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CBD/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 02/03/2021 04:38:32
===============
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 : CBD_D4h_CASPT2
Task server running : tcp://172.28.1.107:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000991 s ] [ CPU TIME: 1.471887 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019291 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002362 s ] [ CPU TIME: 1.549060 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019489 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024982 s ] [ CPU TIME: 2.835926 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019726 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026652 s ] [ CPU TIME: 2.931413 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020149 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043925 s ] [ CPU TIME: 3.907676 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020191 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047007 s ] [ CPU TIME: 4.085180 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020229 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051502 s ] [ CPU TIME: 4.308879 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055567 s ] [ CPU TIME: 4.512101 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059818 s ] [ CPU TIME: 4.758018 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060683 s ] [ CPU TIME: 4.810685 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021969 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.444400 s ] [ CPU TIME: 27.341897 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022141 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.447467 s ] [ CPU TIME: 27.530961 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022160 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.450609 s ] [ CPU TIME: 27.724440 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022163 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.453004 s ] [ CPU TIME: 27.871811 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 1.024832 0.000000 0.000000
C 6.000000 0.000000 -1.024832 0.000000
C 6.000000 -1.024832 0.000000 0.000000
C 6.000000 0.000000 1.024832 0.000000
H 1.000000 2.100528 0.000000 0.000000
H 1.000000 0.000000 -2.100528 0.000000
H 1.000000 -2.100528 0.000000 0.000000
H 1.000000 0.000000 2.100528 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 242.481685638428 MB
Number of AO integrals : 21361807
cpu time : 447.232884000000 s
wall time : 7.75422382354736 s ( x 57.6760349168516 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.254116 GB ] [ VIRT MEM : 5.397888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.865408 s ] [ CPU TIME: 452.569925 s ] <<<<< ..
Buffers : 73.84235 MB / core
32.35294 % in 7.14998197555542 s 422.706138610840 MB
88.97059 % in 10.2119629383087 s 426.694366455078 MB
Molecular integrals provided:
Size of MO map 425.518066406250 MB
Number of MO integrals: 21725100
cpu time : 680.110378000000 s
wall time : 12.1819088459015 s ( x 55.8295408874955 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.378151 GB ] [ VIRT MEM : 6.580429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.998784 s ] [ CPU TIME: 1132.284866 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.378151 GB ] [ VIRT MEM : 6.580429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.000010 s ] [ CPU TIME: 1132.372908 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.378189 GB ] [ VIRT MEM : 6.580429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.005665 s ] [ CPU TIME: 1132.774311 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.378189 GB ] [ VIRT MEM : 6.580429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.006342 s ] [ CPU TIME: 1132.822706 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.381210 GB ] [ VIRT MEM : 6.583416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.023308 s ] [ CPU TIME: 1134.028139 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.381283 GB ] [ VIRT MEM : 6.583416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.057652 s ] [ CPU TIME: 1136.435688 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.381283 GB ] [ VIRT MEM : 6.583416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.058363 s ] [ CPU TIME: 1136.486794 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.381283 GB ] [ VIRT MEM : 6.586403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.059426 s ] [ CPU TIME: 1136.555100 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.391949 GB ] [ VIRT MEM : 6.598133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.061861 s ] [ CPU TIME: 1136.717907 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.391949 GB ] [ VIRT MEM : 6.598133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.062491 s ] [ CPU TIME: 1136.763546 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.391949 GB ] [ VIRT MEM : 6.598133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.079830 s ] [ CPU TIME: 1137.991186 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.391949 GB ] [ VIRT MEM : 6.598133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.080433 s ] [ CPU TIME: 1138.035161 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.296291 GB ] [ VIRT MEM : 8.505367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.185575 s ] [ CPU TIME: 1206.610606 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.296291 GB ] [ VIRT MEM : 8.505367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.201877 s ] [ CPU TIME: 1206.877590 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.299744 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.243328 s ] [ CPU TIME: 1208.808135 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.299744 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.244005 s ] [ CPU TIME: 1208.853278 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.299744 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.248929 s ] [ CPU TIME: 1209.181288 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.299744 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.266957 s ] [ CPU TIME: 1210.376637 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.274724 s ] [ CPU TIME: 1210.903738 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.275360 s ] [ CPU TIME: 1210.947485 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.275977 s ] [ CPU TIME: 1210.989673 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.277195 s ] [ CPU TIME: 1211.072678 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.277464 s ] [ CPU TIME: 1211.091690 s ] <<<<< ..
* Nuclear repulsion energy 98.86834616073720
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.299934 GB ] [ VIRT MEM : 8.571587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.278100 s ] [ CPU TIME: 1211.134874 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.305027 GB ] [ VIRT MEM : 8.579407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.286301 s ] [ CPU TIME: 1211.696913 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.305027 GB ] [ VIRT MEM : 8.579407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.286960 s ] [ CPU TIME: 1211.742185 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 3.305271 GB ] [ VIRT MEM : 8.582394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.287967 s ] [ CPU TIME: 1211.797762 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.305508 GB ] [ VIRT MEM : 8.582394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.288999 s ] [ CPU TIME: 1211.869210 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.305508 GB ] [ VIRT MEM : 8.582394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.290930 s ] [ CPU TIME: 1212.002672 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.305706 GB ] [ VIRT MEM : 8.582394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.291592 s ] [ CPU TIME: 1212.042891 s ] <<<<< ..
* Energy of state 1 -153.6083936210184
* 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 : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.362603 s ] [ CPU TIME: 1216.949418 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.363326 s ] [ CPU TIME: 1217.000442 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.364661 s ] [ CPU TIME: 1217.094943 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.364985 s ] [ CPU TIME: 1217.117899 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.305843 GB ] [ VIRT MEM : 8.587147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.365261 s ] [ CPU TIME: 1217.137803 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6083936210184
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 124
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 3.308315 GB ] [ VIRT MEM : 8.597870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.406324 s ] [ CPU TIME: 1219.275740 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.308331 GB ] [ VIRT MEM : 8.597870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.378396 s ] [ CPU TIME: 1232.191942 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.308529 GB ] [ VIRT MEM : 8.597870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.383287 s ] [ CPU TIME: 1232.523888 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 10
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.308578 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.421323 s ] [ CPU TIME: 1235.070346 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.1415801426902105E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.60839362
# PT2 -0.84479777 0.00000000
# rPT2 -0.35229211 0.00000000
#
# E+PT2 -154.45319139 0.00000000
# E+rPT2 -153.96068573 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.608393621018
Variance = 1.67812997138017
PT norm = 1.18237204252371
PT2 = -0.844797767649963
rPT2 = -0.352292111284894
E+PT2 = -154.453191388668 +/- 0.000000000000000E+000
E+rPT2 = -153.960685732303 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.308578 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.422892 s ] [ CPU TIME: 1235.178252 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 = 98.8683461607372
Ven = -555.438850435231
Vee = 149.404843923078
Vecp = 0.000000000000000E+000
T = 153.557266730397
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.309654 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.438685 s ] [ CPU TIME: 1236.244675 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.309654 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.441951 s ] [ CPU TIME: 1236.460123 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.309654 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.444836 s ] [ CPU TIME: 1236.650402 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.309891 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.471274 s ] [ CPU TIME: 1238.473877 s ] <<<<< ..
* Energy of state 1 -153.7020643620770
* S^2 of state 1 0.1899318318239678E-17
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.310062 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.513802 s ] [ CPU TIME: 1241.452820 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 3.310062 GB ] [ VIRT MEM : 8.597878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.514090 s ] [ CPU TIME: 1241.474872 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7020643620770
.. >>>>> [ RES MEM : 3.313583 GB ] [ VIRT MEM : 8.600864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.520297 s ] [ CPU TIME: 1241.920171 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 3.313583 GB ] [ VIRT MEM : 8.600864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.520572 s ] [ CPU TIME: 1241.940507 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) 0.8934202417731286E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -154.3385703120 0.00 1.5612079553 0.2942605173 0.4242
========== ================= =========== =============== =============== =================
n_d = 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.316849 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.996767 s ] [ CPU TIME: 1261.240654 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 3.316849 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.997061 s ] [ CPU TIME: 1261.261328 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 0.1528784062239187
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70206436
# PT2 -0.63650595 0.00000000
# rPT2 -0.49179121 0.00000000
#
# E+PT2 -154.33857031 0.00000000
# E+rPT2 -154.19385558 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = 1.899318318239678E-018
E = -153.702064362077
Variance = 1.56120795529455
PT norm = 0.542457848426685
PT2 = -0.636505949879462
rPT2 = -0.491791213099512
E+PT2 = -154.338570311956 +/- 0.000000000000000E+000
E+rPT2 = -154.193855575177 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.454019725846
Vee = 149.273539975130
Vecp = 0.000000000000000E+000
T = 153.610069227903
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3523 -153.37183681
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.316875 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.203031 s ] [ CPU TIME: 1275.750638 s ] <<<<< ..
* Energy of state 1 -153.7205149208856
* S^2 of state 1 0.8334075649295182E-17
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 14
* Number of unique alpha determinants 14
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.317055 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.259344 s ] [ CPU TIME: 1279.697048 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 3.317055 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.259635 s ] [ CPU TIME: 1279.718474 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7205149208856
.. >>>>> [ RES MEM : 3.317055 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.263289 s ] [ CPU TIME: 1279.976679 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 3.317055 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.263576 s ] [ CPU TIME: 1279.997603 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) 0.9042506664991378E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -154.3181006628 0.00 1.5148566281 0.2647230622 0.4219
========== ================= =========== =============== =============== =================
n_d = 20
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.317261 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.702035 s ] [ CPU TIME: 1299.236475 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 3.317261 GB ] [ VIRT MEM : 8.603138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.702314 s ] [ CPU TIME: 1299.257168 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 0.1849266660293830
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72051492
# PT2 -0.59758574 0.00000000
# rPT2 -0.47250324 0.00000000
#
# E+PT2 -154.31810066 0.00000000
# E+rPT2 -154.19301816 0.00000000
# ============ =============================
N_det = 20
N_states = 1
N_sop = 15
* State 1
< S^2 > = 8.334075649295182E-018
E = -153.720514920886
Variance = 1.51485662806799
PT norm = 0.514512450960805
PT2 = -0.597585741875644
rPT2 = -0.472503237854393
E+PT2 = -154.318100662761 +/- 0.000000000000000E+000
E+rPT2 = -154.193018158740 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.487462629566
Vee = 149.246829980986
Vecp = 0.000000000000000E+000
T = 153.651771566957
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4918 -154.17250372
-0.3523 -153.34173451
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.318230 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.743392 s ] [ CPU TIME: 1302.110005 s ] <<<<< ..
* Energy of state 1 -153.7302068837864
* S^2 of state 1 0.1813082127097324E-17
* Saved determinants 44
--------------------------------------------------------------------------------
* Number of unique beta determinants 26
* Number of unique alpha determinants 26
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.318382 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.811406 s ] [ CPU TIME: 1306.863242 s ] <<<<< ..
* Number of generators 44
.. >>>>> [ RES MEM : 3.318382 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.811687 s ] [ CPU TIME: 1306.884044 s ] <<<<< ..
* Number of selectors 44
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7302068837864
.. >>>>> [ RES MEM : 3.318382 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.815166 s ] [ CPU TIME: 1307.133090 s ] <<<<< ..
* Number of generators 44
.. >>>>> [ RES MEM : 3.318382 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.815440 s ] [ CPU TIME: 1307.153356 s ] <<<<< ..
