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Ec/pyrazine/cc-pvdz/pyrazine.fci.out
Mickaël Véril a7e7f6fd1e Update outputs
2020-11-12 11:07:54 +01:00

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Date: 10/11/2020 10:00:23
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : pyrazine
Task server running : tcp://172.28.1.81:41279
* mo_num 104
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010857 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036775 s ] [ CPU TIME: 2.390214 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010857 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.046972 s ] [ CPU TIME: 3.032025 s ] <<<<< ..
* N_int 2
MO map initialized: 14908530
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011063 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049828 s ] [ CPU TIME: 3.212144 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011063 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051559 s ] [ CPU TIME: 3.321442 s ] <<<<< ..
AO map initialized : 18638565
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011406 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065306 s ] [ CPU TIME: 4.178215 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011440 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068571 s ] [ CPU TIME: 4.387444 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011471 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073846 s ] [ CPU TIME: 4.695299 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011517 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.078182 s ] [ CPU TIME: 4.945773 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.082527 s ] [ CPU TIME: 5.243693 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011684 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083800 s ] [ CPU TIME: 5.333112 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013161 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.221028 s ] [ CPU TIME: 13.773482 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013294 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.224928 s ] [ CPU TIME: 14.031821 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228151 s ] [ CPU TIME: 14.246471 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013329 GB ] [ VIRT MEM : 5.010494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.231003 s ] [ CPU TIME: 14.436860 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.128146 0.695926
C 6.000000 0.000000 -1.128146 0.695926
C 6.000000 0.000000 1.128146 -0.695926
C 6.000000 0.000000 -1.128146 -0.695926
N 7.000000 0.000000 0.000000 1.410893
N 7.000000 0.000000 0.000000 -1.410893
H 1.000000 0.000000 2.057184 1.244806
H 1.000000 0.000000 -2.057184 1.244806
H 1.000000 0.000000 2.057184 -1.244806
H 1.000000 0.000000 -2.057184 -1.244806
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 112.418842315674 MB
Number of AO integrals : 9711827
cpu time : 367.746023000000 s
wall time : 5.96179509162903 s ( x 61.6837743243395 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.128418 GB ] [ VIRT MEM : 5.191448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.084492 s ] [ CPU TIME: 373.558628 s ] <<<<< ..
Buffers : 39.22267 MB / core
11.81818 % in 5.71488809585571 s 282.050682067871 MB
Molecular integrals provided:
Size of MO map 283.761840820312 MB
Number of MO integrals: 14812916
cpu time : 479.607392000000 s
wall time : 8.34162902832031 s ( x 57.4956510738736 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.026543 GB ] [ VIRT MEM : 6.168655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.438974 s ] [ CPU TIME: 856.235366 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.026543 GB ] [ VIRT MEM : 6.168655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.516849 s ] [ CPU TIME: 861.595772 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.027252 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.584264 s ] [ CPU TIME: 865.251687 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.027252 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.584946 s ] [ CPU TIME: 865.252166 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.030270 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.599235 s ] [ CPU TIME: 865.257468 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.030479 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.788854 s ] [ CPU TIME: 868.359803 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.030479 GB ] [ VIRT MEM : 6.172565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.789697 s ] [ CPU TIME: 868.418511 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.031178 GB ] [ VIRT MEM : 6.175552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.791046 s ] [ CPU TIME: 868.505675 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.048344 GB ] [ VIRT MEM : 6.199013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.794484 s ] [ CPU TIME: 868.741552 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.048344 GB ] [ VIRT MEM : 6.199013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.795211 s ] [ CPU TIME: 868.792144 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.048344 GB ] [ VIRT MEM : 6.199013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.796770 s ] [ CPU TIME: 868.900015 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.048344 GB ] [ VIRT MEM : 6.199013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.797515 s ] [ CPU TIME: 868.952049 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.053082 GB ] [ VIRT MEM : 8.091599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.558542 s ] [ CPU TIME: 912.798073 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 2.053082 GB ] [ VIRT MEM : 8.091599 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.584303 s ] [ CPU TIME: 913.316248 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.055885 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.658001 s ] [ CPU TIME: 916.046545 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.055885 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.659200 s ] [ CPU TIME: 916.130870 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.056122 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.695203 s ] [ CPU TIME: 917.521443 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.056122 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.709833 s ] [ CPU TIME: 918.543723 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.725019 s ] [ CPU TIME: 919.608259 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.725787 s ] [ CPU TIME: 919.662520 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.743266 s ] [ CPU TIME: 920.883304 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.744077 s ] [ CPU TIME: 920.940491 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.744418 s ] [ CPU TIME: 920.964866 s ] <<<<< ..
* Nuclear repulsion energy 209.0820443771775
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.056313 GB ] [ VIRT MEM : 8.157818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.758138 s ] [ CPU TIME: 921.922922 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.061424 GB ] [ VIRT MEM : 8.160805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.767297 s ] [ CPU TIME: 922.568808 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.061424 GB ] [ VIRT MEM : 8.160805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.768086 s ] [ CPU TIME: 922.624346 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.061424 GB ] [ VIRT MEM : 8.160805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.783427 s ] [ CPU TIME: 923.696829 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.062809 GB ] [ VIRT MEM : 8.160805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.819845 s ] [ CPU TIME: 926.276757 s ] <<<<< ..
* Energy of state 1 -262.7030109449984
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 8.165562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.325645 s ] [ CPU TIME: 941.395970 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.063114 GB ] [ VIRT MEM : 8.165562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.326536 s ] [ CPU TIME: 941.461238 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.063332 GB ] [ VIRT MEM : 8.172459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.327872 s ] [ CPU TIME: 941.548124 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.063332 GB ] [ VIRT MEM : 8.172459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.328259 s ] [ CPU TIME: 941.576231 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 2.063332 GB ] [ VIRT MEM : 8.172459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.328653 s ] [ CPU TIME: 941.603902 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7030109449984
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 98
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.065533 GB ] [ VIRT MEM : 8.180195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.382074 s ] [ CPU TIME: 944.630047 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.065983 GB ] [ VIRT MEM : 8.180195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.214014 s ] [ CPU TIME: 957.498676 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.066761 GB ] [ VIRT MEM : 8.180195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.220861 s ] [ CPU TIME: 957.966854 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.066807 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.185792 s ] [ CPU TIME: 972.523840 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2017662812238677E-11
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.70301094
# PT2 -1.03067236 0.00000000
# rPT2 -0.67614967 0.00000000
#
# E+PT2 -263.73368331 0.00000000
# E+rPT2 -263.37916062 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -262.703010944998
Variance = 2.74566610996769
PT norm = 0.724103414575294
PT2 = -1.03067236225199
rPT2 = -0.676149673960120
E+PT2 = -263.733683307250 +/- 0.000000000000000E+000
E+rPT2 = -263.379160618959 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.066807 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.187721 s ] [ CPU TIME: 972.658572 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 209.082044377177
Ven = -1031.50467890077
Vee = 297.299907093236
Vecp = 0.000000000000000E+000
T = 262.419716485362
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.068214 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.239095 s ] [ CPU TIME: 976.192037 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.068214 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.242287 s ] [ CPU TIME: 976.406256 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.068214 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.245430 s ] [ CPU TIME: 976.618964 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.068451 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.270304 s ] [ CPU TIME: 978.340590 s ] <<<<< ..
* Energy of state 1 -262.7320027751085
* S^2 of state 1 0.2922138596943741E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.068623 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.338456 s ] [ CPU TIME: 983.101630 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.068623 GB ] [ VIRT MEM : 8.180202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.338818 s ] [ CPU TIME: 983.127412 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7320027751085
.. >>>>> [ RES MEM : 2.072144 GB ] [ VIRT MEM : 8.183189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.345835 s ] [ CPU TIME: 983.623891 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.072144 GB ] [ VIRT MEM : 8.183189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.346200 s ] [ CPU TIME: 983.650089 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5893142335116864E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -263.6890562710 0.00 2.6975369516 0.4249720864 0.5619
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.075081 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.927055 s ] [ CPU TIME: 999.319365 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 2.075081 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.927424 s ] [ CPU TIME: 999.345715 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4138016198551913E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.73200278
# PT2 -0.95705350 0.00000000
# rPT2 -0.67162964 0.00000000
#
# E+PT2 -263.68905627 0.00000000
# E+rPT2 -263.40363242 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.922138596943741E-002
E = -262.732002775109
Variance = 2.69753695160345
PT norm = 0.651898831391248
PT2 = -0.957053495844481
rPT2 = -0.671629644537798
E+PT2 = -263.689056270953 +/- 0.000000000000000E+000
E+rPT2 = -263.403632419646 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.45226173843
Vee = 297.204966277556
Vecp = 0.000000000000000E+000
T = 262.433248308590
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6761 -267.03988901
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.075100 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.967211 s ] [ CPU TIME: 1002.074520 s ] <<<<< ..
* Energy of state 1 -262.7464378198102
* S^2 of state 1 0.1603658740007441E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.075268 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.581630 s ] [ CPU TIME: 1021.024459 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.075268 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.582003 s ] [ CPU TIME: 1021.051936 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7464378198102
.. >>>>> [ RES MEM : 2.075268 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.586446 s ] [ CPU TIME: 1021.365977 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.075268 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.586815 s ] [ CPU TIME: 1021.392166 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5947294458746910E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -263.6692234539 0.00 2.6696871549 0.3860518579 0.5728
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.075294 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.176462 s ] [ CPU TIME: 1039.892141 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 2.075294 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.176818 s ] [ CPU TIME: 1039.917954 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6123425856532375E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.74643782
# PT2 -0.92278563 0.00000000
# rPT2 -0.66576559 0.00000000
#
# E+PT2 -263.66922345 0.00000000
# E+rPT2 -263.41220341 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.603658740007441E-002
E = -262.746437819810
Variance = 2.66968715489448
PT norm = 0.621330715379151
PT2 = -0.922785634064739
rPT2 = -0.665765590820278
E+PT2 = -263.669223453875 +/- 0.000000000000000E+000
E+rPT2 = -263.412203410630 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.43372619341
Vee = 297.159427806879
Vecp = 0.000000000000000E+000
T = 262.445816189539
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6716 -264.38529662
-0.6761 -265.47811826
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.075336 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.506259 s ] [ CPU TIME: 1056.252606 s ] <<<<< ..
* Energy of state 1 -262.7614210696878
* S^2 of state 1 0.1451999472601765E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 12
* Number of unique alpha determinants 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.075432 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.554391 s ] [ CPU TIME: 1059.649927 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.075432 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.554769 s ] [ CPU TIME: 1059.677153 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7614210696878
.. >>>>> [ RES MEM : 2.075432 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.559091 s ] [ CPU TIME: 1059.987085 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.075432 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.559453 s ] [ CPU TIME: 1060.013556 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6055598706007003E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -263.6509828090 0.00 2.6353672005 0.3583601644 0.6399
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.076180 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.216392 s ] [ CPU TIME: 1083.734361 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 2.076180 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.216776 s ] [ CPU TIME: 1083.761331 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8188841105020914E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.76142107
# PT2 -0.88956174 0.00000000
# rPT2 -0.65487914 0.00000000
#
# E+PT2 -263.65098281 0.00000000
# E+rPT2 -263.41630021 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.451999472601765E-002
E = -262.761421069688
Variance = 2.63536720047122
PT norm = 0.598631910599668
PT2 = -0.889561739351719
rPT2 = -0.654879142272527
E+PT2 = -263.650982809040 +/- 0.000000000000000E+000
E+rPT2 = -263.416300211960 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.44740433828
Vee = 297.128309485235
Vecp = 0.000000000000000E+000
T = 262.475629406179
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6658 -263.66274511
-0.6716 -263.88111482
-0.6761 -264.42288682
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.077423 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.271040 s ] [ CPU TIME: 1087.528242 s ] <<<<< ..
* Energy of state 1 -262.7726904895443
* S^2 of state 1 0.9733856834057877E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.077488 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.484046 s ] [ CPU TIME: 1102.372445 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.077488 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.484425 s ] [ CPU TIME: 1102.399743 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7726904895443
.. >>>>> [ RES MEM : 2.077488 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.488993 s ] [ CPU TIME: 1102.722597 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.077488 GB ] [ VIRT MEM : 8.185459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.489368 s ] [ CPU TIME: 1102.749553 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6272207200527191E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -263.6408912285 0.00 2.6096427035 0.3426342719 0.7948
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.077866 GB ] [ VIRT MEM : 8.185600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.302206 s ] [ CPU TIME: 1141.474511 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 2.077866 GB ] [ VIRT MEM : 8.185600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.302574 s ] [ CPU TIME: 1141.498743 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9727441592242078E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.77269049
# PT2 -0.86820074 0.00000000
# rPT2 -0.64663979 0.00000000
#
# E+PT2 -263.64089123 0.00000000
# E+rPT2 -263.41933028 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 9.733856834057877E-003
E = -262.772690489544
Variance = 2.60964270354358
PT norm = 0.585349700503904
PT2 = -0.868200738995741
rPT2 = -0.646639786559337
E+PT2 = -263.640891228540 +/- 0.000000000000000E+000
E+rPT2 = -263.419330276104 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.52642339855
Vee = 297.161334271540
Vecp = 0.000000000000000E+000
T = 262.510354260284
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6549 -263.65713528
-0.6658 -263.66042792
-0.6716 -263.79349715
-0.6761 -264.14720317
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.078506 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.350756 s ] [ CPU TIME: 1144.725107 s ] <<<<< ..
