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6-31g furan
2021-01-02 15:30:56 +01:00
Date: 15/12/2020 01:09:53
===============
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 : furan
Task server running : tcp://172.28.1.83:41279
* mo_num 53
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000958 s ] [ CPU TIME: 2.299821 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002588 s ] [ CPU TIME: 2.373791 s ] <<<<< ..
* N_int 1
MO map initialized: 1024596
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018877 s ] [ CPU TIME: 3.107161 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019459 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.020167 s ] [ CPU TIME: 3.165970 s ] <<<<< ..
AO map initialized : 1024596
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019562 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035025 s ] [ CPU TIME: 3.849277 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019604 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038010 s ] [ CPU TIME: 3.996582 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019627 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041096 s ] [ CPU TIME: 4.156307 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044545 s ] [ CPU TIME: 4.355135 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048434 s ] [ CPU TIME: 4.591211 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019806 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049212 s ] [ CPU TIME: 4.639316 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021282 GB ] [ VIRT MEM : 5.058784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089000 s ] [ CPU TIME: 6.684405 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021416 GB ] [ VIRT MEM : 5.058784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092246 s ] [ CPU TIME: 6.895084 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021446 GB ] [ VIRT MEM : 5.058784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095276 s ] [ CPU TIME: 7.092536 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021458 GB ] [ VIRT MEM : 5.058784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098268 s ] [ CPU TIME: 7.288249 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.092041 -0.317778
C 6.000000 0.000000 -1.092041 -0.317778
C 6.000000 0.000000 0.716234 0.986050
C 6.000000 0.000000 -0.716234 0.986050
O 8.000000 0.000000 0.000000 -1.132150
H 1.000000 0.000000 2.044409 -0.813693
H 1.000000 0.000000 -2.044409 -0.813693
H 1.000000 0.000000 1.371462 1.837134
H 1.000000 0.000000 -1.371462 1.837134
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7.19726371765137 MB
Number of AO integrals : 580388
cpu time : 42.8951900000000 s
wall time : 0.709718942642212 s ( x 60.4396859414595 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.030418 GB ] [ VIRT MEM : 5.134060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.781892 s ] [ CPU TIME: 49.019552 s ] <<<<< ..
Buffers : 4.587036 MB / core
33.96227 % in 1.26099109649658 s 17.3644523620605 MB
Molecular integrals provided:
Size of MO map 17.2086219787598 MB
Number of MO integrals: 872151
cpu time : 82.8504130000000 s
wall time : 1.47565293312073 s ( x 56.1449180497930 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.436756 GB ] [ VIRT MEM : 5.715717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.236773 s ] [ CPU TIME: 130.544062 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.436756 GB ] [ VIRT MEM : 5.715717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.238052 s ] [ CPU TIME: 130.635337 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.437561 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.243875 s ] [ CPU TIME: 131.049939 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.437561 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.244682 s ] [ CPU TIME: 131.107870 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.439091 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.260157 s ] [ CPU TIME: 132.206939 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.439163 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.289361 s ] [ CPU TIME: 134.252144 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.439163 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.290130 s ] [ CPU TIME: 134.307307 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.439163 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.291029 s ] [ CPU TIME: 134.371509 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.441345 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.292539 s ] [ CPU TIME: 134.479580 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.441345 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.293295 s ] [ CPU TIME: 134.533608 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.441345 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.311538 s ] [ CPU TIME: 135.826221 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.441345 GB ] [ VIRT MEM : 5.719627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.312290 s ] [ CPU TIME: 135.880193 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.516403 GB ] [ VIRT MEM : 7.594627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.360907 s ] [ CPU TIME: 139.370673 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.516403 GB ] [ VIRT MEM : 7.594627 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.371047 s ] [ CPU TIME: 140.090138 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.518436 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.396267 s ] [ CPU TIME: 141.101551 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.518436 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.397171 s ] [ CPU TIME: 141.164654 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.518436 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.400847 s ] [ CPU TIME: 141.420729 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.518616 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.414428 s ] [ CPU TIME: 142.368883 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.518616 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.417812 s ] [ CPU TIME: 142.605460 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.518616 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.418631 s ] [ CPU TIME: 142.663850 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.518616 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.419461 s ] [ CPU TIME: 142.722062 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.518616 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.420897 s ] [ CPU TIME: 142.822697 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.518616 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.421255 s ] [ CPU TIME: 142.848448 s ] <<<<< ..
* Nuclear repulsion energy 161.1082297787890
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.518616 GB ] [ VIRT MEM : 7.660847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.422106 s ] [ CPU TIME: 142.908156 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.522240 GB ] [ VIRT MEM : 7.664757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.429406 s ] [ CPU TIME: 143.422409 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.522240 GB ] [ VIRT MEM : 7.664757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.430197 s ] [ CPU TIME: 143.478205 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.522491 GB ] [ VIRT MEM : 7.664757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.431205 s ] [ CPU TIME: 143.549273 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.522491 GB ] [ VIRT MEM : 7.664757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.432500 s ] [ CPU TIME: 143.640316 s ] <<<<< ..
* Energy of state 1 -228.5220391118149
* 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 : 0.522629 GB ] [ VIRT MEM : 7.668919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.501060 s ] [ CPU TIME: 148.442796 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.522629 GB ] [ VIRT MEM : 7.668919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.501975 s ] [ CPU TIME: 148.508152 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.522629 GB ] [ VIRT MEM : 7.670418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.502910 s ] [ CPU TIME: 148.575075 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.522629 GB ] [ VIRT MEM : 7.670418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.503287 s ] [ CPU TIME: 148.602575 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 0.522629 GB ] [ VIRT MEM : 7.670418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.503668 s ] [ CPU TIME: 148.629865 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5220391118149
* Estimated memory/thread (Gb) 0.1043081283569336E-06
* Number of virtual MOs 0
* Number of active MOs 48
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 0.524601 GB ] [ VIRT MEM : 7.676674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.534637 s ] [ CPU TIME: 150.142472 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 0.524841 GB ] [ VIRT MEM : 7.676674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.685630 s ] [ CPU TIME: 160.300916 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.525047 GB ] [ VIRT MEM : 7.676674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.690422 s ] [ CPU TIME: 160.645562 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.525097 GB ] [ VIRT MEM : 7.676678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.736829 s ] [ CPU TIME: 163.939578 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.4067278618377695E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.52203911
# PT2 -0.66884635 0.00000000
# rPT2 -0.48162356 0.00000000
#
# E+PT2 -229.19088546 0.00000000
# E+rPT2 -229.00366267 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.522039111815
Variance = 1.36119090968189
PT norm = 0.623484261596316
PT2 = -0.668846350754778
rPT2 = -0.481623560198042
E+PT2 = -229.190885462570 +/- 0.000000000000000E+000
E+rPT2 = -229.003662672013 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.525097 GB ] [ VIRT MEM : 7.676678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.739288 s ] [ CPU TIME: 164.113909 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 = 161.108229778789
Ven = -857.612942612462
Vee = 239.226253338923
Vecp = 0.000000000000000E+000
T = 228.756420382935
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.525360 GB ] [ VIRT MEM : 7.676678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.770984 s ] [ CPU TIME: 166.347990 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.525360 GB ] [ VIRT MEM : 7.676678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.774321 s ] [ CPU TIME: 166.573759 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.525360 GB ] [ VIRT MEM : 7.676678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.777695 s ] [ CPU TIME: 166.802795 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.525597 GB ] [ VIRT MEM : 7.676678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.803180 s ] [ CPU TIME: 168.573309 s ] <<<<< ..
* Energy of state 1 -228.5534186588093
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.525768 GB ] [ VIRT MEM : 7.676678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.856470 s ] [ CPU TIME: 172.298430 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 0.525768 GB ] [ VIRT MEM : 7.676678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.856866 s ] [ CPU TIME: 172.326677 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5534186588093
.. >>>>> [ RES MEM : 0.528282 GB ] [ VIRT MEM : 7.682087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.861986 s ] [ CPU TIME: 172.688871 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 0.528282 GB ] [ VIRT MEM : 7.682087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.862369 s ] [ CPU TIME: 172.716274 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) 0.1576246134936809E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -229.1575946328 0.00 1.2934382920 0.3260104467 0.1075
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.529926 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.983545 s ] [ CPU TIME: 180.504023 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 0.529926 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.983953 s ] [ CPU TIME: 180.533677 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 0.6066961574454823E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.55341866
# PT2 -0.60417597 0.00000000
# rPT2 -0.45563440 0.00000000
#
# E+PT2 -229.15759463 0.00000000
# E+rPT2 -229.00905306 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -228.553418658809
Variance = 1.29343829195560
PT norm = 0.570973245205487
PT2 = -0.604175974009506
rPT2 = -0.455634399785200
E+PT2 = -229.157594632819 +/- 0.000000000000000E+000
E+rPT2 = -229.009053058594 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.706856698637
Vee = 239.219582875531
Vecp = 0.000000000000000E+000
T = 228.825625385508
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4816 -229.10355575
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.530346 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.025772 s ] [ CPU TIME: 183.499658 s ] <<<<< ..
* Energy of state 1 -228.5792854825897
* S^2 of state 1 0.5417426093245142E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.530521 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.081459 s ] [ CPU TIME: 187.433729 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 0.530521 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.081880 s ] [ CPU TIME: 187.463640 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.5792854825897
.. >>>>> [ RES MEM : 0.530521 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.085150 s ] [ CPU TIME: 187.694864 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 0.530521 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.085532 s ] [ CPU TIME: 187.722241 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) 0.1608791574835777E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -229.1196791608 0.00 1.2332673009 0.2603244388 0.1241
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.530560 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.221864 s ] [ CPU TIME: 196.575830 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 0.530560 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.222255 s ] [ CPU TIME: 196.604315 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 0.1142304567255497
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.57928548
# PT2 -0.54039368 0.00000000
# rPT2 -0.42877347 0.00000000
#
# E+PT2 -229.11967916 0.00000000
# E+rPT2 -229.00805895 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 5.417426093245142E-002
E = -228.579285482590
Variance = 1.23326730087074
PT norm = 0.510219990555514
PT2 = -0.540393678248588
rPT2 = -0.428773466282388
E+PT2 = -229.119679160838 +/- 0.000000000000000E+000
E+rPT2 = -229.008058948872 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.772740993151
Vee = 239.203003340697
Vecp = 0.000000000000000E+000
T = 228.882222391075
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4556 -228.99219026
-0.4816 -229.04449631
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.530598 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.263080 s ] [ CPU TIME: 199.458772 s ] <<<<< ..
* Energy of state 1 -228.6000728465838
* S^2 of state 1 0.5305165973812025E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.530697 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.313976 s ] [ CPU TIME: 202.991769 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 0.530697 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.314363 s ] [ CPU TIME: 203.019211 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6000728465838
.. >>>>> [ RES MEM : 0.530697 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.317610 s ] [ CPU TIME: 203.245405 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 0.530697 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.318007 s ] [ CPU TIME: 203.272990 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) 0.1673882454633713E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -229.1003344716 0.00 1.1722773477 0.2331146053 0.1391
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.531494 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.471397 s ] [ CPU TIME: 213.617592 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 0.531494 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.471787 s ] [ CPU TIME: 213.646287 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 0.1579226947693455
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.60007285
# PT2 -0.50026163 0.00000000
# rPT2 -0.40568948 0.00000000
#
# E+PT2 -229.10033447 0.00000000
# E+rPT2 -229.00576233 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 5.305165973812025E-002
E = -228.600072846584
Variance = 1.17227734773750
PT norm = 0.482819433432809
PT2 = -0.500261625039507
rPT2 = -0.405689481650123
E+PT2 = -229.100334471623 +/- 0.000000000000000E+000
E+rPT2 = -229.005762328234 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.790485194076
Vee = 239.179005814985
Vecp = 0.000000000000000E+000
T = 228.903176753718
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4288 -228.96540037
-0.4556 -228.97962721
-0.4816 -229.01645248
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.532318 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.513598 s ] [ CPU TIME: 216.607943 s ] <<<<< ..
* Energy of state 1 -228.6204435129727
* S^2 of state 1 0.6108108663124758E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 17
* Number of unique alpha determinants 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.532375 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.567250 s ] [ CPU TIME: 220.356527 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 0.532375 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.567633 s ] [ CPU TIME: 220.384418 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6204435129727
.. >>>>> [ RES MEM : 0.532375 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.570848 s ] [ CPU TIME: 220.614427 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 0.532375 GB ] [ VIRT MEM : 7.682865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.571234 s ] [ CPU TIME: 220.642633 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) 0.1804064214229584E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -229.0835548246 0.00 1.1105287110 0.2097773994 0.2130
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.532730 GB ] [ VIRT MEM : 7.683006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.797850 s ] [ CPU TIME: 235.600222 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 0.532730 GB ] [ VIRT MEM : 7.683006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.798272 s ] [ CPU TIME: 235.630915 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 0.2012547293729836
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.62044351
# PT2 -0.46311131 0.00000000
# rPT2 -0.38280705 0.00000000
#
# E+PT2 -229.08355482 0.00000000
# E+rPT2 -229.00325056 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 6.108108663124758E-002
E = -228.620443512973
Variance = 1.11052871095780
PT norm = 0.458014627963415
PT2 = -0.463111311610681
rPT2 = -0.382807045188205
E+PT2 = -229.083554824583 +/- 0.000000000000000E+000
E+rPT2 = -229.003250558161 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.806309104432
Vee = 239.148507685658
Vecp = 0.000000000000000E+000
T = 228.929128127013
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4057 -228.96123041
-0.4288 -228.96324884
-0.4556 -228.97271476
-0.4816 -228.99958268
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.534168 GB ] [ VIRT MEM : 7.694889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.840158 s ] [ CPU TIME: 238.573088 s ] <<<<< ..
* Energy of state 1 -228.6473283800480
* S^2 of state 1 0.4367762803356989E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 28
* Number of unique alpha determinants 28
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.534332 GB ] [ VIRT MEM : 7.694889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.894903 s ] [ CPU TIME: 242.419917 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 0.534332 GB ] [ VIRT MEM : 7.694889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.895283 s ] [ CPU TIME: 242.447569 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6473283800480
.. >>>>> [ RES MEM : 0.534332 GB ] [ VIRT MEM : 7.694889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.898813 s ] [ CPU TIME: 242.700285 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 0.534332 GB ] [ VIRT MEM : 7.694889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3.899193 s ] [ CPU TIME: 242.727968 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) 0.2064427733421326E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -229.0666349695 0.00 1.0403795359 0.1827762641 0.3201
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.535641 GB ] [ VIRT MEM : 7.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.234211 s ] [ CPU TIME: 265.427469 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 0.535641 GB ] [ VIRT MEM : 7.710514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.234596 s ] [ CPU TIME: 265.455255 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 0.2581115781829105
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.64732838
# PT2 -0.41930659 0.00000000
# rPT2 -0.35451049 0.00000000
#
# E+PT2 -229.06663497 0.00000000
# E+rPT2 -229.00183887 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 4.367762803356989E-002
E = -228.647328380048
Variance = 1.04037953586280
PT norm = 0.427523407667915
PT2 = -0.419306589413886
rPT2 = -0.354510487012125
E+PT2 = -229.066634969462 +/- 0.000000000000000E+000
E+rPT2 = -229.001838867060 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.805760853197
Vee = 239.100805839059
Vecp = 0.000000000000000E+000
T = 228.949396855301
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3828 -228.98415264
-0.4057 -228.97480528
-0.4288 -228.97115493
-0.4556 -228.97434586
-0.4816 -228.99185280
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.536526 GB ] [ VIRT MEM : 7.710583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.282155 s ] [ CPU TIME: 268.802445 s ] <<<<< ..
* Energy of state 1 -228.6783522273296
* S^2 of state 1 0.2449384594525392E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 55
* Number of unique alpha determinants 55
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.536602 GB ] [ VIRT MEM : 7.710583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.338183 s ] [ CPU TIME: 272.723344 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 0.536602 GB ] [ VIRT MEM : 7.710583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.338571 s ] [ CPU TIME: 272.751261 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.6783522273296
.. >>>>> [ RES MEM : 0.536602 GB ] [ VIRT MEM : 7.710583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.342295 s ] [ CPU TIME: 273.014756 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 0.536602 GB ] [ VIRT MEM : 7.710583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.342675 s ] [ CPU TIME: 273.041987 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) 0.2585154771804809E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
154 -229.0538755623 0.00 0.9695955220 0.1557641925 0.4646
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.536606 GB ] [ VIRT MEM : 7.710583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.821892 s ] [ CPU TIME: 305.939485 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 0.536606 GB ] [ VIRT MEM : 7.710583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.822279 s ] [ CPU TIME: 305.967602 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 0.3220738782699640
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.67835223
# PT2 -0.37552333 0.00000000
# rPT2 -0.32491345 0.00000000
#
# E+PT2 -229.05387556 0.00000000
# E+rPT2 -229.00326568 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 2.449384594525392E-002
E = -228.678352227330
Variance = 0.969595522032378
PT norm = 0.394669725909685
PT2 = -0.375523334996460
rPT2 = -0.324913453295392
E+PT2 = -229.053875562326 +/- 0.000000000000000E+000
E+rPT2 = -229.003265680625 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.808727805229
Vee = 239.051391546208
Vecp = 0.000000000000000E+000
T = 228.970754252903
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3545 -229.01892911
-0.3828 -229.00300748
-0.4057 -228.99212280
-0.4288 -228.98537373
-0.4556 -228.98381678
-0.4816 -228.99372469
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.544926 GB ] [ VIRT MEM : 7.710743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.925828 s ] [ CPU TIME: 313.261424 s ] <<<<< ..
* Energy of state 1 -228.7134945268671
* S^2 of state 1 0.2504485633912035E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 95
* Number of unique alpha determinants 95
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.545094 GB ] [ VIRT MEM : 7.710743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.981491 s ] [ CPU TIME: 317.082806 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 0.545094 GB ] [ VIRT MEM : 7.710743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.981882 s ] [ CPU TIME: 317.110799 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7134945268671
.. >>>>> [ RES MEM : 0.545094 GB ] [ VIRT MEM : 7.710743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.985643 s ] [ CPU TIME: 317.376629 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 0.545094 GB ] [ VIRT MEM : 7.710743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.986019 s ] [ CPU TIME: 317.403447 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) 0.3626608848571777E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
313 -229.0438397320 0.00 0.8869222802 0.1316527099 0.8730
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.545238 GB ] [ VIRT MEM : 7.710743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.877534 s ] [ CPU TIME: 378.100350 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 0.545238 GB ] [ VIRT MEM : 7.710743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.877935 s ] [ CPU TIME: 378.129352 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 0.3936377470941339
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.71349453
# PT2 -0.33034521 0.00000000
# rPT2 -0.29191394 0.00000000
#
# E+PT2 -229.04383973 0.00000000
# E+rPT2 -229.00540847 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.504485633912035E-002
E = -228.713494526867
Variance = 0.886922280194933
PT norm = 0.362839785401062
PT2 = -0.330345205100851
rPT2 = -0.291913943403036
E+PT2 = -229.043839731968 +/- 0.000000000000000E+000
E+rPT2 = -229.005408470270 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.807455159386
Vee = 238.993426933590
Vecp = 0.000000000000000E+000
T = 228.992303920140
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3249 -229.02436361
-0.3545 -229.02201690
-0.3828 -229.01257082
-0.4057 -229.00384711
-0.4288 -228.99715579
-0.4556 -228.99373330
-0.4816 -228.99881803
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.556473 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.096641 s ] [ CPU TIME: 393.747785 s ] <<<<< ..