* Number of selectors 44
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 44
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9302436858415603E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
43 -154.3112326983 0.00 1.4939896108 0.2526313333 0.5750
========== ================= =========== =============== =============== =================
n_d = 44
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.319016 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.407282 s ] [ CPU TIME: 1339.316847 s ] <<<<< ..
* Number of generators 44
.. >>>>> [ RES MEM : 3.319016 GB ] [ VIRT MEM : 8.745548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.407566 s ] [ CPU TIME: 1339.335473 s ] <<<<< ..
* Number of selectors 44
* 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 0.2012867455854470
Summary at N_det = 44
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.73020688
# PT2 -0.58102581 0.00000000
# rPT2 -0.46384423 0.00000000
#
# E+PT2 -154.31123270 0.00000000
# E+rPT2 -154.19405111 0.00000000
# ============ =============================
N_det = 44
N_states = 1
N_sop = 19
* State 1
< S^2 > = 1.813082127097324E-018
E = -153.730206883786
Variance = 1.49398961082952
PT norm = 0.502624445594355
PT2 = -0.581025814552847
rPT2 = -0.463844228627087
E+PT2 = -154.311232698339 +/- 0.000000000000000E+000
E+rPT2 = -154.194051112414 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.499469053542
Vee = 149.239498680011
Vecp = 0.000000000000000E+000
T = 153.661417329008
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4725 -154.24938419
-0.4918 -154.19296593
-0.3523 -153.32633853
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.320538 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.455572 s ] [ CPU TIME: 1342.466568 s ] <<<<< ..
* Energy of state 1 -153.7477947172319
* S^2 of state 1 0.4482324316480028E-17
* Saved determinants 92
--------------------------------------------------------------------------------
* Number of unique beta determinants 47
* Number of unique alpha determinants 47
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.320683 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.499400 s ] [ CPU TIME: 1345.463704 s ] <<<<< ..
* Number of generators 92
.. >>>>> [ RES MEM : 3.320683 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.499676 s ] [ CPU TIME: 1345.483734 s ] <<<<< ..
* Number of selectors 92
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7477947172319
.. >>>>> [ RES MEM : 3.320683 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.504372 s ] [ CPU TIME: 1345.810906 s ] <<<<< ..
* Number of generators 92
.. >>>>> [ RES MEM : 3.320683 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.504641 s ] [ CPU TIME: 1345.830118 s ] <<<<< ..
* Number of selectors 92
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 92
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9822297245264053E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
83 -154.2942387885 0.441E-02 1.4507205502 0.2293121110 1.0061
90 -154.2997722522 0.00 1.4553242196 0.2326555107 1.0447
========== ================= =========== =============== =============== =================
n_d = 92
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.321213 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.566922 s ] [ CPU TIME: 1409.641674 s ] <<<<< ..
* Number of generators 92
.. >>>>> [ RES MEM : 3.321213 GB ] [ VIRT MEM : 8.753506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.567203 s ] [ CPU TIME: 1409.660806 s ] <<<<< ..
* Number of selectors 92
* 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 0.2309599060567881
Summary at N_det = 92
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74779472
# PT2 -0.55197753 0.00000000
# rPT2 -0.44779545 0.00000000
#
# E+PT2 -154.29977225 0.00000000
# E+rPT2 -154.19559017 0.00000000
# ============ =============================
N_det = 92
N_states = 1
N_sop = 32
* State 1
< S^2 > = 4.482324316480028E-018
E = -153.747794717232
Variance = 1.45532421960279
PT norm = 0.482343768176028
PT2 = -0.551977534995665
rPT2 = -0.447795454776325
E+PT2 = -154.299772252228 +/- 0.000000000000000E+000
E+rPT2 = -154.195590172008 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.512569195163
Vee = 149.219194843430
Vecp = 0.000000000000000E+000
T = 153.677233473763
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4638 -154.23853326
-0.4725 -154.24177261
-0.4918 -154.21306869
-0.3523 -153.33294636
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.328037 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.616822 s ] [ CPU TIME: 1412.983079 s ] <<<<< ..
* Energy of state 1 -153.7686062308197
* S^2 of state 1 0.1867266677178113E-17
* Saved determinants 185
--------------------------------------------------------------------------------
* Number of unique beta determinants 87
* Number of unique alpha determinants 87
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.328094 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.669623 s ] [ CPU TIME: 1416.591101 s ] <<<<< ..
* Number of generators 185
.. >>>>> [ RES MEM : 3.328094 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.669916 s ] [ CPU TIME: 1416.612477 s ] <<<<< ..
* Number of selectors 185
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7686062308197
.. >>>>> [ RES MEM : 3.328094 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.673874 s ] [ CPU TIME: 1416.894202 s ] <<<<< ..
* Number of generators 185
.. >>>>> [ RES MEM : 3.328094 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.674145 s ] [ CPU TIME: 1416.913904 s ] <<<<< ..
* Number of selectors 185
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 185
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1082952674478293E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
68 -154.2774779327 0.590E-02 1.3952814184 0.2047888928 1.0195
179 -154.2884488288 0.00 1.4119113631 0.2106228447 1.5982
========== ================= =========== =============== =============== =================
n_d = 185
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.329021 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.349358 s ] [ CPU TIME: 1528.458255 s ] <<<<< ..
* Number of generators 185
.. >>>>> [ RES MEM : 3.329021 GB ] [ VIRT MEM : 8.765327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.349638 s ] [ CPU TIME: 1528.478995 s ] <<<<< ..
* Number of selectors 185
* 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 0.2655989345710854
Summary at N_det = 185
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.76860623
# PT2 -0.51984260 0.00000000
# rPT2 -0.42940095 0.00000000
#
# E+PT2 -154.28844883 0.00000000
# E+rPT2 -154.19800718 0.00000000
# ============ =============================
N_det = 185
N_states = 1
N_sop = 59
* State 1
< S^2 > = 1.867266677178113E-018
E = -153.768606230820
Variance = 1.41191136308153
PT norm = 0.458936645601191
PT2 = -0.519842598003345
rPT2 = -0.429400948684899
E+PT2 = -154.288448828823 +/- 0.000000000000000E+000
E+rPT2 = -154.198007179505 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.517606829826
Vee = 149.183964985586
Vecp = 0.000000000000000E+000
T = 153.696689452682
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4478 -154.25442975
-0.4638 -154.24740466
-0.4725 -154.24683605
-0.4918 -154.22824447
-0.3523 -153.38602248
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.627675 s ] [ CPU TIME: 1548.033089 s ] <<<<< ..
* Energy of state 1 -153.7951822163672
* S^2 of state 1 0.3023799484157049E-17
* Saved determinants 371
--------------------------------------------------------------------------------
* Number of unique beta determinants 169
* Number of unique alpha determinants 169
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.684797 s ] [ CPU TIME: 1551.848442 s ] <<<<< ..
* Number of generators 371
.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.685084 s ] [ CPU TIME: 1551.870493 s ] <<<<< ..
* Number of selectors 371
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7951822163672
.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.689104 s ] [ CPU TIME: 1552.154438 s ] <<<<< ..
* Number of generators 371
.. >>>>> [ RES MEM : 3.404640 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.689378 s ] [ CPU TIME: 1552.174431 s ] <<<<< ..
* Number of selectors 371
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 371
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1284398574382067E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1781455772 0.854E-01 1.2125319947 0.1379760330 1.1154
254 -154.2690760955 0.327E-02 1.3287159411 0.1854223429 2.1607
364 -154.2743337599 0.00 1.3465719735 0.1870477592 2.8294
========== ================= =========== =============== =============== =================
n_d = 371
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.406414 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.552825 s ] [ CPU TIME: 1748.206286 s ] <<<<< ..
* Number of generators 371
.. >>>>> [ RES MEM : 3.406414 GB ] [ VIRT MEM : 8.839943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.553119 s ] [ CPU TIME: 1748.226658 s ] <<<<< ..
* Number of selectors 371
* 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 0.3106134685508046
Summary at N_det = 371
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.79518222
# PT2 -0.47915154 0.00000000
# rPT2 -0.40364976 0.00000000
#
# E+PT2 -154.27433376 0.00000000
# E+rPT2 -154.19883198 0.00000000
# ============ =============================
N_det = 371
N_states = 1
N_sop = 104
* State 1
< S^2 > = 3.023799484157049E-018
E = -153.795182216367
Variance = 1.34657197346647
PT norm = 0.432490183970507
PT2 = -0.479151543552465
rPT2 = -0.403649760362578
E+PT2 = -154.274333759920 +/- 0.000000000000000E+000
E+rPT2 = -154.198831976730 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.541333540184
Vee = 149.159200072895
Vecp = 0.000000000000000E+000
T = 153.718605090184
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4294 -154.21176067
-0.4478 -154.22769399
-0.4638 -154.23239220
-0.4725 -154.23488868
-0.4918 -154.22723947
-0.3523 -153.52377816
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.729916 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.902715 s ] [ CPU TIME: 1773.049016 s ] <<<<< ..
* Energy of state 1 -153.8380244861782
* S^2 of state 1 0.2413043073370744E-18
* Saved determinants 748
--------------------------------------------------------------------------------
* Number of unique beta determinants 273
* Number of unique alpha determinants 273
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.730244 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.960592 s ] [ CPU TIME: 1776.784825 s ] <<<<< ..
* Number of generators 747
.. >>>>> [ RES MEM : 3.730244 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.960901 s ] [ CPU TIME: 1776.807542 s ] <<<<< ..
* Number of selectors 747
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8380244861782
.. >>>>> [ RES MEM : 3.730244 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.965451 s ] [ CPU TIME: 1777.129588 s ] <<<<< ..
* Number of generators 747
.. >>>>> [ RES MEM : 3.730244 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.965820 s ] [ CPU TIME: 1777.155395 s ] <<<<< ..
* Number of selectors 747
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 747
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1692702878266573E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1597601284 0.641E-01 1.0894704697 0.1085105726 1.7492
334 -154.2466603241 0.521E-02 1.2203480557 0.1495925332 2.7502
501 -154.2490390357 0.452E-02 1.2277471153 0.1504171805 3.7796
673 -154.2501390584 0.385E-02 1.2297142068 0.1509624865 4.7883
735 -154.2516552177 0.00 1.2297944195 0.1519620863 5.1444
========== ================= =========== =============== =============== =================
n_d = 748
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.731850 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.133227 s ] [ CPU TIME: 2133.342727 s ] <<<<< ..
* Number of generators 747
.. >>>>> [ RES MEM : 3.731850 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.133503 s ] [ CPU TIME: 2133.360647 s ] <<<<< ..