* Energy of state 1 -262.7858938813451
* S^2 of state 1 0.1101473999796406E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 41
* Number of unique alpha determinants 41
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.078690 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.547846 s ] [ CPU TIME: 1158.335726 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.078690 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.548215 s ] [ CPU TIME: 1158.362219 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.7858938813451
.. >>>>> [ RES MEM : 2.078690 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.552815 s ] [ CPU TIME: 1158.687284 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.078690 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.553177 s ] [ CPU TIME: 1158.713316 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6705424189567566E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
5 -263.5721333059 0.731E-01 2.6117127300 0.2874398438 1.0153
77 -263.6312405894 0.00 2.5828193408 0.3255550659 1.4442
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.079899 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.051814 s ] [ CPU TIME: 1244.565540 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 2.079899 GB ] [ VIRT MEM : 8.197483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.052154 s ] [ CPU TIME: 1244.591683 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1150172178157264
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.78589388
# PT2 -0.84534671 0.00000000
# rPT2 -0.63773036 0.00000000
#
# E+PT2 -263.63124059 0.00000000
# E+rPT2 -263.42362424 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.101473999796406E-002
E = -262.785893881345
Variance = 2.58281934075533
PT norm = 0.570574329870973
PT2 = -0.845346708010944
rPT2 = -0.637730358966317
E+PT2 = -263.631240589356 +/- 0.000000000000000E+000
E+rPT2 = -263.423624240311 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.54559846738
Vee = 297.154616882492
Vecp = 0.000000000000000E+000
T = 262.523043326365
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6466 -263.73098308
-0.6549 -263.69630763
-0.6658 -263.68036760
-0.6716 -263.76376124
-0.6761 -264.01221282
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.080082 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.154672 s ] [ CPU TIME: 1251.846062 s ] <<<<< ..
* Energy of state 1 -262.8040912113599
* S^2 of state 1 0.1932637301341229E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 72
* Number of unique alpha determinants 72
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.080139 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.819007 s ] [ CPU TIME: 1267.508119 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.080139 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.819374 s ] [ CPU TIME: 1267.534757 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8040912113599
.. >>>>> [ RES MEM : 2.080139 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.823770 s ] [ CPU TIME: 1267.849962 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.080139 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.824132 s ] [ CPU TIME: 1267.876202 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7571858167648315E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4734617308 0.175 2.4096649446 0.2298512357 1.1852
154 -263.6188909065 0.00 2.5401321854 0.3056351490 2.1405
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.080498 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.983960 s ] [ CPU TIME: 1403.614004 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 2.080498 GB ] [ VIRT MEM : 8.197552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.984326 s ] [ CPU TIME: 1403.638582 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1393933486731993
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.80409121
# PT2 -0.81479970 0.00000000
# rPT2 -0.62406385 0.00000000
#
# E+PT2 -263.61889091 0.00000000
# E+rPT2 -263.42815506 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.932637301341229E-002
E = -262.804091211360
Variance = 2.54013218543395
PT norm = 0.552842788699477
PT2 = -0.814799695097009
rPT2 = -0.624063847936734
E+PT2 = -263.618890906457 +/- 0.000000000000000E+000
E+rPT2 = -263.428155059297 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.55049329544
Vee = 297.128952864832
Vecp = 0.000000000000000E+000
T = 262.535404842068
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6377 -263.63504915
-0.6466 -263.66920320
-0.6549 -263.67214496
-0.6658 -263.67101431
-0.6716 -263.72551517
-0.6761 -263.89580225
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.088142 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.082056 s ] [ CPU TIME: 1410.411785 s ] <<<<< ..
* Energy of state 1 -262.8293274666444
* S^2 of state 1 0.2629688130924816E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 127
* Number of unique alpha determinants 127
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.088280 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.135939 s ] [ CPU TIME: 1414.072977 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.088280 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.136304 s ] [ CPU TIME: 1414.099662 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8293274666444
.. >>>>> [ RES MEM : 2.088280 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.140910 s ] [ CPU TIME: 1414.429779 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.088280 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.141272 s ] [ CPU TIME: 1414.456144 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9304726123809814E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4531505751 0.176 2.4909976465 0.2046598135 1.3390
184 -263.5982623263 0.456E-02 2.4579424738 0.2800664060 2.3396
283 -263.5991108649 0.339E-02 2.4706960542 0.2791234616 3.3712
313 -263.6032613024 0.00 2.4786890380 0.2807974819 3.5633
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.088436 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.725390 s ] [ CPU TIME: 1655.125406 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 2.088436 GB ] [ VIRT MEM : 8.203167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.725763 s ] [ CPU TIME: 1655.148369 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1728999396311078
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.82932747
# PT2 -0.77393384 0.00000000
# rPT2 -0.60425934 0.00000000
#
# E+PT2 -263.60326130 0.00000000
# E+rPT2 -263.43358680 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.629688130924816E-002
E = -262.829327466644
Variance = 2.47868903803328
PT norm = 0.529903276004607
PT2 = -0.773933835710804
rPT2 = -0.604259335793177
E+PT2 = -263.603261302355 +/- 0.000000000000000E+000
E+rPT2 = -263.433586802438 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.53672053774
Vee = 297.079532738010
Vecp = 0.000000000000000E+000
T = 262.545815955911
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6241 -263.59931578
-0.6377 -263.61255705
-0.6466 -263.63297346
-0.6549 -263.64195893
-0.6658 -263.64816409
-0.6716 -263.68453547
-0.6761 -263.79681144
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.157165 s ] [ CPU TIME: 1683.160892 s ] <<<<< ..
* Energy of state 1 -262.8641621342234
* S^2 of state 1 0.3275557845160602E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 213
* Number of unique alpha determinants 212
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.786197 s ] [ CPU TIME: 1713.207933 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.786565 s ] [ CPU TIME: 1713.234427 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.8641621342234
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.791570 s ] [ CPU TIME: 1713.588218 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.099483 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.791946 s ] [ CPU TIME: 1713.614991 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1277046203613281E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.4644545708 0.137 2.3560889477 0.1888432001 1.9506
214 -263.5841644337 0.371E-02 2.3928111107 0.2498482169 2.9531
343 -263.5865614805 0.362E-02 2.4057535440 0.2503167686 3.9700
424 -263.5861607419 0.324E-02 2.4083327233 0.2498362964 4.9938
558 -263.5865084448 0.281E-02 2.4071118560 0.2501360534 5.9945
628 -263.5867924315 0.00 2.3997002178 0.2508316534 6.6119
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.100582 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.425977 s ] [ CPU TIME: 2175.039850 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 2.100582 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.426344 s ] [ CPU TIME: 2175.063586 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2181046174734604
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.86416213
# PT2 -0.72263030 0.00000000
# rPT2 -0.57771987 0.00000000
#
# E+PT2 -263.58679243 0.00000000
# E+rPT2 -263.44188200 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.275557845160602E-002
E = -262.864162134223
Variance = 2.39970021779085
PT norm = 0.500830962870112
PT2 = -0.722630297260685
rPT2 = -0.577719867668934
E+PT2 = -263.586792431484 +/- 0.000000000000000E+000
E+rPT2 = -263.441882001892 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.76163125015
Vee = 297.168573046018
Vecp = 0.000000000000000E+000
T = 262.646851692728
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6043 -263.62245463
-0.6241 -263.61339881
-0.6377 -263.61577837
-0.6466 -263.62543545
-0.6549 -263.63133869
-0.6658 -263.63649792
-0.6716 -263.65954888
=========== ===================
* Number of unique alpha determinants 363
* Number of unique beta determinants 363
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.657273 s ] [ CPU TIME: 2190.549940 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.658213 s ] [ CPU TIME: 2190.616747 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.659353 s ] [ CPU TIME: 2190.696958 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.660095 s ] [ CPU TIME: 2190.749227 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.100975 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.660433 s ] [ CPU TIME: 2190.773419 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2894476056098938E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.8642044971 0.032763 0.216E-01
2 -262.9092392270 0.041362 0.215E-02
3 -262.9098765999 0.040578 0.671E-04
4 -262.9099513910 0.041313 0.196E-05
5 -262.9099542847 0.041260 0.720E-07
6 -262.9099543742 0.041254 0.219E-08
7 -262.9099543772 0.041255 0.495E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.101807 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.774972 s ] [ CPU TIME: 2198.869276 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.101807 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.775359 s ] [ CPU TIME: 2198.897467 s ] <<<<< ..
* Energy of state 1 -262.9099543771594
* S^2 of state 1 0.4125520239143664E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.101944 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.867849 s ] [ CPU TIME: 2204.673646 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.101944 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.868221 s ] [ CPU TIME: 2204.700725 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9099543771594
.. >>>>> [ RES MEM : 2.101944 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.877824 s ] [ CPU TIME: 2205.387493 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.101944 GB ] [ VIRT MEM : 8.338509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.878204 s ] [ CPU TIME: 2205.415238 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1970378160476684E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5695266770 0.239E-03 2.2856656386 0.2178853559 2.9874
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.106739 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.554147 s ] [ CPU TIME: 2454.716905 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 2.106739 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.554520 s ] [ CPU TIME: 2454.740535 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 63
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2763543742010232
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.90995438
# PT2 -0.66004685 0.00044858
# rPT2 -0.54189014 0.00036828
#
# E+PT2 -263.57000122 0.00044858
# E+rPT2 -263.45184451 0.00036828
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 4.125520239143664E-002
E = -262.909954377159
Variance = 2.28736901522281
PT norm = 0.466953433636674
PT2 = -0.660046846856226
rPT2 = -0.541890136188608
E+PT2 = -263.570001224016 +/- 4.485811100664618E-004
E+rPT2 = -263.451844513348 +/- 3.682794334725475E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.75887172866
Vee = 297.096891169954
Vecp = 0.000000000000000E+000
T = 262.669981804368
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5777 -263.60251789
-0.6043 -263.61017281
-0.6241 -263.60935355
-0.6377 -263.61133878
-0.6466 -263.61714101
-0.6549 -263.62136890
-0.6658 -263.62546711
=========== ===================
* Number of unique alpha determinants 610
* Number of unique beta determinants 610
.. >>>>> [ RES MEM : 2.106785 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.262793 s ] [ CPU TIME: 2472.432629 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5321692675352097E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9101007156 0.041497 0.261E-01
2 -262.9673091578 0.050803 0.191E-02
3 -262.9680382315 0.049503 0.756E-04
4 -262.9681178276 0.050210 0.321E-05
5 -262.9681218824 0.050176 0.230E-06
6 -262.9681221699 0.050166 0.901E-08
7 -262.9681221828 0.050168 0.266E-09
8 -262.9681221832 0.050168 0.862E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.111282 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.334697 s ] [ CPU TIME: 2477.558483 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.111282 GB ] [ VIRT MEM : 8.366695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.335078 s ] [ CPU TIME: 2477.586456 s ] <<<<< ..
* Energy of state 1 -262.9681221831948
* S^2 of state 1 0.5016820684390765E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.110126 GB ] [ VIRT MEM : 8.362789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.455641 s ] [ CPU TIME: 2484.351594 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.110126 GB ] [ VIRT MEM : 8.362789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.456020 s ] [ CPU TIME: 2484.379600 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 83
* pt2_n_tasks_max 1
* PT2 Energy denominator -262.9681221831948
.. >>>>> [ RES MEM : 2.110126 GB ] [ VIRT MEM : 8.362789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.463707 s ] [ CPU TIME: 2484.929845 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.110126 GB ] [ VIRT MEM : 8.362789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47.464075 s ] [ CPU TIME: 2484.956828 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 83
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3356732130050659E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5539647766 0.550E-03 2.1455710733 0.1812908198 5.1279
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.135952 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.329257 s ] [ CPU TIME: 2893.247769 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 2.135952 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.329636 s ] [ CPU TIME: 2893.270740 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 83
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3482676910897987
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -262.96812218
# PT2 -0.58605331 0.00028866
# rPT2 -0.49611711 0.00024436
#
# E+PT2 -263.55417550 0.00028866
# E+rPT2 -263.46423929 0.00024436
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 5.016820684390765E-002
E = -262.968122183195
Variance = 2.14725501196199
PT norm = 0.425770124646153
PT2 = -0.586053314984913
rPT2 = -0.496117107067899
E+PT2 = -263.554175498180 +/- 2.886595807194035E-004
E+rPT2 = -263.464239290263 +/- 2.443616518364545E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.75687108223
Vee = 297.000315457506
Vecp = 0.000000000000000E+000
T = 262.706389064353
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5419 -263.59858174
-0.5777 -263.60013480
-0.6043 -263.60435954
-0.6241 -263.60509573
-0.6377 -263.60680006
-0.6466 -263.61058802
-0.6549 -263.61362743
=========== ===================
* Number of unique alpha determinants 1050
* Number of unique beta determinants 1050
.. >>>>> [ RES MEM : 2.136063 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.555995 s ] [ CPU TIME: 2908.337582 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1001660153269768E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -262.9681372551 0.050161 0.276E-01
2 -263.0364866407 0.052805 0.208E-02
3 -263.0373679288 0.050789 0.638E-04
4 -263.0374541467 0.051234 0.226E-05
5 -263.0374577712 0.051220 0.159E-06
6 -263.0374580065 0.051215 0.880E-08
7 -263.0374580193 0.051218 0.272E-09
8 -263.0374580197 0.051218 0.799E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.145222 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.632620 s ] [ CPU TIME: 2913.839144 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.145222 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.633013 s ] [ CPU TIME: 2913.868303 s ] <<<<< ..