* Energy of state 1 -228.7536552847379
* S^2 of state 1 0.2787556774369790E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 160
* Number of unique alpha determinants 159
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.556473 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.156800 s ] [ CPU TIME: 397.864187 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 0.556473 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.157187 s ] [ CPU TIME: 397.892830 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7536552847379
.. >>>>> [ RES MEM : 0.556473 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.161047 s ] [ CPU TIME: 398.169363 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 0.556473 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.161427 s ] [ CPU TIME: 398.197063 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) 0.5709517002105713E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
424 -229.0306559580 0.506E-02 0.7828165617 0.1052221051 1.0013
626 -229.0356713282 0.00 0.7949317785 0.1071506994 1.3515
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.557274 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.528294 s ] [ CPU TIME: 490.828106 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 0.557274 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.528699 s ] [ CPU TIME: 490.856947 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 0.4741352230044054
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.75365528
# PT2 -0.28201604 0.00000000
# rPT2 -0.25472236 0.00000000
#
# E+PT2 -229.03567133 0.00000000
# E+rPT2 -229.00837765 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.787556774369790E-002
E = -228.753655284738
Variance = 0.794931778505677
PT norm = 0.327338814412063
PT2 = -0.282016043490233
rPT2 = -0.254722364026681
E+PT2 = -229.035671328228 +/- 0.000000000000000E+000
E+rPT2 = -229.008377648765 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.800893917500
Vee = 238.922673503149
Vecp = 0.000000000000000E+000
T = 229.016335350824
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2919 -229.02871333
-0.3249 -229.02688494
-0.3545 -229.02489950
-0.3828 -229.01877053
-0.4057 -229.01219855
-0.4288 -229.00646587
-0.4556 -229.00263603
=========== ===================
* Number of unique alpha determinants 256
* Number of unique beta determinants 256
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.557491 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.576906 s ] [ CPU TIME: 494.162423 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 0.557491 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.578049 s ] [ CPU TIME: 494.240902 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.557491 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.579286 s ] [ CPU TIME: 494.325530 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.557491 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.580095 s ] [ CPU TIME: 494.380766 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.557491 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.580470 s ] [ CPU TIME: 494.407004 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) 0.2440515905618668E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.7540025188 0.027849 0.196E-01
2 -228.7974394075 0.031754 0.118E-02
3 -228.7980493604 0.031113 0.111E-03
4 -228.7981385150 0.031614 0.132E-05
5 -228.7981410494 0.031613 0.231E-07
6 -228.7981410953 0.031609 0.456E-09
7 -228.7981410962 0.031609 0.948E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.557945 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.635197 s ] [ CPU TIME: 498.188077 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.557945 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.635588 s ] [ CPU TIME: 498.215931 s ] <<<<< ..
* Energy of state 1 -228.7981410962452
* S^2 of state 1 0.3160925550840818E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.558090 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.707246 s ] [ CPU TIME: 502.855924 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 0.558090 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.707648 s ] [ CPU TIME: 502.884805 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.7981410962452
.. >>>>> [ RES MEM : 0.558277 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.716939 s ] [ CPU TIME: 503.539709 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 0.558277 GB ] [ VIRT MEM : 7.841503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.717339 s ] [ CPU TIME: 503.568364 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9877121448516846E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
8 -229.0296125910 0.179E-03 0.6954052519 0.0828042881 1.0565
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.556362 GB ] [ VIRT MEM : 7.852947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.959823 s ] [ CPU TIME: 588.965486 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 0.556362 GB ] [ VIRT MEM : 7.852947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.960246 s ] [ CPU TIME: 588.995966 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 61
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5619017101394546
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.79814110
# PT2 -0.23144357 0.00014276
# rPT2 -0.21374751 0.00013185
#
# E+PT2 -229.02958467 0.00014276
# E+rPT2 -229.01188861 0.00013185
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.160925550840818E-002
E = -228.798141096245
Variance = 0.695417677923376
PT norm = 0.287731684315824
PT2 = -0.231443569299970
rPT2 = -0.213747514695601
E+PT2 = -229.029584665545 +/- 1.427627251882709E-004
E+rPT2 = -229.011888610941 +/- 1.318471616751368E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.804286296751
Vee = 238.853272024539
Vecp = 0.000000000000000E+000
T = 229.044643397178
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2547 -229.03020373
-0.2919 -229.02958257
-0.3249 -229.02840186
-0.3545 -229.02693387
-0.3828 -229.02284316
-0.4057 -229.01803283
-0.4288 -229.01345392
=========== ===================
* Number of unique alpha determinants 431
* Number of unique beta determinants 431
.. >>>>> [ RES MEM : 0.556858 GB ] [ VIRT MEM : 7.852947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.014443 s ] [ CPU TIME: 592.747155 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) 0.4561156034469604E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.7981662108 0.031610 0.196E-01
2 -228.8433263604 0.028529 0.101E-02
3 -228.8439594651 0.027377 0.117E-03
4 -228.8440527744 0.027462 0.236E-05
5 -228.8440570207 0.027411 0.870E-07
6 -228.8440571780 0.027394 0.206E-08
7 -228.8440571822 0.027392 0.514E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.559879 GB ] [ VIRT MEM : 7.852947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.068259 s ] [ CPU TIME: 596.551515 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.559879 GB ] [ VIRT MEM : 7.852947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.068958 s ] [ CPU TIME: 596.601130 s ] <<<<< ..
* Energy of state 1 -228.8440571822045
* S^2 of state 1 0.2739194656811864E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.559948 GB ] [ VIRT MEM : 7.852947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.159872 s ] [ CPU TIME: 602.163016 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 0.559948 GB ] [ VIRT MEM : 7.852947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.160262 s ] [ CPU TIME: 602.190740 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 76
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8440571822045
.. >>>>> [ RES MEM : 0.559948 GB ] [ VIRT MEM : 7.852947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.167783 s ] [ CPU TIME: 602.713645 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 0.559948 GB ] [ VIRT MEM : 7.852947 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.168183 s ] [ CPU TIME: 602.741572 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 76
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1820920109748840E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0260378122 0.397E-03 0.5946976363 0.0600849299 1.4173
24 -229.0260238578 0.123E-03 0.5932678989 0.0601437836 2.4574
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.565163 GB ] [ VIRT MEM : 7.845142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.798255 s ] [ CPU TIME: 784.173496 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 0.565163 GB ] [ VIRT MEM : 7.845142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.798653 s ] [ CPU TIME: 784.202691 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 76
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6508656738551459
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.84405718
# PT2 -0.18201658 0.00012473
# rPT2 -0.17168890 0.00011765
#
# E+PT2 -229.02607376 0.00012473
# E+rPT2 -229.01574609 0.00011765
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 2.739194656811864E-002
E = -228.844057182204
Variance = 0.593547466207842
PT norm = 0.245261910656286
PT2 = -0.182016576108844
rPT2 = -0.171688903965704
E+PT2 = -229.026073758313 +/- 1.247283540129740E-004
E+rPT2 = -229.015746086170 +/- 1.176512318368639E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.861712883155
Vee = 238.815772586689
Vecp = 0.000000000000000E+000
T = 229.093653335473
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2137 -229.03149282
-0.2547 -229.03094293
-0.2919 -229.03040064
-0.3249 -229.02954701
-0.3545 -229.02845283
-0.3828 -229.02562816
-0.4057 -229.02211316
=========== ===================
* Number of unique alpha determinants 852
* Number of unique beta determinants 852
.. >>>>> [ RES MEM : 0.565464 GB ] [ VIRT MEM : 7.845142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.856576 s ] [ CPU TIME: 788.322662 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) 0.8974093943834305E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8440702575 0.027385 0.163E-01
2 -228.8842026945 0.018683 0.905E-03
3 -228.8848014105 0.017432 0.102E-03
4 -228.8848908408 0.017244 0.240E-05
5 -228.8848950031 0.017191 0.119E-06
6 -228.8848952158 0.017178 0.399E-08
7 -228.8848952239 0.017177 0.133E-09
8 -228.8848952242 0.017177 0.425E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.572338 GB ] [ VIRT MEM : 7.847507 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.935857 s ] [ CPU TIME: 794.002929 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.570976 GB ] [ VIRT MEM : 7.845207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.936463 s ] [ CPU TIME: 794.046979 s ] <<<<< ..
* Energy of state 1 -228.8848952241606
* S^2 of state 1 0.1717683789133680E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.570976 GB ] [ VIRT MEM : 7.845207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.263779 s ] [ CPU TIME: 814.799642 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 0.570976 GB ] [ VIRT MEM : 7.845207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.264188 s ] [ CPU TIME: 814.829238 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 88
* pt2_n_tasks_max 1
* PT2 Energy denominator -228.8848952241606
.. >>>>> [ RES MEM : 0.570297 GB ] [ VIRT MEM : 7.844597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.271794 s ] [ CPU TIME: 815.374025 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 0.570297 GB ] [ VIRT MEM : 7.844597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.272190 s ] [ CPU TIME: 815.402949 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 88
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3487282395362854E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0274065601 0.450E-03 0.5084635034 0.0429965171 2.5736
29 -229.0271200660 0.130E-03 0.5073575348 0.0429314487 3.6049
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.586651 GB ] [ VIRT MEM : 7.826267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.245361 s ] [ CPU TIME: 1088.171650 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 0.586651 GB ] [ VIRT MEM : 7.826267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.245728 s ] [ CPU TIME: 1088.199185 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 88
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7257957120439537
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.88489522
# PT2 -0.14220262 0.00011499
# rPT2 -0.13634930 0.00011026
#
# E+PT2 -229.02709785 0.00011499
# E+rPT2 -229.02124453 0.00011026
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.717683789133680E-002
E = -228.884895224161
Variance = 0.507217207409194
PT norm = 0.207192763349371
PT2 = -0.142202620983081
rPT2 = -0.136349303392162
E+PT2 = -229.027097845144 +/- 1.149923118778054E-004
E+rPT2 = -229.021244527553 +/- 1.102590199224141E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.899110068500
Vee = 238.775542225240
Vecp = 0.000000000000000E+000
T = 229.130442840311
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1717 -229.04245893
-0.2137 -229.03715849
-0.2547 -229.03495622
-0.2919 -229.03365037
-0.3249 -229.03250209
-0.3545 -229.03133864
-0.3828 -229.02904946
=========== ===================
* Number of unique alpha determinants 1618
* Number of unique beta determinants 1618
.. >>>>> [ RES MEM : 0.585701 GB ] [ VIRT MEM : 7.824577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.358754 s ] [ CPU TIME: 1096.164954 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) 0.1761622354388237E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.8849058473 0.017183 0.125E-01
2 -228.9180469818 0.010858 0.457E-03
3 -228.9185283050 0.010401 0.852E-04
4 -228.9185858675 0.010422 0.277E-05
5 -228.9185902072 0.010408 0.205E-06
6 -228.9185905519 0.010402 0.113E-07
7 -228.9185905730 0.010401 0.480E-09
8 -228.9185905739 0.010401 0.220E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.584179 GB ] [ VIRT MEM : 7.786812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.519732 s ] [ CPU TIME: 1107.565072 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.581558 GB ] [ VIRT MEM : 7.782223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.520618 s ] [ CPU TIME: 1107.628248 s ] <<<<< ..
* Energy of state 1 -228.9185905739354
* S^2 of state 1 0.1040070041295927E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.582527 GB ] [ VIRT MEM : 7.782223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.725088 s ] [ CPU TIME: 1118.635944 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 0.582527 GB ] [ VIRT MEM : 7.782223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.725499 s ] [ CPU TIME: 1118.665480 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 96
* pt2_n_tasks_max 2
* PT2 Energy denominator -228.9185905739354
.. >>>>> [ RES MEM : 0.580986 GB ] [ VIRT MEM : 7.781216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.734320 s ] [ CPU TIME: 1119.289257 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 0.580986 GB ] [ VIRT MEM : 7.781216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.734725 s ] [ CPU TIME: 1119.318278 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 96
* pt2_n_tasks_max 2
* Number of tasks 10535
* Number of fragmented tasks 295
* Number of threads for PT2 72
* Memory (Gb) 0.6823636889457703E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0292241471 0.645E-03 0.4276167628 0.0305481879 2.4634
18 -229.0294616547 0.188E-03 0.4315734900 0.0304807041 3.5451
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.592987 GB ] [ VIRT MEM : 7.796856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.683808 s ] [ CPU TIME: 1394.576429 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 0.592987 GB ] [ VIRT MEM : 7.796856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.684235 s ] [ CPU TIME: 1394.607627 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 96
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7858792557524775
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.91859057
# PT2 -0.11078863 0.00018546
# rPT2 -0.10751289 0.00017997
#
# E+PT2 -229.02937921 0.00018546
# E+rPT2 -229.02610347 0.00017997
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.040070041295927E-002
E = -228.918590573935
Variance = 0.431100848487557
PT norm = 0.174551827351019
PT2 = -0.110788632961978
rPT2 = -0.107512893521385
E+PT2 = -229.029379206897 +/- 1.854572391620085E-004
E+rPT2 = -229.026103467457 +/- 1.799737380425831E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.887211407066
Vee = 238.714943289725
Vecp = 0.000000000000000E+000
T = 229.145447764616
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1363 -229.04421941
-0.1717 -229.04335686
-0.2137 -229.03990746
-0.2547 -229.03774543
-0.2919 -229.03630331
-0.3249 -229.03509381
-0.3545 -229.03394355
=========== ===================
* Number of unique alpha determinants 2987
* Number of unique beta determinants 2987
.. >>>>> [ RES MEM : 0.584217 GB ] [ VIRT MEM : 7.781208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.770705 s ] [ CPU TIME: 1400.703830 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) 0.3450639545917511E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9185923633 0.010400 0.828E-02
2 -228.9423299557 0.006473 0.230E-03
3 -228.9427646697 0.006378 0.169E-04
4 -228.9427915352 0.006408 0.177E-05
5 -228.9427941825 0.006412 0.235E-06
6 -228.9427944938 0.006417 0.166E-07
7 -228.9427945279 0.006420 0.136E-08
8 -228.9427945306 0.006421 0.102E-09
9 -228.9427945308 0.006421 0.672E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.605946 GB ] [ VIRT MEM : 8.120155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.164728 s ] [ CPU TIME: 1428.996161 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.596817 GB ] [ VIRT MEM : 8.106285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.166528 s ] [ CPU TIME: 1429.125602 s ] <<<<< ..
* Energy of state 1 -228.9427945308355
* S^2 of state 1 0.6421016867668177E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.598454 GB ] [ VIRT MEM : 8.102379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.447359 s ] [ CPU TIME: 1443.927526 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 0.598454 GB ] [ VIRT MEM : 8.102379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.447807 s ] [ CPU TIME: 1443.959351 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -228.9427945308355
.. >>>>> [ RES MEM : 0.597752 GB ] [ VIRT MEM : 8.098473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.458444 s ] [ CPU TIME: 1444.712655 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 0.597752 GB ] [ VIRT MEM : 8.098473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.458894 s ] [ CPU TIME: 1444.744626 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21120
* Number of fragmented tasks 320
* Number of threads for PT2 72
* Memory (Gb) 0.1349263250827789
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0320599626 0.582E-03 0.3750962203 0.0225432572 3.0844
9 -229.0318942397 0.259E-03 0.3732999136 0.0225428668 4.1180
15 -229.0320365393 0.206E-03 0.3738830993 0.0225752981 5.2903
24 -229.0321325189 0.167E-03 0.3746920198 0.0225796973 6.6342
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.765392 GB ] [ VIRT MEM : 8.248375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.993381 s ] [ CPU TIME: 1974.611750 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 0.765392 GB ] [ VIRT MEM : 8.248375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.993836 s ] [ CPU TIME: 1974.644055 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 0.8274338980707671
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.94279453
# PT2 -0.08931700 0.00015168
# rPT2 -0.08734408 0.00014833
#
# E+PT2 -229.03211153 0.00015168
# E+rPT2 -229.03013861 0.00014833
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 6.421016867668177E-003
E = -228.942794530835
Variance = 0.374296779432435
PT norm = 0.150292709419989
PT2 = -8.931699923036267E-002
rPT2 = -8.734408001596676E-002
E+PT2 = -229.032111530066 +/- 1.516844864367213E-004
E+rPT2 = -229.030138610851 +/- 1.483339345776632E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.891773089516
Vee = 238.672424514545
Vecp = 0.000000000000000E+000
T = 229.168324265346
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1075 -229.04761341
-0.1363 -229.04576753
-0.1717 -229.04460068
-0.2137 -229.04185653
-0.2547 -229.03985785
-0.2919 -229.03843174
-0.3249 -229.03724170
=========== ===================
* Number of unique alpha determinants 5414
* Number of unique beta determinants 5414
.. >>>>> [ RES MEM : 0.767555 GB ] [ VIRT MEM : 8.249607 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.148887 s ] [ CPU TIME: 1985.702269 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) 0.6753483042120934E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9427952963 0.006421 0.507E-02
2 -228.9584453295 0.004197 0.317E-03
3 -228.9588338936 0.004272 0.685E-04
4 -228.9589033048 0.004376 0.108E-04
5 -228.9589175784 0.004452 0.155E-05
6 -228.9589199827 0.004469 0.152E-06
7 -228.9589202661 0.004470 0.151E-07
8 -228.9589202935 0.004470 0.123E-08
9 -228.9589202960 0.004469 0.121E-09
10 -228.9589202963 0.004469 0.102E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 0.816414 GB ] [ VIRT MEM : 8.301834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.259039 s ] [ CPU TIME: 2065.431764 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.796352 GB ] [ VIRT MEM : 8.273994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.262002 s ] [ CPU TIME: 2065.645016 s ] <<<<< ..
* Energy of state 1 -228.9589202962724
* S^2 of state 1 0.4469182235206865E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.781013 GB ] [ VIRT MEM : 8.256119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.707290 s ] [ CPU TIME: 2088.129566 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 0.781013 GB ] [ VIRT MEM : 8.256119 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.707735 s ] [ CPU TIME: 2088.163019 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -228.9589202962724
.. >>>>> [ RES MEM : 0.780758 GB ] [ VIRT MEM : 8.254887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.722124 s ] [ CPU TIME: 2089.194643 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 0.780758 GB ] [ VIRT MEM : 8.254887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.722563 s ] [ CPU TIME: 2089.227545 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 46090
* Number of fragmented tasks 4149
* Number of threads for PT2 72
* Memory (Gb) 0.2683059990406036
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0326492046 0.430E-03 0.3273187223 0.0174434137 3.1949
5 -229.0330430998 0.328E-03 0.3285553797 0.0175558752 4.3395
8 -229.0332543646 0.216E-03 0.3290713066 0.0176294165 5.8111
12 -229.0337383469 0.382E-03 0.3318586156 0.0177181060 6.8551
17 -229.0334432926 0.332E-03 0.3307943489 0.0176374860 7.9010
20 -229.0333919471 0.292E-03 0.3302495910 0.0176380194 8.9681
27 -229.0334371284 0.237E-03 0.3302406535 0.0176588366 10.4974
32 -229.0334472124 0.200E-03 0.3302277339 0.0176664600 11.7281
39 -229.0333930075 0.173E-03 0.3298194234 0.0176608312 13.0690
44 -229.0335624498 0.173E-03 0.3307105803 0.0176930149 14.2618
52 -229.0335518706 0.164E-03 0.3308880233 0.0176816401 15.3206
63 -229.0335004013 0.137E-03 0.3305316565 0.0176743077 16.5531
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.046642 GB ] [ VIRT MEM : 8.494038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.423684 s ] [ CPU TIME: 3341.705692 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 1.046642 GB ] [ VIRT MEM : 8.494038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.424190 s ] [ CPU TIME: 3341.742509 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 0.8556996907977323
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.95892030
# PT2 -0.07464141 0.00012051
# rPT2 -0.07334415 0.00011842
#
# E+PT2 -229.03356171 0.00012051
# E+rPT2 -229.03226445 0.00011842
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.469182235206865E-003
E = -228.958920296272
Variance = 0.330826152781365
PT norm = 0.132993902520073
PT2 = -7.464141463131577E-002
rPT2 = -7.334414893709128E-002
E+PT2 = -229.033561710904 +/- 1.205125920972999E-004
E+rPT2 = -229.032264445209 +/- 1.184180866244051E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.897422171848
Vee = 238.640238384900
Vecp = 0.000000000000000E+000
T = 229.190033711887
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0873 -229.04340147
-0.1075 -229.04574613
-0.1363 -229.04538108
-0.1717 -229.04468390
-0.2137 -229.04260775
-0.2547 -229.04091448
-0.2919 -229.03963508
=========== ===================
* Number of unique alpha determinants 9638
* Number of unique beta determinants 9553
.. >>>>> [ RES MEM : 1.049274 GB ] [ VIRT MEM : 8.494038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.741668 s ] [ CPU TIME: 3364.493235 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) 0.1320685409009457
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9589204045 0.004469 0.308E-02
2 -228.9690605625 0.003826 0.382E-03
3 -228.9693708552 0.003995 0.649E-04
4 -228.9694574184 0.004198 0.883E-05
5 -228.9694745450 0.004337 0.126E-05
6 -228.9694767175 0.004395 0.160E-06
7 -228.9694770241 0.004421 0.203E-07
8 -228.9694770651 0.004431 0.228E-08
9 -228.9694770697 0.004434 0.228E-09
10 -228.9694770702 0.004435 0.209E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.133770 GB ] [ VIRT MEM : 8.594673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.490377 s ] [ CPU TIME: 3561.903346 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.093697 GB ] [ VIRT MEM : 8.539001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.495622 s ] [ CPU TIME: 3562.280544 s ] <<<<< ..