* Number of selectors 747
* 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 0.3849277467169935
Summary at N_det = 748
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.83802449
# PT2 -0.41363073 0.00000000
# rPT2 -0.35906627 0.00000000
#
# E+PT2 -154.25165522 0.00000000
# E+rPT2 -154.19709076 0.00000000
# ============ =============================
N_det = 748
N_states = 1
N_sop = 194
* State 1
< S^2 > = 2.413043073370744E-019
E = -153.838024486178
Variance = 1.22979441948995
PT norm = 0.389823147427995
PT2 = -0.413630731533794
rPT2 = -0.359066271766696
E+PT2 = -154.251655217712 +/- 0.000000000000000E+000
E+rPT2 = -154.197090757945 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.604181468531
Vee = 149.133842814221
Vecp = 0.000000000000000E+000
T = 153.763968007395
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4036 -154.18306734
-0.4294 -154.19165624
-0.4478 -154.20199447
-0.4638 -154.20875170
-0.4725 -154.21294458
-0.4918 -154.21258205
-0.3523 -153.77489271
=========== ===================
* Number of unique alpha determinants 449
* Number of unique beta determinants 449
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.733147 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.179003 s ] [ CPU TIME: 2136.284647 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.733147 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.179834 s ] [ CPU TIME: 2136.342186 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.733147 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.180430 s ] [ CPU TIME: 2136.384570 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.733147 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.180710 s ] [ CPU TIME: 2136.404204 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1501
* Number of threads for diagonalization 72
* Memory(Gb) 0.3441624343395233E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8381150670 0.000065 0.236E-01
2 -153.8853298441 0.000032 0.812E-02
3 -153.8875155024 0.000046 0.782E-03
4 -153.8884519586 0.000019 0.174E-03
5 -153.8886453009 0.000003 0.106E-04
6 -153.8886582108 0.000001 0.424E-06
7 -153.8886588051 0.000000 0.184E-07
8 -153.8886588310 0.000000 0.511E-09
9 -153.8886588318 0.000000 0.177E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.734745 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.238293 s ] [ CPU TIME: 2140.438551 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.734745 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.238590 s ] [ CPU TIME: 2140.460275 s ] <<<<< ..
* Energy of state 1 -153.8886588318420
* S^2 of state 1 0.5398283819502337E-10
* Saved determinants 1501
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.734867 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.326900 s ] [ CPU TIME: 2145.797416 s ] <<<<< ..
* Number of generators 1500
.. >>>>> [ RES MEM : 3.734867 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.327184 s ] [ CPU TIME: 2145.818308 s ] <<<<< ..
* Number of selectors 1500
* Number of comb teeth 58
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8886588318420
.. >>>>> [ RES MEM : 3.734867 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.337011 s ] [ CPU TIME: 2146.510758 s ] <<<<< ..
* Number of generators 1500
.. >>>>> [ RES MEM : 3.734867 GB ] [ VIRT MEM : 9.286247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.337288 s ] [ CPU TIME: 2146.531082 s ] <<<<< ..
* Number of selectors 1500
* Number of comb teeth 58
* pt2_n_tasks_max 1
* Number of tasks 1500
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2508403733372688E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2330365967 0.836E-03 1.0991008993 0.1170390428 3.1116
9 -154.2328716760 0.288E-03 1.0982090850 0.1170113352 4.2679
========== ================= =========== =============== =============== =================
n_d = 1501
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.424423 GB ] [ VIRT MEM : 8.972965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.133843 s ] [ CPU TIME: 2478.654806 s ] <<<<< ..
* Number of generators 1500
.. >>>>> [ RES MEM : 3.424423 GB ] [ VIRT MEM : 8.972965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.134129 s ] [ CPU TIME: 2478.674479 s ] <<<<< ..
* Number of selectors 1500
* Number of comb teeth 58
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4718358286566360
Summary at N_det = 1501
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.88865883
# PT2 -0.34428714 0.00017920
# rPT2 -0.30821836 0.00016043
#
# E+PT2 -154.23294597 0.00017920
# E+rPT2 -154.19687719 0.00016043
# ============ =============================
N_det = 1501
N_states = 1
N_sop = 355
* State 1
< S^2 > = 5.398283819502337E-011
E = -153.888658831842
Variance = 1.09860706201586
PT norm = 0.342086918704497
PT2 = -0.344287138132751
rPT2 = -0.308218359306931
E+PT2 = -154.232945969975 +/- 1.792015187701667E-004
E+rPT2 = -154.196877191149 +/- 1.604277127522377E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.618482876838
Vee = 149.060019124432
Vecp = 0.000000000000000E+000
T = 153.801458759827
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3591 -154.19558264
-0.4036 -154.19042310
-0.4294 -154.19267659
-0.4478 -154.19755608
-0.4638 -154.20158708
-0.4725 -154.20449322
-0.4918 -154.20521438
=========== ===================
* Number of unique alpha determinants 788
* Number of unique beta determinants 788
.. >>>>> [ RES MEM : 3.425392 GB ] [ VIRT MEM : 8.972965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.184673 s ] [ CPU TIME: 2482.073346 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3003
* Number of threads for diagonalization 72
* Memory(Gb) 0.6435040384531021E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8886865922 0.000019 0.246E-01
2 -153.9427662614 0.000013 0.375E-02
3 -153.9441800973 0.000004 0.393E-03
4 -153.9445878208 0.000003 0.675E-04
5 -153.9446680755 0.000002 0.503E-05
6 -153.9446742370 0.000000 0.236E-06
7 -153.9446745759 0.000000 0.801E-08
8 -153.9446745886 0.000000 0.219E-09
9 -153.9446745890 0.000000 0.743E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.425434 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.236946 s ] [ CPU TIME: 2485.723310 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.425434 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.237250 s ] [ CPU TIME: 2485.745264 s ] <<<<< ..
* Energy of state 1 -153.9446745889510
* S^2 of state 1 0.4112092699451331E-10
* Saved determinants 3003
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.425613 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.341659 s ] [ CPU TIME: 2491.193466 s ] <<<<< ..
* Number of generators 3000
.. >>>>> [ RES MEM : 3.425613 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.341954 s ] [ CPU TIME: 2491.214404 s ] <<<<< ..
* Number of selectors 3000
* Number of comb teeth 78
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9446745889510
.. >>>>> [ RES MEM : 3.425613 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.350263 s ] [ CPU TIME: 2491.792727 s ] <<<<< ..
* Number of generators 3000
.. >>>>> [ RES MEM : 3.425613 GB ] [ VIRT MEM : 8.972244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.350540 s ] [ CPU TIME: 2491.812539 s ] <<<<< ..
* Number of selectors 3000
* Number of comb teeth 78
* pt2_n_tasks_max 1
* Number of tasks 3000
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4135187715291977E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2226176886 0.747E-03 0.9636508685 0.0862065900 5.7611
14 -154.2229456206 0.150E-03 0.9653953739 0.0862633219 6.8535
========== ================= =========== =============== =============== =================
n_d = 3003
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.439995 GB ] [ VIRT MEM : 8.985859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.799278 s ] [ CPU TIME: 3009.686277 s ] <<<<< ..
* Number of generators 3000
.. >>>>> [ RES MEM : 3.439995 GB ] [ VIRT MEM : 8.985859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.799562 s ] [ CPU TIME: 3009.705028 s ] <<<<< ..
* Number of selectors 3000
* Number of comb teeth 78
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5640304414814686
Summary at N_det = 3003
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.94467459
# PT2 -0.27821651 0.00012798
# rPT2 -0.25612822 0.00011782
#
# E+PT2 -154.22289110 0.00012798
# E+rPT2 -154.20080281 0.00011782
# ============ =============================
N_det = 3003
N_states = 1
N_sop = 658
* State 1
< S^2 > = 4.112092699451331E-011
E = -153.944674588951
Variance = 0.965349383983686
PT norm = 0.293665123315291
PT2 = -0.278216512003740
rPT2 = -0.256128218179096
E+PT2 = -154.222891100955 +/- 1.279803576502462E-004
E+rPT2 = -154.200802807130 +/- 1.178196819836500E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.602784372666
Vee = 148.965347575486
Vecp = 0.000000000000000E+000
T = 153.824416047492
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3082 -154.22010514
-0.3591 -154.20940590
-0.4036 -154.20249939
-0.4294 -154.20153649
-0.4478 -154.20320915
-0.4638 -154.20500336
-0.4725 -154.20649863
=========== ===================
* Number of unique alpha determinants 1388
* Number of unique beta determinants 1388
.. >>>>> [ RES MEM : 3.427967 GB ] [ VIRT MEM : 8.973141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.855900 s ] [ CPU TIME: 3013.438054 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6007
* Number of threads for diagonalization 72
* Memory(Gb) 0.1219144836068153E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9447030357 0.000018 0.208E-01
2 -153.9995160851 0.000005 0.182E-02
3 -154.0004476525 0.000003 0.178E-03
4 -154.0006434673 0.000001 0.162E-04
5 -154.0006686164 0.000000 0.184E-05
6 -154.0006711325 0.000000 0.102E-06
7 -154.0006712984 0.000000 0.490E-08
8 -154.0006713067 0.000000 0.264E-09
9 -154.0006713071 0.000000 0.115E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.435005 GB ] [ VIRT MEM : 8.981094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.956824 s ] [ CPU TIME: 3020.484301 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.434120 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.957309 s ] [ CPU TIME: 3020.519777 s ] <<<<< ..
* Energy of state 1 -154.0006713070964
* S^2 of state 1 0.2082348868982427E-10
* Saved determinants 6007
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.434120 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.391145 s ] [ CPU TIME: 3040.613384 s ] <<<<< ..
* Number of generators 6005
.. >>>>> [ RES MEM : 3.434120 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.391446 s ] [ CPU TIME: 3040.635156 s ] <<<<< ..
* Number of selectors 6005
* Number of comb teeth 93
* pt2_n_tasks_max 1
* PT2 Energy denominator -154.0006713070964
.. >>>>> [ RES MEM : 3.434372 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.399566 s ] [ CPU TIME: 3041.201603 s ] <<<<< ..
* Number of generators 6005
.. >>>>> [ RES MEM : 3.434372 GB ] [ VIRT MEM : 8.979740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.399881 s ] [ CPU TIME: 3041.223899 s ] <<<<< ..
* Number of selectors 6005
* Number of comb teeth 93
* pt2_n_tasks_max 1
* Number of tasks 6005
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7388694714754820E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2188562611 0.865E-03 0.8204612203 0.0622291352 11.4155
26 -154.2190240290 0.140E-03 0.8208685642 0.0622834316 12.5130
========== ================= =========== =============== =============== =================
n_d = 6007
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.465145 GB ] [ VIRT MEM : 9.001621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.659683 s ] [ CPU TIME: 3976.071334 s ] <<<<< ..
* Number of generators 6005
.. >>>>> [ RES MEM : 3.465145 GB ] [ VIRT MEM : 9.001621 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.659995 s ] [ CPU TIME: 3976.094148 s ] <<<<< ..
* Number of selectors 6005
* Number of comb teeth 93
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6532276510848073
Summary at N_det = 6007
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.00067131
# PT2 -0.21844566 0.00014654
# rPT2 -0.20563365 0.00013794
#
# E+PT2 -154.21911697 0.00014654
# E+rPT2 -154.20630495 0.00013794
# ============ =============================
N_det = 6007
N_states = 1
N_sop = 1269
* State 1
< S^2 > = 2.082348868982427E-011
E = -154.000671307096
Variance = 0.821293768062766
PT norm = 0.249609766044292
PT2 = -0.218445659227755
rPT2 = -0.205633647556891
E+PT2 = -154.219116966324 +/- 1.465384801919950E-004
E+rPT2 = -154.206304954653 +/- 1.379438817683523E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.651083527361
Vee = 148.908479036028
Vecp = 0.000000000000000E+000
T = 153.873587023500
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2561 -154.22871185
-0.3082 -154.22489360
-0.3591 -154.21765544
-0.4036 -154.21164687
-0.4294 -154.20968504
-0.4478 -154.20988847
-0.4638 -154.21049057
=========== ===================
* Number of unique alpha determinants 2456
* Number of unique beta determinants 2456
.. >>>>> [ RES MEM : 3.460857 GB ] [ VIRT MEM : 8.996452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.735489 s ] [ CPU TIME: 3981.358754 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 12018
* Number of threads for diagonalization 72
* Memory(Gb) 0.2331829443573952E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0006777908 0.000004 0.162E-01
2 -154.0482144185 0.000002 0.826E-03
3 -154.0489840243 0.000001 0.138E-03
4 -154.0491065661 0.000000 0.549E-05
5 -154.0491159371 0.000000 0.631E-06
6 -154.0491167969 0.000000 0.411E-07
7 -154.0491168630 0.000000 0.223E-08
8 -154.0491168670 0.000000 0.106E-09
9 -154.0491168672 0.000000 0.488E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.475361 GB ] [ VIRT MEM : 9.009914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.939845 s ] [ CPU TIME: 3996.034734 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.471806 GB ] [ VIRT MEM : 9.004532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62.940727 s ] [ CPU TIME: 3996.100118 s ] <<<<< ..