* Energy of state 1 -263.0374580197090
* S^2 of state 1 0.5121784826435127E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.145256 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.891208 s ] [ CPU TIME: 2928.482205 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.145256 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.891597 s ] [ CPU TIME: 2928.510117 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -263.0374580197090
.. >>>>> [ RES MEM : 2.145760 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.898388 s ] [ CPU TIME: 2928.997573 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.145760 GB ] [ VIRT MEM : 8.382339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.898774 s ] [ CPU TIME: 2929.025229 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6129371523857117E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5438845743 0.111E-02 1.9828576082 0.1454455600 9.2712
9 -263.5433826787 0.527E-03 1.9777515872 0.1454748979 10.4970
10 -263.5432070695 0.527E-03 1.9765984088 0.1454383014 12.3208
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.202618 GB ] [ VIRT MEM : 8.429405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.253337 s ] [ CPU TIME: 3803.139526 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 2.202618 GB ] [ VIRT MEM : 8.429405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.253732 s ] [ CPU TIME: 3803.167229 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4311199071261531
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.03745802
# PT2 -0.50547721 0.00055073
# rPT2 -0.44131639 0.00048083
#
# E+PT2 -263.54293523 0.00055073
# E+rPT2 -263.47877441 0.00048083
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 5.121784826435127E-002
E = -263.037458019709
Variance = 1.97533599252050
PT norm = 0.381293951415319
PT2 = -0.505477212436119
rPT2 = -0.441316394299252
E+PT2 = -263.542935232145 +/- 5.507322383074114E-004
E+rPT2 = -263.478774414008 +/- 4.808271464164157E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.77734747973
Vee = 296.904030466233
Vecp = 0.000000000000000E+000
T = 262.753814616616
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4961 -263.59582742
-0.5419 -263.59694814
-0.5777 -263.59816099
-0.6043 -263.60079721
-0.6241 -263.60175061
-0.6377 -263.60312436
-0.6466 -263.60571238
=========== ===================
* Number of unique alpha determinants 1829
* Number of unique beta determinants 1829
.. >>>>> [ RES MEM : 2.203564 GB ] [ VIRT MEM : 8.429405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.319083 s ] [ CPU TIME: 3807.644105 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1910804957151413E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.0374592666 0.051217 0.277E-01
2 -263.1150316557 0.048466 0.202E-02
3 -263.1160262094 0.046452 0.603E-04
4 -263.1161203962 0.046726 0.197E-05
5 -263.1161240101 0.046672 0.136E-06
6 -263.1161242123 0.046668 0.506E-08
7 -263.1161242210 0.046671 0.122E-09
8 -263.1161242213 0.046672 0.328E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.216618 GB ] [ VIRT MEM : 8.444794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.492661 s ] [ CPU TIME: 3819.897297 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.213985 GB ] [ VIRT MEM : 8.440205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.493486 s ] [ CPU TIME: 3819.955655 s ] <<<<< ..
* Energy of state 1 -263.1161242212509
* S^2 of state 1 0.4667196775839780E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.212608 GB ] [ VIRT MEM : 8.437904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.810867 s ] [ CPU TIME: 3834.562715 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.212608 GB ] [ VIRT MEM : 8.437904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.811265 s ] [ CPU TIME: 3834.591418 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -263.1161242212509
.. >>>>> [ RES MEM : 2.207615 GB ] [ VIRT MEM : 8.433315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.821532 s ] [ CPU TIME: 3835.317844 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.207615 GB ] [ VIRT MEM : 8.433315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.821932 s ] [ CPU TIME: 3835.346238 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10717
* Number of fragmented tasks 477
* Number of threads for PT2 72
* Memory (Gb) 0.1167822659015656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5358648463 0.263E-02 1.7647666030 0.1115167974 9.0199
7 -263.5378573062 0.132E-02 1.7718811805 0.1120238466 10.8220
9 -263.5377177878 0.933E-03 1.7715914570 0.1119635734 12.5499
12 -263.5378468434 0.695E-03 1.7711534881 0.1120248546 14.0959
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.338203 GB ] [ VIRT MEM : 8.550873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.045349 s ] [ CPU TIME: 4989.476775 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 2.338203 GB ] [ VIRT MEM : 8.550873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.045758 s ] [ CPU TIME: 4989.506072 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5215457504601523
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.11612422
# PT2 -0.42142168 0.00070819
# rPT2 -0.37898076 0.00063687
#
# E+PT2 -263.53754590 0.00070819
# E+rPT2 -263.49510498 0.00063687
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.667196775839780E-002
E = -263.116124221251
Variance = 1.76906225895810
PT norm = 0.334644612222013
PT2 = -0.421421679674568
rPT2 = -0.378980755553321
E+PT2 = -263.537545900925 +/- 7.081878454161156E-004
E+rPT2 = -263.495104976804 +/- 6.368670091598862E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.74069473796
Vee = 296.775014992071
Vecp = 0.000000000000000E+000
T = 262.767511147456
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4413 -263.59438958
-0.4961 -263.59498367
-0.5419 -263.59578397
-0.5777 -263.59669047
-0.6043 -263.59843803
-0.6241 -263.59928965
-0.6377 -263.60035791
=========== ===================
* Number of unique alpha determinants 3127
* Number of unique beta determinants 3128
.. >>>>> [ RES MEM : 2.339840 GB ] [ VIRT MEM : 8.550873 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.142473 s ] [ CPU TIME: 4996.341549 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3652581945061684E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.1161288732 0.046675 0.269E-01
2 -263.2003954270 0.041668 0.176E-02
3 -263.2014091325 0.040065 0.599E-04
4 -263.2015107568 0.040162 0.152E-05
5 -263.2015136600 0.040138 0.893E-07
6 -263.2015137941 0.040128 0.356E-08
7 -263.2015138003 0.040129 0.126E-09
8 -263.2015138005 0.040129 0.485E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.357780 GB ] [ VIRT MEM : 8.574665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.528999 s ] [ CPU TIME: 5024.093874 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.349659 GB ] [ VIRT MEM : 8.560795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.530600 s ] [ CPU TIME: 5024.208893 s ] <<<<< ..
* Energy of state 1 -263.2015138005049
* S^2 of state 1 0.4012925076903609E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.346550 GB ] [ VIRT MEM : 8.553432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.993415 s ] [ CPU TIME: 5045.758504 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.346550 GB ] [ VIRT MEM : 8.553432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.993833 s ] [ CPU TIME: 5045.788675 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -263.2015138005049
.. >>>>> [ RES MEM : 2.346241 GB ] [ VIRT MEM : 8.554665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.005944 s ] [ CPU TIME: 5046.657921 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.346241 GB ] [ VIRT MEM : 8.554665 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.006354 s ] [ CPU TIME: 5046.687952 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21850
* Number of fragmented tasks 685
* Number of threads for PT2 72
* Memory (Gb) 0.2277225911617279
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5367790364 0.197E-02 1.5278976611 0.0816416420 12.1516
8 -263.5370077080 0.813E-03 1.5296417929 0.0815796515 13.5726
9 -263.5372563152 0.758E-03 1.5319663221 0.0815849544 15.2183
10 -263.5375736932 0.727E-03 1.5333615347 0.0816440380 16.4146
11 -263.5376917219 0.667E-03 1.5338337670 0.0816758420 18.4880
14 -263.5379395473 0.637E-03 1.5343313123 0.0817594951 20.1682
15 -263.5377632339 0.621E-03 1.5330508785 0.0817359290 21.4031
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.564426 GB ] [ VIRT MEM : 8.744419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.039860 s ] [ CPU TIME: 6616.739663 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 2.564426 GB ] [ VIRT MEM : 8.744419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.050814 s ] [ CPU TIME: 6617.516076 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6158274469450818
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.20151380
# PT2 -0.33640398 0.00060087
# rPT2 -0.31098178 0.00055546
#
# E+PT2 -263.53791778 0.00060087
# E+rPT2 -263.51249558 0.00055546
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.012925076903609E-002
E = -263.201513800505
Variance = 1.53435195075011
PT norm = 0.285916402040301
PT2 = -0.336403975700299
rPT2 = -0.310981778508976
E+PT2 = -263.537917776205 +/- 6.008706706468338E-004
E+rPT2 = -263.512495579014 +/- 5.554626083792379E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.76467377839
Vee = 296.662598791623
Vecp = 0.000000000000000E+000
T = 262.818516809084
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3790 -263.59202855
-0.4413 -263.59300572
-0.4961 -263.59371411
-0.5419 -263.59443482
-0.5777 -263.59518809
-0.6043 -263.59643991
-0.6241 -263.59716496
=========== ===================
* Number of unique alpha determinants 5633
* Number of unique beta determinants 5634
.. >>>>> [ RES MEM : 2.565529 GB ] [ VIRT MEM : 8.744419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.293790 s ] [ CPU TIME: 6634.749892 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7108957692980766E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2015191711 0.040122 0.233E-01
2 -263.2839228567 0.030850 0.132E-02
3 -263.2848167793 0.029672 0.503E-04
4 -263.2849074460 0.029655 0.146E-05
5 -263.2849102638 0.029620 0.114E-06
6 -263.2849104589 0.029609 0.624E-08
7 -263.2849104707 0.029610 0.225E-09
8 -263.2849104711 0.029611 0.827E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.598454 GB ] [ VIRT MEM : 8.791794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.455380 s ] [ CPU TIME: 6718.169273 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.582161 GB ] [ VIRT MEM : 8.763954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.457955 s ] [ CPU TIME: 6718.354800 s ] <<<<< ..
* Energy of state 1 -263.2849104711443
* S^2 of state 1 0.2961105597278386E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.568089 GB ] [ VIRT MEM : 8.746204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.603469 s ] [ CPU TIME: 6768.374178 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.568089 GB ] [ VIRT MEM : 8.746204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.603947 s ] [ CPU TIME: 6768.408340 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -263.2849104711443
.. >>>>> [ RES MEM : 2.567913 GB ] [ VIRT MEM : 8.746204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.618333 s ] [ CPU TIME: 6769.426744 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.567913 GB ] [ VIRT MEM : 8.746204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111.618798 s ] [ CPU TIME: 6769.459787 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 56082
* Number of fragmented tasks 12350
* Number of threads for PT2 72
* Memory (Gb) 0.4496032416820526
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5426046344 0.545E-03 1.2860712155 0.0570134204 13.8867
6 -263.5428943726 0.111E-02 1.2833056164 0.0571942462 16.5611
8 -263.5432459096 0.849E-03 1.2831554024 0.0573332649 18.6891
9 -263.5428838082 0.834E-03 1.2817464911 0.0572431377 21.0255
11 -263.5427123740 0.688E-03 1.2816518961 0.0571833685 23.9257
12 -263.5429248845 0.663E-03 1.2848772681 0.0571653037 26.5667
15 -263.5427900019 0.568E-03 1.2824362976 0.0571979722 28.0666
17 -263.5426843571 0.533E-03 1.2821108557 0.0571760959 30.6717
18 -263.5427658439 0.509E-03 1.2832875279 0.0571680898 32.1064
20 -263.5428860799 0.442E-03 1.2833118627 0.0572180061 34.6636
22 -263.5430167397 0.418E-03 1.2848557176 0.0572175398 35.9962
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.809696 GB ] [ VIRT MEM : 8.930931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.791334 s ] [ CPU TIME: 9349.428251 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 2.809696 GB ] [ VIRT MEM : 8.930931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 147.791816 s ] [ CPU TIME: 9349.462821 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7044474117992536
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.28491047
# PT2 -0.25810627 0.00041769
# rPT2 -0.24413733 0.00039508
#
# E+PT2 -263.54301674 0.00041769
# E+rPT2 -263.52904780 0.00039508
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 2.961105597278386E-002
E = -263.284910471144
Variance = 1.28485571761176
PT norm = 0.239201880856023
PT2 = -0.258106268573101
rPT2 = -0.244137331112284
E+PT2 = -263.543016739717 +/- 4.176864252112901E-004
E+rPT2 = -263.529047802257 +/- 3.950808698163554E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.81170808791
Vee = 296.560831795118
Vecp = 0.000000000000000E+000
T = 262.883921444475
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3110 -263.58950182
-0.3790 -263.59059702
-0.4413 -263.59153794
-0.4961 -263.59227324
-0.5419 -263.59295576
-0.5777 -263.59362248
-0.6043 -263.59458744
=========== ===================
* Number of unique alpha determinants 10801
* Number of unique beta determinants 10797
.. >>>>> [ RES MEM : 2.814419 GB ] [ VIRT MEM : 8.930931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.347924 s ] [ CPU TIME: 9389.211096 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1406749859452248
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.2849128394 0.029612 0.179E-01
2 -263.3546484296 0.016195 0.767E-03
3 -263.3552844696 0.015559 0.450E-04
4 -263.3553621676 0.015497 0.123E-05
5 -263.3553646456 0.015470 0.894E-07
6 -263.3553648131 0.015462 0.445E-08
7 -263.3553648223 0.015462 0.173E-09
8 -263.3553648227 0.015462 0.632E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.884109 GB ] [ VIRT MEM : 9.033482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.406928 s ] [ CPU TIME: 9680.727939 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.851135 GB ] [ VIRT MEM : 8.977810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.411951 s ] [ CPU TIME: 9681.089249 s ] <<<<< ..