* Energy of state 1 -228.9694770702259
* S^2 of state 1 0.4435423067108269E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.064976 GB ] [ VIRT MEM : 8.505711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.374765 s ] [ CPU TIME: 3601.867726 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 1.064976 GB ] [ VIRT MEM : 8.505711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.375363 s ] [ CPU TIME: 3601.910905 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -228.9694770702259
.. >>>>> [ RES MEM : 1.064533 GB ] [ VIRT MEM : 8.505711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.397011 s ] [ CPU TIME: 3603.465278 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 1.064533 GB ] [ VIRT MEM : 8.505711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.397581 s ] [ CPU TIME: 3603.506574 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 93200
* Number of fragmented tasks 4632
* Number of threads for PT2 72
* Memory (Gb) 0.5350653469562531
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0343668151 0.137E-03 0.2989104368 0.0146870420 5.4856
4 -229.0346182557 0.351E-03 0.3001437445 0.0147291391 6.7180
6 -229.0345967214 0.219E-03 0.2991675481 0.0147590673 7.7866
8 -229.0342758916 0.306E-03 0.2981537196 0.0146726813 9.6084
12 -229.0342841675 0.350E-03 0.2976083967 0.0147037072 11.0125
15 -229.0344992775 0.327E-03 0.2991595342 0.0147241151 12.3133
19 -229.0345211164 0.270E-03 0.2993984072 0.0147231628 13.4251
24 -229.0344122750 0.252E-03 0.2989100092 0.0146990422 14.9707
27 -229.0344413375 0.215E-03 0.2989574951 0.0147103804 16.1045
29 -229.0344915005 0.219E-03 0.2991679630 0.0147225192 17.1758
33 -229.0345510146 0.194E-03 0.2993294494 0.0147403370 18.4194
36 -229.0346264272 0.183E-03 0.2999291342 0.0147470178 19.4268
41 -229.0344790966 0.189E-03 0.2991421721 0.0147172140 20.6044
45 -229.0344129342 0.179E-03 0.2987127427 0.0147084421 22.1731
53 -229.0345021961 0.171E-03 0.2993534356 0.0147192398 23.2843
62 -229.0344863942 0.145E-03 0.2993639951 0.0147126770 24.3968
69 -229.0343744985 0.136E-03 0.2987549914 0.0146912113 25.6395
77 -229.0343332041 0.127E-03 0.2986161845 0.0146799374 27.0320
85 -229.0343595366 0.127E-03 0.2988103127 0.0146825955 28.1985
92 -229.0344280249 0.128E-03 0.2992781235 0.0146914151 29.2789
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.485615 GB ] [ VIRT MEM : 8.853573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.172354 s ] [ CPU TIME: 5714.621060 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 1.485615 GB ] [ VIRT MEM : 8.853573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.173451 s ] [ CPU TIME: 5714.699262 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 0.8743653434967026
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.96947707
# PT2 -0.06495095 0.00012798
# rPT2 -0.06401055 0.00012613
#
# E+PT2 -229.03442802 0.00012798
# E+rPT2 -229.03348762 0.00012613
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.435423067108269E-003
E = -228.969477070226
Variance = 0.299278123501156
PT norm = 0.121208147857821
PT2 = -6.495095465586825E-002
rPT2 = -6.401054910769224E-002
E+PT2 = -229.034428024882 +/- 1.279793944567668E-004
E+rPT2 = -229.033487619334 +/- 1.261264188810110E-004
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.892581042398
Vee = 238.606140441100
Vecp = 0.000000000000000E+000
T = 229.208733752284
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0733 -229.04187624
-0.0873 -229.04276291
-0.1075 -229.04466424
-0.1363 -229.04482693
-0.1717 -229.04445815
-0.2137 -229.04285313
-0.2547 -229.04142887
=========== ===================
* Number of unique beta determinants 17389
* Number of unique alpha determinants 17822
.. >>>>> [ RES MEM : 1.529148 GB ] [ VIRT MEM : 8.892288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.875421 s ] [ CPU TIME: 5776.990428 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) 0.2604976855218410
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9694771643 0.004435 0.185E-02
2 -228.9760417597 0.004394 0.238E-03
3 -228.9762130709 0.004501 0.335E-04
4 -228.9762631423 0.004631 0.465E-05
5 -228.9762732985 0.004713 0.706E-06
6 -228.9762746152 0.004760 0.872E-07
7 -228.9762747951 0.004785 0.144E-07
8 -228.9762748260 0.004798 0.225E-08
9 -228.9762748308 0.004804 0.281E-09
10 -228.9762748314 0.004806 0.323E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.672935 GB ] [ VIRT MEM : 9.067516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.234284 s ] [ CPU TIME: 6224.909985 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.592514 GB ] [ VIRT MEM : 8.956669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.244085 s ] [ CPU TIME: 6225.614716 s ] <<<<< ..
* Energy of state 1 -228.9762748314460
* S^2 of state 1 0.4805850694596527E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.497364 GB ] [ VIRT MEM : 8.856010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.645584 s ] [ CPU TIME: 6273.856885 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 1.497364 GB ] [ VIRT MEM : 8.856010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.646409 s ] [ CPU TIME: 6273.916419 s ] <<<<< ..
* Number of selectors 163838
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -228.9762748314460
.. >>>>> [ RES MEM : 1.495674 GB ] [ VIRT MEM : 8.853996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.694415 s ] [ CPU TIME: 6277.363770 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 1.495674 GB ] [ VIRT MEM : 8.853996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.695202 s ] [ CPU TIME: 6277.420546 s ] <<<<< ..
* Number of selectors 163838
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 183164
* Number of fragmented tasks 4973
* Number of threads for PT2 72
* Memory (Gb) 1.068583988621831
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0360055223 0.180E-02 0.2855668764 0.0129663972 9.7046
4 -229.0352032897 0.139E-02 0.2811339735 0.0128253080 11.2369
6 -229.0352210990 0.104E-02 0.2805861924 0.0128578715 12.7733
7 -229.0352269565 0.858E-03 0.2797946007 0.0128962611 14.7042
9 -229.0349687483 0.667E-03 0.2780657521 0.0128618952 17.7402
14 -229.0353354246 0.614E-03 0.2807785939 0.0129012388 19.9460
19 -229.0357777282 0.521E-03 0.2829345204 0.0129907133 22.1491
22 -229.0356498890 0.539E-03 0.2822398395 0.0129676266 23.9870
27 -229.0352970626 0.480E-03 0.2800294672 0.0129130046 27.3998
33 -229.0353142332 0.402E-03 0.2800047466 0.0129189451 29.0172
35 -229.0352386370 0.372E-03 0.2795461412 0.0129080403 30.4390
37 -229.0352752371 0.367E-03 0.2797489700 0.0129147142 32.0115
42 -229.0351972814 0.327E-03 0.2792687613 0.0129032085 33.4980
48 -229.0352629625 0.292E-03 0.2796325122 0.0129162661 34.8440
52 -229.0351209604 0.276E-03 0.2788712437 0.0128892108 36.6730
60 -229.0349834101 0.262E-03 0.2780684007 0.0128651957 38.0790
63 -229.0349613167 0.252E-03 0.2779629041 0.0128610228 39.3861
67 -229.0349103451 0.250E-03 0.2777305572 0.0128502739 40.8930
76 -229.0349086000 0.224E-03 0.2776636768 0.0128516678 42.4762
86 -229.0348687625 0.204E-03 0.2775557512 0.0128397449 43.8470
91 -229.0348636297 0.193E-03 0.2775440391 0.0128383614 44.9450
98 -229.0349001668 0.186E-03 0.2777329252 0.0128458860 46.7730
103 -229.0349399262 0.179E-03 0.2778553198 0.0128570751 47.9200
110 -229.0348878201 0.171E-03 0.2775162388 0.0128489662 48.9525
118 -229.0349006513 0.162E-03 0.2775432267 0.0128533424 50.4713
123 -229.0348954242 0.157E-03 0.2774821427 0.0128537674 51.8614
131 -229.0349115099 0.146E-03 0.2775865315 0.0128561231 54.1402
147 -229.0349792959 0.145E-03 0.2778901258 0.0128713755 55.4530
148 -229.0350039028 0.146E-03 0.2780110369 0.0128763329 57.5990
157 -229.0350258438 0.141E-03 0.2781337541 0.0128803038 58.6220
163 -229.0350224465 0.136E-03 0.2781034011 0.0128800263 59.8200
171 -229.0350457243 0.136E-03 0.2781952688 0.0128857777 60.9867
181 -229.0350479330 0.130E-03 0.2782371005 0.0128853900 62.7412
191 -229.0350607408 0.126E-03 0.2782986734 0.0128883986 63.7628
198 -229.0350642883 0.122E-03 0.2783172604 0.0128892904 65.1312
214 -229.0350672187 0.113E-03 0.2783377700 0.0128898871 66.2460
220 -229.0350456381 0.112E-03 0.2782214376 0.0128857815 67.4354
228 -229.0350525499 0.110E-03 0.2782286411 0.0128881161 68.9585
236 -229.0350184909 0.103E-03 0.2780611063 0.0128809821 70.0744
251 -229.0349325401 0.924E-04 0.2776092698 0.0128643489 71.1742
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.077770 GB ] [ VIRT MEM : 9.337650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.462222 s ] [ CPU TIME: 11366.428178 s ] <<<<< ..
* Number of generators 163838
.. >>>>> [ RES MEM : 2.077770 GB ] [ VIRT MEM : 9.337650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.463022 s ] [ CPU TIME: 11366.485252 s ] <<<<< ..
* Number of selectors 163838
* 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 0.8864869442771554
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.97627483
# PT2 -0.05865931 0.00009177
# rPT2 -0.05791425 0.00009060
#
# E+PT2 -229.03493414 0.00009177
# E+rPT2 -229.03418908 0.00009060
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 4.805850694596527E-003
E = -228.976274831446
Variance = 0.277611692472775
PT norm = 0.113423289127982
PT2 = -5.865930584492211E-002
rPT2 = -5.791424816283932E-002
E+PT2 = -229.034934137291 +/- 9.176939169693843E-005
E+rPT2 = -229.034189079609 +/- 9.060378822995184E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.885953676284
Vee = 238.581143155110
Vecp = 0.000000000000000E+000
T = 229.220305910939
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0640 -229.04085288
-0.0733 -229.04146689
-0.0873 -229.04229836
-0.1075 -229.04395141
-0.1363 -229.04434141
-0.1717 -229.04417572
-0.2137 -229.04289108
=========== ===================
* Number of unique beta determinants 32560
* Number of unique alpha determinants 32440
.. >>>>> [ RES MEM : 2.170414 GB ] [ VIRT MEM : 9.431976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.676353 s ] [ CPU TIME: 11488.826892 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) 0.5134151019155979
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9762748420 0.004806 0.107E-02
2 -228.9803214352 0.005289 0.103E-03
3 -228.9803976212 0.005376 0.134E-04
4 -228.9804169615 0.005470 0.142E-05
5 -228.9804202730 0.005538 0.442E-06
6 -228.9804210302 0.005584 0.833E-07
7 -228.9804212029 0.005614 0.166E-07
8 -228.9804212386 0.005627 0.378E-08
9 -228.9804212460 0.005633 0.618E-09
10 -228.9804212472 0.005636 0.801E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.261726 GB ] [ VIRT MEM : 9.562771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.147573 s ] [ CPU TIME: 12397.995397 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.954144 GB ] [ VIRT MEM : 9.195084 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.203376 s ] [ CPU TIME: 12402.003591 s ] <<<<< ..
* Energy of state 1 -228.9804212472253
* S^2 of state 1 0.5635624106168405E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.879898 GB ] [ VIRT MEM : 9.116543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.836078 s ] [ CPU TIME: 12464.725543 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 1.879898 GB ] [ VIRT MEM : 9.116543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.837258 s ] [ CPU TIME: 12464.810666 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -228.9804212472253
.. >>>>> [ RES MEM : 1.891346 GB ] [ VIRT MEM : 9.127270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.953650 s ] [ CPU TIME: 12473.169196 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 1.891346 GB ] [ VIRT MEM : 9.127270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.954799 s ] [ CPU TIME: 12473.251466 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 358139
* Number of fragmented tasks 5207
* Number of threads for PT2 72
* Memory (Gb) 2.135621407367289
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0353443824 0.199E-02 0.2653418470 0.0117978149 19.7912
5 -229.0351553910 0.109E-02 0.2624181160 0.0118361076 21.9252
6 -229.0351509903 0.912E-03 0.2624622628 0.0118293276 25.8352
8 -229.0352709628 0.125E-02 0.2634104094 0.0118407158 27.0194
9 -229.0352438728 0.109E-02 0.2634562182 0.0118274152 29.1865
12 -229.0353408636 0.862E-03 0.2641949128 0.0118309006 30.8911
15 -229.0354623853 0.683E-03 0.2651158559 0.0118432170 35.1404
19 -229.0350666132 0.571E-03 0.2630070054 0.0117658585 36.3999
20 -229.0349949879 0.546E-03 0.2623343818 0.0117643969 39.9323
24 -229.0348384794 0.444E-03 0.2611990995 0.0117470071 41.1933
28 -229.0350536510 0.401E-03 0.2622969418 0.0117913872 44.5742
32 -229.0350278248 0.361E-03 0.2624042327 0.0117766979 45.6663
34 -229.0351153107 0.344E-03 0.2630039146 0.0117872391 47.4383
35 -229.0351513174 0.336E-03 0.2632381763 0.0117925709 48.7253
37 -229.0352273906 0.314E-03 0.2636749528 0.0118063234 50.6313
38 -229.0352120786 0.306E-03 0.2636191220 0.0118026532 52.3333
43 -229.0351400729 0.279E-03 0.2632747794 0.0117858880 54.0842
47 -229.0351886156 0.281E-03 0.2636279622 0.0117911808 55.2143
49 -229.0352802825 0.295E-03 0.2640362142 0.0118121106 57.8802
51 -229.0352345402 0.285E-03 0.2636784289 0.0118078293 58.9865
56 -229.0352164100 0.280E-03 0.2635692855 0.0118042286 60.1143
60 -229.0352013516 0.261E-03 0.2634801395 0.0118018218 61.1173
63 -229.0351873008 0.252E-03 0.2633148583 0.0118029721 62.9302
68 -229.0352581096 0.244E-03 0.2636419420 0.0118184230 64.1857
76 -229.0352644801 0.225E-03 0.2636866634 0.0118190172 67.1172
84 -229.0352825998 0.211E-03 0.2636890358 0.0118258818 68.7415
85 -229.0352870395 0.211E-03 0.2637308136 0.0118257792 71.4982
92 -229.0354586267 0.216E-03 0.2646633771 0.0118580493 73.2053
97 -229.0354766404 0.209E-03 0.2647933737 0.0118603971 74.7753
105 -229.0353463559 0.197E-03 0.2640414647 0.0118374409 78.1029
123 -229.0351770743 0.181E-03 0.2629995293 0.0118098258 80.4902
125 -229.0352304674 0.183E-03 0.2632411166 0.0118215497 82.4364
134 -229.0352725629 0.175E-03 0.2635013614 0.0118286922 84.5028
138 -229.0352440354 0.171E-03 0.2633521864 0.0118230474 85.6792
144 -229.0352156286 0.164E-03 0.2632122695 0.0118172438 89.2872
155 -229.0352125410 0.154E-03 0.2631936472 0.0118163219 90.4083
161 -229.0352220908 0.148E-03 0.2632151906 0.0118194063 91.9212
167 -229.0352416042 0.144E-03 0.2633407630 0.0118224423 93.5232
172 -229.0352364560 0.141E-03 0.2633640548 0.0118196222 95.9142
180 -229.0352134245 0.136E-03 0.2632017195 0.0118169073 96.9282
186 -229.0351994607 0.132E-03 0.2631436206 0.0118136824 98.0882
192 -229.0351635285 0.130E-03 0.2629451089 0.0118069494 99.1639
203 -229.0351573004 0.125E-03 0.2629271935 0.0118051528 101.9423
216 -229.0351404524 0.115E-03 0.2628305505 0.0118020916 104.1592
221 -229.0351084669 0.113E-03 0.2626581458 0.0117960753 105.5801
231 -229.0351120295 0.113E-03 0.2626610095 0.0117974341 106.5993
241 -229.0351005003 0.112E-03 0.2626182307 0.0117944839 107.8852
247 -229.0351390438 0.112E-03 0.2628256413 0.0118017353 109.7670
259 -229.0351991799 0.110E-03 0.2631295001 0.0118141836 110.7962
264 -229.0352059155 0.110E-03 0.2631707012 0.0118153001 111.9804
271 -229.0352174128 0.108E-03 0.2632266285 0.0118176647 113.5123
278 -229.0351804276 0.107E-03 0.2630274932 0.0118105981 116.8692
307 -229.0351407892 0.100E-03 0.2628281642 0.0118026543 118.9812
317 -229.0351219738 0.979E-04 0.2627528306 0.0117981657 120.3558
329 -229.0351232003 0.960E-04 0.2627394046 0.0117992028 122.6528
336 -229.0351059711 0.921E-04 0.2626401601 0.0117961095 124.0284
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.188389 GB ] [ VIRT MEM : 9.394901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.969475 s ] [ CPU TIME: 21367.956506 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 2.188389 GB ] [ VIRT MEM : 9.394901 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.970622 s ] [ CPU TIME: 21368.038213 s ] <<<<< ..
* Number of selectors 327679
* 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 0.8940269941314765
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98042125
# PT2 -0.05474169 0.00009001
# rPT2 -0.05410282 0.00008896
#
# E+PT2 -229.03516293 0.00009001
# E+rPT2 -229.03452407 0.00008896
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 5.635624106168405E-003
E = -228.980421247225
Variance = 0.262916274086333
PT norm = 0.108666127679364
PT2 = -5.474168592183641E-002
rPT2 = -5.410282209047718E-002
E+PT2 = -229.035162933147 +/- 9.000787662232324E-005
E+rPT2 = -229.034524069316 +/- 8.895743807730743E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.881958071977
Vee = 238.565062030334
Vecp = 0.000000000000000E+000
T = 229.228245015628
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0579 -229.03927922
-0.0640 -229.04026203
-0.0733 -229.04102222
-0.0873 -229.04188202
-0.1075 -229.04341105
-0.1363 -229.04392441
-0.1717 -229.04389216
=========== ===================
* Number of unique beta determinants 63277
* Number of unique alpha determinants 64192
.. >>>>> [ RES MEM : 2.304314 GB ] [ VIRT MEM : 9.483868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.349503 s ] [ CPU TIME: 21610.120896 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) 1.024462524801493
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9804212551 0.005636 0.562E-03
2 -228.9826671506 0.005858 0.358E-04
3 -228.9827022614 0.005777 0.700E-05
4 -228.9827099345 0.005709 0.425E-06
5 -228.9827109745 0.005650 0.135E-06
6 -228.9827111934 0.005611 0.225E-07
7 -228.9827112391 0.005595 0.332E-08
8 -228.9827112470 0.005589 0.702E-09
9 -228.9827112486 0.005586 0.114E-09
10 -228.9827112489 0.005585 0.182E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.994324 GB ] [ VIRT MEM : 10.292496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340.881740 s ] [ CPU TIME: 23635.930347 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.379105 GB ] [ VIRT MEM : 9.558598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340.949932 s ] [ CPU TIME: 23640.828400 s ] <<<<< ..
* Energy of state 1 -228.9827112489124
* S^2 of state 1 0.5585099886851244E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.262764 GB ] [ VIRT MEM : 9.436882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.129761 s ] [ CPU TIME: 23733.798392 s ] <<<<< ..
* Number of generators 655309
.. >>>>> [ RES MEM : 2.262764 GB ] [ VIRT MEM : 9.436882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.131612 s ] [ CPU TIME: 23733.931773 s ] <<<<< ..
* Number of selectors 655309
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -228.9827112489124
.. >>>>> [ RES MEM : 2.344200 GB ] [ VIRT MEM : 9.521385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.427985 s ] [ CPU TIME: 23755.217286 s ] <<<<< ..