* Energy of state 1 -154.0491168672353
* S^2 of state 1 0.8631947800895877E-11
* Saved determinants 12018
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.470005 GB ] [ VIRT MEM : 9.001835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.222283 s ] [ CPU TIME: 4008.807435 s ] <<<<< ..
* Number of generators 11994
.. >>>>> [ RES MEM : 3.470005 GB ] [ VIRT MEM : 9.001835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.222609 s ] [ CPU TIME: 4008.831591 s ] <<<<< ..
* Number of selectors 11994
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0491168672353
.. >>>>> [ RES MEM : 3.464054 GB ] [ VIRT MEM : 8.996452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.233042 s ] [ CPU TIME: 4009.569707 s ] <<<<< ..
* Number of generators 11994
.. >>>>> [ RES MEM : 3.464054 GB ] [ VIRT MEM : 8.996452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.233354 s ] [ CPU TIME: 4009.592667 s ] <<<<< ..
* Number of selectors 11994
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 12332
* Number of fragmented tasks 338
* Number of threads for PT2 72
* Memory (Gb) 0.1390250190347433
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2171917690 0.195E-02 0.6811782682 0.0443919332 11.3932
14 -154.2179486272 0.297E-03 0.6860287938 0.0445073255 12.5699
18 -154.2179711384 0.233E-03 0.6857751685 0.0445297747 13.9426
========== ================= =========== =============== =============== =================
n_d = 12018
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.597126 GB ] [ VIRT MEM : 9.126766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.237020 s ] [ CPU TIME: 5002.169840 s ] <<<<< ..
* Number of generators 11994
.. >>>>> [ RES MEM : 3.597126 GB ] [ VIRT MEM : 9.126766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.237330 s ] [ CPU TIME: 5002.193328 s ] <<<<< ..
* Number of selectors 11994
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7294286925305581
Summary at N_det = 12018
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.04911687
# PT2 -0.16885427 0.00023330
# rPT2 -0.16165578 0.00022335
#
# E+PT2 -154.21797114 0.00023330
# E+rPT2 -154.21077264 0.00022335
# ============ =============================
N_det = 12018
N_states = 1
N_sop = 2493
* State 1
< S^2 > = 8.631947800895877E-012
E = -154.049116867235
Variance = 0.685775168526145
PT norm = 0.211020792124806
PT2 = -0.168854271133687
rPT2 = -0.161655775854481
E+PT2 = -154.217971138369 +/- 2.332952128154850E-004
E+rPT2 = -154.210772643090 +/- 2.233495094771081E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.652580514668
Vee = 148.839584525477
Vecp = 0.000000000000000E+000
T = 153.895532961219
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2056 -154.22719517
-0.2561 -154.22790775
-0.3082 -154.22606915
-0.3591 -154.22136282
-0.4036 -154.21676947
-0.4294 -154.21481652
-0.4478 -154.21450211
=========== ===================
* Number of unique alpha determinants 4635
* Number of unique beta determinants 4635
.. >>>>> [ RES MEM : 3.598080 GB ] [ VIRT MEM : 9.122860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.363622 s ] [ CPU TIME: 5011.191344 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 24037
* Number of threads for diagonalization 72
* Memory(Gb) 0.4569503664970398E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0491184584 0.000001 0.111E-01
2 -154.0848550787 0.000001 0.432E-03
3 -154.0855174259 0.000000 0.578E-04
4 -154.0855777654 0.000000 0.575E-05
5 -154.0855867316 0.000000 0.847E-06
6 -154.0855878863 0.000000 0.946E-07
7 -154.0855880410 0.000000 0.758E-08
8 -154.0855880546 0.000000 0.384E-09
9 -154.0855880554 0.000000 0.207E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.627499 GB ] [ VIRT MEM : 9.153355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.921151 s ] [ CPU TIME: 5051.088436 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.616920 GB ] [ VIRT MEM : 9.136738 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.923014 s ] [ CPU TIME: 5051.223015 s ] <<<<< ..
* Energy of state 1 -154.0855880554132
* S^2 of state 1 0.2655003649519706E-11
* Saved determinants 24037
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.624104 GB ] [ VIRT MEM : 9.138985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.836830 s ] [ CPU TIME: 5086.030172 s ] <<<<< ..
* Number of generators 23958
.. >>>>> [ RES MEM : 3.624104 GB ] [ VIRT MEM : 9.138985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.837188 s ] [ CPU TIME: 5086.057254 s ] <<<<< ..
* Number of selectors 23958
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0855880554132
.. >>>>> [ RES MEM : 3.618862 GB ] [ VIRT MEM : 9.127750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.851693 s ] [ CPU TIME: 5087.083964 s ] <<<<< ..
* Number of generators 23958
.. >>>>> [ RES MEM : 3.618862 GB ] [ VIRT MEM : 9.127750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.852048 s ] [ CPU TIME: 5087.109665 s ] <<<<< ..
* Number of selectors 23958
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 24674
* Number of fragmented tasks 358
* Number of threads for PT2 72
* Memory (Gb) 0.2692311803251505
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2206890700 0.162E-02 0.5835865250 0.0334805251 14.1249
12 -154.2194252324 0.368E-03 0.5766390653 0.0332656598 15.8409
14 -154.2195130600 0.375E-03 0.5769940938 0.0332857110 17.2585
17 -154.2193312753 0.337E-03 0.5760090933 0.0332483051 19.7123
22 -154.2192793665 0.282E-03 0.5756962558 0.0332370282 20.9068
24 -154.2192317939 0.260E-03 0.5754488922 0.0332304413 22.8180
27 -154.2193382560 0.250E-03 0.5760604203 0.0332466872 23.9394
29 -154.2192477750 0.219E-03 0.5755385651 0.0332311720 24.9517
========== ================= =========== =============== =============== =================
n_d = 24037
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.868340 GB ] [ VIRT MEM : 9.360332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.846978 s ] [ CPU TIME: 7006.458402 s ] <<<<< ..
* Number of generators 23958
.. >>>>> [ RES MEM : 3.868340 GB ] [ VIRT MEM : 9.360332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.847312 s ] [ CPU TIME: 7006.483094 s ] <<<<< ..
* Number of selectors 23958
* 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 0.7849852001102930
Summary at N_det = 24037
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08558806
# PT2 -0.13365972 0.00021935
# rPT2 -0.12936091 0.00021230
#
# E+PT2 -154.21924778 0.00021935
# E+rPT2 -154.21494896 0.00021230
# ============ =============================
N_det = 24037
N_states = 1
N_sop = 4772
* State 1
< S^2 > = 2.655003649519706E-012
E = -154.085588055413
Variance = 0.575538565148553
PT norm = 0.182294190871171
PT2 = -0.133659719590250
rPT2 = -0.129360905099530
E+PT2 = -154.219247775003 +/- 2.193524244443552E-004
E+rPT2 = -154.214948960513 +/- 2.122975287460337E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.610044482501
Vee = 148.756790137863
Vecp = 0.000000000000000E+000
T = 153.899320128488
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1617 -154.23167769
-0.2056 -154.22932379
-0.2561 -154.22894144
-0.3082 -154.22744831
-0.3591 -154.22392354
-0.4036 -154.22025019
-0.4294 -154.21846082
=========== ===================
* Number of unique alpha determinants 9149
* Number of unique beta determinants 9149
.. >>>>> [ RES MEM : 3.871395 GB ] [ VIRT MEM : 9.360332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.077617 s ] [ CPU TIME: 7022.722722 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 48079
* Number of threads for diagonalization 72
* Memory(Gb) 0.9091467410326004E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0855881758 0.000000 0.692E-02
2 -154.1082100881 0.000001 0.906E-03
3 -154.1089815521 0.000001 0.114E-03
4 -154.1092328739 0.000003 0.796E-04
5 -154.1093579600 0.000003 0.191E-04
6 -154.1093790900 0.000001 0.168E-05
7 -154.1093815188 0.000000 0.135E-06
8 -154.1093817700 0.000000 0.134E-07
9 -154.1093817956 0.000000 0.915E-09
10 -154.1093817976 0.000000 0.557E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.924809 GB ] [ VIRT MEM : 9.414349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.657036 s ] [ CPU TIME: 7136.137397 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.901203 GB ] [ VIRT MEM : 9.381138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107.660534 s ] [ CPU TIME: 7136.389418 s ] <<<<< ..
* Energy of state 1 -154.1093817975553
* S^2 of state 1 0.1338193839588100E-10
* Saved determinants 48079
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.885506 GB ] [ VIRT MEM : 9.360287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.598829 s ] [ CPU TIME: 7180.953963 s ] <<<<< ..
* Number of generators 47815
.. >>>>> [ RES MEM : 3.885506 GB ] [ VIRT MEM : 9.360287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.599234 s ] [ CPU TIME: 7180.984241 s ] <<<<< ..
* Number of selectors 47815
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.1093817975553
.. >>>>> [ RES MEM : 3.890877 GB ] [ VIRT MEM : 9.366016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.620332 s ] [ CPU TIME: 7182.498592 s ] <<<<< ..
* Number of generators 47815
.. >>>>> [ RES MEM : 3.890877 GB ] [ VIRT MEM : 9.366016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.620715 s ] [ CPU TIME: 7182.526807 s ] <<<<< ..
* Number of selectors 47815
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53316
* Number of fragmented tasks 4388
* Number of threads for PT2 72
* Memory (Gb) 0.5296847933903337
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2235151636 0.122E-02 0.5101346742 0.0272416823 13.9995
6 -154.2238277278 0.747E-03 0.5140635537 0.0271951027 15.2259
7 -154.2237203740 0.617E-03 0.5133665308 0.0271816389 16.3750
8 -154.2237710521 0.490E-03 0.5137016507 0.0271919186 17.4399
9 -154.2238465999 0.448E-03 0.5144216896 0.0271885118 19.0239
11 -154.2236618884 0.463E-03 0.5135444197 0.0271457085 20.3231
13 -154.2238897374 0.422E-03 0.5145947707 0.0271980723 22.0689
14 -154.2237843609 0.404E-03 0.5139837446 0.0271817107 23.4323
18 -154.2238462122 0.332E-03 0.5141263748 0.0271951538 26.0031
20 -154.2236186536 0.337E-03 0.5131400542 0.0271408446 27.9388
23 -154.2234359494 0.305E-03 0.5120196778 0.0271094673 29.6045
25 -154.2233222417 0.287E-03 0.5114265160 0.0270864606 31.1273
27 -154.2233521021 0.279E-03 0.5113597195 0.0271034129 32.9081
29 -154.2233940793 0.261E-03 0.5116297169 0.0271108288 34.3675
31 -154.2233737837 0.246E-03 0.5118450372 0.0270945562 35.9789
32 -154.2234374263 0.238E-03 0.5122706172 0.0271028890 37.4365
35 -154.2233834033 0.220E-03 0.5118899724 0.0270959910 38.7060
37 -154.2234337573 0.211E-03 0.5121757870 0.0271055597 39.7188
40 -154.2235258521 0.181E-03 0.5127584149 0.0271190911 41.3109
========== ================= =========== =============== =============== =================
n_d = 48079
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.321602 GB ] [ VIRT MEM : 9.720943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.112039 s ] [ CPU TIME: 10210.463587 s ] <<<<< ..
