 34368.0286
737 -295.519950 0.139E-03 0.608624 0.156E-02 0.008174 0.129E-04 34371.2301
738 -295.519949 0.139E-03 0.608615 0.156E-02 0.008174 0.129E-04 34377.6828
739 -295.519949 0.139E-03 0.608606 0.156E-02 0.008174 0.129E-04 34385.8435
740 -295.519951 0.139E-03 0.608627 0.156E-02 0.008174 0.129E-04 34390.6702
741 -295.519954 0.139E-03 0.608656 0.156E-02 0.008175 0.129E-04 34415.3180
742 -295.519955 0.138E-03 0.608662 0.155E-02 0.008175 0.129E-04 34426.2965
743 -295.519952 0.138E-03 0.608637 0.155E-02 0.008174 0.129E-04 34429.3266
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.174359695319069E-003
-------
.. >>>>> [ RES MEM : 8.460197 GB ] [ VIRT MEM : 20.349030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51528.047110 s ] [ CPU TIME: 6556688.622198 s ] <<<<< ..
* Number of generators 5242869
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.251751 GB ] [ VIRT MEM : 20.145882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51528.192163 s ] [ CPU TIME: 6556689.941524 s ] <<<<< ..
* Number of selectors 5242869
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9422495155913456
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.45064408
# PT2 -0.06930829 0.00013825
# rPT2 -0.06874633 0.00013713
#
# E+PT2 -295.51995237 0.00013825
# E+rPT2 -295.51939042 0.00013713
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.923121910200370E-003
E = -295.450644084951
Variance = 0.608636904128349 +/- 1.552057196052522E-003
PT norm = 9.041216563781153E-002 +/- 7.107217052063032E-005
PT2 = -6.930828872009212E-002 +/- 1.382517361652907E-004
rPT2 = -6.874633147885037E-002 +/- 1.371307798455338E-004
E+PT2 = -295.519952373671 +/- 1.382517361652907E-004
E+rPT2 = -295.519390416430 +/- 1.371307798455338E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.71190112495
Vee = 312.261170814949
Vecp = 0.000000000000000E+000
T = 295.142411842036
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0770 -295.57434056
-0.0856 -295.57216850
-0.0944 -295.57158810
-0.1036 -295.57131813
-0.1140 -295.57092866
-0.1267 -295.57037319
-0.1442 -295.56866847
=========== ===================
* Number of unique alpha determinants 575524
* Number of unique beta determinants 575558
.. >>>>> [ RES MEM : 7.197453 GB ] [ VIRT MEM : 20.376987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51937.182450 s ] [ CPU TIME: 6603040.344582 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) 17.70870953425765
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4506440850 0.003923 0.175E-02
1 -295.4646646156 0.003663 0.228E-03
2 -295.4650427681 0.003803 0.200E-04
3 -295.4651084165 0.003867 0.285E-05
4 -295.4651259884 0.003881 0.836E-06
5 -295.4651319898 0.003876 0.283E-06
6 -295.4651339249 0.003875 0.815E-07
7 -295.4651344827 0.003876 0.208E-07
8 -295.4651346136 0.003876 0.512E-08
9 -295.4651346443 0.003876 0.133E-08
10 -295.4651346521 0.003877 0.381E-09
11 -295.4651346545 0.003877 0.115E-09
12 -295.4651346552 0.003877 0.341E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.010326 GB ] [ VIRT MEM : 34.384808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57059.439362 s ] [ CPU TIME: 7187927.990633 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.057144 GB ] [ VIRT MEM : 20.205101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57060.653083 s ] [ CPU TIME: 7187938.142967 s ] <<<<< ..
* Energy of state 1 -295.4651346551952
* S^2 of state 1 0.3877314185878857E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 7.047680 GB ] [ VIRT MEM : 20.205101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57128.290187 s ] [ CPU TIME: 7188526.143196 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.517246 GB ] [ VIRT MEM : 18.581554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57131.599823 s ] [ CPU TIME: 7188730.454257 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4651346551952
.. >>>>> [ RES MEM : 8.162502 GB ] [ VIRT MEM : 20.347198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57135.724754 s ] [ CPU TIME: 7189152.406175 s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.162502 GB ] [ VIRT MEM : 20.347198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57135.952879 s ] [ CPU TIME: 7189152.634157 s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 870
* Number of tasks 11075322
* Number of fragmented tasks 10694
* Number of threads for PT2 128
* Memory (Gb) 46.03387527223676
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.526840 0.114E-02 0.555577 0.127E-01 0.007110 0.120E-03 9624.4546
4 -295.525717 0.144E-02 0.543139 0.161E-01 0.007010 0.133E-03 11813.4600
5 -295.525883 0.110E-02 0.547861 0.132E-01 0.006999 0.999E-04 13596.1430
6 -295.525175 0.115E-02 0.538982 0.141E-01 0.006942 0.984E-04 15500.0887
7 -295.524563 0.115E-02 0.531089 0.144E-01 0.006897 0.947E-04 16637.1071
8 -295.525139 0.116E-02 0.539272 0.152E-01 0.006931 0.883E-04 18272.3285
9 -295.525140 0.103E-02 0.539268 0.133E-01 0.006928 0.795E-04 19848.2811
10 -295.525073 0.917E-03 0.537990 0.119E-01 0.006922 0.711E-04 20127.2462
11 -295.524793 0.872E-03 0.533927 0.114E-01 0.006909 0.663E-04 20394.7054
12 -295.525322 0.957E-03 0.540215 0.122E-01 0.006959 0.788E-04 21370.2678
13 -295.524989 0.941E-03 0.536326 0.118E-01 0.006931 0.780E-04 21695.3652
14 -295.525499 0.100E-02 0.542139 0.124E-01 0.006975 0.837E-04 22406.2967
15 -295.525850 0.101E-02 0.546579 0.124E-01 0.007001 0.842E-04 23061.1867
16 -295.525429 0.103E-02 0.541942 0.125E-01 0.006960 0.890E-04 23166.1229
17 -295.525183 0.999E-03 0.539663 0.119E-01 0.006934 0.878E-04 23421.9600
18 -295.525017 0.956E-03 0.537812 0.114E-01 0.006918 0.843E-04 24146.0020
19 -295.524826 0.921E-03 0.535547 0.110E-01 0.006899 0.812E-04 25220.1979
20 -295.524956 0.883E-03 0.536433 0.104E-01 0.006917 0.789E-04 26257.2318
21 -295.524735 0.869E-03 0.533777 0.103E-01 0.006899 0.771E-04 26374.0665
22 -295.524697 0.829E-03 0.533619 0.980E-02 0.006892 0.740E-04 26693.8740
23 -295.524607 0.797E-03 0.532774 0.940E-02 0.006882 0.714E-04 26940.2483
24 -295.524661 0.765E-03 0.532976 0.900E-02 0.006892 0.691E-04 27455.8214
25 -295.524743 0.737E-03 0.534532 0.876E-02 0.006894 0.661E-04 27707.3371
26 -295.524675 0.711E-03 0.533468 0.849E-02 0.006891 0.635E-04 27914.7758
27 -295.524778 0.692E-03 0.534780 0.827E-02 0.006900 0.618E-04 28936.1042
28 -295.525200 0.789E-03 0.539486 0.931E-02 0.006938 0.700E-04 29811.8432
29 -295.525022 0.784E-03 0.537372 0.925E-02 0.006923 0.690E-04 30400.7391
30 -295.525096 0.761E-03 0.538280 0.898E-02 0.006929 0.669E-04 31044.8788
31 -295.525282 0.761E-03 0.540108 0.889E-02 0.006947 0.676E-04 31302.3442
32 -295.525544 0.782E-03 0.542629 0.898E-02 0.006975 0.711E-04 31888.6400