* Number of generators 655309
.. >>>>> [ RES MEM : 2.344200 GB ] [ VIRT MEM : 9.521385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.429812 s ] [ CPU TIME: 23755.348458 s ] <<<<< ..
* Number of selectors 655309
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 712745
* Number of fragmented tasks 5330
* Number of threads for PT2 72
* Memory (Gb) 2.605946631841361
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0345095617 0.620E-03 0.2495858822 0.0111310512 36.1305
4 -229.0350589107 0.781E-03 0.2519989863 0.0112599325 39.8793
5 -229.0343317091 0.102E-02 0.2480485796 0.0111259433 43.7294
6 -229.0347702835 0.904E-03 0.2510135241 0.0111849581 47.2317
7 -229.0352624349 0.938E-03 0.2531291913 0.0112948777 51.5408
9 -229.0347634272 0.733E-03 0.2509028275 0.0111802179 55.9107
12 -229.0350793993 0.641E-03 0.2525901063 0.0112399200 58.8587
14 -229.0350534333 0.584E-03 0.2525594291 0.0112279911 60.1788
15 -229.0349904249 0.513E-03 0.2524149177 0.0112079050 62.7948
18 -229.0348735930 0.477E-03 0.2518287663 0.0111830000 64.2907
19 -229.0350510653 0.485E-03 0.2526728319 0.0112213870 70.3287
20 -229.0351209758 0.477E-03 0.2531799772 0.0112296057 71.9601
24 -229.0353646503 0.461E-03 0.2545177973 0.0112769646 74.3477
27 -229.0355797803 0.440E-03 0.2558090880 0.0113149228 78.2243
28 -229.0355158298 0.429E-03 0.2554316295 0.0113039024 81.7484
32 -229.0354201191 0.396E-03 0.2548251991 0.0112880976 91.0497
39 -229.0352228628 0.343E-03 0.2540692615 0.0112396192 93.3128
42 -229.0350797255 0.329E-03 0.2533697135 0.0112093067 95.8111
43 -229.0350758438 0.321E-03 0.2533672703 0.0112077844 99.7677
46 -229.0348868430 0.311E-03 0.2522597329 0.0111758417 102.8033
47 -229.0348838742 0.305E-03 0.2522611992 0.0111745147 104.3997
49 -229.0348672268 0.298E-03 0.2520772365 0.0111749898 105.7127
50 -229.0349249256 0.297E-03 0.2524422161 0.0111835649 107.6596
61 -229.0348892582 0.249E-03 0.2522701551 0.0111764048 110.6349
63 -229.0349728755 0.255E-03 0.2526775989 0.0111936426 112.0966
67 -229.0349406238 0.239E-03 0.2524560398 0.0111897725 113.7517
69 -229.0349533632 0.235E-03 0.2525179110 0.0111924397 116.1517
71 -229.0349570148 0.227E-03 0.2525434011 0.0111927778 119.6029
83 -229.0349229489 0.198E-03 0.2524605568 0.0111828916 122.0247
84 -229.0349109723 0.196E-03 0.2524161037 0.0111798464 123.8077
86 -229.0349235619 0.191E-03 0.2524826053 0.0111820967 128.1345
93 -229.0348781283 0.186E-03 0.2522439026 0.0111732576 133.0757
107 -229.0349019002 0.170E-03 0.2522832866 0.0111813873 138.5815
111 -229.0349598244 0.171E-03 0.2525590097 0.0111936005 141.3291
126 -229.0349644927 0.159E-03 0.2526913386 0.0111907072 144.1566
129 -229.0349453678 0.154E-03 0.2525624380 0.0111879198 145.2057
131 -229.0349378164 0.152E-03 0.2525239453 0.0111863395 148.1931
139 -229.0349765275 0.152E-03 0.2526768868 0.0111956974 149.8657
146 -229.0349547183 0.149E-03 0.2525280124 0.0111926681 151.0307
148 -229.0349621121 0.147E-03 0.2525751865 0.0111941398 153.0905
151 -229.0349483717 0.146E-03 0.2524890257 0.0111919257 154.7013
157 -229.0349398176 0.141E-03 0.2524372400 0.0111902108 157.4828
159 -229.0349385472 0.140E-03 0.2524389184 0.0111897149 158.7219
162 -229.0349636539 0.137E-03 0.2525918661 0.0111938731 160.6137
169 -229.0349952353 0.136E-03 0.2527790577 0.0111994175 162.3470
170 -229.0350020122 0.136E-03 0.2528068002 0.0112010631 164.1388
171 -229.0350036967 0.135E-03 0.2528132911 0.0112013992 165.2262
176 -229.0349938483 0.132E-03 0.2527844268 0.0111985755 167.1247
188 -229.0349857626 0.129E-03 0.2527600345 0.0111965374 168.3849
190 -229.0349851600 0.127E-03 0.2527585853 0.0111961976 169.8117
191 -229.0349929937 0.127E-03 0.2528035793 0.0111975536 171.2410
194 -229.0349788920 0.126E-03 0.2527242264 0.0111951276 176.3957
218 -229.0350124745 0.115E-03 0.2528636680 0.0112027640 183.0323
227 -229.0350582560 0.113E-03 0.2530655441 0.0112130875 184.3757
236 -229.0350679461 0.110E-03 0.2530934383 0.0112156506 187.3662
248 -229.0350572442 0.105E-03 0.2530167013 0.0112142986 192.7787
268 -229.0350782268 0.998E-04 0.2531213096 0.0112186839 194.0913
269 -229.0350779883 0.994E-04 0.2531193813 0.0112186438 196.6103
281 -229.0351018668 0.974E-04 0.2531941599 0.0112249847 200.6940
302 -229.0350659352 0.924E-04 0.2530264987 0.0112171216 204.5242
322 -229.0351248114 0.889E-04 0.2533222107 0.0112290062 206.1081
336 -229.0351473126 0.896E-04 0.2534678505 0.0112323860 208.6963
339 -229.0351388952 0.892E-04 0.2534210178 0.0112308741 214.9418
374 -229.0351305202 0.804E-04 0.2533891673 0.0112290830 221.0028
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.588619 GB ] [ VIRT MEM : 9.855659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 569.500586 s ] [ CPU TIME: 39618.350995 s ] <<<<< ..
* Number of generators 655309
.. >>>>> [ RES MEM : 2.588619 GB ] [ VIRT MEM : 9.855659 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 569.502460 s ] [ CPU TIME: 39618.486033 s ] <<<<< ..
* Number of selectors 655309
* 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 0.8984742951099878
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98271125
# PT2 -0.05241657 0.00007982
# rPT2 -0.05183453 0.00007893
#
# E+PT2 -229.03512782 0.00007982
# E+rPT2 -229.03454578 0.00007893
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.585099886851244E-003
E = -228.982711248912
Variance = 0.253363460120457
PT norm = 0.105966546503790
PT2 = -5.241657278290118E-002
rPT2 = -5.183452759067102E-002
E+PT2 = -229.035127821695 +/- 7.981735683382215E-005
E+rPT2 = -229.034545776503 +/- 7.893104728828849E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.880242480341
Vee = 238.556614537280
Vecp = 0.000000000000000E+000
T = 229.232686915359
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0541 -229.03504182
-0.0579 -229.03778977
-0.0640 -229.03936448
-0.0733 -229.04041958
-0.0873 -229.04140623
-0.1075 -229.04291264
-0.1363 -229.04352435
=========== ===================
* Number of unique beta determinants 127774
* Number of unique alpha determinants 127189
.. >>>>> [ RES MEM : 2.554031 GB ] [ VIRT MEM : 9.819721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 577.745536 s ] [ CPU TIME: 40191.685378 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) 2.047326203435659
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9827112494 0.005585 0.281E-03
2 -228.9838758727 0.005780 0.120E-04
3 -228.9838947474 0.005759 0.356E-05
4 -228.9838976157 0.005751 0.139E-06
5 -228.9838979382 0.005733 0.328E-07
6 -228.9838979944 0.005721 0.661E-08
7 -228.9838980087 0.005714 0.975E-09
8 -228.9838980111 0.005711 0.166E-09
9 -228.9838980115 0.005710 0.248E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.038036 GB ] [ VIRT MEM : 11.601978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.095949 s ] [ CPU TIME: 44613.005459 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.866302 GB ] [ VIRT MEM : 10.135658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.216282 s ] [ CPU TIME: 44618.575556 s ] <<<<< ..
* Energy of state 1 -228.9838980114851
* S^2 of state 1 0.5710096076521339E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.450874 GB ] [ VIRT MEM : 9.717266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 659.025237 s ] [ CPU TIME: 44777.183614 s ] <<<<< ..
* Number of generators 1309983
.. >>>>> [ RES MEM : 2.450874 GB ] [ VIRT MEM : 9.717266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 659.028567 s ] [ CPU TIME: 44777.423135 s ] <<<<< ..
* Number of selectors 1309983
* Number of comb teeth 100
* pt2_n_tasks_max 131
* PT2 Energy denominator -228.9838980114851
.. >>>>> [ RES MEM : 2.617840 GB ] [ VIRT MEM : 9.881355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 659.680847 s ] [ CPU TIME: 44824.270008 s ] <<<<< ..
* Number of generators 1309983
.. >>>>> [ RES MEM : 2.617840 GB ] [ VIRT MEM : 9.881355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 659.684097 s ] [ CPU TIME: 44824.504213 s ] <<<<< ..
* Number of selectors 1309983
* Number of comb teeth 100
* pt2_n_tasks_max 131
* Number of tasks 1405103
* Number of fragmented tasks 5372
* Number of threads for PT2 72
* Memory (Gb) 2.655364395715296
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0346458114 0.362E-03 0.2463245734 0.0108264674 75.3657
4 -229.0351631982 0.597E-03 0.2503728273 0.0108740125 87.2657
5 -229.0351687555 0.413E-03 0.2490775712 0.0109297889 93.8967
6 -229.0360512169 0.971E-03 0.2539810312 0.0110890508 108.2097
7 -229.0359545341 0.825E-03 0.2534206197 0.0110721218 114.9243
8 -229.0357973397 0.775E-03 0.2520624295 0.0110634744 120.7588
9 -229.0356928236 0.649E-03 0.2514714293 0.0110452827 123.0677
12 -229.0357164098 0.552E-03 0.2522831602 0.0110214650 128.0575
14 -229.0358698302 0.494E-03 0.2528138323 0.0110596292 129.3721
15 -229.0358289627 0.481E-03 0.2524394329 0.0110577842 132.8277
18 -229.0359363919 0.446E-03 0.2527883645 0.0110872595 141.2541
19 -229.0359166777 0.422E-03 0.2526513970 0.0110860408 142.5692
20 -229.0359756557 0.406E-03 0.2529190605 0.0110998557 148.1717
23 -229.0359005086 0.387E-03 0.2525675382 0.0110842528 151.2807
24 -229.0358270998 0.377E-03 0.2521822528 0.0110696745 152.8228
25 -229.0357943087 0.363E-03 0.2519465933 0.0110665958 154.1400
27 -229.0356597255 0.348E-03 0.2512527265 0.0110388155 165.0107
28 -229.0356553546 0.331E-03 0.2513247567 0.0110334086 167.1448
30 -229.0356041133 0.317E-03 0.2508948289 0.0110301377 176.6127
32 -229.0356763926 0.308E-03 0.2513528862 0.0110398199 178.6587
34 -229.0354226493 0.330E-03 0.2499432652 0.0109946783 183.9671
39 -229.0355952686 0.313E-03 0.2507441322 0.0110345664 190.2431
41 -229.0355602225 0.305E-03 0.2505978199 0.0110259317 192.1187
42 -229.0355987296 0.300E-03 0.2506989175 0.0110371935 199.4413
44 -229.0356236625 0.290E-03 0.2508948793 0.0110400121 204.6521
46 -229.0355689889 0.274E-03 0.2505985922 0.0110296022 210.3797
49 -229.0356246664 0.265E-03 0.2509214297 0.0110397447 213.7797
54 -229.0354733269 0.275E-03 0.2501416103 0.0110102209 219.0847
60 -229.0353667231 0.245E-03 0.2495163697 0.0109919096 223.1977
63 -229.0353218206 0.234E-03 0.2492287038 0.0109851775 240.6317
78 -229.0351852840 0.203E-03 0.2486281346 0.0109550740 246.8547
87 -229.0352213010 0.191E-03 0.2489882496 0.0109550850 252.7278
93 -229.0352071562 0.183E-03 0.2488585551 0.0109539555 256.3127
98 -229.0351410507 0.177E-03 0.2484792001 0.0109423476 258.8308
100 -229.0351195416 0.174E-03 0.2483735945 0.0109378136 260.4168
105 -229.0351468227 0.177E-03 0.2485540606 0.0109415477 266.0409
114 -229.0350638181 0.168E-03 0.2480278401 0.0109291414 268.4267
115 -229.0350483209 0.167E-03 0.2479381966 0.0109263866 281.3267
126 -229.0350001971 0.159E-03 0.2477049097 0.0109158367 286.3239
138 -229.0350422753 0.152E-03 0.2478713505 0.0109256107 293.4487
145 -229.0350340396 0.146E-03 0.2478280110 0.0109242931 295.8187
149 -229.0350434370 0.144E-03 0.2478507997 0.0109272405 303.3957
154 -229.0350558770 0.143E-03 0.2479191127 0.0109297683 309.9817
155 -229.0351157084 0.149E-03 0.2482524504 0.0109407553 315.5617
176 -229.0351359250 0.135E-03 0.2484306006 0.0109424155 317.4477
181 -229.0351716993 0.135E-03 0.2486099751 0.0109496085 323.3169
194 -229.0351306416 0.130E-03 0.2483296598 0.0109443413 324.6659
198 -229.0351419308 0.129E-03 0.2483702222 0.0109472591 330.1823
201 -229.0351340263 0.127E-03 0.2483327434 0.0109455987 333.5511
205 -229.0351475595 0.126E-03 0.2483941897 0.0109485430 337.7478
213 -229.0351485558 0.124E-03 0.2484037079 0.0109486035 339.8942
221 -229.0351073247 0.117E-03 0.2481791163 0.0109407425 345.1567
226 -229.0351302920 0.114E-03 0.2483049699 0.0109450087 353.7547
241 -229.0350814731 0.110E-03 0.2480361986 0.0109357923 363.4407
258 -229.0350772360 0.105E-03 0.2479875829 0.0109359341 367.0047
264 -229.0350651690 0.103E-03 0.2479102201 0.0109340253 369.8247
287 -229.0350586702 0.959E-04 0.2479357176 0.0109304668 375.8476
288 -229.0350566257 0.956E-04 0.2479269657 0.0109299740 381.2183
313 -229.0350789953 0.901E-04 0.2480110614 0.0109355013 385.9923
317 -229.0350823169 0.917E-04 0.2480192460 0.0109364591 392.3937
359 -229.0350288501 0.823E-04 0.2477099823 0.0109269288 398.4900
362 -229.0350505452 0.826E-04 0.2478313214 0.0109310865 402.4853
367 -229.0350458308 0.819E-04 0.2478085334 0.0109300703 410.9316
394 -229.0350366089 0.773E-04 0.2477706360 0.0109278798 421.5610
423 -229.0350493544 0.737E-04 0.2478273158 0.0109306704 424.0982
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.010677 GB ] [ VIRT MEM : 10.307865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1088.974053 s ] [ CPU TIME: 75352.271884 s ] <<<<< ..
* Number of generators 1309983
.. >>>>> [ RES MEM : 3.010677 GB ] [ VIRT MEM : 10.307865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1088.977389 s ] [ CPU TIME: 75352.508570 s ] <<<<< ..
* Number of selectors 1309983
* Number of comb teeth 100
* pt2_n_tasks_max 131
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9008213080899830
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98389801
# PT2 -0.05118876 0.00006827
# rPT2 -0.05063498 0.00006753
#
# E+PT2 -229.03508677 0.00006827
# E+rPT2 -229.03453299 0.00006753
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.710096076521339E-003
E = -228.983898011485
Variance = 0.248062137654027
PT norm = 0.104579087635761
PT2 = -5.118876249152007E-002
rPT2 = -5.063497858832119E-002
E+PT2 = -229.035086773977 +/- 6.826800384146246E-005
E+rPT2 = -229.034532990073 +/- 6.752944874087403E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.880032798664
Vee = 238.552632555041
Vecp = 0.000000000000000E+000
T = 229.235272453348
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0518 -229.03399325
-0.0541 -229.03471611
-0.0579 -229.03706775
-0.0640 -229.03876696
-0.0733 -229.03996106
-0.0873 -229.04102614
-0.1075 -229.04252095
=========== ===================
* Number of unique beta determinants 261798
* Number of unique alpha determinants 255173
.. >>>>> [ RES MEM : 2.972172 GB ] [ VIRT MEM : 10.310429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1109.958531 s ] [ CPU TIME: 76793.680206 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) 4.109639074653387
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9838980125 0.005710 0.142E-03
2 -228.9844923632 0.005837 0.449E-05
3 -228.9845026762 0.005828 0.147E-05
4 -228.9845036971 0.005826 0.611E-07
5 -228.9845038309 0.005817 0.879E-08
6 -228.9845038478 0.005812 0.201E-08
7 -228.9845038521 0.005808 0.376E-09
8 -228.9845038530 0.005806 0.719E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.440704 GB ] [ VIRT MEM : 13.394527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1263.554087 s ] [ CPU TIME: 86928.837230 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.214333 GB ] [ VIRT MEM : 10.463364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1263.799164 s ] [ CPU TIME: 86935.446789 s ] <<<<< ..
* Energy of state 1 -228.9845038529839
* S^2 of state 1 0.5805548523999603E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.758858 GB ] [ VIRT MEM : 10.001919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1284.818563 s ] [ CPU TIME: 87205.020284 s ] <<<<< ..
* Number of generators 2617346
.. >>>>> [ RES MEM : 2.758858 GB ] [ VIRT MEM : 10.001919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1284.824690 s ] [ CPU TIME: 87205.460437 s ] <<<<< ..
* Number of selectors 2617346
* Number of comb teeth 100
* pt2_n_tasks_max 262
* PT2 Energy denominator -228.9845038529839
.. >>>>> [ RES MEM : 3.080418 GB ] [ VIRT MEM : 10.324696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1286.237938 s ] [ CPU TIME: 87298.561594 s ] <<<<< ..
* Number of generators 2617346
.. >>>>> [ RES MEM : 3.080418 GB ] [ VIRT MEM : 10.324696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1286.244012 s ] [ CPU TIME: 87298.998205 s ] <<<<< ..