* Energy of state 1 -263.3553648226637
* S^2 of state 1 0.1546211494825403E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.818577 GB ] [ VIRT MEM : 8.940697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.724298 s ] [ CPU TIME: 9730.201896 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.818577 GB ] [ VIRT MEM : 8.940697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.724830 s ] [ CPU TIME: 9730.240590 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -263.3553648226637
.. >>>>> [ RES MEM : 2.828384 GB ] [ VIRT MEM : 8.950485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.753150 s ] [ CPU TIME: 9732.273603 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 2.828384 GB ] [ VIRT MEM : 8.950485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.753717 s ] [ CPU TIME: 9732.314594 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 126500
* Number of fragmented tasks 18747
* Number of threads for PT2 72
* Memory (Gb) 0.8933645427227020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5519507178 0.302E-02 1.0797701734 0.0393376937 16.5324
4 -263.5517118688 0.204E-02 1.0739310981 0.0394765374 20.6043
5 -263.5515102258 0.157E-02 1.0731230196 0.0394181744 25.2504
7 -263.5510988868 0.116E-02 1.0665358432 0.0394747408 26.7410
8 -263.5511085333 0.999E-03 1.0663226984 0.0394631229 29.6513
9 -263.5507524243 0.950E-03 1.0642741234 0.0393941499 34.3810
11 -263.5502908738 0.842E-03 1.0603071979 0.0393600421 37.6852
12 -263.5504275370 0.810E-03 1.0616184778 0.0393654783 39.1546
13 -263.5505889272 0.762E-03 1.0624018105 0.0393938490 41.5603
14 -263.5507334765 0.720E-03 1.0623050029 0.0394563141 43.5515
15 -263.5508281478 0.676E-03 1.0639495033 0.0394532096 49.9660
19 -263.5507687398 0.596E-03 1.0631536081 0.0394535617 53.1181
20 -263.5506488090 0.578E-03 1.0622634718 0.0394383240 56.1630
22 -263.5506678716 0.550E-03 1.0618933885 0.0394461096 63.7292
25 -263.5509335733 0.466E-03 1.0635917624 0.0394923220 65.4172
27 -263.5510720055 0.442E-03 1.0648677556 0.0395030474 69.4194
28 -263.5512375490 0.457E-03 1.0657294091 0.0395379289 70.7974
29 -263.5511009128 0.462E-03 1.0645468810 0.0395234469 73.5198
30 -263.5512259834 0.464E-03 1.0652744507 0.0395451894 75.8615
31 -263.5512502337 0.449E-03 1.0656123370 0.0395426682 77.7304
32 -263.5512271554 0.435E-03 1.0648963942 0.0395547933 79.9493
33 -263.5513338201 0.464E-03 1.0651353115 0.0395896500 83.4990
34 -263.5512286923 0.463E-03 1.0645553891 0.0395698637 84.9186
36 -263.5511348240 0.449E-03 1.0633251419 0.0395735488 87.3236
37 -263.5511194769 0.437E-03 1.0630763447 0.0395728529 89.3880
39 -263.5511378366 0.423E-03 1.0632400067 0.0395712667 92.1199
40 -263.5511820168 0.405E-03 1.0634298563 0.0395766900 93.8494
41 -263.5511149842 0.401E-03 1.0633780130 0.0395535420 97.4925
43 -263.5511142368 0.382E-03 1.0634339280 0.0395552560 100.9273
44 -263.5511119786 0.374E-03 1.0633250342 0.0395550141 102.3154
45 -263.5510825151 0.366E-03 1.0632817817 0.0395444429 106.2913
47 -263.5511906412 0.317E-03 1.0639977225 0.0395583367 107.4394
48 -263.5513008250 0.329E-03 1.0649892679 0.0395698467 108.4791
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.452755 GB ] [ VIRT MEM : 9.474922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.787457 s ] [ CPU TIME: 17586.361270 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 3.452755 GB ] [ VIRT MEM : 9.474922 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.788048 s ] [ CPU TIME: 17586.403477 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7758434560770978
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.35536482
# PT2 -0.19593600 0.00032903
# rPT2 -0.18847796 0.00031650
#
# E+PT2 -263.55130082 0.00032903
# E+rPT2 -263.54384278 0.00031650
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.546211494825403E-002
E = -263.355364822664
Variance = 1.06498926790160
PT norm = 0.198921709993886
PT2 = -0.195936002312203
rPT2 = -0.188477958391042
E+PT2 = -263.551300824976 +/- 3.290283506362515E-004
E+rPT2 = -263.543842781055 +/- 3.165043230895303E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.88440100083
Vee = 296.496894878745
Vecp = 0.000000000000000E+000
T = 262.950096922246
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2441 -263.59394265
-0.3110 -263.59181995
-0.3790 -263.59164617
-0.4413 -263.59195810
-0.4961 -263.59234898
-0.5419 -263.59278893
-0.5777 -263.59325886
=========== ===================
* Number of unique beta determinants 23587
* Number of unique alpha determinants 23579
.. >>>>> [ RES MEM : 3.447926 GB ] [ VIRT MEM : 9.463745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.901527 s ] [ CPU TIME: 17737.698575 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2870893925428391
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3553653859 0.015463 0.103E-01
2 -263.3986154330 0.004378 0.282E-03
3 -263.3989831424 0.004143 0.353E-04
4 -263.3990241966 0.004123 0.202E-05
5 -263.3990276309 0.004125 0.228E-06
6 -263.3990280278 0.004125 0.130E-07
7 -263.3990280548 0.004126 0.689E-09
8 -263.3990280563 0.004126 0.333E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.584572 GB ] [ VIRT MEM : 9.667858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.870683 s ] [ CPU TIME: 18807.777094 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.518761 GB ] [ VIRT MEM : 9.557011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.879407 s ] [ CPU TIME: 18808.404917 s ] <<<<< ..
* Energy of state 1 -263.3990280563265
* S^2 of state 1 0.4126265336107376E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.447899 GB ] [ VIRT MEM : 9.483276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.714817 s ] [ CPU TIME: 18887.282956 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.447899 GB ] [ VIRT MEM : 9.483276 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.715572 s ] [ CPU TIME: 18887.336970 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -263.3990280563265
.. >>>>> [ RES MEM : 3.464634 GB ] [ VIRT MEM : 9.500805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.775245 s ] [ CPU TIME: 18891.562342 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 3.464634 GB ] [ VIRT MEM : 9.500805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 283.776000 s ] [ CPU TIME: 18891.616244 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 254563
* Number of fragmented tasks 24365
* Number of threads for PT2 72
* Memory (Gb) 1.780887144804001
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5586898528 0.109E-02 0.9358488360 0.0297030845 31.3879
4 -263.5584998465 0.758E-03 0.9354105281 0.0297320167 35.4048
5 -263.5578445104 0.103E-02 0.9329797067 0.0295608797 42.4377
6 -263.5573614986 0.975E-03 0.9286968733 0.0294825916 43.9970
7 -263.5575268160 0.834E-03 0.9302188822 0.0295030426 48.5827
8 -263.5575647668 0.719E-03 0.9314883398 0.0294782109 52.8505
9 -263.5574742020 0.690E-03 0.9285148340 0.0295076921 57.8487
10 -263.5570482682 0.755E-03 0.9235353072 0.0294933947 60.8518
11 -263.5568498586 0.711E-03 0.9223487325 0.0294509088 64.6727
12 -263.5570993487 0.696E-03 0.9239506926 0.0294874883 69.2048
14 -263.5569022939 0.639E-03 0.9217180401 0.0294974488 76.5566
15 -263.5568095177 0.637E-03 0.9224125058 0.0294489689 79.8496
17 -263.5569283938 0.600E-03 0.9230453874 0.0294825576 82.2518
18 -263.5569042067 0.566E-03 0.9228136595 0.0294736648 83.4541
19 -263.5570004749 0.543E-03 0.9235782419 0.0294888958 96.2640
23 -263.5567985458 0.498E-03 0.9206939464 0.0294853448 99.6682
24 -263.5567503578 0.479E-03 0.9198949998 0.0294854003 109.9069
27 -263.5568285248 0.433E-03 0.9201134999 0.0295042201 112.9479
28 -263.5567545570 0.424E-03 0.9198446783 0.0294843466 118.6398
29 -263.5566772044 0.412E-03 0.9189092627 0.0294812658 122.8763
30 -263.5567496229 0.405E-03 0.9195714915 0.0294883680 129.3328
32 -263.5567690261 0.403E-03 0.9196997450 0.0294939828 133.6484
34 -263.5566198320 0.394E-03 0.9180019734 0.0294904844 138.1207
35 -263.5566745267 0.386E-03 0.9180651641 0.0295060214 142.1975
36 -263.5567200067 0.375E-03 0.9179884596 0.0295266562 143.7712
37 -263.5568039677 0.375E-03 0.9188870433 0.0295293625 147.6037
39 -263.5568629997 0.360E-03 0.9189753876 0.0295518707 151.5106
40 -263.5569645078 0.366E-03 0.9194803285 0.0295736887 154.9349
41 -263.5568664799 0.370E-03 0.9187617499 0.0295610537 157.7384
42 -263.5567975157 0.368E-03 0.9185438546 0.0295422439 162.0939
43 -263.5565939070 0.413E-03 0.9169628543 0.0295158281 164.3104
44 -263.5566985550 0.430E-03 0.9173044076 0.0295397306 168.1310
46 -263.5565602587 0.423E-03 0.9162151056 0.0295235602 170.8257
47 -263.5564435404 0.430E-03 0.9151635378 0.0295143625 175.6859
48 -263.5564656910 0.422E-03 0.9152335522 0.0295173172 178.6537
50 -263.5564655273 0.392E-03 0.9155022103 0.0295098604 180.8125
51 -263.5564560047 0.384E-03 0.9154600430 0.0295070973 183.1438
52 -263.5564602969 0.376E-03 0.9155300243 0.0295067954 188.1848
53 -263.5565007947 0.371E-03 0.9162239398 0.0295007228 190.1168
54 -263.5564674870 0.366E-03 0.9158688225 0.0294974124 193.1014
55 -263.5565218352 0.327E-03 0.9159041405 0.0295116228 194.1407
56 -263.5565755440 0.326E-03 0.9166238785 0.0295107172 198.7728
58 -263.5565705208 0.320E-03 0.9163751070 0.0295137861 201.5429
60 -263.5565829852 0.317E-03 0.9163689755 0.0295186600 203.6800
61 -263.5565695153 0.312E-03 0.9162782747 0.0295166263 207.0401
62 -263.5565599242 0.307E-03 0.9164052406 0.0295111459 210.6106
63 -263.5565625211 0.302E-03 0.9162424110 0.0295165356 212.4727
65 -263.5564051234 0.296E-03 0.9152992472 0.0294861686 214.8290
69 -263.5564507671 0.281E-03 0.9154962881 0.0294973160 218.4301
71 -263.5564655958 0.274E-03 0.9156696778 0.0294973773 221.7703
72 -263.5564290700 0.273E-03 0.9153275648 0.0294941490 222.8927
73 -263.5564230819 0.269E-03 0.9151090000 0.0294972494 225.2508
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.187939 GB ] [ VIRT MEM : 9.998787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 509.797380 s ] [ CPU TIME: 35010.951045 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 4.187939 GB ] [ VIRT MEM : 9.998787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 509.798175 s ] [ CPU TIME: 35011.007737 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8199023566614509
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.39902806
# PT2 -0.15739503 0.00026891
# rPT2 -0.15288533 0.00026120
#
# E+PT2 -263.55642308 0.00026891
# E+rPT2 -263.55191339 0.00026120
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.126265336107376E-003
E = -263.399028056327
Variance = 0.915108999992432
PT norm = 0.171747632990243
PT2 = -0.157395025594092
rPT2 = -0.152885328911807
E+PT2 = -263.556423081921 +/- 2.689076306901506E-004
E+rPT2 = -263.551913385238 +/- 2.612028646380664E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.93593451169
Vee = 296.464845019295
Vecp = 0.000000000000000E+000
T = 262.990017058895
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1885 -263.58658003
-0.2441 -263.59076719
-0.3110 -263.59068932
-0.3790 -263.59089311
-0.4413 -263.59126605
-0.4961 -263.59165309
-0.5419 -263.59205658
=========== ===================
* Number of unique beta determinants 49506
* Number of unique alpha determinants 49746
.. >>>>> [ RES MEM : 4.270329 GB ] [ VIRT MEM : 10.086952 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 516.268239 s ] [ CPU TIME: 35414.476045 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5816522948443890
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.3990282412 0.004126 0.360E-02
2 -263.4138479963 0.002000 0.689E-03
3 -263.4146349512 0.002174 0.105E-03
4 -263.4149120297 0.002527 0.386E-04
5 -263.4149677736 0.002613 0.126E-05
6 -263.4149707894 0.002590 0.158E-06
7 -263.4149710956 0.002573 0.150E-07
8 -263.4149711323 0.002566 0.193E-08
9 -263.4149711366 0.002564 0.175E-09
10 -263.4149711369 0.002563 0.106E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.657413 GB ] [ VIRT MEM : 10.489693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 568.507533 s ] [ CPU TIME: 39115.763816 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.349869 GB ] [ VIRT MEM : 10.122005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 568.544310 s ] [ CPU TIME: 39118.398894 s ] <<<<< ..