33 -295.525388 0.774E-03 0.540947 0.886E-02 0.006960 0.705E-04 32232.8976
34 -295.525436 0.756E-03 0.541731 0.865E-02 0.006963 0.689E-04 32958.1895
35 -295.525539 0.741E-03 0.543166 0.852E-02 0.006970 0.673E-04 33225.9284
36 -295.525722 0.745E-03 0.545373 0.862E-02 0.006986 0.669E-04 33513.8706
37 -295.525724 0.724E-03 0.544974 0.840E-02 0.006991 0.653E-04 33715.4726
38 -295.525697 0.703E-03 0.544500 0.817E-02 0.006990 0.630E-04 33913.8518
39 -295.525648 0.686E-03 0.543912 0.798E-02 0.006986 0.615E-04 34173.8002
40 -295.525631 0.668E-03 0.544374 0.779E-02 0.006978 0.600E-04 34455.7973
41 -295.525607 0.652E-03 0.544239 0.760E-02 0.006974 0.586E-04 34812.6991
42 -295.525699 0.643E-03 0.545204 0.748E-02 0.006982 0.578E-04 35306.9626
43 -295.525602 0.631E-03 0.544229 0.734E-02 0.006972 0.567E-04 35727.8071
44 -295.525548 0.619E-03 0.543588 0.720E-02 0.006967 0.556E-04 35893.0344
45 -295.525701 0.625E-03 0.545142 0.721E-02 0.006983 0.566E-04 36170.1281
46 -295.525757 0.614E-03 0.545789 0.708E-02 0.006988 0.556E-04 36300.4664
47 -295.525664 0.608E-03 0.544785 0.700E-02 0.006979 0.552E-04 36660.6473
48 -295.525529 0.609E-03 0.543229 0.703E-02 0.006967 0.552E-04 36919.7166
49 -295.525446 0.602E-03 0.542295 0.695E-02 0.006960 0.545E-04 37103.5823
50 -295.525359 0.596E-03 0.541375 0.687E-02 0.006951 0.541E-04 37328.6907
51 -295.525333 0.587E-03 0.541142 0.675E-02 0.006948 0.534E-04 37512.7118
52 -295.525291 0.577E-03 0.540704 0.663E-02 0.006943 0.526E-04 37681.5420
53 -295.525246 0.568E-03 0.540199 0.653E-02 0.006939 0.518E-04 37783.2494
54 -295.525207 0.559E-03 0.539829 0.641E-02 0.006935 0.509E-04 37978.4611
55 -295.525250 0.551E-03 0.540465 0.633E-02 0.006937 0.503E-04 38137.0399
56 -295.525201 0.544E-03 0.539853 0.624E-02 0.006933 0.495E-04 38195.9412
57 -295.525129 0.539E-03 0.538994 0.619E-02 0.006928 0.490E-04 38223.5494
58 -295.525276 0.549E-03 0.540655 0.633E-02 0.006941 0.497E-04 38449.3380
59 -295.525220 0.543E-03 0.540063 0.625E-02 0.006936 0.492E-04 38458.1645
60 -295.525167 0.536E-03 0.539567 0.616E-02 0.006930 0.487E-04 38583.5590
61 -295.525081 0.535E-03 0.538686 0.613E-02 0.006922 0.486E-04 38726.7767
62 -295.525016 0.530E-03 0.537934 0.607E-02 0.006916 0.481E-04 38867.8615
63 -295.524983 0.522E-03 0.537477 0.599E-02 0.006914 0.474E-04 39095.1205
64 -295.525051 0.519E-03 0.538428 0.598E-02 0.006919 0.469E-04 39141.9486
65 -295.525073 0.511E-03 0.538523 0.589E-02 0.006922 0.462E-04 39227.2621
66 -295.525058 0.504E-03 0.538709 0.581E-02 0.006918 0.457E-04 39229.8788
67 -295.525061 0.496E-03 0.538679 0.572E-02 0.006919 0.451E-04 39358.1044
68 -295.525033 0.489E-03 0.538229 0.565E-02 0.006918 0.444E-04 39506.0103
69 -295.525037 0.482E-03 0.538389 0.557E-02 0.006917 0.438E-04 39715.7884
70 -295.525000 0.477E-03 0.538121 0.550E-02 0.006912 0.434E-04 39727.4239
71 -295.524941 0.473E-03 0.537435 0.545E-02 0.006907 0.429E-04 39955.4930
72 -295.524980 0.468E-03 0.537888 0.540E-02 0.006910 0.425E-04 39989.2187
73 -295.524986 0.461E-03 0.537741 0.532E-02 0.006913 0.420E-04 40060.0142
74 -295.525008 0.455E-03 0.537988 0.526E-02 0.006914 0.414E-04 40306.1860
75 -295.525090 0.457E-03 0.538688 0.523E-02 0.006924 0.419E-04 40401.9965
76 -295.525135 0.453E-03 0.539137 0.518E-02 0.006928 0.416E-04 40525.5703
77 -295.525053 0.455E-03 0.538173 0.521E-02 0.006921 0.417E-04 40749.0859
78 -295.525046 0.449E-03 0.538017 0.514E-02 0.006921 0.412E-04 40939.7327
79 -295.525058 0.443E-03 0.538240 0.508E-02 0.006921 0.406E-04 40949.2929
80 -295.525068 0.437E-03 0.538368 0.501E-02 0.006923 0.401E-04 41194.6665
81 -295.525081 0.432E-03 0.538530 0.495E-02 0.006923 0.396E-04 41240.2668
82 -295.525096 0.427E-03 0.538606 0.489E-02 0.006926 0.392E-04 41397.5686
83 -295.525186 0.431E-03 0.539695 0.496E-02 0.006933 0.394E-04 41419.4526
84 -295.525200 0.428E-03 0.539867 0.490E-02 0.006934 0.393E-04 41601.2483
85 -295.525145 0.426E-03 0.539223 0.488E-02 0.006929 0.392E-04 41749.1161
86 -295.525201 0.425E-03 0.539693 0.485E-02 0.006936 0.393E-04 41918.2917
87 -295.525345 0.444E-03 0.541215 0.503E-02 0.006950 0.414E-04 42108.4478
88 -295.525341 0.439E-03 0.541184 0.497E-02 0.006949 0.409E-04 42135.2279
89 -295.525366 0.435E-03 0.541300 0.492E-02 0.006953 0.406E-04 42250.8153
90 -295.525271 0.440E-03 0.540215 0.498E-02 0.006945 0.410E-04 42286.0660
91 -295.525273 0.435E-03 0.540119 0.493E-02 0.006946 0.406E-04 42519.4471
92 -295.525325 0.434E-03 0.540771 0.492E-02 0.006950 0.403E-04 42686.0489
93 -295.525399 0.431E-03 0.541670 0.490E-02 0.006956 0.399E-04 42788.7429
94 -295.525312 0.435E-03 0.540631 0.496E-02 0.006949 0.402E-04 42835.5740
95 -295.525355 0.433E-03 0.541000 0.492E-02 0.006954 0.401E-04 42894.7287
96 -295.525394 0.430E-03 0.541390 0.488E-02 0.006958 0.399E-04 43051.3274
97 -295.525354 0.428E-03 0.541071 0.484E-02 0.006953 0.397E-04 43232.7279
98 -295.525383 0.424E-03 0.541367 0.480E-02 0.006956 0.394E-04 43305.6743
99 -295.525471 0.429E-03 0.542184 0.482E-02 0.006965 0.401E-04 43319.2757
100 -295.525566 0.435E-03 0.543126 0.488E-02 0.006975 0.409E-04 43436.7594
101 -295.525501 0.436E-03 0.542401 0.488E-02 0.006970 0.409E-04 43500.5232
102 -295.525469 0.433E-03 0.542113 0.484E-02 0.006966 0.406E-04 43503.4574
103 -295.525419 0.431E-03 0.541587 0.482E-02 0.006961 0.405E-04 43729.0812
104 -295.525501 0.435E-03 0.542589 0.488E-02 0.006968 0.407E-04 43934.2142
105 -295.525524 0.432E-03 0.542682 0.484E-02 0.006971 0.405E-04 44125.7973
106 -295.525551 0.432E-03 0.542903 0.483E-02 0.006975 0.405E-04 44142.3971
107 -295.525592 0.430E-03 0.543305 0.480E-02 0.006979 0.404E-04 44226.9266
109 -295.525560 0.426E-03 0.543043 0.475E-02 0.006975 0.403E-04 44318.8955
110 -295.525583 0.423E-03 0.543276 0.471E-02 0.006978 0.400E-04 44439.2901
111 -295.525555 0.420E-03 0.543026 0.467E-02 0.006975 0.398E-04 44607.1907
112 -295.525586 0.418E-03 0.543269 0.464E-02 0.006978 0.396E-04 44659.1817
113 -295.525596 0.414E-03 0.543251 0.460E-02 0.006980 0.393E-04 44830.5701
114 -295.525623 0.411E-03 0.543469 0.456E-02 0.006984 0.391E-04 45009.0413
115 -295.525662 0.410E-03 0.543718 0.453E-02 0.006989 0.391E-04 45131.1351
116 -295.525737 0.415E-03 0.544656 0.460E-02 0.006994 0.395E-04 45138.2537
117 -295.525779 0.414E-03 0.545154 0.458E-02 0.006998 0.393E-04 45178.9103
118 -295.525738 0.412E-03 0.544752 0.456E-02 0.006993 0.392E-04 45270.3302
119 -295.525749 0.409E-03 0.544909 0.453E-02 0.006994 0.389E-04 45316.6075
120 -295.525716 0.407E-03 0.544531 0.451E-02 0.006992 0.387E-04 45525.4885
121 -295.525746 0.404E-03 0.544933 0.449E-02 0.006993 0.384E-04 45546.1950
122 -295.525744 0.401E-03 0.544783 0.445E-02 0.006995 0.381E-04 45696.5138
123 -295.525767 0.398E-03 0.545061 0.442E-02 0.006997 0.378E-04 45906.5083