* Number of selectors 2617346
* Number of comb teeth 100
* pt2_n_tasks_max 262
* Number of tasks 2783537
* Number of fragmented tasks 5405
* Number of threads for PT2 72
* Memory (Gb) 2.754182940050959
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0339002282 0.127E-02 0.2383532969 0.0106049861 207.3872
4 -229.0349281994 0.140E-02 0.2451768117 0.0107472407 214.4210
5 -229.0351549161 0.105E-02 0.2459126145 0.0108110491 245.7142
7 -229.0346476223 0.734E-03 0.2438850541 0.0106764842 299.2371
12 -229.0342218204 0.527E-03 0.2413162488 0.0106090718 305.0932
13 -229.0342460092 0.483E-03 0.2412583430 0.0106222462 312.1031
15 -229.0342754169 0.502E-03 0.2417397369 0.0106108965 336.3512
18 -229.0343079867 0.451E-03 0.2414655167 0.0106356306 337.8061
19 -229.0343207745 0.426E-03 0.2414509649 0.0106418138 342.5531
20 -229.0342963584 0.407E-03 0.2413750204 0.0106349738 354.8979
22 -229.0342078875 0.371E-03 0.2407381163 0.0106252328 360.6961
23 -229.0341932804 0.355E-03 0.2406313956 0.0106238318 367.9870
27 -229.0342863119 0.356E-03 0.2413537842 0.0106369751 431.5656
34 -229.0344146364 0.315E-03 0.2421252898 0.0106557867 451.1501
40 -229.0346710524 0.298E-03 0.2435945577 0.0107027487 456.8521
41 -229.0347058150 0.293E-03 0.2437810674 0.0107091812 478.2989
42 -229.0347055838 0.286E-03 0.2438073427 0.0107078455 490.2771
71 -229.0347343146 0.200E-03 0.2438682042 0.0107165981 510.1621
76 -229.0347364931 0.199E-03 0.2439339779 0.0107148263 511.9300
78 -229.0347136910 0.194E-03 0.2438193557 0.0107101454 530.1231
85 -229.0347286684 0.184E-03 0.2438355650 0.0107147209 531.5001
89 -229.0347999522 0.188E-03 0.2441431247 0.0107306778 548.1113
96 -229.0347684127 0.176E-03 0.2439518676 0.0107251561 551.4530
103 -229.0347394024 0.166E-03 0.2437794272 0.0107206288 562.7570
110 -229.0347950134 0.160E-03 0.2440551674 0.0107320150 567.1380
112 -229.0348220078 0.159E-03 0.2441608095 0.0107391403 573.2921
115 -229.0348102598 0.156E-03 0.2440673551 0.0107380638 576.7091
120 -229.0349175262 0.162E-03 0.2446169207 0.0107595529 582.3031
121 -229.0349211898 0.161E-03 0.2446574455 0.0107596063 591.8262
123 -229.0349389499 0.158E-03 0.2447509992 0.0107627731 594.0341
126 -229.0349432513 0.155E-03 0.2447593699 0.0107639036 604.7801
136 -229.0349380222 0.150E-03 0.2447274357 0.0107628543 606.3282
137 -229.0349572145 0.151E-03 0.2448498320 0.0107658492 610.7000
138 -229.0349516869 0.150E-03 0.2448075009 0.0107652331 613.0820
139 -229.0349465229 0.149E-03 0.2447865931 0.0107639318 614.7463
142 -229.0350162323 0.150E-03 0.2451475936 0.0107778108 619.6640
144 -229.0350384676 0.149E-03 0.2452874501 0.0107813678 625.7550
149 -229.0350418601 0.145E-03 0.2453333652 0.0107809150 635.9415
154 -229.0350941475 0.149E-03 0.2455977417 0.0107916263 643.7291
160 -229.0350508928 0.143E-03 0.2453532698 0.0107836065 655.7310
170 -229.0351090592 0.138E-03 0.2456947922 0.0107936855 664.5170
172 -229.0351233252 0.136E-03 0.2457581134 0.0107968678 682.8291
182 -229.0351506484 0.130E-03 0.2459118204 0.0108015909 686.8351
192 -229.0351688799 0.125E-03 0.2460515443 0.0108034836 690.2071
201 -229.0351299134 0.120E-03 0.2458426298 0.0107959607 693.8082
203 -229.0351881587 0.119E-03 0.2461513545 0.0108073134 696.1001
211 -229.0351687628 0.115E-03 0.2460258788 0.0108043499 701.7441
213 -229.0351636263 0.114E-03 0.2460101898 0.0108030473 703.0521
215 -229.0351602831 0.113E-03 0.2459934856 0.0108023392 711.0451
220 -229.0351511532 0.113E-03 0.2459479822 0.0108003916 712.1881
221 -229.0351494607 0.112E-03 0.2459315206 0.0108004338 719.9971
224 -229.0351621003 0.113E-03 0.2460297221 0.0108018626 724.4731
232 -229.0351878135 0.113E-03 0.2461545175 0.0108071953 734.4001
239 -229.0351794414 0.110E-03 0.2460910386 0.0108062580 744.4020
253 -229.0351636681 0.105E-03 0.2460102344 0.0108027907 753.9830
270 -229.0351561219 0.104E-03 0.2459218020 0.0108033096 761.1351
272 -229.0351502812 0.103E-03 0.2458894812 0.0108022162 763.4781
279 -229.0351492502 0.999E-04 0.2458848792 0.0108019643 765.9471
280 -229.0351441051 0.997E-04 0.2458580328 0.0108010059 775.9720
297 -229.0351829264 0.959E-04 0.2460883754 0.0108077386 778.3393
302 -229.0351934903 0.950E-04 0.2461410383 0.0108099829 796.9730
317 -229.0352111090 0.922E-04 0.2462251635 0.0108138101 798.7495
322 -229.0352222073 0.926E-04 0.2462692187 0.0108164693 802.3148
331 -229.0352020658 0.915E-04 0.2461539200 0.0108127673 804.6947
338 -229.0352043265 0.905E-04 0.2461608127 0.0108132863 810.0180
350 -229.0351912744 0.862E-04 0.2460517300 0.0108121743 821.6590
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.086342 GB ] [ VIRT MEM : 11.727516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2116.875280 s ] [ CPU TIME: 146277.575828 s ] <<<<< ..
* Number of generators 2617346
.. >>>>> [ RES MEM : 4.086342 GB ] [ VIRT MEM : 11.727516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2116.881384 s ] [ CPU TIME: 146278.014478 s ] <<<<< ..
* Number of selectors 2617346
* Number of comb teeth 100
* pt2_n_tasks_max 262
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9017615936342622
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98450385
# PT2 -0.05071128 0.00008520
# rPT2 -0.05016863 0.00008429
#
# E+PT2 -229.03521513 0.00008520
# E+rPT2 -229.03467248 0.00008429
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 5.805548523999603E-003
E = -228.984503852984
Variance = 0.246182285198738
PT norm = 0.104002889006785
PT2 = -5.071127959462747E-002
rPT2 = -5.016862559279710E-002
E+PT2 = -229.035215132579 +/- 8.519855453846160E-005
E+rPT2 = -229.034672478577 +/- 8.428685724073936E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.879850244806
Vee = 238.550476451090
Vecp = 0.000000000000000E+000
T = 229.236640161943
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0506 -229.04967816
-0.0518 -229.03757782
-0.0541 -229.03585791
-0.0579 -229.03728130
-0.0640 -229.03870621
-0.0733 -229.03982566
-0.0873 -229.04086236
=========== ===================
* Number of unique beta determinants 501199
* Number of unique alpha determinants 481071
.. >>>>> [ RES MEM : 3.968178 GB ] [ VIRT MEM : 12.105019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2177.292837 s ] [ CPU TIME: 150376.830663 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242541
* Number of threads for diagonalization 72
* Memory(Gb) 8.164554998278618
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9845038240 0.005806 0.955E-04
2 -228.9849197865 0.005933 0.260E-05
3 -228.9849266748 0.005930 0.797E-06
4 -228.9849272274 0.005928 0.397E-07
5 -228.9849273072 0.005923 0.488E-08
6 -228.9849273169 0.005918 0.100E-08
7 -228.9849273191 0.005916 0.222E-09
8 -228.9849273196 0.005915 0.464E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.755096 GB ] [ VIRT MEM : 18.264999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2620.894081 s ] [ CPU TIME: 180228.738324 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.146198 GB ] [ VIRT MEM : 12.249359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2621.309392 s ] [ CPU TIME: 180235.629122 s ] <<<<< ..
* Energy of state 1 -228.9849273196118
* S^2 of state 1 0.5914711214097032E-02
* Saved determinants 5242541
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.579494 GB ] [ VIRT MEM : 11.310047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2663.245812 s ] [ CPU TIME: 180722.715664 s ] <<<<< ..
* Number of generators 5225284
.. >>>>> [ RES MEM : 3.579494 GB ] [ VIRT MEM : 11.310047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2663.257540 s ] [ CPU TIME: 180723.559276 s ] <<<<< ..
* Number of selectors 5225284
* Number of comb teeth 100
* pt2_n_tasks_max 523
* PT2 Energy denominator -228.9849273196118
.. >>>>> [ RES MEM : 4.147644 GB ] [ VIRT MEM : 11.879719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2666.085736 s ] [ CPU TIME: 180891.010938 s ] <<<<< ..
* Number of generators 5225284
.. >>>>> [ RES MEM : 4.147644 GB ] [ VIRT MEM : 11.879719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2666.096862 s ] [ CPU TIME: 180891.021981 s ] <<<<< ..
* Number of selectors 5225284
* Number of comb teeth 100
* pt2_n_tasks_max 523
* Number of tasks 5513056
* Number of fragmented tasks 5425
* Number of threads for PT2 72
* Memory (Gb) 2.951584259718656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0360351758 0.573E-03 0.2489649471 0.0108581875 371.0461
4 -229.0362115317 0.388E-03 0.2503505885 0.0108803103 446.2535
5 -229.0359427837 0.418E-03 0.2484247006 0.0108497487 479.7401
6 -229.0353400712 0.719E-03 0.2447820066 0.0107462281 534.9022
7 -229.0355808538 0.630E-03 0.2465373434 0.0107747296 556.9962
8 -229.0352439718 0.629E-03 0.2443427067 0.0107277565 620.3252
9 -229.0353988230 0.581E-03 0.2447954631 0.0107736059 684.9162
12 -229.0353749795 0.474E-03 0.2448934217 0.0107592884 693.0280
14 -229.0354446866 0.422E-03 0.2456466260 0.0107572410 720.4472
15 -229.0359191839 0.595E-03 0.2483314191 0.0108418520 737.1094
17 -229.0359413370 0.572E-03 0.2486130643 0.0108409929 756.6922
18 -229.0358138678 0.542E-03 0.2479234899 0.0108169229 780.6202
19 -229.0357129412 0.522E-03 0.2474186569 0.0107977680 802.9502
20 -229.0356745943 0.493E-03 0.2471683122 0.0107915954 838.8022
23 -229.0354030752 0.468E-03 0.2455079685 0.0107474961 857.4292
25 -229.0354274287 0.426E-03 0.2456733884 0.0107492538 858.5602
27 -229.0356134515 0.445E-03 0.2466178878 0.0107881218 925.7362
28 -229.0356602680 0.439E-03 0.2468973675 0.0107953153 927.6562
29 -229.0356273987 0.424E-03 0.2466586672 0.0107904104 940.5171
30 -229.0358508293 0.456E-03 0.2478248401 0.0108357657 959.4771
31 -229.0357583816 0.444E-03 0.2472441026 0.0108217088 984.4812
34 -229.0356776892 0.397E-03 0.2469507104 0.0107991713 1018.4024
39 -229.0355674699 0.361E-03 0.2460376637 0.0107923956 1022.8874
40 -229.0354578752 0.368E-03 0.2453875118 0.0107733800 1035.7572
41 -229.0354066270 0.362E-03 0.2451496342 0.0107619822 1070.9952
43 -229.0355246295 0.353E-03 0.2457350346 0.0107859242 1088.1741
47 -229.0356007748 0.345E-03 0.2460768990 0.0108017652 1103.7111
56 -229.0356798921 0.305E-03 0.2465945117 0.0108132057 1110.7322
58 -229.0356207079 0.298E-03 0.2463296551 0.0108004718 1114.7022
60 -229.0356629199 0.305E-03 0.2466051588 0.0108070653 1136.5006
63 -229.0356765495 0.295E-03 0.2466424117 0.0108103460 1150.5096
68 -229.0355519310 0.288E-03 0.2459557358 0.0107873167 1155.2061
71 -229.0355831907 0.278E-03 0.2462209365 0.0107892819 1169.2971
72 -229.0355427553 0.277E-03 0.2460062128 0.0107815122 1173.6122
74 -229.0355728962 0.272E-03 0.2461082700 0.0107896538 1179.3481
76 -229.0355876273 0.265E-03 0.2461312821 0.0107948283 1184.4101
78 -229.0355274329 0.262E-03 0.2458008315 0.0107834818 1194.3241
80 -229.0355528733 0.256E-03 0.2458956789 0.0107904313 1195.8152
81 -229.0355356750 0.253E-03 0.2458214296 0.0107865471 1202.7472
84 -229.0354597789 0.249E-03 0.2454269140 0.0107716276 1207.2141
86 -229.0354956452 0.246E-03 0.2456354064 0.0107782373 1211.5481
87 -229.0355345330 0.246E-03 0.2458304810 0.0107860388 1228.8451
91 -229.0355075017 0.240E-03 0.2456510479 0.0107820635 1239.5908
93 -229.0355036541 0.236E-03 0.2456613294 0.0107800494 1267.7422
103 -229.0354294653 0.220E-03 0.2452789728 0.0107655520 1274.3794
104 -229.0354126214 0.219E-03 0.2452162858 0.0107616456 1282.0614
105 -229.0354230447 0.217E-03 0.2452664501 0.0107638191 1289.5179
110 -229.0354513164 0.211E-03 0.2454728990 0.0107670166 1301.1485
113 -229.0354300214 0.206E-03 0.2453423344 0.0107637252 1309.9983
114 -229.0354199310 0.204E-03 0.2452836802 0.0107620162 1314.3123
123 -229.0353562509 0.196E-03 0.2449443996 0.0107498736 1321.3008
124 -229.0353409079 0.195E-03 0.2448728904 0.0107465243 1336.9003
125 -229.0353633118 0.195E-03 0.2449822427 0.0107514154 1353.5152
126 -229.0353550659 0.193E-03 0.2449258402 0.0107502428 1356.2562
131 -229.0353902287 0.188E-03 0.2451668105 0.0107548614 1367.2452
134 -229.0353529190 0.187E-03 0.2449523826 0.0107482016 1371.9212
137 -229.0353668151 0.184E-03 0.2449963806 0.0107521264 1383.8803
142 -229.0354288746 0.179E-03 0.2453344340 0.0107638436 1394.1023
144 -229.0354010039 0.178E-03 0.2452090856 0.0107579181 1399.5838
146 -229.0353787347 0.177E-03 0.2450558339 0.0107548113 1400.6873
149 -229.0353680658 0.173E-03 0.2450250958 0.0107520225 1422.9712
152 -229.0353520371 0.170E-03 0.2449314693 0.0107491906 1430.9262
157 -229.0353455064 0.165E-03 0.2449325749 0.0107467838 1438.3524
159 -229.0353373336 0.164E-03 0.2448940387 0.0107450420 1442.4063
162 -229.0353284635 0.162E-03 0.2448864853 0.0107417801 1444.6304
167 -229.0353497044 0.159E-03 0.2450178292 0.0107453740 1454.5062
168 -229.0353564201 0.158E-03 0.2450703242 0.0107458272 1466.3431
170 -229.0353463892 0.156E-03 0.2450106634 0.0107441437 1470.5813
171 -229.0353510045 0.155E-03 0.2450208395 0.0107454789 1482.7083
175 -229.0353992667 0.154E-03 0.2452748392 0.0107549293 1486.2438
181 -229.0354154160 0.149E-03 0.2453545755 0.0107581529 1493.1573
182 -229.0354263811 0.149E-03 0.2454259418 0.0107597830 1506.2555
186 -229.0354196097 0.147E-03 0.2454113463 0.0107578350 1526.5613
194 -229.0353895975 0.142E-03 0.2451983851 0.0107540995 1539.2653
198 -229.0354202253 0.139E-03 0.2453346106 0.0107610838 1541.8991
201 -229.0354131107 0.138E-03 0.2452890105 0.0107598780 1556.2252
216 -229.0354123699 0.127E-03 0.2452309630 0.0107614953 1560.4513
218 -229.0354054119 0.126E-03 0.2451917046 0.0107601261 1564.0303
221 -229.0353908859 0.125E-03 0.2451064900 0.0107575377 1580.3753
228 -229.0354026034 0.122E-03 0.2451579786 0.0107602603 1586.3662
232 -229.0354033398 0.121E-03 0.2451643081 0.0107602616 1598.8532
239 -229.0353638330 0.123E-03 0.2449729793 0.0107519455 1609.7938
245 -229.0353557847 0.121E-03 0.2449366722 0.0107501003 1612.4063
250 -229.0353737591 0.118E-03 0.2450232521 0.0107538058 1614.5932
251 -229.0353745117 0.118E-03 0.2450405809 0.0107535721 1620.1383
253 -229.0353797197 0.117E-03 0.2450789947 0.0107542761 1621.1604
255 -229.0353944825 0.117E-03 0.2451769206 0.0107565085 1632.3543
264 -229.0353814163 0.115E-03 0.2450685327 0.0107553813 1640.9102
271 -229.0353680730 0.114E-03 0.2449934009 0.0107530989 1657.7063
272 -229.0353551487 0.112E-03 0.2449339375 0.0107501670 1658.9415
281 -229.0353369730 0.110E-03 0.2448282798 0.0107469224 1668.4524
288 -229.0353153076 0.108E-03 0.2447217877 0.0107423666 1672.6605
297 -229.0353144121 0.107E-03 0.2447131946 0.0107423767 1679.2266
300 -229.0353071839 0.107E-03 0.2446770718 0.0107409319 1686.4882
308 -229.0353094915 0.105E-03 0.2446710567 0.0107419430 1688.9708
310 -229.0353052469 0.105E-03 0.2446467227 0.0107411553 1693.2002
312 -229.0353060058 0.104E-03 0.2446566189 0.0107411397 1701.2775
317 -229.0352985224 0.103E-03 0.2446153887 0.0107398392 1712.7790
322 -229.0353007222 0.102E-03 0.2446198855 0.0107405466 1714.3637
329 -229.0353106445 0.101E-03 0.2446731301 0.0107424629 1728.2822
339 -229.0353106563 0.991E-04 0.2446801303 0.0107421062 1729.7912
340 -229.0353044788 0.990E-04 0.2446479325 0.0107408908 1747.3299
350 -229.0353188808 0.986E-04 0.2447291282 0.0107436456 1754.3913
369 -229.0353264352 0.942E-04 0.2447734529 0.0107451181 1759.7161
378 -229.0353060817 0.932E-04 0.2446680880 0.0107410369 1761.8910
379 -229.0353008614 0.931E-04 0.2446434646 0.0107399311 1768.9176
380 -229.0353016810 0.928E-04 0.2446452676 0.0107401728 1771.9249
388 -229.0353080562 0.924E-04 0.2446967065 0.0107408014 1779.9634
389 -229.0353146334 0.924E-04 0.2447312590 0.0107420729 1783.6802
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.636921 GB ] [ VIRT MEM : 13.278938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4467.264176 s ] [ CPU TIME: 308725.379718 s ] <<<<< ..
* Number of generators 5225284
.. >>>>> [ RES MEM : 5.636921 GB ] [ VIRT MEM : 13.278938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4467.275310 s ] [ CPU TIME: 308725.390770 s ] <<<<< ..
* Number of selectors 5225284
* Number of comb teeth 100
* pt2_n_tasks_max 523
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9023972396947106
Summary at N_det = 5242541
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98492732
# PT2 -0.05039025 0.00009085
# rPT2 -0.04985470 0.00008989
#
# E+PT2 -229.03531757 0.00009085
# E+rPT2 -229.03478202 0.00008989
# ============ =============================
N_det = 5242541
N_states = 1
* State 1
< S^2 > = 5.914711214097032E-003
E = -228.984927319612
Variance = 0.244760201658405
PT norm = 0.103644607662937
PT2 = -5.039025369528850E-002
rPT2 = -4.985470425702106E-002
E+PT2 = -229.035317573307 +/- 9.085386567838499E-005
E+rPT2 = -229.034782023869 +/- 8.988826750889147E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.879290890579
Vee = 238.548738903102
Vecp = 0.000000000000000E+000
T = 229.237394889077
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0502 -229.05217921
-0.0506 -229.05061321
-0.0518 -229.03998258
-0.0541 -229.03694500
-0.0579 -229.03765681
-0.0640 -229.03880315
-0.0733 -229.03981384
=========== ===================
* Number of unique beta determinants 868985
* Number of unique alpha determinants 879879
.. >>>>> [ RES MEM : 5.416641 GB ] [ VIRT MEM : 13.803497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4666.094440 s ] [ CPU TIME: 322404.061601 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10475291
* Number of threads for diagonalization 72
* Memory(Gb) 16.01978527009487
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9849254312 0.005915 0.106E-03
2 -228.9854033731 0.006105 0.290E-05
3 -228.9854108408 0.006112 0.891E-06
4 -228.9854114531 0.006114 0.410E-07
5 -228.9854115342 0.006111 0.531E-08
6 -228.9854115443 0.006110 0.816E-09
7 -228.9854115461 0.006109 0.151E-09
8 -228.9854115465 0.006109 0.292E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.696724 GB ] [ VIRT MEM : 25.885727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6200.654811 s ] [ CPU TIME: 427467.920703 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.487305 GB ] [ VIRT MEM : 13.865204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6201.471713 s ] [ CPU TIME: 427475.136123 s ] <<<<< ..
* Energy of state 1 -228.9854115464583
* S^2 of state 1 0.6108559261379354E-02
* Saved determinants 10475291
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.381359 GB ] [ VIRT MEM : 12.812603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6286.123511 s ] [ CPU TIME: 428366.315449 s ] <<<<< ..