* Energy of state 1 -263.4149711369380
* S^2 of state 1 0.2563472262280452E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.354771 GB ] [ VIRT MEM : 10.122005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.403132 s ] [ CPU TIME: 39230.228819 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.354771 GB ] [ VIRT MEM : 10.122005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.404289 s ] [ CPU TIME: 39230.312322 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -263.4149711369380
.. >>>>> [ RES MEM : 4.393791 GB ] [ VIRT MEM : 10.162052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.527314 s ] [ CPU TIME: 39239.146582 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 4.393791 GB ] [ VIRT MEM : 10.162052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575.528461 s ] [ CPU TIME: 39239.229329 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 475016
* Number of fragmented tasks 26950
* Number of threads for PT2 72
* Memory (Gb) 3.555932348966599
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5613562536 0.196E-02 0.8776474697 0.0264193442 72.8377
6 -263.5618658260 0.169E-02 0.8865788268 0.0263396652 90.1787
7 -263.5620302755 0.143E-02 0.8888354076 0.0263567885 94.9810
9 -263.5613276129 0.118E-02 0.8836995297 0.0262476151 111.0180
11 -263.5608861639 0.997E-03 0.8803230901 0.0261831767 115.5326
12 -263.5610221624 0.903E-03 0.8807472080 0.0262186303 120.9233
13 -263.5611830517 0.845E-03 0.8811639338 0.0262769725 132.0766
15 -263.5612729278 0.825E-03 0.8815127631 0.0263168229 138.6366
17 -263.5612344288 0.727E-03 0.8816201429 0.0263004466 143.1356
19 -263.5607852293 0.722E-03 0.8784136746 0.0262316006 151.5447
20 -263.5607215788 0.686E-03 0.8768252446 0.0262590193 166.7426
22 -263.5606071400 0.629E-03 0.8755044523 0.0262471822 175.1063
24 -263.5605945575 0.606E-03 0.8744506984 0.0262647524 183.3246
27 -263.5605385532 0.528E-03 0.8737986593 0.0262532718 186.0247
28 -263.5606250389 0.516E-03 0.8740385769 0.0262707460 208.7175
31 -263.5606573013 0.511E-03 0.8732199675 0.0263030228 214.3384
33 -263.5606384721 0.485E-03 0.8725488984 0.0263138082 220.2566
34 -263.5605252005 0.484E-03 0.8721858769 0.0262865501 228.0856
35 -263.5604882540 0.472E-03 0.8715481527 0.0262887093 237.1758
40 -263.5605398740 0.438E-03 0.8715678983 0.0263057908 260.0816
41 -263.5604740320 0.432E-03 0.8712894057 0.0262925905 262.9336
43 -263.5605383663 0.423E-03 0.8716668042 0.0263044504 273.0616
44 -263.5605591935 0.414E-03 0.8719489360 0.0263055071 276.7346
45 -263.5606148518 0.409E-03 0.8723024412 0.0263148246 278.5606
48 -263.5604949366 0.402E-03 0.8721530842 0.0262802433 289.6344
51 -263.5604825944 0.380E-03 0.8720168263 0.0262775445 299.4846
52 -263.5604390966 0.370E-03 0.8717471302 0.0262683397 303.0556
54 -263.5606329838 0.382E-03 0.8728292331 0.0263022883 305.1256
56 -263.5607652240 0.380E-03 0.8740360512 0.0263158008 311.6156
58 -263.5606851898 0.371E-03 0.8735710093 0.0263015223 318.3199
59 -263.5607275409 0.366E-03 0.8734982822 0.0263174535 324.3568
60 -263.5607252370 0.360E-03 0.8734761836 0.0263188552 328.7186
63 -263.5608364142 0.351E-03 0.8741408336 0.0263386916 340.4936
68 -263.5606885774 0.341E-03 0.8734010125 0.0263093994 350.0716
71 -263.5605932290 0.336E-03 0.8727011480 0.0262949301 359.0290
74 -263.5605490970 0.325E-03 0.8723198371 0.0262909583 368.4577
75 -263.5605886121 0.323E-03 0.8725927939 0.0262963460 370.4515
77 -263.5606622657 0.323E-03 0.8733472123 0.0263035150 382.6232
80 -263.5607854562 0.322E-03 0.8741826616 0.0263218175 397.2528
86 -263.5607742552 0.288E-03 0.8741543093 0.0263200438 404.7196
87 -263.5607834975 0.284E-03 0.8740609017 0.0263248378 407.4246
90 -263.5607409204 0.277E-03 0.8735165044 0.0263244473 414.0189
91 -263.5607439851 0.269E-03 0.8734142646 0.0263271018 423.7454
92 -263.5607185493 0.267E-03 0.8733307884 0.0263212685 425.5593
93 -263.5606860880 0.267E-03 0.8731825817 0.0263143706 428.8839
97 -263.5606506648 0.260E-03 0.8727460887 0.0263134308 430.6591
98 -263.5606565534 0.257E-03 0.8728367565 0.0263132368 437.2899
100 -263.5606452070 0.253E-03 0.8727780995 0.0263107564 440.1389
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.501755 GB ] [ VIRT MEM : 10.613049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1017.046816 s ] [ CPU TIME: 70820.821778 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 5.501755 GB ] [ VIRT MEM : 10.613049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1017.047939 s ] [ CPU TIME: 70820.901624 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8337653944997853
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.41497114
# PT2 -0.14568508 0.00024774
# rPT2 -0.14194931 0.00024139
#
# E+PT2 -263.56065622 0.00024774
# E+rPT2 -263.55692045 0.00024139
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.563472262280452E-003
E = -263.414971136938
Variance = 0.872657207891747
PT norm = 0.162227088451155
PT2 = -0.145685078168249
rPT2 = -0.141949309026170
E+PT2 = -263.560656215106 +/- 2.477444904046652E-004
E+rPT2 = -263.556920445964 +/- 2.413916350950444E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.95346031781
Vee = 296.445692142639
Vecp = 0.000000000000000E+000
T = 263.010752661051
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1529 -263.62191199
-0.1885 -263.59401081
-0.2441 -263.59343019
-0.3110 -263.59241356
-0.3790 -263.59214851
-0.4413 -263.59222603
-0.4961 -263.59241190
=========== ===================
* Number of unique beta determinants 95038
* Number of unique alpha determinants 96745
.. >>>>> [ RES MEM : 5.620491 GB ] [ VIRT MEM : 10.727673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1030.391101 s ] [ CPU TIME: 71665.730036 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.155064947903156
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4149712145 0.002564 0.118E-02
2 -263.4200727879 0.002852 0.308E-03
3 -263.4204239854 0.003101 0.657E-04
4 -263.4206213693 0.003428 0.240E-04
5 -263.4206659520 0.003503 0.182E-05
6 -263.4206708443 0.003436 0.382E-06
7 -263.4206716302 0.003404 0.453E-07
8 -263.4206717544 0.003390 0.576E-08
9 -263.4206717691 0.003387 0.609E-09
10 -263.4206717706 0.003387 0.520E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.736015 GB ] [ VIRT MEM : 10.964859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1139.642799 s ] [ CPU TIME: 79348.822935 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.120827 GB ] [ VIRT MEM : 10.230961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1139.720869 s ] [ CPU TIME: 79354.385972 s ] <<<<< ..
* Energy of state 1 -263.4206717705890
* S^2 of state 1 0.3386687799552343E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.101650 GB ] [ VIRT MEM : 10.208958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1147.981409 s ] [ CPU TIME: 79500.190194 s ] <<<<< ..
* Number of generators 655351
.. >>>>> [ RES MEM : 5.101650 GB ] [ VIRT MEM : 10.208958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1147.983356 s ] [ CPU TIME: 79500.330237 s ] <<<<< ..
* Number of selectors 655351
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -263.4206717705890
.. >>>>> [ RES MEM : 5.164551 GB ] [ VIRT MEM : 10.272312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1148.300717 s ] [ CPU TIME: 79523.082467 s ] <<<<< ..
* Number of generators 655351
.. >>>>> [ RES MEM : 5.164551 GB ] [ VIRT MEM : 10.272312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1148.302595 s ] [ CPU TIME: 79523.203125 s ] <<<<< ..
* Number of selectors 655351
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 941407
* Number of fragmented tasks 28652
* Number of threads for PT2 72
* Memory (Gb) 7.106059289611876
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5638620359 0.301E-02 0.8711520377 0.0254045177 114.2698
4 -263.5636598539 0.203E-02 0.8679977866 0.0254057198 121.1838
5 -263.5636525919 0.151E-02 0.8707168517 0.0253189292 133.8619
6 -263.5627065596 0.157E-02 0.8634485164 0.0252036496 135.8788
7 -263.5619434211 0.154E-02 0.8588384186 0.0250679050 150.8213
8 -263.5624863846 0.137E-02 0.8635482879 0.0251431510 156.1101
9 -263.5625512711 0.121E-02 0.8636380026 0.0251617843 175.0598
11 -263.5625604955 0.989E-03 0.8643463133 0.0251370676 191.0168
14 -263.5619873606 0.869E-03 0.8587947732 0.0251113127 213.1578
15 -263.5621022612 0.799E-03 0.8587417907 0.0251438879 215.0148
16 -263.5621160005 0.747E-03 0.8595780507 0.0251287569 226.7978
18 -263.5622068511 0.717E-03 0.8599958498 0.0251618174 233.9338
19 -263.5620508600 0.696E-03 0.8588506840 0.0251355472 269.5388
24 -263.5622803555 0.593E-03 0.8606567375 0.0251608629 278.8578
25 -263.5621902615 0.576E-03 0.8601467537 0.0251491926 289.1128
27 -263.5621017059 0.541E-03 0.8589979781 0.0251532189 305.0445
29 -263.5621400075 0.513E-03 0.8596856343 0.0251469292 327.1028
30 -263.5621879738 0.497E-03 0.8595326082 0.0251701172 337.4186
32 -263.5621356571 0.470E-03 0.8584073466 0.0251822970 339.3578
34 -263.5622533057 0.450E-03 0.8594245294 0.0251940127 356.4947
35 -263.5623820744 0.456E-03 0.8600075420 0.0252209074 373.5034
37 -263.5625275578 0.445E-03 0.8604460365 0.0252597196 378.6168
38 -263.5625475915 0.433E-03 0.8608097769 0.0252592432 381.4188
39 -263.5625471527 0.422E-03 0.8607217867 0.0252631692 384.3778
41 -263.5626905335 0.429E-03 0.8619589523 0.0252727314 403.2208
42 -263.5626944280 0.419E-03 0.8621177614 0.0252714741 413.9288
43 -263.5627315691 0.411E-03 0.8619758330 0.0252907086 430.3238
46 -263.5627437228 0.406E-03 0.8619115945 0.0252972523 436.5488
47 -263.5627109713 0.398E-03 0.8615737988 0.0252913997 442.9548
48 -263.5626933278 0.390E-03 0.8614302654 0.0252892925 447.0848
49 -263.5627014360 0.382E-03 0.8616628898 0.0252868136 455.5438
50 -263.5627495896 0.378E-03 0.8615723982 0.0253069900 459.6979
51 -263.5627023044 0.373E-03 0.8612541394 0.0253016294 462.0238
52 -263.5627441940 0.368E-03 0.8614054499 0.0253108804 467.8045
53 -263.5626928743 0.364E-03 0.8610719323 0.0253022589 482.5928
55 -263.5625850254 0.361E-03 0.8600211338 0.0252949700 489.8338
58 -263.5625620079 0.354E-03 0.8594335161 0.0253007431 491.9538
60 -263.5624815888 0.347E-03 0.8589935515 0.0252813250 511.1118
61 -263.5624215476 0.346E-03 0.8586288814 0.0252714972 518.4879
63 -263.5623551522 0.340E-03 0.8581442322 0.0252598696 526.0268
67 -263.5624369174 0.339E-03 0.8584462027 0.0252794649 534.3298
69 -263.5623955575 0.331E-03 0.8580574338 0.0252762936 549.7182
70 -263.5623972609 0.326E-03 0.8580736168 0.0252748399 559.7698
74 -263.5621990313 0.330E-03 0.8568309183 0.0252443072 563.6850
75 -263.5621512896 0.330E-03 0.8562922915 0.0252422076 581.0988
76 -263.5621658143 0.325E-03 0.8562214207 0.0252483397 595.8308
77 -263.5621640603 0.321E-03 0.8561049380 0.0252498043 599.0819
82 -263.5621819296 0.313E-03 0.8561980500 0.0252559787 611.2474
85 -263.5621220870 0.309E-03 0.8556274012 0.0252530075 617.6428
87 -263.5622574553 0.320E-03 0.8564646404 0.0252769452 629.3031
89 -263.5622671171 0.313E-03 0.8562824633 0.0252848035 643.3499
91 -263.5622655713 0.307E-03 0.8565160087 0.0252782041 657.6888
92 -263.5622948954 0.305E-03 0.8567414725 0.0252824888 665.9618
96 -263.5623437130 0.298E-03 0.8569964613 0.0252923642 673.4718
98 -263.5622636300 0.289E-03 0.8567374007 0.0252704916 677.7194
103 -263.5621188969 0.283E-03 0.8556595210 0.0252505299 704.1578
104 -263.5620980130 0.281E-03 0.8554717013 0.0252479013 712.1023
105 -263.5620636250 0.280E-03 0.8551056937 0.0252458952 715.8752
106 -263.5620149509 0.282E-03 0.8547847922 0.0252388463 719.8608
107 -263.5620794625 0.287E-03 0.8552839498 0.0252474641 723.9658
113 -263.5621197059 0.283E-03 0.8556490917 0.0252535642 730.2623
114 -263.5621339633 0.281E-03 0.8557775001 0.0252544871 750.1444
118 -263.5620952561 0.277E-03 0.8553196761 0.0252544007 754.3381
119 -263.5620824117 0.275E-03 0.8551562256 0.0252540440 761.5834
120 -263.5620820960 0.273E-03 0.8552142211 0.0252534862 763.1510
121 -263.5620960225 0.271E-03 0.8552487958 0.0252567498 768.8977
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.877422 GB ] [ VIRT MEM : 10.548004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1919.859059 s ] [ CPU TIME: 134704.229353 s ] <<<<< ..