* Number of generators 47815
.. >>>>> [ RES MEM : 4.321602 GB ] [ VIRT MEM : 9.720943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.112435 s ] [ CPU TIME: 10210.492945 s ] <<<<< ..
* Number of selectors 47815
* 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 0.8169779713478529
Summary at N_det = 48079
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10938180
# PT2 -0.11414569 0.00017624
# rPT2 -0.11113121 0.00017159
#
# E+PT2 -154.22352748 0.00017624
# E+rPT2 -154.22051300 0.00017159
# ============ =============================
N_det = 48079
N_states = 1
N_sop = 8698
* State 1
< S^2 > = 1.338193839588100E-011
E = -154.109381797555
Variance = 0.512647574382923
PT norm = 0.164697986211063
PT2 = -0.114145687127179
rPT2 = -0.111131205755598
E+PT2 = -154.223527484683 +/- 1.762418801414143E-004
E+rPT2 = -154.220513003311 +/- 1.715874960998452E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.599011255638
Vee = 148.713133557150
Vecp = 0.000000000000000E+000
T = 153.908149740196
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1294 -154.25443231
-0.1617 -154.24027036
-0.2056 -154.23471294
-0.2561 -154.23264188
-0.3082 -154.23061503
-0.3591 -154.22732862
-0.4036 -154.22399680
=========== ===================
* Number of unique alpha determinants 17280
* Number of unique beta determinants 17280
.. >>>>> [ RES MEM : 4.325447 GB ] [ VIRT MEM : 9.719742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.031313 s ] [ CPU TIME: 10256.853826 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 96160
* Number of threads for diagonalization 72
* Memory(Gb) 0.1787000931799412
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1093823740 0.000000 0.489E-02
2 -154.1253594345 0.000001 0.160E-02
3 -154.1263688574 0.000001 0.312E-03
4 -154.1273356413 0.000002 0.467E-03
5 -154.1283730125 0.000001 0.831E-04
6 -154.1285788604 0.000001 0.125E-04
7 -154.1286066568 0.000000 0.168E-05
8 -154.1286101959 0.000000 0.178E-06
9 -154.1286105944 0.000000 0.173E-07
10 -154.1286106326 0.000000 0.172E-08
11 -154.1286106363 0.000000 0.206E-09
12 -154.1286106368 0.000000 0.223E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.432652 GB ] [ VIRT MEM : 9.837120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.042582 s ] [ CPU TIME: 10616.768634 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.376953 GB ] [ VIRT MEM : 9.771683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.050429 s ] [ CPU TIME: 10617.333065 s ] <<<<< ..
* Energy of state 1 -154.1286106367643
* S^2 of state 1 0.4955298376619381E-11
* Saved determinants 96160
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.340477 GB ] [ VIRT MEM : 9.730473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.356113 s ] [ CPU TIME: 10669.409112 s ] <<<<< ..
* Number of generators 95507
.. >>>>> [ RES MEM : 4.340477 GB ] [ VIRT MEM : 9.730473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.356624 s ] [ CPU TIME: 10669.446399 s ] <<<<< ..
* Number of selectors 95507
* Number of comb teeth 100
* pt2_n_tasks_max 10
* PT2 Energy denominator -154.1286106367643
.. >>>>> [ RES MEM : 4.349655 GB ] [ VIRT MEM : 9.739059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.400374 s ] [ CPU TIME: 10672.543899 s ] <<<<< ..
* Number of generators 95507
.. >>>>> [ RES MEM : 4.349655 GB ] [ VIRT MEM : 9.739059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.400891 s ] [ CPU TIME: 10672.580898 s ] <<<<< ..
* Number of selectors 95507
* Number of comb teeth 100
* pt2_n_tasks_max 10
* Number of tasks 109823
* Number of fragmented tasks 5779
* Number of threads for PT2 72
* Memory (Gb) 1.050595789737999
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2325747407 0.106E-02 0.4783848999 0.0239848847 15.2810
4 -154.2323900871 0.674E-03 0.4789114540 0.0238829066 18.1268
6 -154.2326327607 0.606E-03 0.4801890189 0.0239389082 22.7948
8 -154.2322353082 0.500E-03 0.4786491201 0.0238383454 25.5956
9 -154.2321752607 0.425E-03 0.4782378443 0.0238295709 27.7048
11 -154.2324436608 0.406E-03 0.4801186552 0.0238615827 29.0155
12 -154.2322470699 0.375E-03 0.4794244246 0.0238105467 31.5302
14 -154.2324179930 0.343E-03 0.4805937224 0.0238325109 34.2199
18 -154.2326500391 0.309E-03 0.4813376670 0.0238989843 37.0011
19 -154.2325485093 0.323E-03 0.4807704240 0.0238788400 38.8616
20 -154.2324095820 0.337E-03 0.4800035629 0.0238520255 40.2098
22 -154.2326104964 0.346E-03 0.4807659506 0.0239024336 42.2949
24 -154.2324766391 0.348E-03 0.4803604013 0.0238645197 43.8080
26 -154.2326091822 0.333E-03 0.4809223109 0.0238960875 45.5762
27 -154.2325918955 0.321E-03 0.4807061000 0.0238971015 48.0908
29 -154.2326304569 0.321E-03 0.4811565064 0.0238940782 49.5109
30 -154.2326109961 0.310E-03 0.4810568638 0.0238885627 50.9169
32 -154.2325205573 0.326E-03 0.4806336932 0.0238678615 53.0226
33 -154.2325204747 0.316E-03 0.4807635970 0.0238627275 54.2448
34 -154.2324609458 0.314E-03 0.4804152457 0.0238520812 56.4832
35 -154.2324918743 0.306E-03 0.4806761651 0.0238542183 57.7149
38 -154.2324090524 0.300E-03 0.4801540171 0.0238423960 58.9620
40 -154.2324309190 0.284E-03 0.4803839765 0.0238407369 59.9758
41 -154.2324317955 0.281E-03 0.4804413046 0.0238380633 61.5649
43 -154.2324229048 0.269E-03 0.4805482077 0.0238296885 63.4776
45 -154.2323624970 0.257E-03 0.4804056263 0.0238106723 64.6480
47 -154.2324363020 0.251E-03 0.4805968779 0.0238323607 66.8811
50 -154.2324806022 0.249E-03 0.4809273725 0.0238357359 68.0208
52 -154.2323404156 0.243E-03 0.4802048819 0.0238086608 69.5120
53 -154.2323555507 0.236E-03 0.4801458624 0.0238182869 71.2082
59 -154.2322232568 0.207E-03 0.4795962835 0.0237854591 72.7814
60 -154.2322103908 0.203E-03 0.4795078857 0.0237837302 73.8175
62 -154.2322075154 0.196E-03 0.4795000790 0.0237826455 75.1422
67 -154.2322450590 0.194E-03 0.4796499004 0.0237915590 76.2143
69 -154.2322640683 0.189E-03 0.4797440970 0.0237950328 77.7687
71 -154.2322010097 0.185E-03 0.4794433589 0.0237812983 79.4027
========== ================= =========== =============== =============== =================
n_d = 96160
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.459171 GB ] [ VIRT MEM : 10.731995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.601596 s ] [ CPU TIME: 16392.956268 s ] <<<<< ..
* Number of generators 95507
.. >>>>> [ RES MEM : 5.459171 GB ] [ VIRT MEM : 10.731995 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.602138 s ] [ CPU TIME: 16392.995200 s ] <<<<< ..
* Number of selectors 95507
* Number of comb teeth 100
* pt2_n_tasks_max 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8358900867354457
Summary at N_det = 96160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12861064
# PT2 -0.10357375 0.00018395
# rPT2 -0.10116839 0.00017968
#
# E+PT2 -154.23218439 0.00018395
# E+rPT2 -154.22977903 0.00017968
# ============ =============================
N_det = 96160
N_states = 1
N_sop = 15430
* State 1
< S^2 > = 4.955298376619381E-012
E = -154.128610636764
Variance = 0.479409280539846
PT norm = 0.154194128724886
PT2 = -0.103573754622460
rPT2 = -0.101168392195699
E+PT2 = -154.232184391387 +/- 1.839498685592370E-004
E+rPT2 = -154.229779028960 +/- 1.796778779970234E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.606780162491
Vee = 148.684796355455
Vecp = 0.000000000000000E+000
T = 153.925027009534
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1111 -154.32387182
-0.1294 -154.27856456
-0.1617 -154.25444124
-0.2056 -154.24412988
-0.2561 -154.23961125
-0.3082 -154.23641344
-0.3591 -154.23273664
=========== ===================
* Number of unique beta determinants 32807
* Number of unique alpha determinants 32807
.. >>>>> [ RES MEM : 5.452221 GB ] [ VIRT MEM : 10.724159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.780473 s ] [ CPU TIME: 16477.313779 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 192326
* Number of threads for diagonalization 72
* Memory(Gb) 0.3521049320697784
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1286106748 0.000000 0.414E-02
2 -154.1427558468 0.000001 0.132E-02
3 -154.1436361580 0.000000 0.278E-03
4 -154.1448005957 0.000002 0.638E-03
5 -154.1464701017 0.000001 0.159E-03
6 -154.1468561381 0.000001 0.231E-04
7 -154.1469164130 0.000001 0.264E-05
8 -154.1469225563 0.000000 0.260E-06
9 -154.1469231381 0.000000 0.333E-07
10 -154.1469232122 0.000000 0.453E-08
11 -154.1469232225 0.000000 0.531E-09
12 -154.1469232237 0.000000 0.604E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.693546 GB ] [ VIRT MEM : 10.986355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.456187 s ] [ CPU TIME: 17366.785180 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.581909 GB ] [ VIRT MEM : 10.856464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.484009 s ] [ CPU TIME: 17368.784201 s ] <<<<< ..
* Energy of state 1 -154.1469232237178
* S^2 of state 1 0.5683143062702498E-10
* Saved determinants 192326
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.499245 GB ] [ VIRT MEM : 10.770035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.743066 s ] [ CPU TIME: 17429.365959 s ] <<<<< ..
* Number of generators 190196
.. >>>>> [ RES MEM : 5.499245 GB ] [ VIRT MEM : 10.770035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.743819 s ] [ CPU TIME: 17429.418382 s ] <<<<< ..
* Number of selectors 190196
* Number of comb teeth 100
* pt2_n_tasks_max 20
* PT2 Energy denominator -154.1469232237178
.. >>>>> [ RES MEM : 5.510971 GB ] [ VIRT MEM : 10.784645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.839420 s ] [ CPU TIME: 17436.189946 s ] <<<<< ..
* Number of generators 190196
.. >>>>> [ RES MEM : 5.510971 GB ] [ VIRT MEM : 10.784645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.840158 s ] [ CPU TIME: 17436.242688 s ] <<<<< ..