124 -295.525791 0.395E-03 0.545465 0.438E-02 0.006997 0.376E-04 46115.6716
125 -295.525756 0.393E-03 0.545169 0.436E-02 0.006993 0.375E-04 46310.9222
126 -295.525811 0.394E-03 0.545792 0.437E-02 0.006998 0.375E-04 46492.7028
127 -295.525818 0.391E-03 0.545848 0.433E-02 0.006999 0.372E-04 46542.9219
128 -295.525803 0.388E-03 0.545717 0.430E-02 0.006997 0.370E-04 46735.5611
129 -295.525839 0.387E-03 0.546074 0.428E-02 0.007000 0.369E-04 46777.2334
131 -295.525896 0.384E-03 0.546678 0.424E-02 0.007006 0.366E-04 46943.8258
132 -295.525904 0.380E-03 0.546690 0.421E-02 0.007008 0.362E-04 46990.3266
133 -295.525914 0.378E-03 0.546736 0.418E-02 0.007010 0.360E-04 47015.3384
134 -295.525892 0.375E-03 0.546586 0.415E-02 0.007007 0.358E-04 47170.1529
135 -295.525896 0.373E-03 0.546620 0.412E-02 0.007007 0.355E-04 47242.2700
136 -295.525901 0.370E-03 0.546669 0.409E-02 0.007008 0.353E-04 47393.7152
137 -295.525918 0.368E-03 0.546833 0.406E-02 0.007010 0.351E-04 47576.1646
138 -295.525923 0.365E-03 0.546932 0.404E-02 0.007009 0.348E-04 47727.5507
139 -295.525895 0.363E-03 0.546594 0.402E-02 0.007007 0.347E-04 47769.1698
140 -295.525952 0.365E-03 0.547228 0.404E-02 0.007012 0.348E-04 47775.5598
141 -295.526038 0.378E-03 0.548052 0.413E-02 0.007021 0.365E-04 47873.5880
142 -295.526030 0.375E-03 0.547898 0.410E-02 0.007021 0.363E-04 48009.1382
143 -295.526009 0.373E-03 0.547671 0.408E-02 0.007019 0.361E-04 48196.2464
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1252 -295.525930 0.124E-03 0.546380 0.139E-02 0.007015 0.116E-04 86118.5473
1253 -295.525923 0.124E-03 0.546304 0.139E-02 0.007015 0.116E-04 86129.5348
1254 -295.525923 0.124E-03 0.546298 0.139E-02 0.007015 0.116E-04 86159.4572
1255 -295.525929 0.124E-03 0.546365 0.139E-02 0.007015 0.116E-04 86173.2382
1256 -295.525931 0.124E-03 0.546384 0.139E-02 0.007016 0.116E-04 86192.1972
1258 -295.525925 0.124E-03 0.546312 0.139E-02 0.007015 0.116E-04 86202.2199
1259 -295.525923 0.124E-03 0.546291 0.139E-02 0.007015 0.116E-04 86209.5241
1260 -295.525926 0.124E-03 0.546320 0.139E-02 0.007015 0.115E-04 86217.1862
1261 -295.525930 0.124E-03 0.546362 0.138E-02 0.007016 0.115E-04 86240.2730
1262 -295.525924 0.124E-03 0.546297 0.139E-02 0.007015 0.115E-04 86262.1061
1263 -295.525928 0.124E-03 0.546338 0.138E-02 0.007015 0.115E-04 86284.8706
1266 -295.525940 0.124E-03 0.546467 0.138E-02 0.007017 0.115E-04 86289.6940
1267 -295.525939 0.124E-03 0.546456 0.138E-02 0.007016 0.115E-04 86331.2444
1269 -295.525937 0.124E-03 0.546428 0.138E-02 0.007016 0.115E-04 86340.3110
1270 -295.525934 0.124E-03 0.546398 0.138E-02 0.007016 0.115E-04 86360.3771
1271 -295.525941 0.124E-03 0.546477 0.138E-02 0.007017 0.115E-04 86374.7913
1272 -295.525937 0.124E-03 0.546439 0.138E-02 0.007016 0.115E-04 86387.6027
1273 -295.525931 0.124E-03 0.546371 0.138E-02 0.007016 0.115E-04 86423.0989
1276 -295.525926 0.124E-03 0.546300 0.138E-02 0.007015 0.115E-04 86445.3284
1277 -295.525929 0.124E-03 0.546335 0.138E-02 0.007016 0.115E-04 86469.3890
1278 -295.525932 0.124E-03 0.546356 0.138E-02 0.007016 0.115E-04 86479.6818
1279 -295.525930 0.123E-03 0.546333 0.138E-02 0.007016 0.115E-04 86490.8957
1280 -295.525937 0.124E-03 0.546416 0.138E-02 0.007016 0.115E-04 86513.3376
1281 -295.525937 0.123E-03 0.546408 0.138E-02 0.007016 0.115E-04 86514.7975
1282 -295.525930 0.124E-03 0.546329 0.138E-02 0.007016 0.115E-04 86518.8236
1283 -295.525928 0.123E-03 0.546311 0.138E-02 0.007016 0.115E-04 86535.5944
1284 -295.525926 0.123E-03 0.546286 0.138E-02 0.007015 0.115E-04 86560.6518
1286 -295.525925 0.123E-03 0.546285 0.138E-02 0.007015 0.115E-04 86574.4867
1287 -295.525924 0.123E-03 0.546271 0.137E-02 0.007015 0.115E-04 86582.4723
1288 -295.525922 0.123E-03 0.546261 0.137E-02 0.007015 0.114E-04 86608.1509
1290 -295.525935 0.123E-03 0.546408 0.138E-02 0.007016 0.115E-04 86614.3412
1291 -295.525937 0.123E-03 0.546434 0.137E-02 0.007016 0.115E-04 86630.7920
1292 -295.525935 0.123E-03 0.546410 0.137E-02 0.007016 0.114E-04 86654.6767
1294 -295.525934 0.123E-03 0.546390 0.137E-02 0.007016 0.114E-04 86657.2043
1295 -295.525930 0.123E-03 0.546343 0.137E-02 0.007016 0.114E-04 86674.6273
1296 -295.525928 0.123E-03 0.546315 0.137E-02 0.007015 0.114E-04 86702.0799
1297 -295.525925 0.123E-03 0.546281 0.137E-02 0.007015 0.114E-04 86712.8418
1298 -295.525924 0.123E-03 0.546281 0.137E-02 0.007015 0.114E-04 86718.4328
1299 -295.525926 0.123E-03 0.546284 0.137E-02 0.007015 0.114E-04 86744.7372
1300 -295.525924 0.123E-03 0.546259 0.137E-02 0.007015 0.114E-04 86755.7279
1301 -295.525921 0.122E-03 0.546233 0.137E-02 0.007015 0.114E-04 86772.6738
1302 -295.525923 0.122E-03 0.546251 0.137E-02 0.007015 0.114E-04 86795.2078
1303 -295.525919 0.122E-03 0.546207 0.137E-02 0.007015 0.114E-04 86803.3387
1304 -295.525921 0.122E-03 0.546234 0.136E-02 0.007015 0.114E-04 86816.6773
1305 -295.525924 0.122E-03 0.546247 0.136E-02 0.007015 0.114E-04 86838.9001
1307 -295.525921 0.122E-03 0.546223 0.136E-02 0.007015 0.114E-04 86849.7808
1309 -295.525916 0.122E-03 0.546165 0.136E-02 0.007015 0.113E-04 86861.6074
1311 -295.525913 0.122E-03 0.546131 0.136E-02 0.007014 0.113E-04 86887.8867
1313 -295.525907 0.122E-03 0.546070 0.136E-02 0.007014 0.113E-04 86901.3998
1314 -295.525911 0.122E-03 0.546112 0.136E-02 0.007014 0.113E-04 86912.4239
1315 -295.525900 0.122E-03 0.546004 0.136E-02 0.007013 0.114E-04 86934.9269
1318 -295.525901 0.122E-03 0.546023 0.136E-02 0.007013 0.113E-04 86962.5386
1319 -295.525913 0.122E-03 0.546151 0.137E-02 0.007014 0.114E-04 86980.8379
1320 -295.525912 0.122E-03 0.546139 0.136E-02 0.007014 0.114E-04 86986.8416
1321 -295.525907 0.122E-03 0.546093 0.136E-02 0.007014 0.114E-04 86996.0520
1322 -295.525903 0.122E-03 0.546049 0.136E-02 0.007013 0.114E-04 87006.5121
1323 -295.525906 0.122E-03 0.546076 0.136E-02 0.007014 0.114E-04 87028.5558
1324 -295.525903 0.122E-03 0.546052 0.136E-02 0.007013 0.114E-04 87031.6533
1325 -295.525904 0.122E-03 0.546059 0.136E-02 0.007013 0.114E-04 87038.6403
1326 -295.525908 0.122E-03 0.546125 0.136E-02 0.007014 0.113E-04 87057.3898
1327 -295.525911 0.122E-03 0.546165 0.136E-02 0.007014 0.113E-04 87074.0865
1329 -295.525908 0.122E-03 0.546133 0.136E-02 0.007013 0.113E-04 87082.0173
1330 -295.525905 0.122E-03 0.546099 0.136E-02 0.007013 0.113E-04 87099.9305
1331 -295.525910 0.122E-03 0.546154 0.136E-02 0.007014 0.113E-04 87120.3713
1333 -295.525909 0.122E-03 0.546144 0.136E-02 0.007014 0.113E-04 87124.2832
1334 -295.525911 0.122E-03 0.546162 0.136E-02 0.007014 0.113E-04 87133.2222
1335 -295.525913 0.121E-03 0.546191 0.136E-02 0.007014 0.113E-04 87146.1167
1336 -295.525913 0.121E-03 0.546182 0.136E-02 0.007014 0.113E-04 87165.3703