* Number of generators 10422625
.. >>>>> [ RES MEM : 5.381359 GB ] [ VIRT MEM : 12.812603 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6286.146461 s ] [ CPU TIME: 428367.964144 s ] <<<<< ..
* Number of selectors 10422625
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -228.9854115464583
.. >>>>> [ RES MEM : 6.296005 GB ] [ VIRT MEM : 13.731384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6291.962911 s ] [ CPU TIME: 428675.518685 s ] <<<<< ..
* Number of generators 10422625
.. >>>>> [ RES MEM : 6.296005 GB ] [ VIRT MEM : 13.731384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6291.984753 s ] [ CPU TIME: 428675.540417 s ] <<<<< ..
* Number of selectors 10422625
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 10766701
* Number of fragmented tasks 5448
* Number of threads for PT2 72
* Memory (Gb) 3.330494522117078
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0352178107 0.134E-02 0.2399134422 0.0106976259 631.1996
4 -229.0349294365 0.103E-02 0.2388300990 0.0106270200 737.9884
5 -229.0350250746 0.794E-03 0.2390149320 0.0106608053 821.6100
6 -229.0349177159 0.647E-03 0.2391104903 0.0106050504 920.2098
7 -229.0350596533 0.592E-03 0.2405675004 0.0106036307 991.4184
8 -229.0351669431 0.562E-03 0.2413647380 0.0106174084 1083.4691
9 -229.0354973794 0.601E-03 0.2429417433 0.0106906108 1145.8614
11 -229.0357164913 0.552E-03 0.2440767223 0.0107302825 1176.9814
12 -229.0357294920 0.502E-03 0.2444441068 0.0107198467 1208.9564
14 -229.0352565381 0.565E-03 0.2420319399 0.0106246164 1274.4098
15 -229.0352445501 0.531E-03 0.2422624021 0.0106101786 1300.5654
17 -229.0352636633 0.469E-03 0.2422805147 0.0106182246 1309.1225
18 -229.0353345479 0.457E-03 0.2426842200 0.0106313953 1341.8864
19 -229.0352553202 0.439E-03 0.2422733192 0.0106155001 1387.6654
20 -229.0353185228 0.421E-03 0.2425858510 0.0106276274 1451.3180
21 -229.0352549554 0.405E-03 0.2422247544 0.0106160157 1460.3694
22 -229.0352329155 0.390E-03 0.2420915765 0.0106125559 1492.9676
23 -229.0351983532 0.374E-03 0.2420272673 0.0106019982 1499.9098
25 -229.0351271853 0.361E-03 0.2417275303 0.0105847751 1501.0055
26 -229.0351387986 0.346E-03 0.2417157806 0.0105900311 1514.6326
27 -229.0350707370 0.340E-03 0.2412464739 0.0105817152 1592.1121
28 -229.0350772013 0.322E-03 0.2413276604 0.0105807955 1644.4870
29 -229.0350343714 0.311E-03 0.2409619957 0.0105784236 1650.8724
30 -229.0351648110 0.328E-03 0.2416068120 0.0106057818 1702.7285
31 -229.0351241495 0.307E-03 0.2414648263 0.0105949268 1719.2174
32 -229.0350840327 0.300E-03 0.2413774936 0.0105836703 1763.8249
34 -229.0351785072 0.300E-03 0.2420208492 0.0105968586 1775.4944
35 -229.0352209901 0.294E-03 0.2421797575 0.0106074632 1789.4044
36 -229.0351369427 0.287E-03 0.2417339949 0.0105931758 1835.5525
40 -229.0351856406 0.294E-03 0.2418376972 0.0106086329 1837.2664
41 -229.0351439632 0.290E-03 0.2415950622 0.0106011685 1886.9650
42 -229.0351887026 0.286E-03 0.2418309274 0.0106097341 1892.3158
43 -229.0351622964 0.282E-03 0.2416665842 0.0106053595 1904.2124
44 -229.0351718423 0.276E-03 0.2417514854 0.0106063480 1907.5405
45 -229.0352056212 0.267E-03 0.2419189830 0.0106136715 1948.3174
48 -229.0351356481 0.254E-03 0.2415656127 0.0105996626 1979.6285
52 -229.0351315602 0.248E-03 0.2416196735 0.0105963570 1985.0144
53 -229.0351388124 0.244E-03 0.2416422950 0.0105983839 1987.0584
54 -229.0351235779 0.239E-03 0.2415283829 0.0105967858 1992.3204
55 -229.0351622380 0.238E-03 0.2417809703 0.0106025656 2014.0335
58 -229.0351615374 0.227E-03 0.2417090749 0.0106045714 2025.3215
63 -229.0351077053 0.213E-03 0.2415063493 0.0105910305 2053.8164
67 -229.0350779842 0.204E-03 0.2412922859 0.0105876844 2064.9145
69 -229.0351235460 0.201E-03 0.2415270586 0.0105964704 2084.5205
73 -229.0351098637 0.196E-03 0.2415685824 0.0105893948 2087.0426
74 -229.0351054214 0.194E-03 0.2415307294 0.0105888324 2099.0334
75 -229.0351826540 0.206E-03 0.2419108180 0.0106046286 2100.1434
77 -229.0352254615 0.199E-03 0.2421414141 0.0106124466 2128.5115
78 -229.0351837931 0.201E-03 0.2419093380 0.0106047038 2134.0746
80 -229.0351682968 0.202E-03 0.2417603713 0.0106043923 2149.5044
81 -229.0351419999 0.198E-03 0.2416531676 0.0105977485 2162.7975
84 -229.0351255470 0.192E-03 0.2415243007 0.0105959003 2188.3885
86 -229.0351097567 0.189E-03 0.2413988657 0.0105942737 2192.5595
87 -229.0351091983 0.187E-03 0.2413964989 0.0105941949 2194.4274
89 -229.0351444801 0.182E-03 0.2415617502 0.0106017198 2197.6535
91 -229.0351404317 0.180E-03 0.2415643559 0.0105997420 2225.4494
93 -229.0351682217 0.177E-03 0.2416639599 0.0106068818 2232.5270
96 -229.0351351841 0.174E-03 0.2414883157 0.0106003470 2241.9866
97 -229.0351501940 0.172E-03 0.2415799044 0.0106029565 2254.8594
100 -229.0351935499 0.176E-03 0.2418130244 0.0106109648 2261.4615
103 -229.0352439968 0.177E-03 0.2420818226 0.0106207383 2263.3305
104 -229.0352405612 0.174E-03 0.2420742723 0.0106195258 2277.5544
105 -229.0352481486 0.172E-03 0.2421592403 0.0106196649 2306.4589
113 -229.0352536218 0.163E-03 0.2422221689 0.0106194973 2312.8064
114 -229.0353005449 0.168E-03 0.2424454625 0.0106294646 2330.8435
118 -229.0353136380 0.163E-03 0.2425434625 0.0106313910 2339.3934
120 -229.0352981247 0.161E-03 0.2424678086 0.0106281835 2363.9825
123 -229.0353212808 0.158E-03 0.2425672795 0.0106335171 2383.2191
124 -229.0352954525 0.158E-03 0.2424165345 0.0106289141 2385.0915
125 -229.0352947602 0.156E-03 0.2424173724 0.0106286054 2386.6096
126 -229.0353204253 0.157E-03 0.2425312885 0.0106343677 2398.3939
128 -229.0353355495 0.158E-03 0.2426338013 0.0106365057 2419.1599
131 -229.0353059243 0.157E-03 0.2424868316 0.0106302895 2420.3713
134 -229.0352857824 0.154E-03 0.2423892766 0.0106261712 2436.5164
136 -229.0352925256 0.152E-03 0.2424325010 0.0106273300 2460.5794
142 -229.0352794130 0.152E-03 0.2423511247 0.0106252508 2474.8950
144 -229.0352771251 0.150E-03 0.2423116167 0.0106259384 2495.9565
149 -229.0352809763 0.147E-03 0.2423522609 0.0106260666 2501.8642
151 -229.0352559366 0.144E-03 0.2422120779 0.0106214713 2503.6387
152 -229.0352523686 0.143E-03 0.2421922496 0.0106208325 2556.8324
159 -229.0353109808 0.143E-03 0.2424987822 0.0106322934 2579.2230
165 -229.0353275000 0.139E-03 0.2425745084 0.0106361198 2591.5941
168 -229.0353280219 0.137E-03 0.2425981766 0.0106355738 2593.9590
169 -229.0353162025 0.137E-03 0.2425451022 0.0106330891 2605.8084
171 -229.0353084896 0.136E-03 0.2425109338 0.0106313555 2611.1546
172 -229.0353231929 0.136E-03 0.2426046176 0.0106335373 2621.1610
175 -229.0352976467 0.135E-03 0.2424715761 0.0106285262 2638.0336
176 -229.0353165608 0.135E-03 0.2425607470 0.0106325794 2641.3907
177 -229.0353006623 0.133E-03 0.2424753144 0.0106295913 2663.7063
182 -229.0353096389 0.130E-03 0.2425122232 0.0106316892 2675.5064
189 -229.0353296321 0.128E-03 0.2426192139 0.0106354427 2696.1660
191 -229.0353278378 0.126E-03 0.2426284152 0.0106346229 2697.2332
194 -229.0353308407 0.127E-03 0.2426411979 0.0106353815 2712.4896
195 -229.0353177172 0.127E-03 0.2425665143 0.0106330026 2714.5215
197 -229.0353346247 0.127E-03 0.2426624105 0.0106360092 2721.6113
201 -229.0353107365 0.124E-03 0.2425290894 0.0106315624 2737.7944
214 -229.0352364741 0.117E-03 0.2421552976 0.0106162981 2756.1226
215 -229.0352324110 0.116E-03 0.2421401305 0.0106154076 2771.4135
216 -229.0352428320 0.116E-03 0.2421937605 0.0106175402 2777.1029
221 -229.0352630280 0.117E-03 0.2422608485 0.0106229729 2781.5105
227 -229.0352641479 0.113E-03 0.2422658040 0.0106232696 2789.9925
228 -229.0352686243 0.112E-03 0.2422924687 0.0106240380 2796.1034
230 -229.0352584865 0.112E-03 0.2422395768 0.0106220233 2798.4391
232 -229.0352562390 0.111E-03 0.2422293939 0.0106215090 2823.3655
242 -229.0352629974 0.108E-03 0.2422623914 0.0106227466 2837.0187
244 -229.0352468240 0.108E-03 0.2421729857 0.0106196933 2849.7924
251 -229.0352815828 0.106E-03 0.2423495980 0.0106266525 2865.4986
260 -229.0353014808 0.105E-03 0.2425036710 0.0106290460 2881.4514
264 -229.0353044206 0.105E-03 0.2424907041 0.0106308346 2898.8395
270 -229.0353032974 0.104E-03 0.2425080199 0.0106298148 2906.9095
272 -229.0353092377 0.103E-03 0.2425268892 0.0106313673 2908.1669
276 -229.0353320545 0.104E-03 0.2426453149 0.0106359384 2913.9094
277 -229.0353244439 0.104E-03 0.2426024105 0.0106345557 2924.8125
284 -229.0353534751 0.103E-03 0.2427329232 0.0106409646 2942.4116
292 -229.0353401179 0.101E-03 0.2426749372 0.0106378619 2943.4988
293 -229.0353385034 0.100E-03 0.2426652919 0.0106375703 2947.2954
294 -229.0353392575 0.100E-03 0.2426691877 0.0106376766 2959.0964
297 -229.0353432647 0.998E-04 0.2426929324 0.0106383894 2964.2985
298 -229.0353532412 0.999E-04 0.2427587317 0.0106399504 2995.8463
307 -229.0353714926 0.979E-04 0.2428532408 0.0106436153 2996.8857
322 -229.0353792123 0.952E-04 0.2428884764 0.0106452502 2998.8446
325 -229.0353898993 0.947E-04 0.2429479745 0.0106471852 3003.8965
328 -229.0353932651 0.939E-04 0.2429524019 0.0106482790 3005.7593
331 -229.0353923805 0.938E-04 0.2429552797 0.0106477896 3046.2729
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.264854 GB ] [ VIRT MEM : 15.574547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9372.682741 s ] [ CPU TIME: 646400.519227 s ] <<<<< ..
* Number of generators 10422625
.. >>>>> [ RES MEM : 7.264854 GB ] [ VIRT MEM : 15.574547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9372.705487 s ] [ CPU TIME: 646400.541854 s ] <<<<< ..
* Number of selectors 10422625
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9032032865030245
Summary at N_det = 10475291
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98541155
# PT2 -0.04997727 0.00009300
# rPT2 -0.04945075 0.00009202
#
# E+PT2 -229.03538882 0.00009300
# E+rPT2 -229.03486230 0.00009202
# ============ =============================
N_det = 10475291
N_states = 1
* State 1
< S^2 > = 6.108559261379354E-003
E = -228.985411546458
Variance = 0.242929430497387
PT norm = 0.103185800175506
PT2 = -4.997726984894135E-002
rPT2 = -4.945075239026332E-002
E+PT2 = -229.035388816307 +/- 9.300127300387955E-005
E+rPT2 = -229.034862298849 +/- 9.202149171402859E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.879439944553
Vee = 238.547223175624
Vecp = 0.000000000000000E+000
T = 229.238575443682
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0499 -229.04468936
-0.0502 -229.04779373
-0.0506 -229.04889998
-0.0518 -229.04147990
-0.0541 -229.03785915
-0.0579 -229.03802112
-0.0640 -229.03892719
=========== ===================
* Number of unique beta determinants 1530835
* Number of unique alpha determinants 1497588
.. >>>>> [ RES MEM : 8.544426 GB ] [ VIRT MEM : 17.994793 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10098.168457 s ] [ CPU TIME: 696568.268270 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20874179
* Number of threads for diagonalization 72
* Memory(Gb) 31.38465037941933
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9854070377 0.006111 0.156E-03
2 -228.9861137784 0.006392 0.502E-05
3 -228.9861251269 0.006403 0.165E-05
4 -228.9861262405 0.006407 0.559E-07
5 -228.9861263643 0.006404 0.870E-08
6 -228.9861263803 0.006403 0.117E-08
7 -228.9861263831 0.006402 0.183E-09
8 -228.9861263835 0.006402 0.282E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 26.819542 GB ] [ VIRT MEM : 41.868340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15774.850623 s ] [ CPU TIME: 1089420.296734 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.312286 GB ] [ VIRT MEM : 17.760899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15776.568299 s ] [ CPU TIME: 1089427.660264 s ] <<<<< ..
* Energy of state 1 -228.9861263835472
* S^2 of state 1 0.6401710654425602E-02
* Saved determinants 20874179
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.189919 GB ] [ VIRT MEM : 15.500404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15946.747271 s ] [ CPU TIME: 1091116.358119 s ] <<<<< ..
* Number of generators 20394048
.. >>>>> [ RES MEM : 8.189919 GB ] [ VIRT MEM : 15.500404 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15946.791621 s ] [ CPU TIME: 1091119.543743 s ] <<<<< ..
* Number of selectors 20394048
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -228.9861263835472
.. >>>>> [ RES MEM : 10.548588 GB ] [ VIRT MEM : 17.877865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15959.446853 s ] [ CPU TIME: 1091683.721494 s ] <<<<< ..
* Number of generators 20394048
.. >>>>> [ RES MEM : 10.548588 GB ] [ VIRT MEM : 17.877865 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15959.489262 s ] [ CPU TIME: 1091683.763742 s ] <<<<< ..