* Number of selectors 190196
* Number of comb teeth 100
* pt2_n_tasks_max 20
* Number of tasks 219888
* Number of fragmented tasks 7460
* Number of threads for PT2 72
* Memory (Gb) 2.092442173212766
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2388112214 0.697E-03 0.4404477968 0.0203183585 25.4552
4 -154.2390993837 0.556E-03 0.4422239619 0.0203586695 27.7889
5 -154.2389476373 0.472E-03 0.4405360689 0.0203682443 29.2656
6 -154.2391441734 0.441E-03 0.4415012860 0.0204134319 37.1968
7 -154.2394864129 0.514E-03 0.4429165357 0.0204960112 39.1810
8 -154.2395457969 0.419E-03 0.4426533747 0.0205293926 41.0170
9 -154.2396195703 0.411E-03 0.4427484677 0.0205540765 45.0059
14 -154.2396429061 0.373E-03 0.4429918098 0.0205512765 50.1040
17 -154.2397303477 0.304E-03 0.4432109366 0.0205773810 54.5070
19 -154.2396777201 0.287E-03 0.4428568129 0.0205674359 56.7926
20 -154.2396716802 0.272E-03 0.4426935507 0.0205725900 60.5319
24 -154.2396688785 0.242E-03 0.4426511860 0.0205726931 63.9209
27 -154.2395731868 0.237E-03 0.4422415252 0.0205518436 68.0429
28 -154.2395786733 0.228E-03 0.4422334594 0.0205550571 70.4849
30 -154.2397582827 0.249E-03 0.4431482123 0.0205914657 77.2169
32 -154.2398342480 0.252E-03 0.4432875848 0.0206174809 78.5889
35 -154.2398440901 0.221E-03 0.4436959244 0.0206051067 83.6889
42 -154.2398383974 0.189E-03 0.4436758151 0.0206027461 89.5230
43 -154.2398265310 0.185E-03 0.4436700060 0.0205978168 91.4689
47 -154.2398203098 0.158E-03 0.4434725241 0.0206036108 92.5786
48 -154.2398496231 0.152E-03 0.4437366335 0.0206050032 96.1104
50 -154.2398162498 0.153E-03 0.4435215280 0.0206003406 98.4863
51 -154.2398697538 0.160E-03 0.4437449368 0.0206134329 100.8451
55 -154.2397234134 0.167E-03 0.4430482578 0.0205812001 103.4956
58 -154.2396693913 0.159E-03 0.4427759029 0.0205706434 106.3190
========== ================= =========== =============== =============== =================
n_d = 192326
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.437645 GB ] [ VIRT MEM : 11.453140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.908552 s ] [ CPU TIME: 25065.337889 s ] <<<<< ..
* Number of generators 190196
.. >>>>> [ RES MEM : 6.437645 GB ] [ VIRT MEM : 11.453140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 361.909301 s ] [ CPU TIME: 25065.391612 s ] <<<<< ..
* Number of selectors 190196
* Number of comb teeth 100
* pt2_n_tasks_max 20
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8544125040228031
Summary at N_det = 192326
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14692322
# PT2 -0.09279598 0.00014841
# rPT2 -0.09092465 0.00014542
#
# E+PT2 -154.23971921 0.00014841
# E+rPT2 -154.23784787 0.00014542
# ============ =============================
N_det = 192326
N_states = 1
N_sop = 26097
* State 1
< S^2 > = 5.683143062702498E-011
E = -154.146923223718
Variance = 0.443037915500144
PT norm = 0.143461225569882
PT2 = -9.279598245031723E-002
rPT2 = -9.092465100230186E-002
E+PT2 = -154.239719206168 +/- 1.484111243475872E-004
E+rPT2 = -154.237847874720 +/- 1.454182533536770E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.612754668991
Vee = 148.661761397885
Vecp = 0.000000000000000E+000
T = 153.935723886651
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1012 -154.30946790
-0.1111 -154.31605700
-0.1294 -154.29048302
-0.1617 -154.26591010
-0.2056 -154.25294962
-0.2561 -154.24662786
-0.3082 -154.24245264
=========== ===================
* Number of unique beta determinants 60420
* Number of unique alpha determinants 60420
.. >>>>> [ RES MEM : 6.531384 GB ] [ VIRT MEM : 11.543816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 364.694609 s ] [ CPU TIME: 25264.779443 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 384720
* Number of threads for diagonalization 72
* Memory(Gb) 0.6888315863907337
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1469232967 0.000000 0.324E-02
2 -154.1582296283 0.000001 0.404E-03
3 -154.1586477917 0.000001 0.887E-04
4 -154.1588445015 0.000001 0.705E-04
5 -154.1591575573 0.000001 0.659E-04
6 -154.1593238276 0.000001 0.113E-04
7 -154.1593500829 0.000000 0.142E-05
8 -154.1593532439 0.000000 0.158E-06
9 -154.1593536221 0.000000 0.199E-07
10 -154.1593536701 0.000000 0.267E-08
11 -154.1593536769 0.000000 0.332E-09
12 -154.1593536777 -0.000000 0.454E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.710613 GB ] [ VIRT MEM : 11.758808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.204194 s ] [ CPU TIME: 27483.180255 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.315052 GB ] [ VIRT MEM : 11.327644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 398.256009 s ] [ CPU TIME: 27486.854473 s ] <<<<< ..
* Energy of state 1 -154.1593536777229
* S^2 of state 1 -0.4704279587977092E-10
* Saved determinants 384720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.316841 GB ] [ VIRT MEM : 11.327644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.664673 s ] [ CPU TIME: 27579.900350 s ] <<<<< ..
* Number of generators 379842
.. >>>>> [ RES MEM : 6.316841 GB ] [ VIRT MEM : 11.327644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.665843 s ] [ CPU TIME: 27579.983341 s ] <<<<< ..
* Number of selectors 379842
* Number of comb teeth 100
* pt2_n_tasks_max 38
* PT2 Energy denominator -154.1593536777229
.. >>>>> [ RES MEM : 6.368847 GB ] [ VIRT MEM : 11.379215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.867972 s ] [ CPU TIME: 27594.298796 s ] <<<<< ..
* Number of generators 379842
.. >>>>> [ RES MEM : 6.368847 GB ] [ VIRT MEM : 11.379215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.869093 s ] [ CPU TIME: 27594.378829 s ] <<<<< ..
* Number of selectors 379842
* Number of comb teeth 100
* pt2_n_tasks_max 38
* Number of tasks 435294
* Number of fragmented tasks 8172
* Number of threads for PT2 72
* Memory (Gb) 4.176738453432917
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2416583490 0.447E-03 0.4058750828 0.0175699819 44.3269
4 -154.2421375895 0.493E-03 0.4075952689 0.0177094494 48.3032
5 -154.2423657389 0.479E-03 0.4090983504 0.0177440665 53.3228
7 -154.2421753768 0.465E-03 0.4077586923 0.0177299132 62.3592
8 -154.2420945919 0.425E-03 0.4076405758 0.0177000166 65.2268
11 -154.2415626207 0.440E-03 0.4036886868 0.0176408624 71.2948
13 -154.2412395489 0.397E-03 0.4021038781 0.0175711579 74.0830
14 -154.2412063508 0.369E-03 0.4020507609 0.0175611934 78.2938
17 -154.2412066708 0.307E-03 0.4017623507 0.0175705984 81.1847
18 -154.2412120378 0.304E-03 0.4017158164 0.0175714796 83.1619
19 -154.2413843705 0.336E-03 0.4026611939 0.0176029027 93.3002
20 -154.2413029779 0.329E-03 0.4020255265 0.0175946787 95.6229
25 -154.2414657339 0.296E-03 0.4030289543 0.0176185692 101.0308
27 -154.2414183783 0.295E-03 0.4029627672 0.0176011115 102.6370
28 -154.2415730216 0.324E-03 0.4037362110 0.0176321506 106.0648
29 -154.2414651587 0.331E-03 0.4032984309 0.0176063252 111.1179
31 -154.2414592064 0.310E-03 0.4035220717 0.0175955305 119.3442
34 -154.2417972066 0.360E-03 0.4056016577 0.0176513549 121.6534
37 -154.2417985326 0.323E-03 0.4055107350 0.0176571361 126.8920
41 -154.2417859367 0.311E-03 0.4056325784 0.0176477603 128.5139
42 -154.2416675984 0.305E-03 0.4050746101 0.0176218412 134.7798
43 -154.2417393728 0.306E-03 0.4054508890 0.0176361879 140.5768
47 -154.2417888070 0.273E-03 0.4059119676 0.0176384937 145.1769
48 -154.2418099335 0.268E-03 0.4059770474 0.0176437468 148.4598
51 -154.2418412411 0.255E-03 0.4062413038 0.0176479434 150.5978
54 -154.2418991565 0.250E-03 0.4065770449 0.0176587880 152.1659
56 -154.2419118092 0.231E-03 0.4066355857 0.0176606802 154.2468
58 -154.2419258535 0.226E-03 0.4068110192 0.0176598667 155.2877
60 -154.2419492113 0.227E-03 0.4069560109 0.0176632600 157.7110
61 -154.2419209899 0.225E-03 0.4068215133 0.0176576692 160.4548
62 -154.2419933574 0.228E-03 0.4071740488 0.0176734543 162.2588
67 -154.2419991859 0.212E-03 0.4072912228 0.0176718613 166.6088
73 -154.2421107363 0.204E-03 0.4078843928 0.0176938520 169.8623
74 -154.2421320480 0.202E-03 0.4080243389 0.0176967515 172.7498
75 -154.2421548248 0.201E-03 0.4081255118 0.0177018664 174.3389
77 -154.2421643132 0.195E-03 0.4081827302 0.0177036774 179.9523
79 -154.2421732167 0.191E-03 0.4082386605 0.0177055657 187.1398
86 -154.2422890332 0.183E-03 0.4088221104 0.0177300429 189.2849
91 -154.2422928078 0.178E-03 0.4088248046 0.0177312421 192.8934
92 -154.2422924522 0.176E-03 0.4088469649 0.0177306498 194.2308
96 -154.2422675573 0.167E-03 0.4088319142 0.0177207651 196.4250
97 -154.2422766324 0.165E-03 0.4088877380 0.0177219753 199.0949
98 -154.2422348259 0.163E-03 0.4086230960 0.0177155950 200.5114
107 -154.2421896480 0.150E-03 0.4084675709 0.0177049741 212.6113
116 -154.2421377174 0.135E-03 0.4082203315 0.0176933615 219.6118
124 -154.2422030086 0.138E-03 0.4086677822 0.0177028614 222.4386
128 -154.2422183766 0.130E-03 0.4087599681 0.0177060196 223.8777
131 -154.2422029124 0.127E-03 0.4086982970 0.0177024838 227.2129
========== ================= =========== =============== =============== =================
n_d = 384720
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.201157 GB ] [ VIRT MEM : 11.828831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 631.437434 s ] [ CPU TIME: 43896.923712 s ] <<<<< ..
* Number of generators 379842
.. >>>>> [ RES MEM : 7.201157 GB ] [ VIRT MEM : 11.828831 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 631.438572 s ] [ CPU TIME: 43897.005888 s ] <<<<< ..