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
7.013875612183324E-003
-------
.. >>>>> [ RES MEM : 13.542473 GB ] [ VIRT MEM : 26.047188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144346.232771 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485745
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.542473 GB ] [ VIRT MEM : 26.047188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144346.472812 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485745
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9495574860499605
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.46513466
# PT2 -0.06077786 0.00012141
# rPT2 -0.06035454 0.00012056
#
# E+PT2 -295.52591252 0.00012141
# E+rPT2 -295.52548920 0.00012056
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.877314185878857E-003
E = -295.465134655195
Variance = 0.546182459445699 +/- 1.355223116903965E-003
PT norm = 8.374888424440843E-002 +/- 6.738086569839347E-005
PT2 = -6.077786091599458E-002 +/- 1.214104566726123E-004
rPT2 = -6.035454166810416E-002 +/- 1.205648299521240E-004
E+PT2 = -295.525912516111 +/- 1.214104566726123E-004
E+rPT2 = -295.525489196863 +/- 1.205648299521240E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.74213983950
Vee = 312.241687156583
Vecp = 0.000000000000000E+000
T = 295.177643644708
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0687 -295.56935220
-0.0770 -295.57161465
-0.0856 -295.57140220
-0.0944 -295.57126754
-0.1036 -295.57116710
-0.1140 -295.57092472
-0.1267 -295.57051127
=========== ===================
* Number of unique alpha determinants 982122
* Number of unique beta determinants 982051
.. >>>>> [ RES MEM : 12.507294 GB ] [ VIRT MEM : 27.143555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146315.704685 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 128
* Memory(Gb) 34.53023714944720
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4651346552 0.003877 0.164E-02
1 -295.4785693058 0.003478 0.205E-03
2 -295.4789380287 0.003603 0.200E-04
3 -295.4789997221 0.003656 0.269E-05
4 -295.4790157716 0.003664 0.767E-06
5 -295.4790212482 0.003656 0.265E-06
6 -295.4790231525 0.003653 0.872E-07
7 -295.4790237807 0.003654 0.250E-07
8 -295.4790239459 0.003654 0.636E-08
9 -295.4790239858 0.003654 0.166E-08
10 -295.4790239961 0.003655 0.472E-09
11 -295.4790239990 0.003655 0.143E-09
12 -295.4790239999 0.003655 0.442E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 36.274147 GB ] [ VIRT MEM : 55.331070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153352.929355 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 12.367840 GB ] [ VIRT MEM : 26.971676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153355.086222 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -295.4790239999148
* S^2 of state 1 0.3654990747791450E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 12.360401 GB ] [ VIRT MEM : 26.971676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153485.103239 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971487
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.500328 GB ] [ VIRT MEM : 24.280308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153492.123767 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971487
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4790239999148
.. >>>>> [ RES MEM : 14.785965 GB ] [ VIRT MEM : 27.721729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153503.919674 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971487
* Number of comb teeth 100
.. >>>>> [ RES MEM : 14.785965 GB ] [ VIRT MEM : 27.721729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153504.364202 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971487
* pt2_n_tasks_max 870
* Number of tasks 21591482
* Number of fragmented tasks 11480
* Number of threads for PT2 128
* Memory (Gb) 47.17723402563482
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.533769 0.458E-02 0.509760 0.485E-01 0.006102 0.423E-03 1549.6470
4 -295.532492 0.336E-02 0.494893 0.362E-01 0.005994 0.306E-03 1902.6626
5 -295.533650 0.282E-02 0.507908 0.307E-01 0.006100 0.257E-03 2192.9963
6 -295.532485 0.258E-02 0.494464 0.285E-01 0.006000 0.230E-03 2507.4585
7 -295.531472 0.240E-02 0.481316 0.274E-01 0.005928 0.208E-03 2703.0226
8 -295.532055 0.215E-02 0.487844 0.245E-01 0.005981 0.188E-03 2976.5619
9 -295.531808 0.190E-02 0.484305 0.218E-01 0.005966 0.165E-03 3241.7987
10 -295.532495 0.184E-02 0.491166 0.207E-01 0.006035 0.164E-03 3305.5144
11 -295.532167 0.170E-02 0.487923 0.190E-01 0.006004 0.152E-03 3337.5352
12 -295.533070 0.180E-02 0.497152 0.197E-01 0.006093 0.166E-03 3490.7181
13 -295.533466 0.169E-02 0.501226 0.185E-01 0.006132 0.156E-03 3525.9742
14 -295.533541 0.156E-02 0.503613 0.172E-01 0.006125 0.144E-03 3689.8279
15 -295.533975 0.151E-02 0.508906 0.168E-01 0.006161 0.139E-03 3827.6255
16 -295.534275 0.145E-02 0.512073 0.161E-01 0.006191 0.133E-03 3837.5398
17 -295.534147 0.136E-02 0.511221 0.151E-01 0.006173 0.126E-03 3895.4247
18 -295.534357 0.130E-02 0.513988 0.145E-01 0.006189 0.120E-03 3972.2909
19 -295.534694 0.128E-02 0.517209 0.141E-01 0.006224 0.119E-03 4154.5137
20 -295.534916 0.123E-02 0.519663 0.136E-01 0.006244 0.114E-03 4323.5275
21 -295.534793 0.118E-02 0.518401 0.130E-01 0.006231 0.109E-03 4382.3942
22 -295.534734 0.112E-02 0.517520 0.124E-01 0.006227 0.104E-03 4389.2804
23 -295.534781 0.108E-02 0.518829 0.119E-01 0.006223 0.996E-04 4439.2295
24 -295.534540 0.106E-02 0.516133 0.118E-01 0.006202 0.978E-04 4510.7431
25 -295.534572 0.102E-02 0.516076 0.113E-01 0.006209 0.940E-04 4558.7791
26 -295.534306 0.101E-02 0.513746 0.110E-01 0.006179 0.949E-04 4585.2458
27 -295.534148 0.980E-03 0.511857 0.107E-01 0.006165 0.925E-04 4730.2283
28 -295.534268 0.952E-03 0.513399 0.105E-01 0.006173 0.895E-04 4857.0700
29 -295.533951 0.972E-03 0.509601 0.108E-01 0.006148 0.900E-04 4965.5407
30 -295.533648 0.987E-03 0.506076 0.110E-01 0.006121 0.910E-04 5068.0464
31 -295.533544 0.960E-03 0.505520 0.107E-01 0.006106 0.893E-04 5114.4199
32 -295.533605 0.932E-03 0.505978 0.103E-01 0.006114 0.868E-04 5199.4220
33 -295.533302 0.949E-03 0.502755 0.105E-01 0.006085 0.886E-04 5263.0737
34 -295.533095 0.944E-03 0.500398 0.105E-01 0.006067 0.879E-04 5394.4761
35 -295.532894 0.939E-03 0.498224 0.104E-01 0.006048 0.875E-04 5430.9504
36 -295.533028 0.921E-03 0.499828 0.102E-01 0.006058 0.855E-04 5477.7590
37 -295.533128 0.901E-03 0.500940 0.999E-02 0.006068 0.837E-04 5518.0723
38 -295.533610 0.100E-02 0.506765 0.114E-01 0.006108 0.914E-04 5549.3899
39 -295.533521 0.982E-03 0.505336 0.112E-01 0.006105 0.890E-04 5616.9014
40 -295.533451 0.959E-03 0.504375 0.109E-01 0.006100 0.869E-04 5649.9571