* Number of generators 655351
.. >>>>> [ RES MEM : 5.877422 GB ] [ VIRT MEM : 10.548004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1919.860852 s ] [ CPU TIME: 134704.356781 s ] <<<<< ..
* Number of selectors 655351
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8387872640809808
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42067177
# PT2 -0.14141661 0.00026071
# rPT2 -0.13793255 0.00025429
#
# E+PT2 -263.56208838 0.00026071
# E+rPT2 -263.55860432 0.00025429
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 3.386687799552343E-003
E = -263.420671770589
Variance = 0.855139824723980
PT norm = 0.158931397879699
PT2 = -0.141416613053512
rPT2 = -0.137932548704533
E+PT2 = -263.562088383643 +/- 2.607132634032772E-004
E+rPT2 = -263.558604319294 +/- 2.542901016069636E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.95922821521
Vee = 296.433211206126
Vecp = 0.000000000000000E+000
T = 263.023300861316
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1419 -263.61642727
-0.1529 -263.62067828
-0.1885 -263.59695801
-0.2441 -263.59496173
-0.3110 -263.59355698
-0.3790 -263.59306619
-0.4413 -263.59298691
=========== ===================
* Number of unique beta determinants 189289
* Number of unique alpha determinants 195735
.. >>>>> [ RES MEM : 5.974796 GB ] [ VIRT MEM : 10.887180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1947.056132 s ] [ CPU TIME: 136630.779622 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.316637396812439
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4206717935 0.003387 0.650E-03
2 -263.4234731936 0.003758 0.802E-04
3 -263.4235612082 0.003841 0.138E-04
4 -263.4235942749 0.004015 0.459E-05
5 -263.4236032170 0.004100 0.404E-06
6 -263.4236042378 0.004099 0.164E-06
7 -263.4236045833 0.004097 0.201E-07
8 -263.4236046364 0.004092 0.208E-08
9 -263.4236046410 0.004090 0.218E-09
10 -263.4236046415 0.004090 0.296E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.814007 GB ] [ VIRT MEM : 11.952923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2204.975415 s ] [ CPU TIME: 154521.623749 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.583706 GB ] [ VIRT MEM : 10.486603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2205.135262 s ] [ CPU TIME: 154527.640028 s ] <<<<< ..
* Energy of state 1 -263.4236046415459
* S^2 of state 1 0.4089542841512002E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.578426 GB ] [ VIRT MEM : 10.485184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2221.515294 s ] [ CPU TIME: 154786.290701 s ] <<<<< ..
* Number of generators 1310708
.. >>>>> [ RES MEM : 5.578426 GB ] [ VIRT MEM : 10.485184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2221.518657 s ] [ CPU TIME: 154786.522223 s ] <<<<< ..
* Number of selectors 1310708
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -263.4236046415459
.. >>>>> [ RES MEM : 5.694820 GB ] [ VIRT MEM : 10.602375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2222.451436 s ] [ CPU TIME: 154851.553730 s ] <<<<< ..
* Number of generators 1310708
.. >>>>> [ RES MEM : 5.694820 GB ] [ VIRT MEM : 10.602375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2222.454760 s ] [ CPU TIME: 154851.792872 s ] <<<<< ..
* Number of selectors 1310708
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1783610
* Number of fragmented tasks 29358
* Number of threads for PT2 72
* Memory (Gb) 14.20631357714534
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5596271490 0.248E-02 0.8288939114 0.0241421172 189.9999
4 -263.5597111914 0.167E-02 0.8276784127 0.0242173276 221.7341
6 -263.5615532662 0.163E-02 0.8365851810 0.0245670793 285.2980
8 -263.5622423613 0.131E-02 0.8405205922 0.0246893349 300.0010
11 -263.5621314138 0.953E-03 0.8391386596 0.0247032344 314.5699
12 -263.5622731856 0.880E-03 0.8402646366 0.0247166752 333.2678
13 -263.5625091196 0.843E-03 0.8427815523 0.0247338269 364.7331
14 -263.5626788773 0.798E-03 0.8436139866 0.0247631760 372.1449
15 -263.5624151704 0.799E-03 0.8416358280 0.0247223256 386.8689
16 -263.5626007306 0.770E-03 0.8432311637 0.0247475114 409.4819
17 -263.5625955569 0.723E-03 0.8429146873 0.0247540762 416.8985
19 -263.5622031905 0.700E-03 0.8411285357 0.0246640192 433.6040
20 -263.5620410454 0.684E-03 0.8397639144 0.0246432981 447.2739
22 -263.5622008394 0.651E-03 0.8415579856 0.0246416359 478.5727
23 -263.5623475796 0.639E-03 0.8417921098 0.0246832050 482.9420
25 -263.5624502555 0.591E-03 0.8443267831 0.0246589969 515.5619
27 -263.5627049972 0.687E-03 0.8467902544 0.0246794104 535.3099
28 -263.5629885579 0.721E-03 0.8480370836 0.0247432335 547.4909
29 -263.5629545395 0.696E-03 0.8471870410 0.0247534482 563.7259
30 -263.5630050741 0.710E-03 0.8477130614 0.0247568913 585.5030
32 -263.5629096912 0.668E-03 0.8470060950 0.0247456046 615.1646
33 -263.5630755943 0.669E-03 0.8478884668 0.0247792089 632.4969
34 -263.5629536510 0.660E-03 0.8470559259 0.0247609431 638.1433
36 -263.5631127123 0.641E-03 0.8477859532 0.0247955437 669.7970
38 -263.5630710445 0.586E-03 0.8470440578 0.0247966850 677.7819
41 -263.5628382560 0.595E-03 0.8456703481 0.0247508167 712.0740
43 -263.5626246863 0.587E-03 0.8440923649 0.0247184659 719.8369
44 -263.5626667836 0.575E-03 0.8445130179 0.0247246170 727.0609
45 -263.5626121576 0.564E-03 0.8440959345 0.0247155710 758.8359
47 -263.5626710583 0.562E-03 0.8447298557 0.0247238522 776.0299
48 -263.5627826736 0.562E-03 0.8460665194 0.0247280955 800.3992
51 -263.5627563813 0.528E-03 0.8456544516 0.0247312345 824.4550
52 -263.5627372984 0.518E-03 0.8456113861 0.0247248504 856.7197
56 -263.5623876683 0.501E-03 0.8441250508 0.0246402081 860.9000
58 -263.5623115745 0.488E-03 0.8438530285 0.0246215866 871.5089
60 -263.5622043813 0.486E-03 0.8431387624 0.0246039364 878.3049
61 -263.5621928552 0.478E-03 0.8431520521 0.0245998696 911.0800
63 -263.5622507735 0.469E-03 0.8434076158 0.0246120114 940.0019
71 -263.5621783039 0.428E-03 0.8426714336 0.0246066433 964.8059
72 -263.5621665846 0.422E-03 0.8425595276 0.0246048252 991.1469
78 -263.5623164695 0.405E-03 0.8434232710 0.0246286660 1022.1699
81 -263.5623607473 0.394E-03 0.8439482842 0.0246307846 1047.4085
84 -263.5623535547 0.380E-03 0.8439044130 0.0246291830 1073.1191
86 -263.5624125408 0.366E-03 0.8442955223 0.0246375256 1079.8450
87 -263.5624047965 0.362E-03 0.8441301015 0.0246386279 1094.6293
89 -263.5623638463 0.359E-03 0.8435864106 0.0246390247 1103.3599
91 -263.5623469038 0.352E-03 0.8432407510 0.0246433680 1119.1059
92 -263.5623450269 0.348E-03 0.8432870705 0.0246422584 1132.5589
96 -263.5623185250 0.331E-03 0.8436495034 0.0246264679 1136.0680
97 -263.5623839432 0.334E-03 0.8442796842 0.0246317289 1154.4390
98 -263.5623930388 0.331E-03 0.8443017339 0.0246336698 1187.6409
101 -263.5623566002 0.324E-03 0.8439449096 0.0246318895 1188.6769
104 -263.5623039997 0.323E-03 0.8435822966 0.0246221126 1202.3450
105 -263.5623219504 0.320E-03 0.8434604979 0.0246324905 1208.5661
109 -263.5622905195 0.313E-03 0.8431372894 0.0246287521 1225.7530
110 -263.5622548539 0.312E-03 0.8427468175 0.0246272019 1236.2407
112 -263.5623585464 0.316E-03 0.8434418754 0.0246428993 1265.1124
115 -263.5623918298 0.316E-03 0.8436904298 0.0246469297 1287.8790
120 -263.5623501226 0.308E-03 0.8432694973 0.0246427613 1316.2976
123 -263.5623243997 0.305E-03 0.8429028734 0.0246453268 1325.9430
124 -263.5623065703 0.303E-03 0.8427942255 0.0246417841 1334.6120
125 -263.5623115955 0.301E-03 0.8428400298 0.0246424208 1344.2098
126 -263.5623458364 0.301E-03 0.8430526000 0.0246477226 1354.9075
128 -263.5623909828 0.300E-03 0.8433757944 0.0246543792 1398.3479
132 -263.5624094410 0.294E-03 0.8434313253 0.0246587423 1399.7869
137 -263.5624403562 0.291E-03 0.8431611302 0.0246758943 1416.1184
138 -263.5624216426 0.290E-03 0.8430534283 0.0246721535 1449.8639
143 -263.5624133615 0.276E-03 0.8431021846 0.0246680950 1457.5372
144 -263.5623935784 0.275E-03 0.8431278664 0.0246604107 1463.8842
147 -263.5623639829 0.270E-03 0.8430501021 0.0246524121 1481.0349
149 -263.5623688064 0.270E-03 0.8431189633 0.0246521262 1503.9859
151 -263.5623650045 0.267E-03 0.8430514636 0.0246527354 1508.6155
154 -263.5622937256 0.265E-03 0.8426263920 0.0246407189 1527.7669
157 -263.5623637265 0.258E-03 0.8433248841 0.0246448431 1566.7342
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.337269 GB ] [ VIRT MEM : 11.037247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3794.396068 s ] [ CPU TIME: 267273.613196 s ] <<<<< ..
* Number of generators 1310708
.. >>>>> [ RES MEM : 6.337269 GB ] [ VIRT MEM : 11.037247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3794.399298 s ] [ CPU TIME: 267273.842434 s ] <<<<< ..
* Number of selectors 1310708
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8418117781709523
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42360464
# PT2 -0.13874661 0.00025474
# rPT2 -0.13540965 0.00024861
#
# E+PT2 -263.56235125 0.00025474
# E+rPT2 -263.55901429 0.00024861
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 4.089542841512002E-003
E = -263.423604641546
Variance = 0.843256078019721
PT norm = 0.156982312468870
PT2 = -0.138746607133045
rPT2 = -0.135409646757336
E+PT2 = -263.562351248679 +/- 2.547406703658049E-004
E+rPT2 = -263.559014288303 +/- 2.486139654275208E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.96436406668
Vee = 296.428518846768
Vecp = 0.000000000000000E+000
T = 263.030196201193
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1379 -263.58101822
-0.1419 -263.60376223
-0.1529 -263.61638576
-0.1885 -263.59774698
-0.2441 -263.59551359
-0.3110 -263.59404702
-0.3790 -263.59349492
=========== ===================
* Number of unique beta determinants 377123
* Number of unique alpha determinants 389592
.. >>>>> [ RES MEM : 6.232082 GB ] [ VIRT MEM : 11.500633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3861.553484 s ] [ CPU TIME: 271979.869654 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.627602312713861
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4236046419 0.004090 0.266E-03
2 -263.4248166514 0.004432 0.108E-04
3 -263.4248300467 0.004427 0.170E-05
4 -263.4248329751 0.004449 0.295E-06
5 -263.4248336137 0.004466 0.489E-07
6 -263.4248336903 0.004466 0.427E-08
7 -263.4248336990 0.004466 0.537E-09
8 -263.4248337001 0.004466 0.781E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.206593 GB ] [ VIRT MEM : 14.162441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4375.347659 s ] [ CPU TIME: 307487.099615 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.980167 GB ] [ VIRT MEM : 11.231277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4375.647887 s ] [ CPU TIME: 307493.302756 s ] <<<<< ..