* Number of selectors 379842
* Number of comb teeth 100
* pt2_n_tasks_max 38
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8702556318649767
Summary at N_det = 384720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15935368
# PT2 -0.08284923 0.00012735
# rPT2 -0.08140811 0.00012514
#
# E+PT2 -154.24220291 0.00012735
# E+rPT2 -154.24076179 0.00012514
# ============ =============================
N_det = 384720
N_states = 1
N_sop = 41901
* State 1
< S^2 > = -4.704279587977092E-011
E = -154.159353677723
Variance = 0.408698296969409
PT norm = 0.133050681393980
PT2 = -8.284923468343053E-002
rPT2 = -8.140810895194064E-002
E+PT2 = -154.242202912406 +/- 1.273514726219950E-004
E+rPT2 = -154.240761786675 +/- 1.251362501779983E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.613952676696
Vee = 148.637515811360
Vecp = 0.000000000000000E+000
T = 153.948737026876
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0909 -154.26568849
-0.1012 -154.28706893
-0.1111 -154.29895064
-0.1294 -154.28866796
-0.1617 -154.27026976
-0.2056 -154.25787649
-0.2561 -154.25112228
=========== ===================
* Number of unique beta determinants 107977
* Number of unique alpha determinants 107977
.. >>>>> [ RES MEM : 7.384064 GB ] [ VIRT MEM : 12.001137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 638.514332 s ] [ CPU TIME: 44396.465610 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 769448
* Number of threads for diagonalization 72
* Memory(Gb) 1.339549906551838
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1593536812 0.000000 0.204E-02
2 -154.1666565744 0.000001 0.207E-03
3 -154.1668720251 0.000000 0.356E-04
4 -154.1669293752 0.000000 0.571E-05
5 -154.1669468439 0.000000 0.254E-05
6 -154.1669618280 0.000000 0.299E-05
7 -154.1669704603 0.000000 0.846E-06
8 -154.1669721396 0.000000 0.179E-06
9 -154.1669724848 0.000000 0.309E-07
10 -154.1669725622 0.000000 0.484E-08
11 -154.1669725727 0.000000 0.558E-09
12 -154.1669725740 0.000000 0.735E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.143612 GB ] [ VIRT MEM : 12.832165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.541386 s ] [ CPU TIME: 50064.757404 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.352528 GB ] [ VIRT MEM : 11.971313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.627489 s ] [ CPU TIME: 50069.107494 s ] <<<<< ..
* Energy of state 1 -154.1669725740263
* S^2 of state 1 0.1206441176403163E-09
* Saved determinants 769448
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.327797 GB ] [ VIRT MEM : 11.943272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 733.156498 s ] [ CPU TIME: 50210.078691 s ] <<<<< ..
* Number of generators 758389
.. >>>>> [ RES MEM : 7.327797 GB ] [ VIRT MEM : 11.943272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 733.158544 s ] [ CPU TIME: 50210.226100 s ] <<<<< ..
* Number of selectors 758389
* Number of comb teeth 100
* pt2_n_tasks_max 76
* PT2 Energy denominator -154.1669725740263
.. >>>>> [ RES MEM : 7.429989 GB ] [ VIRT MEM : 12.045895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 733.552868 s ] [ CPU TIME: 50238.545565 s ] <<<<< ..
* Number of generators 758389
.. >>>>> [ RES MEM : 7.429989 GB ] [ VIRT MEM : 12.045895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 733.554838 s ] [ CPU TIME: 50238.688326 s ] <<<<< ..
* Number of selectors 758389
* Number of comb teeth 100
* pt2_n_tasks_max 76
* Number of tasks 849962
* Number of fragmented tasks 8623
* Number of threads for PT2 72
* Memory (Gb) 8.344736188761891
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2433246166 0.253E-02 0.3845788921 0.0159188591 76.2799
4 -154.2427073969 0.174E-02 0.3816186259 0.0157783296 84.1859
5 -154.2422875139 0.137E-02 0.3814765687 0.0156290563 92.5559
6 -154.2435189541 0.162E-02 0.3867230969 0.0159101431 103.1999
7 -154.2435257715 0.138E-02 0.3878219952 0.0158770801 106.5132
8 -154.2433209339 0.124E-02 0.3857465986 0.0158794269 117.3812
9 -154.2433137693 0.109E-02 0.3854715328 0.0158837402 123.0609
11 -154.2431973257 0.864E-03 0.3848446595 0.0158574138 127.2339
12 -154.2434400549 0.823E-03 0.3862734646 0.0158974756 131.4380
14 -154.2434539987 0.717E-03 0.3867362199 0.0158844293 148.4469
19 -154.2437448114 0.560E-03 0.3879793069 0.0159484541 158.4964
20 -154.2436300246 0.543E-03 0.3874713661 0.0159241950 162.8390
25 -154.2432697623 0.455E-03 0.3854837128 0.0158586313 170.4930
27 -154.2435839429 0.442E-03 0.3872498330 0.0159135170 175.4969
28 -154.2435473369 0.427E-03 0.3870474824 0.0159067597 189.9105
30 -154.2435396523 0.432E-03 0.3871375409 0.0159001459 198.7044
32 -154.2434398548 0.397E-03 0.3867395688 0.0158749882 202.7920
34 -154.2434780697 0.379E-03 0.3868415449 0.0158857310 203.8719
35 -154.2434771251 0.368E-03 0.3868073763 0.0158858938 207.9826
38 -154.2434987194 0.340E-03 0.3869461894 0.0158880701 211.1909
41 -154.2434435643 0.344E-03 0.3867189690 0.0158748167 221.5485
42 -154.2434037070 0.338E-03 0.3865106560 0.0158673186 232.1969
43 -154.2434365975 0.332E-03 0.3865509010 0.0158790925 241.7909
48 -154.2433924654 0.312E-03 0.3864033969 0.0158665216 250.2430
50 -154.2432321161 0.310E-03 0.3855086166 0.0158371134 251.4725
55 -154.2431273343 0.290E-03 0.3849911171 0.0158165602 254.8489
58 -154.2430072089 0.285E-03 0.3844425887 0.0157897726 261.2520
60 -154.2429614833 0.279E-03 0.3841630901 0.0157825179 267.9179
67 -154.2431469596 0.266E-03 0.3851929610 0.0158172716 275.8429
71 -154.2431786221 0.253E-03 0.3852958099 0.0158264165 283.0749
74 -154.2431534824 0.244E-03 0.3851594158 0.0158220141 287.9869
77 -154.2430755047 0.242E-03 0.3848041018 0.0158053921 307.6411
79 -154.2430636178 0.237E-03 0.3847133968 0.0158041746 309.5460
82 -154.2430098016 0.232E-03 0.3844895695 0.0157918559 330.2059
93 -154.2430651232 0.202E-03 0.3848720955 0.0158012444 333.1549
103 -154.2430125499 0.191E-03 0.3845374763 0.0157923292 349.3190
115 -154.2430016711 0.175E-03 0.3845067773 0.0157895201 364.6449
126 -154.2431262467 0.161E-03 0.3851177543 0.0158160414 386.3653
137 -154.2431005069 0.153E-03 0.3850037590 0.0158101675 391.5709
148 -154.2431519806 0.144E-03 0.3853042009 0.0158180636 394.3590
149 -154.2431621090 0.143E-03 0.3853535771 0.0158202094 398.1751
152 -154.2431437095 0.141E-03 0.3852661048 0.0158162929 401.1083
156 -154.2431297394 0.138E-03 0.3851426346 0.0158154301 403.2892
157 -154.2431078604 0.139E-03 0.3850071943 0.0158118961 405.2049
158 -154.2431356983 0.135E-03 0.3851703735 0.0158167387 412.5135
163 -154.2431734827 0.134E-03 0.3853375853 0.0158250332 424.5200
172 -154.2431807987 0.130E-03 0.3853296888 0.0158277880 444.9098
177 -154.2431681959 0.129E-03 0.3851698715 0.0158284779 450.2560
========== ================= =========== =============== =============== =================
n_d = 769448
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.861256 GB ] [ VIRT MEM : 11.798031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1186.484802 s ] [ CPU TIME: 82492.855795 s ] <<<<< ..
* Number of generators 758389
.. >>>>> [ RES MEM : 7.861256 GB ] [ VIRT MEM : 11.798031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1186.486822 s ] [ CPU TIME: 82493.002036 s ] <<<<< ..
* Number of selectors 758389
* Number of comb teeth 100
* pt2_n_tasks_max 76
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8806167937567158
Summary at N_det = 769448
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16697257
# PT2 -0.07624725 0.00012189
# rPT2 -0.07505853 0.00011999
#
# E+PT2 -154.24321982 0.00012189
# E+rPT2 -154.24203111 0.00011999
# ============ =============================
N_det = 769448
N_states = 1
N_sop = 64914
* State 1
< S^2 > = 1.206441176403163E-010
E = -154.166972574026
Variance = 0.385479824604174
PT norm = 0.125845745040640
PT2 = -7.624724641233530E-002
rPT2 = -7.505853304969437E-002
E+PT2 = -154.243219820439 +/- 1.218888403097522E-004
E+rPT2 = -154.242031107076 +/- 1.199885632499164E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.613390114360
Vee = 148.617944108444
Vecp = 0.000000000000000E+000
T = 153.960127271152
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0814 -154.25703578
-0.0909 -154.26223214
-0.1012 -154.27792717
-0.1111 -154.28915922
-0.1294 -154.28491923
-0.1617 -154.27137006
-0.2056 -154.26038512
=========== ===================
* Number of unique beta determinants 195653
* Number of unique alpha determinants 195653
.. >>>>> [ RES MEM : 7.704121 GB ] [ VIRT MEM : 11.951763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1206.132534 s ] [ CPU TIME: 83874.367933 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1538898
* Number of threads for diagonalization 72
* Memory(Gb) 2.619005583226681
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1669726074 0.000000 0.160E-02
2 -154.1728767412 0.000001 0.185E-03
3 -154.1730550219 0.000000 0.253E-04
4 -154.1731009750 0.000000 0.318E-05
5 -154.1731102138 0.000001 0.610E-06
6 -154.1731118100 0.000000 0.274E-06
7 -154.1731132326 0.000000 0.243E-06
8 -154.1731140648 0.000000 0.592E-07
9 -154.1731142175 0.000000 0.993E-08
10 -154.1731142428 0.000000 0.163E-08
11 -154.1731142467 0.000000 0.271E-09
12 -154.1731142474 0.000000 0.483E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.313137 GB ] [ VIRT MEM : 12.679531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1435.807454 s ] [ CPU TIME: 99390.784405 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.731071 GB ] [ VIRT MEM : 10.959305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1435.985754 s ] [ CPU TIME: 99398.090276 s ] <<<<< ..
* Energy of state 1 -154.1731142473779
* S^2 of state 1 0.8120238600311262E-10
* Saved determinants 1538898
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.741711 GB ] [ VIRT MEM : 10.983231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1452.951573 s ] [ CPU TIME: 99651.153769 s ] <<<<< ..
* Number of generators 1512277
.. >>>>> [ RES MEM : 6.741711 GB ] [ VIRT MEM : 10.983231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1452.955196 s ] [ CPU TIME: 99651.414451 s ] <<<<< ..
* Number of selectors 1512277
* Number of comb teeth 100
* pt2_n_tasks_max 152
* PT2 Energy denominator -154.1731142473779
.. >>>>> [ RES MEM : 6.890297 GB ] [ VIRT MEM : 11.131992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1453.820449 s ] [ CPU TIME: 99712.313300 s ] <<<<< ..
* Number of generators 1512277
.. >>>>> [ RES MEM : 6.890297 GB ] [ VIRT MEM : 11.131992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1453.824018 s ] [ CPU TIME: 99712.570244 s ] <<<<< ..