41 -295.533348 0.940E-03 0.503666 0.107E-01 0.006087 0.857E-04 5720.4479
42 -295.533455 0.924E-03 0.505075 0.105E-01 0.006095 0.839E-04 5817.6728
43 -295.533421 0.903E-03 0.504683 0.103E-01 0.006092 0.820E-04 5903.9301
44 -295.533440 0.884E-03 0.504858 0.100E-01 0.006094 0.803E-04 5936.3859
45 -295.533351 0.870E-03 0.503832 0.988E-02 0.006086 0.791E-04 6003.2411
46 -295.533175 0.869E-03 0.502112 0.981E-02 0.006068 0.795E-04 6014.0497
47 -295.533138 0.851E-03 0.501705 0.961E-02 0.006064 0.779E-04 6085.9447
48 -295.533058 0.837E-03 0.501085 0.943E-02 0.006055 0.768E-04 6126.3893
49 -295.533063 0.820E-03 0.501085 0.923E-02 0.006056 0.753E-04 6161.4192
50 -295.533083 0.803E-03 0.501399 0.905E-02 0.006056 0.737E-04 6219.3685
51 -295.533137 0.788E-03 0.502156 0.890E-02 0.006060 0.722E-04 6271.2335
52 -295.533071 0.775E-03 0.501412 0.875E-02 0.006054 0.711E-04 6306.5984
53 -295.532938 0.772E-03 0.500074 0.869E-02 0.006042 0.709E-04 6318.7368
54 -295.532987 0.760E-03 0.500512 0.855E-02 0.006048 0.698E-04 6364.5176
55 -295.532886 0.753E-03 0.499388 0.847E-02 0.006038 0.692E-04 6396.2245
56 -295.532898 0.740E-03 0.499316 0.832E-02 0.006042 0.680E-04 6400.1766
58 -295.532932 0.721E-03 0.499465 0.808E-02 0.006047 0.666E-04 6452.2363
60 -295.532869 0.702E-03 0.498601 0.788E-02 0.006043 0.647E-04 6477.1793
61 -295.532822 0.692E-03 0.498224 0.776E-02 0.006037 0.639E-04 6488.4129
62 -295.532824 0.681E-03 0.498395 0.763E-02 0.006036 0.629E-04 6519.4940
63 -295.532784 0.671E-03 0.498231 0.751E-02 0.006030 0.621E-04 6568.9674
64 -295.532781 0.661E-03 0.498081 0.740E-02 0.006031 0.612E-04 6576.5649
65 -295.532700 0.655E-03 0.497123 0.734E-02 0.006024 0.606E-04 6578.2036
67 -295.532754 0.638E-03 0.497506 0.713E-02 0.006031 0.591E-04 6608.8779
68 -295.532679 0.633E-03 0.496573 0.709E-02 0.006024 0.586E-04 6634.1164
69 -295.532653 0.624E-03 0.496136 0.700E-02 0.006024 0.577E-04 6667.8838
71 -295.532659 0.608E-03 0.496319 0.683E-02 0.006023 0.563E-04 6714.7703
72 -295.532608 0.602E-03 0.495621 0.677E-02 0.006020 0.556E-04 6721.7513
74 -295.532547 0.589E-03 0.494913 0.660E-02 0.006014 0.546E-04 6755.6011
75 -295.532495 0.583E-03 0.494247 0.655E-02 0.006010 0.540E-04 6788.3382
76 -295.532489 0.575E-03 0.494196 0.646E-02 0.006010 0.533E-04 6810.0601
77 -295.532411 0.573E-03 0.493195 0.646E-02 0.006004 0.529E-04 6845.5441
78 -295.532424 0.566E-03 0.493249 0.637E-02 0.006006 0.523E-04 6892.3181
80 -295.532434 0.556E-03 0.493319 0.627E-02 0.006007 0.512E-04 6932.6016
82 -295.532391 0.543E-03 0.492805 0.613E-02 0.006003 0.501E-04 6983.3957
84 -295.532399 0.533E-03 0.492836 0.601E-02 0.006004 0.492E-04 7017.9562
85 -295.532431 0.528E-03 0.493139 0.595E-02 0.006007 0.487E-04 7021.3948
86 -295.532442 0.519E-03 0.493367 0.586E-02 0.006007 0.478E-04 7070.6758
87 -295.532537 0.521E-03 0.494233 0.585E-02 0.006018 0.483E-04 7108.6280
89 -295.532433 0.517E-03 0.493027 0.581E-02 0.006008 0.479E-04 7134.1842
91 -295.532388 0.513E-03 0.492452 0.576E-02 0.006004 0.475E-04 7156.8538
92 -295.532304 0.513E-03 0.491571 0.576E-02 0.005996 0.474E-04 7197.6709
93 -295.532240 0.511E-03 0.490866 0.574E-02 0.005990 0.473E-04 7228.7985
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1916 -295.531885 0.110E-03 0.488375 0.124E-02 0.005949 0.101E-04 15888.1205
1918 -295.531884 0.110E-03 0.488361 0.124E-02 0.005948 0.101E-04 15910.2382
1931 -295.531896 0.109E-03 0.488479 0.122E-02 0.005950 0.998E-05 15913.8818
1956 -295.531882 0.108E-03 0.488319 0.121E-02 0.005948 0.990E-05 15932.9839
1983 -295.531869 0.106E-03 0.488193 0.120E-02 0.005947 0.979E-05 15946.2060
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2055 -295.531898 0.105E-03 0.488501 0.119E-02 0.005950 0.971E-05 15995.4566
2056 -295.531896 0.105E-03 0.488476 0.119E-02 0.005950 0.970E-05 16036.0644
2150 -295.531877 0.103E-03 0.488283 0.116E-02 0.005948 0.947E-05 16039.4661
2164 -295.531885 0.102E-03 0.488364 0.116E-02 0.005949 0.942E-05 16042.9901
2178 -295.531891 0.102E-03 0.488458 0.115E-02 0.005949 0.940E-05 16044.1401
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.949447877259683E-003
-------
.. >>>>> [ RES MEM : 19.423290 GB ] [ VIRT MEM : 33.095352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169625.049842 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20971487
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.423290 GB ] [ VIRT MEM : 33.095352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169625.526555 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20971487
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9562948541351992
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.47902400
# PT2 -0.05287233 0.00010195
# rPT2 -0.05255963 0.00010135
#
# E+PT2 -295.53189633 0.00010195
# E+rPT2 -295.53158363 0.00010135
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 3.654990747791450E-003
E = -295.479023999915
Variance = 0.488511626430617 +/- 1.150756063665094E-003
PT norm = 7.713266413951797E-002 +/- 6.077292896076648E-005
PT2 = -5.287232971905585E-002 +/- 1.019543088367697E-004
rPT2 = -5.255962894619236E-002 +/- 1.013513244148722E-004
E+PT2 = -295.531896329634 +/- 1.019543088367697E-004
E+rPT2 = -295.531583628861 +/- 1.013513244148722E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.77016960605
Vee = 312.222041187911
Vecp = 0.000000000000000E+000
T = 295.211430035204
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0604 -295.57267724
-0.0687 -295.57108137
-0.0770 -295.57174569
-0.0856 -295.57157428
-0.0944 -295.57144184
-0.1036 -295.57133387
-0.1140 -295.57112278
=========== ===================
* Number of unique alpha determinants 1702941
* Number of unique beta determinants 1702911
.. >>>>> [ RES MEM : 24.063950 GB ] [ VIRT MEM : 41.119286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 170832.728962 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 128
* Memory(Gb) 67.68876852840185
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4790239999 0.003655 0.150E-02
1 -295.4915183625 0.003145 0.174E-03
2 -295.4918721991 0.003257 0.188E-04
3 -295.4919286744 0.003299 0.259E-05
4 -295.4919435115 0.003303 0.681E-06
5 -295.4919483591 0.003294 0.233E-06
6 -295.4919500488 0.003291 0.848E-07
7 -295.4919506718 0.003291 0.284E-07
8 -295.4919508628 0.003291 0.796E-08
9 -295.4919509139 0.003291 0.218E-08
10 -295.4919509275 0.003291 0.623E-09
11 -295.4919509314 0.003291 0.186E-09
12 -295.4919509326 0.003292 0.580E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 71.576145 GB ] [ VIRT MEM : 97.494301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180952.064591 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.763588 GB ] [ VIRT MEM : 40.775532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 180956.590620 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -295.4919509325806