* Energy of state 1 -263.4248337001017
* S^2 of state 1 0.4465844125273556E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.800621 GB ] [ VIRT MEM : 11.045380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4409.821202 s ] [ CPU TIME: 307969.673634 s ] <<<<< ..
* Number of generators 2621409
.. >>>>> [ RES MEM : 5.800621 GB ] [ VIRT MEM : 11.045380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4409.827528 s ] [ CPU TIME: 307970.128316 s ] <<<<< ..
* Number of selectors 2621409
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -263.4248337001017
.. >>>>> [ RES MEM : 6.101067 GB ] [ VIRT MEM : 11.347637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4411.472323 s ] [ CPU TIME: 308067.554468 s ] <<<<< ..
* Number of generators 2621409
.. >>>>> [ RES MEM : 6.101067 GB ] [ VIRT MEM : 11.347637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4411.478564 s ] [ CPU TIME: 308068.003123 s ] <<<<< ..
* Number of selectors 2621409
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3429080
* Number of fragmented tasks 29507
* Number of threads for PT2 72
* Memory (Gb) 28.40678502406925
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5627222477 0.302E-02 0.8450687597 0.0243052602 296.0995
4 -263.5614554323 0.245E-02 0.8372008939 0.0240959456 329.2453
5 -263.5621539219 0.196E-02 0.8392907382 0.0242711563 401.3894
6 -263.5624752670 0.162E-02 0.8401101491 0.0243325874 435.9950
7 -263.5624346194 0.139E-02 0.8397116714 0.0243485549 490.5789
8 -263.5624283768 0.120E-02 0.8398005300 0.0243370462 545.9704
9 -263.5625000123 0.105E-02 0.8401981959 0.0243591400 548.5996
10 -263.5617820050 0.119E-02 0.8346343541 0.0242781393 551.8760
11 -263.5617394795 0.108E-02 0.8322152981 0.0243180211 646.1773
13 -263.5622111543 0.105E-02 0.8350407867 0.0243951507 664.7621
14 -263.5621576487 0.972E-03 0.8340801128 0.0243972383 728.8173
15 -263.5622210018 0.906E-03 0.8351504077 0.0243931307 744.1305
17 -263.5621581786 0.796E-03 0.8339655729 0.0244078815 793.8924
18 -263.5621828769 0.751E-03 0.8337844931 0.0244138605 849.0009
20 -263.5619903563 0.688E-03 0.8333483440 0.0243600333 871.8743
21 -263.5620832841 0.649E-03 0.8347303292 0.0243530801 914.5316
22 -263.5620941117 0.619E-03 0.8345433493 0.0243559262 932.4772
23 -263.5620757724 0.591E-03 0.8346699381 0.0243469911 955.8109
24 -263.5619600127 0.578E-03 0.8336606450 0.0243366167 979.2470
25 -263.5619483829 0.554E-03 0.8340446178 0.0243192896 1022.5844
27 -263.5617783642 0.526E-03 0.8329816789 0.0242909824 1039.8083
28 -263.5619661869 0.541E-03 0.8343643242 0.0243173025 1073.6973
29 -263.5617522036 0.552E-03 0.8329653580 0.0242850876 1146.5778
30 -263.5618701279 0.546E-03 0.8339896578 0.0243009590 1168.3585
31 -263.5618100686 0.531E-03 0.8338316367 0.0242897307 1212.3939
33 -263.5618964975 0.504E-03 0.8344013278 0.0243027590 1230.2074
34 -263.5618543239 0.490E-03 0.8343962682 0.0242865819 1248.7473
35 -263.5619833092 0.494E-03 0.8349550570 0.0243162424 1343.2673
40 -263.5620488222 0.446E-03 0.8352423847 0.0243352504 1377.3174
41 -263.5620650167 0.436E-03 0.8354078194 0.0243358686 1409.7672
42 -263.5622229903 0.454E-03 0.8367769431 0.0243533041 1443.0143
43 -263.5622171712 0.443E-03 0.8367193014 0.0243528776 1488.8072
44 -263.5622183932 0.433E-03 0.8366003064 0.0243598935 1516.8772
45 -263.5621621798 0.427E-03 0.8360431445 0.0243580117 1532.4724
48 -263.5622460771 0.449E-03 0.8367564058 0.0243718568 1591.7533
49 -263.5621800248 0.444E-03 0.8362595523 0.0243626411 1614.0036
50 -263.5621836404 0.435E-03 0.8360624855 0.0243694021 1645.4883
51 -263.5621964637 0.427E-03 0.8358791661 0.0243789272 1669.5942
54 -263.5620675555 0.407E-03 0.8351224842 0.0243556980 1692.6164
55 -263.5620600712 0.400E-03 0.8353082567 0.0243481767 1731.7534
58 -263.5620140535 0.384E-03 0.8353021569 0.0243305808 1763.0039
60 -263.5619924164 0.373E-03 0.8351981662 0.0243259958 1768.0876
61 -263.5619801462 0.367E-03 0.8351844019 0.0243207550 1794.2725
62 -263.5619381995 0.363E-03 0.8350238019 0.0243100626 1809.8283
63 -263.5620144305 0.363E-03 0.8350161202 0.0243377163 1881.4836
69 -263.5620722248 0.343E-03 0.8352626022 0.0243506934 1911.9351
71 -263.5621341239 0.338E-03 0.8357871527 0.0243553625 1947.1915
72 -263.5622046760 0.340E-03 0.8363204528 0.0243642230 1958.3604
74 -263.5621609870 0.330E-03 0.8359283641 0.0243607817 1975.0933
75 -263.5622165528 0.331E-03 0.8364475092 0.0243687795 2040.4493
76 -263.5622017935 0.327E-03 0.8363839529 0.0243641049 2043.0044
77 -263.5622573611 0.327E-03 0.8370129128 0.0243655304 2050.4625
78 -263.5623063061 0.327E-03 0.8372989427 0.0243741789 2062.2014
79 -263.5623120864 0.322E-03 0.8371075964 0.0243799609 2071.1231
80 -263.5623173231 0.318E-03 0.8371144038 0.0243795108 2088.6055
82 -263.5622640779 0.313E-03 0.8371858434 0.0243620845 2109.4634
83 -263.5623136606 0.313E-03 0.8374754431 0.0243703860 2116.1717
84 -263.5623749853 0.315E-03 0.8378746530 0.0243805991 2163.6395
86 -263.5622976104 0.317E-03 0.8373232449 0.0243676591 2178.8488
89 -263.5622317904 0.310E-03 0.8368077581 0.0243601415 2201.7163
90 -263.5622061477 0.308E-03 0.8365196535 0.0243595964 2203.5414
91 -263.5622066769 0.304E-03 0.8365366695 0.0243585552 2217.5073
92 -263.5621967088 0.301E-03 0.8364909749 0.0243565037 2268.3408
93 -263.5622550104 0.304E-03 0.8369881352 0.0243629600 2291.6074
95 -263.5622876757 0.304E-03 0.8372811328 0.0243664448 2300.5373
97 -263.5623225162 0.291E-03 0.8378159849 0.0243643523 2353.5850
100 -263.5623450471 0.287E-03 0.8381161446 0.0243668550 2386.6242
103 -263.5623288279 0.284E-03 0.8379610987 0.0243632999 2396.1707
104 -263.5623672113 0.283E-03 0.8382684319 0.0243679102 2444.4545
105 -263.5623529687 0.281E-03 0.8382993361 0.0243629626 2455.4711
109 -263.5624406893 0.266E-03 0.8388994510 0.0243753148 2473.9312
110 -263.5624701472 0.265E-03 0.8389908602 0.0243823879 2502.4861
111 -263.5624676634 0.263E-03 0.8389248975 0.0243832778 2511.9413
115 -263.5624636416 0.256E-03 0.8387898030 0.0243847128 2541.1260
117 -263.5624715172 0.253E-03 0.8388798763 0.0243849828 2592.7923
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.794312 GB ] [ VIRT MEM : 12.307693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7015.245899 s ] [ CPU TIME: 493837.380148 s ] <<<<< ..
* Number of generators 2621409
.. >>>>> [ RES MEM : 7.794312 GB ] [ VIRT MEM : 12.307693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7015.251973 s ] [ CPU TIME: 493837.810708 s ] <<<<< ..
* Number of selectors 2621409
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8430177321129197
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42483370
# PT2 -0.13769366 0.00025277
# rPT2 -0.13441399 0.00024675
#
# E+PT2 -263.56252736 0.00025277
# E+rPT2 -263.55924769 0.00024675
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 4.465844125273556E-003
E = -263.424833700102
Variance = 0.838996907161793
PT norm = 0.156204249115748
PT2 = -0.137693655351478
rPT2 = -0.134413985367582
E+PT2 = -263.562527355453 +/- 2.527742568793380E-004
E+rPT2 = -263.559247685469 +/- 2.467535281763869E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.96624718011
Vee = 296.426595730759
Vecp = 0.000000000000000E+000
T = 263.032773372073
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1354 -263.59075623
-0.1379 -263.58326807
-0.1419 -263.60058577
-0.1529 -263.61407411
-0.1885 -263.59809579
-0.2441 -263.59581011
-0.3110 -263.59433626
=========== ===================
* Number of unique beta determinants 733452
* Number of unique alpha determinants 733134
.. >>>>> [ RES MEM : 7.178505 GB ] [ VIRT MEM : 12.980583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7208.924269 s ] [ CPU TIME: 507336.060261 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.119980622082949
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4248337002 0.004466 0.247E-03
2 -263.4260002827 0.004802 0.778E-05
3 -263.4260104490 0.004810 0.128E-05
4 -263.4260126247 0.004839 0.213E-06
5 -263.4260131901 0.004865 0.462E-07
6 -263.4260132735 0.004867 0.617E-08
7 -263.4260132848 0.004869 0.978E-09
8 -263.4260132871 0.004869 0.177E-09
9 -263.4260132876 0.004868 0.262E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.967266 GB ] [ VIRT MEM : 18.946007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8911.544692 s ] [ CPU TIME: 625728.244551 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.123760 GB ] [ VIRT MEM : 12.928413 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8912.035285 s ] [ CPU TIME: 625735.351646 s ] <<<<< ..
* Energy of state 1 -263.4260132875572
* S^2 of state 1 0.4868095779271026E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.168636 GB ] [ VIRT MEM : 13.008587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8979.691222 s ] [ CPU TIME: 626632.791901 s ] <<<<< ..
* Number of generators 5242718
.. >>>>> [ RES MEM : 7.168636 GB ] [ VIRT MEM : 13.008587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8979.703391 s ] [ CPU TIME: 626633.666095 s ] <<<<< ..
* Number of selectors 5242718
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -263.4260132875572
.. >>>>> [ RES MEM : 7.527702 GB ] [ VIRT MEM : 12.741688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8983.312203 s ] [ CPU TIME: 626811.661982 s ] <<<<< ..
* Number of generators 5242718
.. >>>>> [ RES MEM : 7.527702 GB ] [ VIRT MEM : 12.741688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8983.323882 s ] [ CPU TIME: 626811.673574 s ] <<<<< ..
* Number of selectors 5242718
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6608447
* Number of fragmented tasks 29681
* Number of threads for PT2 72
* Memory (Gb) 33.15245506115258
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5617702127 0.240E-03 0.8234585700 0.0242218120 590.0384
4 -263.5626055504 0.929E-03 0.8323603048 0.0242510705 690.1809
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.588036 GB ] [ VIRT MEM : 14.214077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9694.683176 s ] [ CPU TIME: 675815.122727 s ] <<<<< ..
* Number of generators 5242718
.. >>>>> [ RES MEM : 9.588036 GB ] [ VIRT MEM : 14.214077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9694.694309 s ] [ CPU TIME: 675815.133775 s ] <<<<< ..
* Number of selectors 5242718
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8442733171803644
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42601329
# PT2 -0.13659226 0.00092910
# rPT2 -0.13335818 0.00090710
#
# E+PT2 -263.56260555 0.00092910
# E+rPT2 -263.55937147 0.00090710
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 4.868095779271026E-003
E = -263.426013287557
Variance = 0.832360304828618
PT norm = 0.155727552208827
PT2 = -0.136592262844179
rPT2 = -0.133358184117142
E+PT2 = -263.562605550401 +/- 9.290957176811051E-004
E+rPT2 = -263.559371471674 +/- 9.070976291117551E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.96748105704
Vee = 296.424211287439
Vecp = 0.000000000000000E+000
T = 263.035212104863
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1344 -263.57500690
-0.1354 -263.58253384
-0.1379 -263.58230892
-0.1419 -263.59747524
-0.1529 -263.61188369
-0.1885 -263.59813653
-0.2441 -263.59592122
=========== ===================
* Number of unique beta determinants 1526523
* Number of unique alpha determinants 1519235
.. >>>>> [ RES MEM : 10.046616 GB ] [ VIRT MEM : 17.537086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10515.488070 s ] [ CPU TIME: 733018.129538 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485759
* Number of threads for diagonalization 72
* Memory(Gb) 18.41595911979675
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4260015644 0.004876 0.951E-04
2 -263.4264187687 0.004932 0.215E-05
3 -263.4264230366 0.004946 0.342E-06
4 -263.4264236539 0.004969 0.898E-07
5 -263.4264238234 0.004988 0.118E-07
6 -263.4264238490 0.004992 0.236E-08
7 -263.4264238545 0.004993 0.408E-09
8 -263.4264238556 0.004992 0.658E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.251213 GB ] [ VIRT MEM : 29.546371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17038.813812 s ] [ CPU TIME: 1188682.742394 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.032585 GB ] [ VIRT MEM : 17.514618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17039.792806 s ] [ CPU TIME: 1188689.705870 s ] <<<<< ..