* Number of selectors 20394048
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 20739457
* Number of fragmented tasks 5478
* Number of threads for PT2 72
* Memory (Gb) 4.065415698885918
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0359969659 0.118E-02 0.2417275586 0.0106404371 939.4206
4 -229.0357976592 0.868E-03 0.2415644275 0.0105739089 1070.9896
5 -229.0360324614 0.704E-03 0.2415867267 0.0106698552 1270.8977
6 -229.0365469139 0.783E-03 0.2448869031 0.0107419024 1387.7192
7 -229.0361939990 0.786E-03 0.2433732922 0.0106617574 1456.0397
8 -229.0357032097 0.853E-03 0.2404896754 0.0105784970 1597.2600
9 -229.0356376294 0.739E-03 0.2394681083 0.0105946404 1712.1116
10 -229.0355368920 0.666E-03 0.2387897320 0.0105837236 1724.8007
11 -229.0355884973 0.618E-03 0.2398219662 0.0105671252 1741.4388
12 -229.0358647207 0.669E-03 0.2415271494 0.0106081539 1815.2806
13 -229.0355855666 0.675E-03 0.2398981534 0.0105610638 1839.0856
14 -229.0355249489 0.631E-03 0.2395112213 0.0105493733 1882.9737
15 -229.0354348024 0.609E-03 0.2390394179 0.0105308829 2014.3346
18 -229.0357408002 0.580E-03 0.2404304173 0.0106034738 2042.8226
19 -229.0357024313 0.550E-03 0.2404678400 0.0105865713 2125.9586
20 -229.0356276724 0.522E-03 0.2400322531 0.0105730340 2188.6074
21 -229.0355307829 0.506E-03 0.2395469286 0.0105548273 2196.9196
23 -229.0355013628 0.463E-03 0.2396634411 0.0105387025 2229.8187
24 -229.0353924897 0.446E-03 0.2392412513 0.0105094948 2258.1906
25 -229.0355804208 0.468E-03 0.2403510163 0.0105430413 2268.5267
26 -229.0353848575 0.491E-03 0.2392511059 0.0105082280 2346.5141
27 -229.0353496621 0.476E-03 0.2391113915 0.0104981397 2405.4237
28 -229.0353700760 0.459E-03 0.2392231475 0.0105030176 2478.9536
29 -229.0353070176 0.448E-03 0.2389280282 0.0104881595 2503.8116
30 -229.0352802792 0.438E-03 0.2388569023 0.0104794889 2544.9205
31 -229.0352898071 0.419E-03 0.2388940518 0.0104821075 2546.8006
32 -229.0353093127 0.406E-03 0.2389750776 0.0104865517 2618.5676
33 -229.0352535262 0.398E-03 0.2386184549 0.0104781869 2649.4978
34 -229.0353433778 0.386E-03 0.2392747733 0.0104880165 2706.7226
36 -229.0352826624 0.376E-03 0.2388976994 0.0104778231 2784.2779
40 -229.0352735413 0.339E-03 0.2387186456 0.0104787692 2789.0507
41 -229.0352768073 0.330E-03 0.2386956027 0.0104806328 2795.7496
42 -229.0352532571 0.323E-03 0.2386220794 0.0104745028 2870.0766
43 -229.0353182502 0.315E-03 0.2389813634 0.0104870161 2880.8996
44 -229.0353510935 0.309E-03 0.2391549166 0.0104935927 2927.6277
46 -229.0353833317 0.298E-03 0.2394076165 0.0104971087 2943.8587
49 -229.0353694874 0.283E-03 0.2394896719 0.0104888551 2955.3986
50 -229.0353989432 0.279E-03 0.2396482464 0.0104948425 2965.3461
51 -229.0354004644 0.273E-03 0.2395745576 0.0104982323 3006.0996
52 -229.0354135216 0.266E-03 0.2396982818 0.0104987778 3020.2246
54 -229.0354133500 0.264E-03 0.2396886962 0.0104994615 3029.7867
56 -229.0353416661 0.261E-03 0.2393315159 0.0104844441 3040.9437
58 -229.0353144217 0.249E-03 0.2391442966 0.0104802864 3060.8326
60 -229.0353225325 0.239E-03 0.2392502081 0.0104795651 3068.7938
61 -229.0353310340 0.235E-03 0.2393459180 0.0104793331 3081.0103
63 -229.0352544324 0.234E-03 0.2389524922 0.0104640806 3110.5395
67 -229.0353610719 0.240E-03 0.2394582533 0.0104867059 3130.3256
70 -229.0353364806 0.231E-03 0.2393357195 0.0104816067 3138.5127
71 -229.0353766511 0.232E-03 0.2394996343 0.0104913025 3166.1048
74 -229.0352942385 0.231E-03 0.2390354218 0.0104758715 3187.1435
76 -229.0352663897 0.226E-03 0.2388941184 0.0104698864 3213.8596
77 -229.0352818688 0.218E-03 0.2389932912 0.0104721569 3233.2825
78 -229.0352574439 0.217E-03 0.2388719771 0.0104671062 3241.0668
80 -229.0352314084 0.212E-03 0.2387631178 0.0104614280 3254.5036
81 -229.0352656359 0.208E-03 0.2389730349 0.0104669338 3258.0732
82 -229.0352474988 0.206E-03 0.2388725205 0.0104635363 3295.6510
84 -229.0352680919 0.204E-03 0.2389870461 0.0104672139 3302.9747
85 -229.0352561828 0.202E-03 0.2389260422 0.0104648337 3324.0900
86 -229.0352700160 0.200E-03 0.2390333715 0.0104662952 3344.5700
89 -229.0352904717 0.197E-03 0.2391077052 0.0104714131 3350.9268
91 -229.0352750844 0.197E-03 0.2390175206 0.0104684932 3365.6426
92 -229.0352566327 0.196E-03 0.2389118564 0.0104651048 3374.8817
93 -229.0352631458 0.194E-03 0.2389590742 0.0104661520 3405.4628
98 -229.0352593054 0.188E-03 0.2389003891 0.0104669460 3413.3806
100 -229.0352043820 0.189E-03 0.2386021903 0.0104563771 3419.3046
101 -229.0351816804 0.188E-03 0.2384901445 0.0104517016 3441.2945
103 -229.0351489729 0.186E-03 0.2383137466 0.0104454803 3458.6347
104 -229.0351770858 0.187E-03 0.2385189374 0.0104487615 3469.3517
107 -229.0351659285 0.185E-03 0.2384384677 0.0104474792 3488.4886
109 -229.0351764455 0.182E-03 0.2385213976 0.0104484151 3489.6567
110 -229.0351687520 0.181E-03 0.2384837468 0.0104467028 3524.1677
113 -229.0352075942 0.178E-03 0.2387094015 0.0104531893 3541.9766
114 -229.0351788911 0.179E-03 0.2385350654 0.0104483827 3560.7266
118 -229.0351574363 0.176E-03 0.2384398760 0.0104434505 3573.1349
120 -229.0351587318 0.173E-03 0.2384537346 0.0104434584 3577.0058
122 -229.0351472409 0.172E-03 0.2383982223 0.0104411756 3586.1267
123 -229.0351581144 0.170E-03 0.2384566395 0.0104434198 3619.8306
124 -229.0351382598 0.170E-03 0.2383656177 0.0104392054 3645.8076
128 -229.0351843688 0.167E-03 0.2386191757 0.0104477065 3670.7369
129 -229.0351564501 0.168E-03 0.2384668888 0.0104424194 3685.5807
134 -229.0351502803 0.163E-03 0.2384690388 0.0104398736 3697.4434
136 -229.0351212318 0.160E-03 0.2383145780 0.0104342233 3735.8966
137 -229.0351310887 0.160E-03 0.2383825707 0.0104355411 3744.7476
138 -229.0351300738 0.158E-03 0.2383637874 0.0104357605 3748.4427
143 -229.0351252587 0.158E-03 0.2383264823 0.0104351416 3774.4173
146 -229.0351040858 0.157E-03 0.2382166771 0.0104308809 3778.0423
147 -229.0351276407 0.158E-03 0.2383611194 0.0104348235 3785.0457
148 -229.0351061567 0.158E-03 0.2382476719 0.0104306321 3810.4179
149 -229.0351150399 0.157E-03 0.2382987889 0.0104321587 3818.4476
152 -229.0350932783 0.156E-03 0.2381944502 0.0104276791 3845.5988
153 -229.0350926596 0.155E-03 0.2381891482 0.0104275772 3856.7769
154 -229.0350813311 0.154E-03 0.2381274393 0.0104255162 3868.1037
156 -229.0350705839 0.152E-03 0.2380608353 0.0104237436 3893.9469
157 -229.0350760713 0.150E-03 0.2380824059 0.0104251222 3898.6137
160 -229.0350640323 0.149E-03 0.2380037644 0.0104231543 3941.0861
163 -229.0350472870 0.147E-03 0.2379187269 0.0104197028 3997.4286
174 -229.0350877308 0.145E-03 0.2381556116 0.0104265228 3998.5346
175 -229.0350909667 0.144E-03 0.2381764002 0.0104269826 4027.8466
177 -229.0350773401 0.143E-03 0.2381179649 0.0104238429 4035.0439
182 -229.0350717424 0.140E-03 0.2380948845 0.0104224040 4061.5837
186 -229.0350318266 0.138E-03 0.2378722677 0.0104149783 4083.1356
188 -229.0350365954 0.137E-03 0.2378808024 0.0104164726 4084.5197
190 -229.0350386793 0.138E-03 0.2378840485 0.0104171320 4098.2592
191 -229.0350418602 0.137E-03 0.2378924118 0.0104180927 4103.6985
193 -229.0350633345 0.137E-03 0.2380227648 0.0104218132 4106.1877
194 -229.0350737818 0.137E-03 0.2380843720 0.0104236236 4120.7057
197 -229.0350969064 0.135E-03 0.2381787490 0.0104290285 4131.1001
201 -229.0350967249 0.134E-03 0.2381703909 0.0104292091 4152.0950
203 -229.0350974764 0.131E-03 0.2381603981 0.0104297990 4161.3680
207 -229.0350902553 0.129E-03 0.2381078300 0.0104288744 4198.2496
215 -229.0351324134 0.126E-03 0.2383351287 0.0104372717 4204.0439
216 -229.0351255715 0.126E-03 0.2382962708 0.0104360182 4226.3014
221 -229.0351263276 0.123E-03 0.2382883805 0.0104365923 4238.3843
224 -229.0351643508 0.122E-03 0.2384597395 0.0104453644 4252.3329
227 -229.0351765080 0.122E-03 0.2385314784 0.0104475462 4257.0279
229 -229.0351614009 0.122E-03 0.2384445225 0.0104449166 4265.3387
230 -229.0351631850 0.121E-03 0.2384681755 0.0104447776 4270.1790
231 -229.0351596361 0.121E-03 0.2384393403 0.0104444196 4290.1297
232 -229.0351492791 0.121E-03 0.2383784029 0.0104426607 4300.8821
241 -229.0351296351 0.119E-03 0.2382503303 0.0104398244 4320.7946
245 -229.0351303123 0.117E-03 0.2382467575 0.0104402251 4338.2553
247 -229.0351287861 0.116E-03 0.2382175446 0.0104407732 4339.4794
250 -229.0351201952 0.115E-03 0.2381669949 0.0104392121 4343.0691
251 -229.0351077808 0.115E-03 0.2381021721 0.0104367747 4364.1467
257 -229.0351497320 0.116E-03 0.2383282039 0.0104447564 4369.4998
258 -229.0351602770 0.116E-03 0.2383866324 0.0104466918 4381.9156
259 -229.0351742672 0.116E-03 0.2384574135 0.0104495745 4385.7705
264 -229.0351701706 0.114E-03 0.2384555408 0.0104481110 4433.4186
270 -229.0351669862 0.111E-03 0.2384290980 0.0104477579 4435.7674
271 -229.0351679062 0.111E-03 0.2384360887 0.0104478270 4447.7607
272 -229.0351706007 0.110E-03 0.2384692982 0.0104475809 4460.3709
276 -229.0351572249 0.109E-03 0.2384099695 0.0104448233 4474.5785
286 -229.0351898304 0.107E-03 0.2385742333 0.0104514938 4476.8286
288 -229.0351943588 0.106E-03 0.2385819858 0.0104529198 4494.6936
293 -229.0351915772 0.105E-03 0.2385574453 0.0104527029 4518.8425
297 -229.0352117940 0.105E-03 0.2386660597 0.0104565653 4542.4426
302 -229.0352240316 0.103E-03 0.2387025027 0.0104600610 4561.7468
308 -229.0352337437 0.102E-03 0.2387345224 0.0104625888 4578.1717
311 -229.0352298715 0.102E-03 0.2387129640 0.0104618840 4581.9965
313 -229.0352243895 0.101E-03 0.2386803583 0.0104609257 4586.9666
316 -229.0352206819 0.101E-03 0.2386531467 0.0104604094 4590.6026
322 -229.0352192594 0.990E-04 0.2386266102 0.0104608036 4611.7437
328 -229.0352312696 0.976E-04 0.2386927146 0.0104630528 4619.7306
329 -229.0352335734 0.973E-04 0.2387137251 0.0104632142 4676.4754
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.221844 GB ] [ VIRT MEM : 18.798542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20703.723527 s ] [ CPU TIME: 1424843.181628 s ] <<<<< ..
* Number of generators 20394048
.. >>>>> [ RES MEM : 11.221844 GB ] [ VIRT MEM : 18.798542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20703.766192 s ] [ CPU TIME: 1424843.224133 s ] <<<<< ..
* Number of selectors 20394048
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9048192442324852
Summary at N_det = 20874179
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98612638
# PT2 -0.04912232 0.00009333
# rPT2 -0.04861356 0.00009237
#
# E+PT2 -229.03524871 0.00009333
# E+rPT2 -229.03473994 0.00009237
# ============ =============================
N_det = 20874179
N_states = 1
* State 1
< S^2 > = 6.401710654425602E-003
E = -228.986126383547
Variance = 0.238809820818507
PT norm = 0.102300821544905
PT2 = -4.912232161077743E-002
rPT2 = -4.861355845224981E-002
E+PT2 = -229.035248705158 +/- 9.333227992781128E-005
E+rPT2 = -229.034739941999 +/- 9.236563128475856E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.879637447024
Vee = 238.544960736150
Vecp = 0.000000000000000E+000
T = 229.240320548537
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0495 -229.02763501
-0.0499 -229.03228816
-0.0502 -229.03616083
-0.0506 -229.03988651
-0.0518 -229.03923883
-0.0541 -229.03751452
-0.0579 -229.03784917
=========== ===================
* Number of unique beta determinants 2536040
* Number of unique alpha determinants 2544601
.. >>>>> [ RES MEM : 15.462521 GB ] [ VIRT MEM : 26.321381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23621.094129 s ] [ CPU TIME: 1626360.272615 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41535888
* Number of threads for diagonalization 72
* Memory(Gb) 61.23727364093065
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9861136432 0.006407 0.242E-03
2 -228.9871979513 0.006806 0.997E-05
3 -228.9872169779 0.006817 0.320E-05
4 -228.9872192753 0.006820 0.107E-06
5 -228.9872195212 0.006814 0.204E-07
6 -228.9872195593 0.006808 0.347E-08
7 -228.9872195679 0.006803 0.779E-09
8 -228.9872195698 0.006801 0.149E-09
9 -228.9872195702 0.006800 0.281E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 53.833603 GB ] [ VIRT MEM : 73.976215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49559.182430 s ] [ CPU TIME: 3416346.475533 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.150467 GB ] [ VIRT MEM : 26.007446 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49562.723128 s ] [ CPU TIME: 3416355.182074 s ] <<<<< ..
* Energy of state 1 -228.9872195701786
* S^2 of state 1 0.6799588768914223E-02
* Saved determinants 41535888
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.539852 GB ] [ VIRT MEM : 21.973328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49903.417683 s ] [ CPU TIME: 3419484.820796 s ] <<<<< ..
* Number of generators 37162639
.. >>>>> [ RES MEM : 14.539852 GB ] [ VIRT MEM : 21.973328 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49903.501175 s ] [ CPU TIME: 3419490.815183 s ] <<<<< ..
* Number of selectors 37162639
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -228.9872195701786
.. >>>>> [ RES MEM : 18.904877 GB ] [ VIRT MEM : 26.461136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49928.996946 s ] [ CPU TIME: 3420566.956819 s ] <<<<< ..
* Number of generators 37162639
.. >>>>> [ RES MEM : 18.904877 GB ] [ VIRT MEM : 26.461136 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49929.077767 s ] [ CPU TIME: 3420567.037388 s ] <<<<< ..
* Number of selectors 37162639
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 37508131
* Number of fragmented tasks 5507
* Number of threads for PT2 72
* Memory (Gb) 5.443207478262484
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0323412951 0.650E-03 0.2189284866 0.0096391553 55483.9493
4 -229.0331329386 0.953E-03 0.2228319978 0.0098007467 67357.8899
5 -229.0337213725 0.930E-03 0.2245446817 0.0099682578 77778.8509
6 -229.0342103582 0.894E-03 0.2276708685 0.0100387531 88184.2083
7 -229.0343276857 0.792E-03 0.2283764038 0.0100542075 95368.1613
8 -229.0342254119 0.699E-03 0.2275014781 0.0100491321 **********
9 -229.0345781730 0.697E-03 0.2295966528 0.0101114562 **********
10 -229.0347013428 0.604E-03 0.2304754835 0.0101285053 **********
11 -229.0345518865 0.538E-03 0.2296879853 0.0100968458 **********
12 -229.0344327510 0.490E-03 0.2289127550 0.0100782293 **********
13 -229.0344923095 0.459E-03 0.2294660747 0.0100858892 **********
14 -229.0344964021 0.417E-03 0.2296455906 0.0100795258 **********
15 -229.0347270557 0.437E-03 0.2307933120 0.0101262316 **********
16 -229.0348549041 0.429E-03 0.2318527177 0.0101386058 **********
17 -229.0347117751 0.411E-03 0.2308808501 0.0101196552 **********
18 -229.0347098490 0.387E-03 0.2307855176 0.0101222618 **********
19 -229.0347558307 0.369E-03 0.2311836359 0.0101259757 **********
20 -229.0347050602 0.358E-03 0.2307091363 0.0101237645 **********
21 -229.0346932634 0.341E-03 0.2305843786 0.0101241364 **********
22 -229.0347670226 0.324E-03 0.2310228154 0.0101365026 **********
23 -229.0346794014 0.322E-03 0.2305739426 0.0101193864 **********
24 -229.0347271507 0.312E-03 0.2309748690 0.0101230489 **********
25 -229.0347568209 0.299E-03 0.2312614191 0.0101226810 **********
26 -229.0347708699 0.287E-03 0.2314339933 0.0101221765 **********
27 -229.0347938630 0.277E-03 0.2315014655 0.0101278957 **********
28 -229.0348954858 0.281E-03 0.2320219979 0.0101481917 **********
29 -229.0349142194 0.271E-03 0.2321095013 0.0101526175 **********
30 -229.0348674088 0.266E-03 0.2318394297 0.0101441070 **********
31 -229.0348134006 0.263E-03 0.2316528443 0.0101297397 **********
32 -229.0347418896 0.265E-03 0.2313681408 0.0101123647 **********
33 -229.0347394795 0.256E-03 0.2312819145 0.0101146564 **********
34 -229.0347135673 0.255E-03 0.2310438142 0.0101141004 **********
35 -229.0347342715 0.248E-03 0.2311335854 0.0101190281 **********
36 -229.0347694898 0.248E-03 0.2313832779 0.0101237279 **********
37 -229.0348104320 0.244E-03 0.2315882602 0.0101322961 **********
38 -229.0348320346 0.239E-03 0.2317169636 0.0101353083 **********
39 -229.0348276348 0.233E-03 0.2316761127 0.0101351280 **********
40 -229.0349141288 0.239E-03 0.2320750288 0.0101537287 **********
41 -229.0350019232 0.245E-03 0.2325468186 0.0101697556 **********
42 -229.0349405052 0.247E-03 0.2322337939 0.0101574950 **********
43 -229.0349705459 0.250E-03 0.2323773703 0.0101635773 **********
44 -229.0350632232 0.261E-03 0.2328793305 0.0101812611 **********
45 -229.0350548459 0.264E-03 0.2328079086 0.0101805192 **********
46 -229.0349920854 0.266E-03 0.2325219739 0.0101668515 **********
47 -229.0348994989 0.276E-03 0.2320856436 0.0101471574 **********
48 -229.0349348891 0.277E-03 0.2322487307 0.0101546661 **********
49 -229.0349561937 0.268E-03 0.2323300822 0.0101600295 **********
50 -229.0350524542 0.280E-03 0.2329277230 0.0101756163 **********
51 -229.0350046613 0.277E-03 0.2326318190 0.0101679418 **********
52 -229.0349991819 0.272E-03 0.2326216597 0.0101664041 **********
53 -229.0349537656 0.271E-03 0.2323709935 0.0101583458 **********
54 -229.0350630423 0.284E-03 0.2328836309 0.0101822579 **********
55 -229.0351019269 0.281E-03 0.2331244906 0.0101887234 **********
56 -229.0350287112 0.286E-03 0.2327091803 0.0101756784 **********
57 -229.0350476557 0.282E-03 0.2328540803 0.0101777123 **********
58 -229.0350827424 0.279E-03 0.2330702933 0.0101836126 **********
60 -229.0351501135 0.274E-03 0.2334764903 0.0101956593 **********
61 -229.0351030166 0.273E-03 0.2332101354 0.0101872008 **********
62 -229.0350919672 0.266E-03 0.2330774811 0.0101872559 **********
63 -229.0351417693 0.267E-03 0.2333461028 0.0101969158 **********
64 -229.0351760218 0.265E-03 0.2335261352 0.0102034696 **********
65 -229.0351669236 0.261E-03 0.2335102999 0.0102005105 **********
67 -229.0351641833 0.258E-03 0.2334625621 0.0102009097 **********
68 -229.0351946018 0.253E-03 0.2336017125 0.0102076216 **********
69 -229.0352198544 0.250E-03 0.2337523447 0.0102119076 **********
70 -229.0352267865 0.247E-03 0.2337852622 0.0102133428 **********
71 -229.0351860967 0.247E-03 0.2335434587 0.0102063988 **********
72 -229.0351876433 0.243E-03 0.2335533687 0.0102064984 **********
73 -229.0351386259 0.245E-03 0.2332783560 0.0101975379 **********
74 -229.0351613998 0.243E-03 0.2334095474 0.0102014164 **********
75 -229.0352210814 0.244E-03 0.2336868582 0.0102148511 **********
76 -229.0352277158 0.240E-03 0.2337819527 0.0102142718 **********
77 -229.0352092541 0.238E-03 0.2336854281 0.0102105842 **********
78 -229.0352038444 0.235E-03 0.2336639050 0.0102094200 **********
79 -229.0352073789 0.230E-03 0.2337039776 0.0102091041 **********
80 -229.0351977266 0.227E-03 0.2336235052 0.0102082414 **********
81 -229.0351964685 0.224E-03 0.2335979776 0.0102086317 **********
82 -229.0351835125 0.222E-03 0.2335047428 0.0102068823 **********
83 -229.0351787353 0.219E-03 0.2334806308 0.0102057515 **********
84 -229.0351779098 0.217E-03 0.2334868646 0.0102051995 **********
85 -229.0352126351 0.211E-03 0.2336622063 0.0102120895 **********
86 -229.0351913674 0.209E-03 0.2335217755 0.0102088275 **********
87 -229.0351767477 0.207E-03 0.2334453269 0.0102058129 **********
88 -229.0351899903 0.206E-03 0.2334873760 0.0102093170 **********