* S^2 of state 1 0.3291501612856657E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 23.756718 GB ] [ VIRT MEM : 40.775532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181231.392575 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942962
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.766991 GB ] [ VIRT MEM : 35.380260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181245.317995 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942962
* pt2_n_tasks_max 870
* PT2 Energy denominator -295.4919509325806
.. >>>>> [ RES MEM : 28.112064 GB ] [ VIRT MEM : 42.091206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181268.383259 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942962
* Number of comb teeth 100
.. >>>>> [ RES MEM : 28.112064 GB ] [ VIRT MEM : 42.091206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181269.320636 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942962
* pt2_n_tasks_max 870
* Number of tasks 42600545
* Number of fragmented tasks 12462
* Number of threads for PT2 128
* Memory (Gb) 49.46395122162998
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -295.539109 0.252E-02 0.453250 0.312E-01 0.005131 0.207E-03 3108.8621
4 -295.538020 0.206E-02 0.441116 0.247E-01 0.005028 0.179E-03 3839.8073
5 -295.537330 0.173E-02 0.433693 0.203E-01 0.004958 0.155E-03 4393.0435
6 -295.538424 0.180E-02 0.443051 0.191E-01 0.005082 0.180E-03 5032.6587
7 -295.538045 0.156E-02 0.440478 0.162E-01 0.005036 0.159E-03 5491.7530
8 -295.537118 0.165E-02 0.430314 0.174E-01 0.004951 0.162E-03 6077.5845
9 -295.537288 0.146E-02 0.431249 0.153E-01 0.004977 0.144E-03 6614.9698
10 -295.537674 0.136E-02 0.434794 0.142E-01 0.005022 0.137E-03 6682.7552
11 -295.537101 0.136E-02 0.428160 0.144E-01 0.004971 0.134E-03 6798.5061
12 -295.537396 0.127E-02 0.431237 0.135E-01 0.005000 0.125E-03 7164.6903
13 -295.537374 0.117E-02 0.431404 0.124E-01 0.004995 0.115E-03 7266.4212
14 -295.537673 0.112E-02 0.433697 0.117E-01 0.005029 0.112E-03 7531.8861
15 -295.537559 0.105E-02 0.433337 0.109E-01 0.005010 0.106E-03 7711.9816
16 -295.537925 0.105E-02 0.436946 0.108E-01 0.005047 0.107E-03 7761.1054
17 -295.537521 0.107E-02 0.432330 0.112E-01 0.005011 0.107E-03 7867.2572
18 -295.537726 0.103E-02 0.434319 0.107E-01 0.005033 0.103E-03 8117.7648
19 -295.537847 0.981E-03 0.434956 0.102E-01 0.005049 0.989E-04 8485.5769
20 -295.537908 0.932E-03 0.435904 0.969E-02 0.005052 0.938E-04 8871.7491
21 -295.537671 0.918E-03 0.433711 0.947E-02 0.005026 0.928E-04 8905.7541
22 -295.537393 0.923E-03 0.430328 0.969E-02 0.005003 0.920E-04 9016.8435
23 -295.537379 0.882E-03 0.430748 0.927E-02 0.004997 0.880E-04 9070.2209
24 -295.537360 0.844E-03 0.430361 0.888E-02 0.004996 0.843E-04 9256.4159
25 -295.537139 0.840E-03 0.427942 0.886E-02 0.004975 0.837E-04 9322.4891
26 -295.536720 0.911E-03 0.423324 0.971E-02 0.004936 0.895E-04 9400.0620
27 -295.536637 0.881E-03 0.422435 0.938E-02 0.004928 0.865E-04 9750.2812
28 -295.536624 0.850E-03 0.422307 0.905E-02 0.004926 0.835E-04 10020.8851
29 -295.536569 0.822E-03 0.421965 0.874E-02 0.004919 0.810E-04 10261.4772
30 -295.536339 0.827E-03 0.419382 0.884E-02 0.004897 0.810E-04 10514.4234
31 -295.536241 0.806E-03 0.418400 0.861E-02 0.004887 0.791E-04 10586.9713
32 -295.536542 0.838E-03 0.421850 0.903E-02 0.004913 0.811E-04 10827.3576
33 -295.536380 0.827E-03 0.420073 0.891E-02 0.004897 0.801E-04 10958.5632
34 -295.536420 0.803E-03 0.420753 0.867E-02 0.004900 0.777E-04 11207.0730
35 -295.536926 0.930E-03 0.427054 0.105E-01 0.004940 0.859E-04 11273.9404
36 -295.536919 0.904E-03 0.426877 0.102E-01 0.004940 0.835E-04 11371.5780
37 -295.536857 0.882E-03 0.425887 0.100E-01 0.004937 0.813E-04 11492.7496
38 -295.536657 0.881E-03 0.423806 0.996E-02 0.004917 0.816E-04 11543.6966
39 -295.536648 0.858E-03 0.423418 0.971E-02 0.004919 0.795E-04 11605.8707
40 -295.536800 0.850E-03 0.425164 0.960E-02 0.004933 0.789E-04 11692.0337
41 -295.536753 0.830E-03 0.424621 0.937E-02 0.004929 0.770E-04 11860.1283
42 -295.536678 0.813E-03 0.423891 0.918E-02 0.004921 0.756E-04 11964.9729
43 -295.536688 0.794E-03 0.424138 0.896E-02 0.004920 0.738E-04 12165.7517
44 -295.536833 0.789E-03 0.425476 0.886E-02 0.004936 0.738E-04 12208.3229
45 -295.536881 0.773E-03 0.425986 0.867E-02 0.004941 0.723E-04 12349.1557
46 -295.536886 0.756E-03 0.426276 0.849E-02 0.004939 0.707E-04 12366.6994
47 -295.536867 0.740E-03 0.425919 0.831E-02 0.004938 0.692E-04 12553.2050
48 -295.536751 0.733E-03 0.424339 0.828E-02 0.004930 0.681E-04 12605.7167
49 -295.536664 0.723E-03 0.423285 0.818E-02 0.004922 0.671E-04 12689.5059
50 -295.536741 0.712E-03 0.424213 0.807E-02 0.004929 0.661E-04 12815.8084
51 -295.536742 0.698E-03 0.424024 0.791E-02 0.004931 0.648E-04 12909.2441
52 -295.536858 0.695E-03 0.425257 0.786E-02 0.004942 0.645E-04 12963.7381
53 -295.536829 0.682E-03 0.424883 0.772E-02 0.004940 0.633E-04 13005.9036
54 -295.536906 0.674E-03 0.425700 0.761E-02 0.004948 0.626E-04 13077.3920
55 -295.536793 0.670E-03 0.424492 0.757E-02 0.004937 0.622E-04 13132.8697
56 -295.536883 0.664E-03 0.425572 0.751E-02 0.004944 0.616E-04 13170.2579
57 -295.536791 0.658E-03 0.424636 0.743E-02 0.004935 0.612E-04 13177.2272
58 -295.536814 0.647E-03 0.424996 0.731E-02 0.004936 0.602E-04 13248.0940
59 -295.536807 0.636E-03 0.424755 0.719E-02 0.004937 0.592E-04 13261.6959
60 -295.536729 0.630E-03 0.424059 0.710E-02 0.004928 0.588E-04 13300.9137
61 -295.536655 0.624E-03 0.423298 0.703E-02 0.004921 0.583E-04 13345.3311
62 -295.536556 0.622E-03 0.422156 0.701E-02 0.004912 0.580E-04 13419.4711
63 -295.536572 0.612E-03 0.422496 0.690E-02 0.004913 0.570E-04 13493.9821
64 -295.536497 0.607E-03 0.421858 0.682E-02 0.004904 0.568E-04 13517.3484
67 -295.536581 0.593E-03 0.423244 0.668E-02 0.004908 0.552E-04 13577.0350
68 -295.536456 0.597E-03 0.421879 0.672E-02 0.004896 0.557E-04 13628.3742
69 -295.536522 0.592E-03 0.422479 0.665E-02 0.004903 0.553E-04 13689.1310
71 -295.536600 0.577E-03 0.423432 0.649E-02 0.004910 0.539E-04 13796.7607
73 -295.536681 0.567E-03 0.424424 0.638E-02 0.004916 0.528E-04 13836.9486
74 -295.536639 0.561E-03 0.423998 0.631E-02 0.004912 0.523E-04 13916.8664
75 -295.536519 0.566E-03 0.422570 0.639E-02 0.004902 0.526E-04 13968.3182
76 -295.536699 0.587E-03 0.424427 0.657E-02 0.004920 0.548E-04 14008.4115
77 -295.536806 0.589E-03 0.425640 0.660E-02 0.004929 0.549E-04 14082.8370
78 -295.536843 0.583E-03 0.425975 0.652E-02 0.004933 0.544E-04 14136.5371
80 -295.536965 0.574E-03 0.427170 0.641E-02 0.004946 0.537E-04 14201.2380