* Energy of state 1 -263.4264238556037
* S^2 of state 1 0.4992195159577136E-02
* Saved determinants 10485759
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.898037 GB ] [ VIRT MEM : 13.466686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17175.984999 s ] [ CPU TIME: 1190384.472767 s ] <<<<< ..
* Number of generators 6445766
.. >>>>> [ RES MEM : 8.898037 GB ] [ VIRT MEM : 13.466686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17175.999350 s ] [ CPU TIME: 1190385.503832 s ] <<<<< ..
* Number of selectors 6445766
* Number of comb teeth 100
* pt2_n_tasks_max 645
* PT2 Energy denominator -263.4264238556037
.. >>>>> [ RES MEM : 9.189358 GB ] [ VIRT MEM : 13.910526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17180.625174 s ] [ CPU TIME: 1190603.591519 s ] <<<<< ..
* Number of generators 6445766
.. >>>>> [ RES MEM : 9.189358 GB ] [ VIRT MEM : 13.910526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17180.638761 s ] [ CPU TIME: 1190603.605032 s ] <<<<< ..
* Number of selectors 6445766
* Number of comb teeth 100
* pt2_n_tasks_max 645
* Number of tasks 8074794
* Number of fragmented tasks 29772
* Number of threads for PT2 72
* Memory (Gb) 32.79882524468005
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -263.5615312802 0.718E-03 0.8196045059 0.0240431099 786.0809
4 -263.5621867664 0.865E-03 0.8258191006 0.0241234931 969.6050
5 -263.5621051312 0.745E-03 0.8281796219 0.0240208769 1116.1900
6 -263.5622177601 0.612E-03 0.8292238329 0.0240164665 1275.2287
7 -263.5623684967 0.538E-03 0.8312234984 0.0240125630 1395.8161
8 -263.5623404843 0.464E-03 0.8323925996 0.0239474016 1635.0279
9 -263.5626601550 0.524E-03 0.8347272262 0.0239930644 1742.8699
11 -263.5623873291 0.488E-03 0.8318801345 0.0239845293 1852.9219
12 -263.5628608935 0.658E-03 0.8351179987 0.0240590279 2006.7369
13 -263.5630312611 0.597E-03 0.8361694708 0.0240954702 2107.0479
14 -263.5637543875 0.921E-03 0.8407565704 0.0242225385 2255.3348
15 -263.5636561872 0.862E-03 0.8400003943 0.0242132340 2396.9468
16 -263.5635656162 0.811E-03 0.8394913891 0.0241924787 2400.3809
17 -263.5634290991 0.773E-03 0.8389656133 0.0241617225 2474.4682
18 -263.5631675652 0.775E-03 0.8375978319 0.0241047566 2608.4690
19 -263.5629403465 0.768E-03 0.8357738569 0.0240691039 2735.1621
20 -263.5631933426 0.772E-03 0.8387062903 0.0240884327 2865.5774
21 -263.5631641736 0.768E-03 0.8385900958 0.0240642612 2919.7178
22 -263.5630300073 0.744E-03 0.8376127420 0.0240450997 3082.3714
24 -263.5633917495 0.816E-03 0.8392535511 0.0241211066 3165.9616
25 -263.5631728182 0.813E-03 0.8378605192 0.0240788150 3275.9520
26 -263.5629083966 0.825E-03 0.8363944188 0.0240339645 3277.1729
27 -263.5631266064 0.824E-03 0.8377644673 0.0240732459 3438.1800
28 -263.5631285274 0.794E-03 0.8379546991 0.0240729369 3610.2253
29 -263.5630638056 0.772E-03 0.8366548673 0.0240914465 3692.6174
30 -263.5630861866 0.746E-03 0.8369092665 0.0240933523 3788.8609
31 -263.5629448564 0.735E-03 0.8362518611 0.0240665692 3894.6039
32 -263.5628880063 0.714E-03 0.8355345157 0.0240646135 4085.4660
33 -263.5629851380 0.698E-03 0.8360014618 0.0240813570 4087.4887
34 -263.5628415888 0.693E-03 0.8350653937 0.0240620046 4233.4472
35 -263.5628666332 0.673E-03 0.8352586465 0.0240663428 4356.2800
36 -263.5628874930 0.654E-03 0.8351759314 0.0240775698 4444.7299
37 -263.5629515419 0.608E-03 0.8354215593 0.0240892298 4448.3099
38 -263.5629689710 0.592E-03 0.8350247935 0.0241063690 4480.5699
39 -263.5631259257 0.598E-03 0.8361218270 0.0241302909 4528.0954
40 -263.5631169950 0.583E-03 0.8357113936 0.0241374970 4601.2366
41 -263.5631696554 0.571E-03 0.8358738210 0.0241504613 4739.5619
42 -263.5631541957 0.557E-03 0.8356824826 0.0241513983 4861.8020
43 -263.5631884798 0.545E-03 0.8360491605 0.0241527698 4971.4091
44 -263.5632903377 0.542E-03 0.8366221600 0.0241722806 4973.4159
45 -263.5632699341 0.530E-03 0.8359851544 0.0241816778 5136.9269
47 -263.5632330175 0.525E-03 0.8358228983 0.0241765095 5196.2729
48 -263.5633724034 0.533E-03 0.8366572481 0.0241996734 5227.3139
49 -263.5633471494 0.523E-03 0.8367802201 0.0241877117 5329.2899
50 -263.5633582419 0.512E-03 0.8369155371 0.0241885532 5406.3359
51 -263.5633726638 0.502E-03 0.8369547434 0.0241938256 5518.7000
52 -263.5634025496 0.493E-03 0.8375725072 0.0241862975 5568.1720
54 -263.5633157558 0.482E-03 0.8368197050 0.0241779764 5710.1501
55 -263.5632787268 0.475E-03 0.8366387921 0.0241708484 5732.2541
57 -263.5632727055 0.478E-03 0.8363964012 0.0241735058 5754.6819
58 -263.5632488479 0.470E-03 0.8361778021 0.0241725716 5854.6439
59 -263.5632890942 0.464E-03 0.8365081403 0.0241785360 5886.8218
60 -263.5633101654 0.457E-03 0.8366183095 0.0241820749 5914.9839
61 -263.5633271251 0.450E-03 0.8367409391 0.0241850436 5954.1810
62 -263.5633469874 0.443E-03 0.8366175609 0.0241949591 6055.9799
63 -263.5633764225 0.437E-03 0.8364250562 0.0242092108 6138.0309
67 -263.5632924300 0.413E-03 0.8355901789 0.0242014076 6192.2669
68 -263.5632515671 0.409E-03 0.8354020643 0.0241917652 6275.0619
69 -263.5632774731 0.404E-03 0.8356107384 0.0241949693 6326.4597
70 -263.5633120318 0.400E-03 0.8357330824 0.0242031396 6347.4391
71 -263.5633354963 0.395E-03 0.8357486118 0.0242088307 6449.2764
72 -263.5633719853 0.391E-03 0.8361684979 0.0242117920 6497.0849
73 -263.5634202937 0.389E-03 0.8366251143 0.0242155635 6503.5709
74 -263.5633807614 0.385E-03 0.8363128631 0.0242097684 6606.6172
75 -263.5633940972 0.380E-03 0.8364258759 0.0242118118 6626.8711
76 -263.5635440422 0.367E-03 0.8374335094 0.0242318125 6665.2613
77 -263.5635577172 0.363E-03 0.8376017023 0.0242320358 6726.0720
78 -263.5635062066 0.362E-03 0.8371696697 0.0242266876 6879.4962
80 -263.5635150828 0.354E-03 0.8372903228 0.0242278105 6993.6549
81 -263.5635181781 0.350E-03 0.8375145282 0.0242236142 7020.5437
82 -263.5634510560 0.352E-03 0.8370667284 0.0242139984 7055.2139
83 -263.5634486776 0.348E-03 0.8368230034 0.0242200075 7062.9359
84 -263.5635109392 0.349E-03 0.8372143804 0.0242324066 7146.7381
85 -263.5635195914 0.345E-03 0.8373699348 0.0242331200 7185.7122
86 -263.5635786426 0.346E-03 0.8376247417 0.0242457086 7261.1284
87 -263.5635624394 0.344E-03 0.8377523058 0.0242363605 7263.4140
88 -263.5635927748 0.342E-03 0.8380496334 0.0242381514 7279.5249
89 -263.5636148940 0.339E-03 0.8382815369 0.0242395703 7400.5960
91 -263.5636643834 0.339E-03 0.8387944400 0.0242436719 7486.6269
92 -263.5636615868 0.336E-03 0.8387117875 0.0242439289 7555.5089
93 -263.5636628296 0.332E-03 0.8387054582 0.0242463444 7634.9984
96 -263.5636567675 0.325E-03 0.8386719316 0.0242457266 7689.0211
97 -263.5636649319 0.322E-03 0.8387703583 0.0242455262 7790.4289
98 -263.5636957783 0.318E-03 0.8388055655 0.0242560266 7802.8620
100 -263.5637260295 0.312E-03 0.8388511318 0.0242640790 7900.3066
103 -263.5637691037 0.304E-03 0.8391327715 0.0242723586 7977.8760
104 -263.5637586746 0.301E-03 0.8388794278 0.0242743047 8089.6879
105 -263.5637191638 0.301E-03 0.8384601079 0.0242713491 8205.8720
109 -263.5637698421 0.291E-03 0.8388098644 0.0242778920 8225.7591
110 -263.5637125240 0.285E-03 0.8384817503 0.0242678688 8299.6894
111 -263.5636621424 0.287E-03 0.8380369636 0.0242619031 8328.7654
113 -263.5637220993 0.288E-03 0.8383707138 0.0242730947 8514.5679
116 -263.5636738422 0.285E-03 0.8381982866 0.0242637621 8527.0125
117 -263.5636843966 0.282E-03 0.8383175663 0.0242640166 8544.5570
118 -263.5636203491 0.287E-03 0.8379301086 0.0242528311 8556.2502
119 -263.5636372159 0.285E-03 0.8380192644 0.0242554066 8559.4599
120 -263.5635799104 0.289E-03 0.8375527916 0.0242481378 8730.7396
122 -263.5635282312 0.290E-03 0.8373533946 0.0242347427 8764.5370
123 -263.5635462610 0.288E-03 0.8373895468 0.0242388564 8818.2719
124 -263.5634400585 0.282E-03 0.8366224324 0.0242236897 8961.0299
125 -263.5634605842 0.281E-03 0.8366995934 0.0242288101 8976.5469
126 -263.5634591404 0.278E-03 0.8366808231 0.0242292197 9033.4155
127 -263.5634675072 0.276E-03 0.8366578149 0.0242318604 9060.9099
128 -263.5634590195 0.274E-03 0.8365719968 0.0242305924 9078.9374
129 -263.5634622686 0.272E-03 0.8366660884 0.0242285365 9122.6089
130 -263.5634824799 0.271E-03 0.8367865955 0.0242315411 9145.3265
131 -263.5634852557 0.269E-03 0.8366883485 0.0242345381 9213.3497
134 -263.5634894753 0.262E-03 0.8367428531 0.0242346163 9239.2626
135 -263.5634566048 0.262E-03 0.8366121501 0.0242279882 9261.3336
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.303452 GB ] [ VIRT MEM : 16.178493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26465.453761 s ] [ CPU TIME: 1854325.577865 s ] <<<<< ..
* Number of generators 6445766
.. >>>>> [ RES MEM : 11.303452 GB ] [ VIRT MEM : 16.178493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26465.478640 s ] [ CPU TIME: 1854325.592034 s ] <<<<< ..
* Number of selectors 6445766
* Number of comb teeth 100
* pt2_n_tasks_max 645
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485759
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -263.42642386
# PT2 -0.13703275 0.00026189
# rPT2 -0.13379126 0.00025569
#
# E+PT2 -263.56345660 0.00026189
# E+rPT2 -263.56021511 0.00025569
# ============ =============================
N_det = 10485759
N_states = 1
* State 1
< S^2 > = 4.992195159577136E-003
E = -263.426423855604
Variance = 0.836612150109633
PT norm = 0.155653423496831
PT2 = -0.137032749188923
rPT2 = -0.133791256206106
E+PT2 = -263.563456604793 +/- 2.618893699339083E-004
E+rPT2 = -263.560215111810 +/- 2.556944088027937E-004
-----
Energy components
=================
State 1
---------
Vnn = 209.082044377177
Ven = -1031.96822519688
Vee = 296.423537078642
Vecp = 0.000000000000000E+000
T = 263.036219885461
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1334 -263.29958489
-0.1344 -263.58874008
-0.1354 -263.60571508
-0.1379 -263.59338581
-0.1419 -263.60225980
-0.1529 -263.61317647
-0.1885 -263.59890613
=========== ===================
Wall time: 7:21:37
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