89 -229.0351971989 0.203E-03 0.2335319509 0.0102104047 **********
90 -229.0352069695 0.201E-03 0.2335776652 0.0102125790 **********
91 -229.0352482349 0.203E-03 0.2338181493 0.0102198972 **********
92 -229.0352593692 0.202E-03 0.2338742532 0.0102221583 **********
93 -229.0352667436 0.200E-03 0.2339051638 0.0102237337 **********
94 -229.0352727029 0.198E-03 0.2339464899 0.0102245238 **********
95 -229.0352987120 0.198E-03 0.2340585530 0.0102305495 **********
96 -229.0352663468 0.199E-03 0.2338840467 0.0102244576 **********
97 -229.0352804408 0.196E-03 0.2338935423 0.0102294627 **********
98 -229.0353071955 0.195E-03 0.2341189446 0.0102321780 **********
99 -229.0353587378 0.200E-03 0.2344020708 0.0102418148 **********
100 -229.0353317471 0.200E-03 0.2342583295 0.0102365262 **********
101 -229.0353305123 0.198E-03 0.2342415306 0.0102368113 **********
102 -229.0353499520 0.197E-03 0.2343860132 0.0102394284 **********
103 -229.0353631296 0.193E-03 0.2344545793 0.0102419312 **********
104 -229.0353602426 0.192E-03 0.2344397378 0.0102413754 **********
105 -229.0353496626 0.190E-03 0.2343633083 0.0102399911 **********
106 -229.0353313216 0.189E-03 0.2342604008 0.0102365740 **********
107 -229.0353306812 0.187E-03 0.2342507078 0.0102365921 **********
108 -229.0353501560 0.187E-03 0.2343363005 0.0102409747 **********
109 -229.0353174788 0.188E-03 0.2341582503 0.0102347669 **********
110 -229.0353344030 0.187E-03 0.2342411950 0.0102383968 **********
111 -229.0353091625 0.183E-03 0.2341265837 0.0102328151 **********
112 -229.0353262511 0.182E-03 0.2342380405 0.0102352094 **********
113 -229.0353128250 0.181E-03 0.2341556024 0.0102328968 **********
114 -229.0353049751 0.180E-03 0.2341201417 0.0102311640 **********
115 -229.0353168408 0.179E-03 0.2341844627 0.0102333894 **********
116 -229.0353147175 0.177E-03 0.2341766322 0.0102328532 **********
117 -229.0352926388 0.177E-03 0.2340588375 0.0102285073 **********
118 -229.0353072319 0.176E-03 0.2340768341 0.0102336622 **********
119 -229.0353040408 0.175E-03 0.2340825895 0.0102322622 **********
120 -229.0353177489 0.174E-03 0.2341520387 0.0102349763 **********
121 -229.0353274580 0.172E-03 0.2342182166 0.0102363029 **********
122 -229.0353154076 0.171E-03 0.2341729292 0.0102333845 **********
123 -229.0353405750 0.172E-03 0.2342779423 0.0102395143 **********
124 -229.0353058049 0.172E-03 0.2340516275 0.0102343918 **********
125 -229.0352815419 0.173E-03 0.2339289479 0.0102294319 **********
126 -229.0352862562 0.171E-03 0.2339458856 0.0102305765 **********
127 -229.0352724135 0.170E-03 0.2338879788 0.0102274476 **********
128 -229.0352567046 0.170E-03 0.2337942903 0.0102247157 **********
129 -229.0352580830 0.171E-03 0.2338028940 0.0102251644 **********
130 -229.0352438746 0.170E-03 0.2337305121 0.0102222861 **********
131 -229.0352381972 0.169E-03 0.2337134545 0.0102207417 **********
132 -229.0352418952 0.167E-03 0.2337158633 0.0102219881 **********
133 -229.0352381579 0.166E-03 0.2337091601 0.0102207673 **********
134 -229.0352432607 0.165E-03 0.2337580588 0.0102211082 **********
135 -229.0352381272 0.164E-03 0.2337373095 0.0102198924 **********
136 -229.0352418235 0.163E-03 0.2337532385 0.0102206405 **********
137 -229.0352332456 0.160E-03 0.2336885908 0.0102197128 **********
138 -229.0352317251 0.159E-03 0.2336776381 0.0102194805 **********
139 -229.0352314155 0.158E-03 0.2336752894 0.0102194488 **********
140 -229.0352313455 0.157E-03 0.2336613875 0.0102198875 **********
141 -229.0352260599 0.156E-03 0.2336228557 0.0102192611 **********
142 -229.0352343072 0.155E-03 0.2336658506 0.0102208332 **********
143 -229.0352662390 0.157E-03 0.2338231365 0.0102276355 **********
144 -229.0352863231 0.156E-03 0.2339003077 0.0102326185 **********
145 -229.0352900482 0.155E-03 0.2339099609 0.0102336869 **********
146 -229.0352916398 0.154E-03 0.2339423997 0.0102331697 **********
147 -229.0352984070 0.153E-03 0.2339625514 0.0102351194 **********
148 -229.0353030857 0.152E-03 0.2340027021 0.0102355678 **********
149 -229.0353148492 0.151E-03 0.2340590237 0.0102380468 **********
150 -229.0353350163 0.149E-03 0.2341565856 0.0102421672 **********
151 -229.0353505542 0.149E-03 0.2342207490 0.0102458141 **********
152 -229.0353574758 0.148E-03 0.2342581529 0.0102470348 **********
153 -229.0353778286 0.149E-03 0.2343935027 0.0102501761 **********
154 -229.0353820079 0.148E-03 0.2344389763 0.0102502230 **********
155 -229.0353795413 0.147E-03 0.2344257507 0.0102497076 **********
156 -229.0353601211 0.147E-03 0.2343112192 0.0102463214 **********
157 -229.0353702189 0.147E-03 0.2343897823 0.0102473903 **********
158 -229.0353669796 0.146E-03 0.2343817277 0.0102463600 **********
159 -229.0353675814 0.145E-03 0.2343825714 0.0102465380 **********
160 -229.0353859093 0.145E-03 0.2345148549 0.0102490560 **********
161 -229.0353879711 0.144E-03 0.2345206702 0.0102495547 **********
162 -229.0353867106 0.143E-03 0.2345017935 0.0102496905 **********
163 -229.0353822075 0.143E-03 0.2344709345 0.0102490164 **********
165 -229.0353915474 0.140E-03 0.2345104066 0.0102510825 **********
166 -229.0353962872 0.139E-03 0.2345352387 0.0102519008 **********
167 -229.0354080896 0.139E-03 0.2346017392 0.0102540610 **********
168 -229.0354104358 0.138E-03 0.2346182713 0.0102543784 **********
169 -229.0354059773 0.137E-03 0.2345895060 0.0102536665 **********
170 -229.0353980778 0.136E-03 0.2345362726 0.0102525469 **********
171 -229.0354045046 0.136E-03 0.2345688025 0.0102539612 **********
172 -229.0353975104 0.135E-03 0.2345337518 0.0102524851 **********
173 -229.0354148738 0.135E-03 0.2346401731 0.0102553172 **********
174 -229.0354207973 0.135E-03 0.2346705403 0.0102565950 **********
175 -229.0354185355 0.134E-03 0.2346564770 0.0102561694 **********
176 -229.0354021785 0.135E-03 0.2345687865 0.0102530160 **********
177 -229.0354026476 0.134E-03 0.2345738309 0.0102530071 **********
178 -229.0353997054 0.133E-03 0.2345554675 0.0102525364 **********
179 -229.0353882134 0.133E-03 0.2344969522 0.0102502324 **********
180 -229.0353754344 0.133E-03 0.2344287902 0.0102477535 **********
181 -229.0353878946 0.133E-03 0.2344978690 0.0102501741 **********
182 -229.0353804201 0.132E-03 0.2344528554 0.0102488490 **********
183 -229.0353553576 0.133E-03 0.2343155830 0.0102442478 **********
184 -229.0353525442 0.132E-03 0.2342958928 0.0102438114 **********
186 -229.0353463050 0.131E-03 0.2342537583 0.0102428346 **********
187 -229.0353493097 0.130E-03 0.2342828421 0.0102429900 **********
188 -229.0353333477 0.130E-03 0.2341993002 0.0102398525 **********
189 -229.0353247956 0.130E-03 0.2341517677 0.0102382430 **********
190 -229.0353083236 0.130E-03 0.2340611386 0.0102352301 **********
191 -229.0353218720 0.129E-03 0.2341532669 0.0102372840 **********
192 -229.0353241678 0.128E-03 0.2341699967 0.0102375421 **********
193 -229.0353341120 0.128E-03 0.2342271268 0.0102393376 **********
194 -229.0353283787 0.127E-03 0.2341987293 0.0102381926 **********
195 -229.0353275209 0.127E-03 0.2341938680 0.0102380754 **********
196 -229.0353034882 0.125E-03 0.2340796773 0.0102326932 **********
197 -229.0353069016 0.124E-03 0.2340959459 0.0102333682 **********
198 -229.0353105912 0.124E-03 0.2341115987 0.0102342564 **********
199 -229.0353088774 0.123E-03 0.2341115918 0.0102336931 **********
200 -229.0353160235 0.123E-03 0.2341484743 0.0102351016 **********
201 -229.0353033823 0.123E-03 0.2340817220 0.0102326379 **********
202 -229.0352934631 0.122E-03 0.2340267692 0.0102307851 **********
203 -229.0352901110 0.122E-03 0.2340070385 0.0102301875 **********
204 -229.0352877936 0.121E-03 0.2339729279 0.0102304175 **********
205 -229.0352754895 0.121E-03 0.2339074670 0.0102280396 **********
206 -229.0352630765 0.121E-03 0.2338393480 0.0102256729 **********
207 -229.0352541316 0.121E-03 0.2337926247 0.0102239371 **********
208 -229.0352794279 0.123E-03 0.2339140052 0.0102295467 **********
209 -229.0352691008 0.123E-03 0.2338550332 0.0102277214 **********
210 -229.0352853242 0.123E-03 0.2339352849 0.0102310688 **********
211 -229.0352825820 0.123E-03 0.2339141118 0.0102307400 **********
212 -229.0352748215 0.122E-03 0.2338657654 0.0102294606 **********
213 -229.0352602859 0.121E-03 0.2338024870 0.0102261397 **********
214 -229.0352701044 0.121E-03 0.2338307407 0.0102290459 **********
215 -229.0352701925 0.121E-03 0.2338267819 0.0102292308 **********
216 -229.0352796886 0.120E-03 0.2338619991 0.0102315689 **********
217 -229.0352776907 0.120E-03 0.2338516848 0.0102311249 **********
218 -229.0352954838 0.121E-03 0.2339593427 0.0102340803 **********
220 -229.0353104998 0.120E-03 0.2340381830 0.0102369409 **********
221 -229.0353061339 0.120E-03 0.2340218800 0.0102358613 **********
222 -229.0353052726 0.119E-03 0.2340233870 0.0102355443 **********
223 -229.0353076243 0.119E-03 0.2340462911 0.0102355969 **********
224 -229.0352980958 0.118E-03 0.2339959094 0.0102337341 **********
225 -229.0352958285 0.118E-03 0.2339770613 0.0102334928 **********
226 -229.0352804074 0.118E-03 0.2338898122 0.0102306775 **********
227 -229.0352922725 0.118E-03 0.2339469751 0.0102331609 **********
228 -229.0352884579 0.118E-03 0.2339309141 0.0102323268 **********
229 -229.0352842669 0.118E-03 0.2339058488 0.0102315850 **********
230 -229.0352972126 0.118E-03 0.2339833475 0.0102338780 **********
231 -229.0352904399 0.117E-03 0.2339428244 0.0102328080 **********
232 -229.0352980410 0.117E-03 0.2339842008 0.0102343699 **********
234 -229.0352870971 0.116E-03 0.2339144489 0.0102325931 **********
235 -229.0352881091 0.116E-03 0.2339095477 0.0102331062 **********
236 -229.0352847837 0.115E-03 0.2338952804 0.0102323574 **********
237 -229.0352904436 0.115E-03 0.2339259953 0.0102334261 **********
238 -229.0352867585 0.115E-03 0.2338996719 0.0102329332 **********
239 -229.0352925194 0.114E-03 0.2339297985 0.0102340284 **********
240 -229.0352907678 0.114E-03 0.2339296621 0.0102334452 **********
241 -229.0352861619 0.114E-03 0.2339158783 0.0102322101 **********
242 -229.0352776144 0.114E-03 0.2338745411 0.0102304537 **********
243 -229.0352825216 0.113E-03 0.2339101354 0.0102310496 **********
244 -229.0352718950 0.113E-03 0.2338500392 0.0102290961 **********
245 -229.0352641782 0.113E-03 0.2338098023 0.0102275603 **********
246 -229.0352688163 0.113E-03 0.2338395581 0.0102282324 **********
247 -229.0352629865 0.112E-03 0.2338120979 0.0102270028 **********
248 -229.0352615523 0.112E-03 0.2338033357 0.0102267159 **********
249 -229.0352556217 0.112E-03 0.2337725963 0.0102255243 **********
250 -229.0352521287 0.111E-03 0.2337554291 0.0102247732 **********
251 -229.0352523871 0.108E-03 0.2337587479 0.0102247505 **********
253 -229.0352637379 0.108E-03 0.2338190348 0.0102268846 **********
254 -229.0352543912 0.108E-03 0.2337690980 0.0102250761 **********
255 -229.0352475403 0.108E-03 0.2337301851 0.0102238702 **********
256 -229.0352536042 0.107E-03 0.2337665279 0.0102249066 **********
257 -229.0352447595 0.107E-03 0.2337206646 0.0102231815 **********
258 -229.0352474200 0.107E-03 0.2337383464 0.0102235443 **********
259 -229.0352447874 0.107E-03 0.2337249332 0.0102229788 **********
260 -229.0352372188 0.106E-03 0.2336883354 0.0102214165 **********
261 -229.0352401520 0.106E-03 0.2337059521 0.0102218985 **********
262 -229.0352442081 0.106E-03 0.2337341374 0.0102224299 **********
263 -229.0352362232 0.106E-03 0.2336891990 0.0102209419 **********
264 -229.0352388575 0.104E-03 0.2337076776 0.0102212379 **********
265 -229.0352446076 0.104E-03 0.2337398396 0.0102222809 **********
266 -229.0352447464 0.104E-03 0.2337369519 0.0102225141 **********
267 -229.0352425229 0.103E-03 0.2337249470 0.0102220693 **********
268 -229.0352410793 0.103E-03 0.2337166189 0.0102217849 **********
269 -229.0352464508 0.103E-03 0.2337422392 0.0102229834 **********
270 -229.0352594597 0.103E-03 0.2338122330 0.0102254318 **********
271 -229.0352486492 0.103E-03 0.2337513820 0.0102234370 **********
272 -229.0352420569 0.103E-03 0.2337222012 0.0102219884 **********
273 -229.0352357657 0.103E-03 0.2336872543 0.0102208577 **********
274 -229.0352351920 0.102E-03 0.2336881930 0.0102206072 **********
275 -229.0352358675 0.100E-03 0.2336907712 0.0102207858 **********
276 -229.0352367546 0.100E-03 0.2336986481 0.0102208989 **********
277 -229.0352307817 0.999E-04 0.2336675857 0.0102196968 **********
278 -229.0352250242 0.997E-04 0.2336362579 0.0102185920 **********
279 -229.0352209140 0.994E-04 0.2336234919 0.0102175310 **********
280 -229.0352134139 0.993E-04 0.2335832912 0.0102160698 **********
281 -229.0352153083 0.990E-04 0.2335894025 0.0102165944 **********
282 -229.0352092194 0.988E-04 0.2335570744 0.0102154222 **********
284 -229.0352090063 0.981E-04 0.2335461109 0.0102157346 **********
285 -229.0351995337 0.983E-04 0.2334926572 0.0102139964 **********
286 -229.0351953420 0.980E-04 0.2334699018 0.0102131945 **********
287 -229.0351969145 0.977E-04 0.2334773284 0.0102134908 **********
288 -229.0352114656 0.984E-04 0.2335494515 0.0102164910 **********
289 -229.0352101887 0.981E-04 0.2335515547 0.0102159946 **********
290 -229.0352022749 0.981E-04 0.2335092982 0.0102144695 **********
291 -229.0351962264 0.979E-04 0.2334784559 0.0102132460 **********
292 -229.0351968324 0.976E-04 0.2334759548 0.0102135541 **********
293 -229.0351968312 0.956E-04 0.2334723363 0.0102136513 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.493557 GB ] [ VIRT MEM : 27.169033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341369.429200 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 37162639
.. >>>>> [ RES MEM : 18.493557 GB ] [ VIRT MEM : 27.169033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341369.509276 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 37162639
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9070096425804415
Summary at N_det = 41535888
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -228.98721957
# PT2 -0.04797726 0.00009557
# rPT2 -0.04749219 0.00009460
#
# E+PT2 -229.03519683 0.00009557
# E+rPT2 -229.03471176 0.00009460
# ============ =============================
N_det = 41535888
N_states = 1
* State 1
< S^2 > = 6.799588768914223E-003
E = -228.987219570179
Variance = 0.233472336322019
PT norm = 0.101062610889032
PT2 = -4.797726106079422E-002
rPT2 = -4.749219236754364E-002
E+PT2 = -229.035196831239 +/- 9.556674766119508E-005
E+rPT2 = -229.034711762546 +/- 9.460053082469240E-005
-----
Energy components
=================
State 1
---------
Vnn = 161.108229778789
Ven = -857.879329817248
Vee = 238.541158674957
Vecp = 0.000000000000000E+000
T = 229.242721793323
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0486 -229.03351830
-0.0495 -229.03118018
-0.0499 -229.03247817
-0.0502 -229.03425999
-0.0506 -229.03646263
-0.0518 -229.03719904
-0.0541 -229.03685176
=========== ===================
* Number of unique beta determinants 2859956
* Number of unique alpha determinants 2873636
.. >>>>> [ RES MEM : 28.815216 GB ] [ VIRT MEM : 39.824444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355426.519618 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83071776
* Number of threads for diagonalization 72
* Memory(Gb) 117.1178196258843
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -228.9872195705 0.006800 0.898E-02
2 -229.0225996845 0.002089 0.585E-02
3 -229.0266055045 0.001815 0.392E-03
4 -229.0273347297 0.001582 0.672E-04
5 -229.0274930379 0.001467 0.174E-04
6 -229.0275370979 0.001381 0.389E-05
7 -229.0275474639 0.001349 0.858E-06
8 -229.0275497856 0.001340 0.167E-06
9 -229.0275502380 0.001338 0.384E-07
10 -229.0275503332 0.001337 0.771E-08
11 -229.0275503541 0.001336 0.161E-08
12 -229.0275503588 0.001336 0.358E-09
13 -229.0275503599 0.001336 0.797E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 120.422520 GB ] [ VIRT MEM : 135.141354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 538045.128662 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 28.201485 GB ] [ VIRT MEM : 39.205299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 538054.058525 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -229.0275503598790
* S^2 of state 1 0.1336160349909896E-02
* Saved determinants 83071776
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.029648 GB ] [ VIRT MEM : 34.862125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 538730.744200 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 78776658
.. >>>>> [ RES MEM : 27.029648 GB ] [ VIRT MEM : 34.862125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 538730.920457 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 78776658
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -229.0275503598790
.. >>>>> [ RES MEM : 36.316711 GB ] [ VIRT MEM : 44.140942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 538795.675209 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 78776658
.. >>>>> [ RES MEM : 36.316711 GB ] [ VIRT MEM : 44.140942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 538795.844962 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 78776658
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 79136516
* Number of fragmented tasks 6361
* Number of threads for PT2 72
* Memory (Gb) 8.427033035680651
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -229.0377298448 0.549E-04 0.0635509917 0.0016882608 **********
4 -229.0386004822 0.955E-03 0.0684481909 0.0018487574 **********
5 -229.0387425396 0.737E-03 0.0686517499 0.0018874085 **********
6 -229.0389622024 0.637E-03 0.0701351506 0.0019200280 **********
7 -229.0388575308 0.545E-03 0.0696556974 0.0018970537 **********
8 -229.0383232102 0.726E-03 0.0665521519 0.0018035806 **********
9 -229.0380411372 0.701E-03 0.0647645462 0.0017565321 **********
10 -229.0378210584 0.665E-03 0.0632004721 0.0017241021 **********
11 -229.0381914921 0.710E-03 0.0653806396 0.0017899293 **********
12 -229.0387548235 0.866E-03 0.0683707038 0.0018977701 **********
13 -229.0389001107 0.809E-03 0.0692271461 0.0019217226 **********
14 -229.0390319379 0.760E-03 0.0699148893 0.0019452824 **********
15 -229.0390680351 0.707E-03 0.0700637472 0.0019541331 **********
16 -229.0388630700 0.693E-03 0.0686384592 0.0019240193 **********
17 -229.0389599910 0.658E-03 0.0690562732 0.0019452319 **********
18 -229.0388692842 0.626E-03 0.0686735800 0.0019259692 **********
19 -229.0390259525 0.613E-03 0.0695049675 0.0019550513 **********
20 -229.0390301244 0.581E-03 0.0696597102 0.0019529857 **********
21 -229.0393247224 0.627E-03 0.0712808199 0.0020086551 **********
22 -229.0393501351 0.598E-03 0.0714251832 0.0020124754 **********
23 -229.0392986452 0.574E-03 0.0712359599 0.0020004359 **********
24 -229.0392305322 0.553E-03 0.0709264978 0.0019862775 **********
25 -229.0393353384 0.541E-03 0.0715898051 0.0020030966 **********
26 -229.0393431388 0.520E-03 0.0717137100 0.0020024547 **********
27 -229.0392105197 0.518E-03 0.0708720376 0.0019806535 **********
28 -229.0391761195 0.500E-03 0.0705825742 0.0019767604 **********
29 -229.0391260209 0.485E-03 0.0703067267 0.0019671879 **********
Reference in New Issue Copy Permalink