81 -295.536966 0.566E-03 0.427064 0.633E-02 0.004947 0.530E-04 14264.7481
82 -295.537034 0.564E-03 0.428061 0.633E-02 0.004951 0.526E-04 14305.5406
84 -295.537051 0.550E-03 0.428397 0.618E-02 0.004951 0.513E-04 14370.5901
85 -295.537002 0.546E-03 0.427882 0.613E-02 0.004946 0.510E-04 14432.6139
86 -295.537131 0.555E-03 0.429233 0.621E-02 0.004959 0.519E-04 14533.2455
87 -295.537109 0.549E-03 0.428798 0.615E-02 0.004958 0.513E-04 14543.6482
89 -295.537262 0.553E-03 0.430651 0.623E-02 0.004971 0.513E-04 14626.1375
90 -295.537209 0.549E-03 0.430031 0.620E-02 0.004967 0.509E-04 14641.3057
91 -295.537220 0.543E-03 0.430227 0.613E-02 0.004967 0.504E-04 14714.5779
92 -295.537249 0.538E-03 0.430570 0.607E-02 0.004969 0.499E-04 14774.2487
93 -295.537318 0.537E-03 0.431513 0.608E-02 0.004974 0.496E-04 14812.0897
94 -295.537308 0.531E-03 0.431347 0.602E-02 0.004973 0.491E-04 14838.1919
95 -295.537412 0.536E-03 0.432553 0.608E-02 0.004983 0.494E-04 14850.8107
96 -295.537410 0.531E-03 0.432506 0.602E-02 0.004982 0.489E-04 14885.1525
97 -295.537445 0.526E-03 0.432916 0.597E-02 0.004985 0.485E-04 14985.7395
98 -295.537397 0.523E-03 0.432319 0.594E-02 0.004982 0.481E-04 15017.2631
100 -295.537209 0.532E-03 0.430145 0.604E-02 0.004965 0.488E-04 15054.5771
103 -295.537233 0.530E-03 0.430419 0.602E-02 0.004967 0.487E-04 15169.8410
104 -295.537125 0.537E-03 0.429214 0.609E-02 0.004958 0.493E-04 15226.9779
105 -295.537131 0.532E-03 0.429235 0.603E-02 0.004958 0.489E-04 15294.3614
106 -295.537100 0.528E-03 0.428845 0.599E-02 0.004956 0.485E-04 15338.1415
109 -295.537237 0.522E-03 0.430472 0.592E-02 0.004968 0.479E-04 15380.7392
110 -295.537206 0.519E-03 0.430119 0.588E-02 0.004965 0.476E-04 15402.1340
111 -295.537167 0.515E-03 0.429708 0.584E-02 0.004961 0.473E-04 15462.4031
112 -295.537193 0.511E-03 0.429860 0.579E-02 0.004965 0.471E-04 15505.7187
113 -295.537251 0.512E-03 0.430492 0.579E-02 0.004970 0.472E-04 15575.9104
114 -295.537259 0.508E-03 0.430551 0.574E-02 0.004971 0.468E-04 15628.9426
115 -295.537319 0.507E-03 0.431255 0.573E-02 0.004976 0.466E-04 15671.5179
117 -295.537411 0.504E-03 0.432291 0.571E-02 0.004984 0.463E-04 15691.9179
118 -295.537485 0.505E-03 0.433158 0.573E-02 0.004991 0.463E-04 15726.5373
120 -295.537392 0.503E-03 0.432042 0.571E-02 0.004983 0.461E-04 15793.9390
122 -295.537443 0.497E-03 0.432610 0.564E-02 0.004987 0.456E-04 15860.7708
123 -295.537443 0.493E-03 0.432615 0.559E-02 0.004988 0.452E-04 15941.0839
124 -295.537463 0.490E-03 0.432907 0.556E-02 0.004989 0.449E-04 16004.6389
125 -295.537463 0.486E-03 0.432844 0.551E-02 0.004989 0.445E-04 16062.9424
126 -295.537435 0.483E-03 0.432592 0.547E-02 0.004986 0.442E-04 16132.7059
127 -295.537436 0.479E-03 0.432664 0.543E-02 0.004986 0.439E-04 16169.2534
128 -295.537486 0.478E-03 0.433193 0.541E-02 0.004991 0.438E-04 16233.2909
131 -295.537419 0.475E-03 0.432402 0.538E-02 0.004985 0.436E-04 16298.1147
133 -295.537422 0.474E-03 0.432579 0.538E-02 0.004984 0.434E-04 16334.8482
134 -295.537408 0.471E-03 0.432402 0.534E-02 0.004983 0.430E-04 16367.7359
135 -295.537425 0.468E-03 0.432521 0.531E-02 0.004985 0.428E-04 16403.2130
136 -295.537426 0.464E-03 0.432624 0.527E-02 0.004984 0.425E-04 16445.8687
137 -295.537452 0.462E-03 0.432955 0.524E-02 0.004986 0.422E-04 16513.3446
138 -295.537424 0.459E-03 0.432669 0.521E-02 0.004983 0.420E-04 16572.2979
141 -295.537416 0.450E-03 0.432627 0.510E-02 0.004982 0.412E-04 16630.9503
142 -295.537393 0.447E-03 0.432346 0.507E-02 0.004980 0.410E-04 16682.7700
143 -295.537484 0.453E-03 0.433482 0.516E-02 0.004988 0.414E-04 16740.0677
144 -295.537481 0.450E-03 0.433555 0.513E-02 0.004987 0.411E-04 16789.6084
145 -295.537464 0.448E-03 0.433346 0.510E-02 0.004985 0.408E-04 16794.2320
147 -295.537460 0.442E-03 0.433314 0.502E-02 0.004984 0.403E-04 16874.6859
148 -295.537422 0.440E-03 0.432881 0.501E-02 0.004981 0.402E-04 16905.7095
149 -295.537410 0.437E-03 0.432923 0.497E-02 0.004979 0.400E-04 16961.6722
151 -295.537427 0.434E-03 0.433101 0.493E-02 0.004980 0.397E-04 17025.8256
152 -295.537400 0.431E-03 0.432844 0.491E-02 0.004978 0.395E-04 17074.7047
153 -295.537459 0.433E-03 0.433424 0.491E-02 0.004983 0.397E-04 17138.2016
154 -295.537461 0.430E-03 0.433431 0.488E-02 0.004984 0.394E-04 17209.9699
155 -295.537564 0.437E-03 0.434593 0.497E-02 0.004993 0.399E-04 17289.0214
156 -295.537566 0.434E-03 0.434667 0.494E-02 0.004994 0.397E-04 17311.7252
157 -295.537528 0.433E-03 0.434211 0.493E-02 0.004990 0.395E-04 17364.3872
158 -295.537517 0.430E-03 0.434092 0.490E-02 0.004989 0.393E-04 17371.9286
159 -295.537494 0.428E-03 0.433808 0.488E-02 0.004987 0.391E-04 17410.8712
160 -295.537505 0.426E-03 0.433868 0.485E-02 0.004989 0.389E-04 17486.0330
161 -295.537523 0.424E-03 0.434062 0.482E-02 0.004990 0.387E-04 17509.3663
162 -295.537503 0.421E-03 0.433799 0.480E-02 0.004989 0.385E-04 17540.4143
163 -295.537470 0.420E-03 0.433417 0.478E-02 0.004986 0.384E-04 17580.0589
165 -295.537521 0.422E-03 0.434050 0.482E-02 0.004990 0.384E-04 17661.2915
167 -295.537497 0.420E-03 0.433806 0.479E-02 0.004987 0.382E-04 17699.9236
168 -295.537486 0.417E-03 0.433723 0.477E-02 0.004986 0.380E-04 17708.6463
169 -295.537486 0.415E-03 0.433769 0.474E-02 0.004986 0.377E-04 17794.2355
170 -295.537516 0.413E-03 0.434093 0.472E-02 0.004989 0.376E-04 17855.8058
171 -295.537523 0.411E-03 0.434145 0.469E-02 0.004989 0.374E-04 17878.0700
172 -295.537537 0.409E-03 0.434332 0.467E-02 0.004990 0.372E-04 17962.6338
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1855 -295.537352 0.116E-03 0.432349 0.133E-02 0.004971 0.105E-04 33300.4512
1863 -295.537376 0.116E-03 0.432610 0.133E-02 0.004973 0.105E-04 33324.3479
1868 -295.537369 0.116E-03 0.432526 0.133E-02 0.004972 0.105E-04 33340.2589
1871 -295.537374 0.116E-03 0.432580 0.133E-02 0.004973 0.105E-04 33370.0118
1877 -295.537369 0.115E-03 0.432529 0.132E-02 0.004972 0.104E-04 33372.2319
1893 -295.537368 0.115E-03 0.432504 0.132E-02 0.004972 0.104E-04 33376.2770
1896 -295.537363 0.115E-03 0.432451 0.132E-02 0.004972 0.104E-04 33384.1950
1897 -295.537359 0.115E-03 0.432404 0.132E-02 0.004971 0.104E-04 33428.6877
1900 -295.537360 0.115E-03 0.432407 0.131E-02 0.004971 0.104E-04 33448.8728
1906 -295.537361 0.115E-03 0.432424 0.131E-02 0.004972 0.104E-04 33472.9467
1923 -295.537343 0.114E-03 0.432238 0.130E-02 0.004970 0.103E-04 33482.3146
1935 -295.537324 0.113E-03 0.432054 0.130E-02 0.004968 0.103E-04 33500.8764
1951 -295.537333 0.113E-03 0.432166 0.129E-02 0.004969 0.102E-04 33534.2996
2004 -295.537315 0.111E-03 0.431936 0.127E-02 0.004967 0.101E-04 33547.3520
2007 -295.537319 0.111E-03 0.431978 0.127E-02 0.004967 0.101E-04 33580.8250
2015 -295.537323 0.111E-03 0.432044 0.127E-02 0.004968 0.100E-04 33601.5423
2024 -295.537323 0.111E-03 0.432042 0.127E-02 0.004968 0.100E-04 33617.8000
2045 -295.537323 0.110E-03 0.432050 0.126E-02 0.004968 0.994E-05 33640.4617
2052 -295.537319 0.109E-03 0.431992 0.125E-02 0.004967 0.992E-05 33643.0910
2065 -295.537305 0.109E-03 0.431838 0.125E-02 0.004966 0.988E-05 33654.1024
2085 -295.537320 0.109E-03 0.432017 0.125E-02 0.004967 0.985E-05 33683.4749
2087 -295.537323 0.109E-03 0.432054 0.125E-02 0.004968 0.985E-05 33691.1357
2092 -295.537315 0.109E-03 0.431977 0.124E-02 0.004967 0.984E-05 33692.5306
2093 -295.537320 0.109E-03 0.432035 0.125E-02 0.004967 0.985E-05 33706.0352
2128 -295.537317 0.107E-03 0.432001 0.123E-02 0.004967 0.971E-05 33734.7113
2146 -295.537331 0.107E-03 0.432153 0.122E-02 0.004968 0.967E-05 33779.2599
2177 -295.537325 0.106E-03 0.432084 0.122E-02 0.004968 0.961E-05 33816.3790
2179 -295.537320 0.106E-03 0.432023 0.122E-02 0.004967 0.960E-05 33822.0217
2213 -295.537307 0.105E-03 0.431875 0.121E-02 0.004966 0.953E-05 33841.9194
2220 -295.537305 0.105E-03 0.431867 0.120E-02 0.004966 0.950E-05 33848.2369
2232 -295.537304 0.105E-03 0.431876 0.120E-02 0.004966 0.947E-05 33867.8098
2255 -295.537314 0.104E-03 0.432001 0.119E-02 0.004966 0.942E-05 33891.9136
2285 -295.537312 0.103E-03 0.431968 0.118E-02 0.004966 0.934E-05 33948.2141
2316 -295.537315 0.103E-03 0.432004 0.118E-02 0.004967 0.930E-05 33965.6604
2321 -295.537318 0.103E-03 0.432043 0.118E-02 0.004967 0.929E-05 33988.8213
2343 -295.537325 0.102E-03 0.432138 0.117E-02 0.004967 0.923E-05 33995.3568
2350 -295.537326 0.102E-03 0.432140 0.117E-02 0.004967 0.921E-05 34020.2639
2367 -295.537325 0.101E-03 0.432128 0.116E-02 0.004967 0.919E-05 34057.4792
2426 -295.537305 0.992E-04 0.431939 0.114E-02 0.004965 0.898E-05 34109.8344
2430 -295.537307 0.990E-04 0.431953 0.114E-02 0.004966 0.896E-05 34121.7429
2448 -295.537304 0.985E-04 0.431916 0.113E-02 0.004965 0.892E-05 34139.2039
2466 -295.537315 0.983E-04 0.432044 0.113E-02 0.004966 0.890E-05 34155.2592
2484 -295.537313 0.982E-04 0.432030 0.113E-02 0.004966 0.890E-05 34176.5361
2493 -295.537313 0.979E-04 0.432019 0.112E-02 0.004966 0.887E-05 34179.8752
2512 -295.537311 0.975E-04 0.432009 0.112E-02 0.004966 0.884E-05 34181.9786
2523 -295.537306 0.973E-04 0.431950 0.112E-02 0.004965 0.882E-05 34214.7192
2526 -295.537305 0.972E-04 0.431944 0.111E-02 0.004965 0.881E-05 34230.3525
2569 -295.537310 0.961E-04 0.432023 0.110E-02 0.004966 0.872E-05 34238.8928
2570 -295.537307 0.961E-04 0.431995 0.110E-02 0.004965 0.872E-05 34271.8158
2579 -295.537298 0.959E-04 0.431887 0.110E-02 0.004965 0.870E-05 34278.9717
2593 -295.537295 0.957E-04 0.431842 0.110E-02 0.004964 0.868E-05 34303.9543
2596 -295.537294 0.956E-04 0.431828 0.110E-02 0.004964 0.868E-05 34316.4926
2606 -295.537290 0.954E-04 0.431760 0.109E-02 0.004964 0.866E-05 34326.3175
2627 -295.537297 0.951E-04 0.431848 0.109E-02 0.004965 0.863E-05 34350.7342
2631 -295.537298 0.949E-04 0.431874 0.109E-02 0.004965 0.861E-05 34356.9092
2659 -295.537302 0.947E-04 0.431904 0.108E-02 0.004965 0.860E-05 34373.7704
2674 -295.537303 0.947E-04 0.431907 0.108E-02 0.004965 0.859E-05 34401.9274
2710 -295.537322 0.935E-04 0.432090 0.107E-02 0.004967 0.849E-05 34430.0083
2717 -295.537320 0.934E-04 0.432053 0.107E-02 0.004967 0.848E-05 34436.1760
2738 -295.537316 0.930E-04 0.432001 0.106E-02 0.004967 0.845E-05 34485.1359
2758 -295.537324 0.927E-04 0.432109 0.106E-02 0.004968 0.842E-05 34495.2385
2779 -295.537326 0.924E-04 0.432134 0.106E-02 0.004968 0.839E-05 34512.8431
2784 -295.537317 0.923E-04 0.432032 0.106E-02 0.004967 0.838E-05 34524.0318
2798 -295.537322 0.921E-04 0.432067 0.106E-02 0.004968 0.837E-05 34546.0378
2824 -295.537306 0.919E-04 0.431868 0.105E-02 0.004966 0.834E-05 34560.6291
2848 -295.537307 0.913E-04 0.431877 0.105E-02 0.004966 0.829E-05 34592.5055
2855 -295.537305 0.911E-04 0.431859 0.104E-02 0.004966 0.828E-05 34614.8107
2885 -295.537310 0.907E-04 0.431891 0.104E-02 0.004967 0.824E-05 34632.9358
2886 -295.537309 0.907E-04 0.431876 0.104E-02 0.004967 0.824E-05 34718.2637
2984 -295.537289 0.891E-04 0.431663 0.102E-02 0.004965 0.809E-05 34720.5996
2999 -295.537291 0.887E-04 0.431686 0.102E-02 0.004965 0.806E-05 34722.2985
3002 -295.537291 0.887E-04 0.431683 0.102E-02 0.004965 0.806E-05 34727.0645
3006 -295.537296 0.886E-04 0.431745 0.102E-02 0.004966 0.805E-05 34728.7416
3010 -295.537299 0.886E-04 0.431770 0.101E-02 0.004966 0.805E-05 34730.9730
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.966354822483947E-003
-------
.. >>>>> [ RES MEM : 31.318027 GB ] [ VIRT MEM : 47.288845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216201.418635 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41942962
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.318027 GB ] [ VIRT MEM : 47.288845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216202.391185 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41942962
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9626434700387464
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.49195093
# PT2 -0.04535431 0.00008843
# rPT2 -0.04513018 0.00008799
#
# E+PT2 -295.53730524 0.00008843
# E+rPT2 -295.53708111 0.00008799
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 3.291501612856657E-003
E = -295.491950932581
Variance = 0.431848314462545 +/- 1.012468512253519E-003
PT norm = 7.047236921293300E-002 +/- 5.699478331838697E-005
PT2 = -4.535430877662894E-002 +/- 8.843020193559579E-005
rPT2 = -4.513017630788273E-002 +/- 8.799319649981318E-005
E+PT2 = -295.537305241357 +/- 8.843020193559579E-005
E+rPT2 = -295.537081108889 +/- 8.799319649981318E-005
-----
Energy components
=================
State 1
---------
Vnn = 212.857674383018
Ven = -1115.79441013959
Vee = 312.202480961450
Vecp = 0.000000000000000E+000
T = 295.242303862543
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0526 -295.57047553
-0.0604 -295.57150540
-0.0687 -295.57103494
-0.0770 -295.57146567
-0.0856 -295.57141819
-0.0944 -295.57135675
-0.1036 -295.57129295
=========== ===================
* Number of unique alpha determinants 3006101
* Number of unique beta determinants 3006453
.. >>>>> [ RES MEM : 46.591927 GB ] [ VIRT MEM : 67.988171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 220932.340375 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 128
* Memory(Gb) 133.2808170244098
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -295.4919509325 0.003292 0.132E-02
1 -295.5031571863 0.002722 0.141E-03
2 -295.5034855587 0.002818 0.172E-04
3 -295.5035364305 0.002851 0.242E-05
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