* Number of selectors 1512277
* Number of comb teeth 100
* pt2_n_tasks_max 152
* Number of tasks 1676754
* Number of fragmented tasks 9047
* Number of threads for PT2 72
* Memory (Gb) 16.68058001171797
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2458454902 0.104E-02 0.3775833097 0.0146580199 141.2251
4 -154.2448204763 0.153E-02 0.3719721633 0.0144666114 195.9650
5 -154.2453879726 0.132E-02 0.3743631178 0.0145970582 215.0762
6 -154.2453309706 0.106E-02 0.3739857947 0.0145866605 216.7629
7 -154.2445608396 0.125E-02 0.3692736531 0.0144643470 257.0766
9 -154.2449208568 0.978E-03 0.3706779419 0.0145514107 262.6042
14 -154.2449880479 0.658E-03 0.3710473464 0.0145660461 272.6564
15 -154.2449922931 0.618E-03 0.3709327483 0.0145715176 293.8152
18 -154.2450704467 0.555E-03 0.3712997200 0.0145897795 297.0230
20 -154.2449923584 0.505E-03 0.3708658947 0.0145770617 317.5970
24 -154.2448155896 0.461E-03 0.3695506299 0.0145551822 361.2280
27 -154.2447578977 0.426E-03 0.3693129585 0.0145424050 368.4999
29 -154.2447221805 0.411E-03 0.3690466206 0.0145374549 421.0867
32 -154.2444703661 0.400E-03 0.3677365066 0.0144891262 424.7951
42 -154.2443164916 0.365E-03 0.3672053856 0.0144484871 449.8532
43 -154.2442496908 0.363E-03 0.3668508185 0.0144363706 466.7490
47 -154.2441781746 0.347E-03 0.3667146425 0.0144135460 485.5430
50 -154.2442516833 0.345E-03 0.3671026413 0.0144274115 509.8850
54 -154.2442108649 0.322E-03 0.3667508728 0.0144256636 529.1369
63 -154.2441449687 0.299E-03 0.3665517728 0.0144054010 540.2599
68 -154.2439719115 0.286E-03 0.3656037153 0.0143733339 545.1104
74 -154.2440099371 0.267E-03 0.3657089446 0.0143852590 550.4434
80 -154.2440784617 0.264E-03 0.3659506989 0.0144023809 560.9860
81 -154.2441228226 0.258E-03 0.3661219430 0.0144137449 567.5860
82 -154.2441188129 0.254E-03 0.3661851228 0.0144101104 593.5520
85 -154.2441333929 0.246E-03 0.3663271996 0.0144102149 599.9479
91 -154.2441603024 0.229E-03 0.3665726718 0.0144121896 610.0955
100 -154.2440363232 0.214E-03 0.3658108720 0.0143924198 614.8467
104 -154.2440557195 0.202E-03 0.3658918075 0.0143970992 616.7712
105 -154.2440536348 0.200E-03 0.3658750140 0.0143968901 621.9567
107 -154.2440180720 0.198E-03 0.3656374777 0.0143916196 628.9760
109 -154.2439993183 0.195E-03 0.3655224402 0.0143887200 634.1757
114 -154.2439817871 0.188E-03 0.3654902910 0.0143840771 639.2351
115 -154.2439616385 0.188E-03 0.3654009409 0.0143797249 646.1124
116 -154.2439392589 0.187E-03 0.3652772656 0.0143752863 659.7100
124 -154.2438979935 0.172E-03 0.3651284036 0.0143654899 661.1130
125 -154.2439064501 0.171E-03 0.3651685101 0.0143671649 674.6690
128 -154.2438942103 0.167E-03 0.3650857798 0.0143647899 676.9820
129 -154.2438967479 0.165E-03 0.3651014481 0.0143653278 681.5350
131 -154.2438714854 0.164E-03 0.3649806140 0.0143601079 693.6060
139 -154.2438563529 0.156E-03 0.3649710042 0.0143543519 708.6269
144 -154.2438518613 0.156E-03 0.3649816277 0.0143525902 715.4019
149 -154.2438264200 0.150E-03 0.3648487106 0.0143477921 724.2359
152 -154.2437928805 0.150E-03 0.3647044770 0.0143402507 741.6913
156 -154.2437659137 0.149E-03 0.3646108106 0.0143338132 748.6529
157 -154.2437748186 0.148E-03 0.3646430300 0.0143361156 756.2514
160 -154.2437655635 0.146E-03 0.3645930570 0.0143343876 758.6249
163 -154.2437492457 0.145E-03 0.3644777427 0.0143324934 760.2314
169 -154.2437649764 0.140E-03 0.3645486859 0.0143362164 764.4168
170 -154.2437810683 0.140E-03 0.3646260174 0.0143394934 773.0433
172 -154.2437770057 0.139E-03 0.3645932340 0.0143392730 819.2366
192 -154.2438569736 0.132E-03 0.3650092354 0.0143545790 820.4388
195 -154.2438629932 0.130E-03 0.3650519337 0.0143553442 822.9863
201 -154.2438773569 0.127E-03 0.3651202872 0.0143581688 849.5319
========== ================= =========== =============== =============== =================
n_d = 1538898
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.998234 GB ] [ VIRT MEM : 12.830204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2309.203910 s ] [ CPU TIME: 160455.625311 s ] <<<<< ..
* Number of generators 1512277
.. >>>>> [ RES MEM : 8.998234 GB ] [ VIRT MEM : 12.830204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2309.207605 s ] [ CPU TIME: 160455.887478 s ] <<<<< ..
* Number of selectors 1512277
* Number of comb teeth 100
* pt2_n_tasks_max 152
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8891984713608471
Summary at N_det = 1538898
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.17311425
# PT2 -0.07075755 0.00012445
# rPT2 -0.06975605 0.00012269
#
# E+PT2 -154.24387180 0.00012445
# E+rPT2 -154.24287030 0.00012269
# ============ =============================
N_det = 1538898
N_states = 1
N_sop = 99623
* State 1
< S^2 > = 8.120238600311262E-011
E = -154.173114247378
Variance = 0.365083660551621
PT norm = 0.119821540681438
PT2 = -7.075755140551711E-002
rPT2 = -6.975604973585343E-002
E+PT2 = -154.243871798783 +/- 1.244540523934556E-004
E+rPT2 = -154.242870297114 +/- 1.226925309898371E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.617964148446
Vee = 148.604836544756
Vecp = 0.000000000000000E+000
T = 153.971667195575
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0751 -154.25391014
-0.0814 -154.25557971
-0.0909 -154.25981021
-0.1012 -154.27225341
-0.1111 -154.28246940
-0.1294 -154.28123656
-0.1617 -154.27115009
=========== ===================
* Number of unique beta determinants 357188
* Number of unique alpha determinants 357188
.. >>>>> [ RES MEM : 7.870457 GB ] [ VIRT MEM : 12.077736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2365.714363 s ] [ CPU TIME: 164408.807128 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3077829
* Number of threads for diagonalization 72
* Memory(Gb) 5.137140486389399
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1731142500 0.000000 0.102E-02
2 -154.1771670563 0.000000 0.733E-04
3 -154.1772537931 0.000000 0.110E-04
4 -154.1772703629 0.000000 0.836E-06
5 -154.1772726692 0.000000 0.180E-06
6 -154.1772730738 0.000000 0.348E-07
7 -154.1772731915 0.000000 0.178E-07
8 -154.1772732793 0.000000 0.133E-07
9 -154.1772733187 0.000000 0.348E-08
10 -154.1772733269 0.000000 0.668E-09
11 -154.1772733286 0.000000 0.130E-09
12 -154.1772733290 0.000000 0.263E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.976742 GB ] [ VIRT MEM : 15.452576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3034.849260 s ] [ CPU TIME: 209870.664821 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.812313 GB ] [ VIRT MEM : 12.012623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3035.228006 s ] [ CPU TIME: 209877.707911 s ] <<<<< ..
* Energy of state 1 -154.1772733289616
* S^2 of state 1 0.3024493579897283E-10
* Saved determinants 3077829
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.601536 GB ] [ VIRT MEM : 11.807220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3068.702409 s ] [ CPU TIME: 210324.316691 s ] <<<<< ..
* Number of generators 3016797
.. >>>>> [ RES MEM : 7.601536 GB ] [ VIRT MEM : 11.807220 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3068.709553 s ] [ CPU TIME: 210324.823198 s ] <<<<< ..
* Number of selectors 3016797
* Number of comb teeth 100
* pt2_n_tasks_max 302
* PT2 Energy denominator -154.1772733289616
.. >>>>> [ RES MEM : 7.974087 GB ] [ VIRT MEM : 12.182724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3070.869909 s ] [ CPU TIME: 210452.706997 s ] <<<<< ..
* Number of generators 3016797
.. >>>>> [ RES MEM : 7.974087 GB ] [ VIRT MEM : 12.182724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3070.876960 s ] [ CPU TIME: 210453.206928 s ] <<<<< ..
* Number of selectors 3016797
* Number of comb teeth 100
* pt2_n_tasks_max 302
* Number of tasks 3297751
* Number of fragmented tasks 9259
* Number of threads for PT2 72
* Memory (Gb) 27.65958093922585
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2435865621 0.151E-02 0.3455956462 0.0132953086 250.1283
4 -154.2426593420 0.153E-02 0.3410224446 0.0131074458 317.5497
5 -154.2426816158 0.120E-02 0.3409732168 0.0131238111 333.0240
6 -154.2427580071 0.965E-03 0.3417306964 0.0131256039 364.7842
7 -154.2429616698 0.754E-03 0.3433691032 0.0131445850 414.7677
8 -154.2434464342 0.759E-03 0.3460660550 0.0132344043 495.8916
9 -154.2438363676 0.772E-03 0.3481160666 0.0133111135 515.5106
12 -154.2440266156 0.610E-03 0.3489042729 0.0133523909 526.8793
14 -154.2438763608 0.534E-03 0.3480338468 0.0133306584 560.6837
15 -154.2438131681 0.486E-03 0.3477679830 0.0133147839 578.0838
18 -154.2439795424 0.434E-03 0.3486617717 0.0133459595 596.8016
19 -154.2438012495 0.429E-03 0.3474404141 0.0133235754 625.1888
20 -154.2438707547 0.413E-03 0.3474589052 0.0133514437 692.3253
22 -154.2437524438 0.384E-03 0.3471178570 0.0133188032 729.0597
27 -154.2438635757 0.384E-03 0.3478415664 0.0133359676 752.0506
28 -154.2438384081 0.371E-03 0.3477162569 0.0133303573 791.0602
29 -154.2438531277 0.358E-03 0.3479244734 0.0133284146 814.8846
32 -154.2440734168 0.359E-03 0.3491538093 0.0133687196 838.4056
34 -154.2440973628 0.330E-03 0.3492914839 0.0133731190 871.4045
37 -154.2443664338 0.348E-03 0.3503966779 0.0134355228 880.8076
40 -154.2443373708 0.342E-03 0.3501247063 0.0134338507 882.9566
41 -154.2442552007 0.344E-03 0.3498038338 0.0134139957 888.8476
42 -154.2442723607 0.336E-03 0.3499201198 0.0134160012 938.3192
43 -154.2444002164 0.352E-03 0.3505585098 0.0134413548 952.7742
45 -154.2444191091 0.330E-03 0.3507441883 0.0134419386 966.0156
46 -154.2444595205 0.325E-03 0.3509974979 0.0134485800 968.9922
47 -154.2444537641 0.318E-03 0.3508373092 0.0134520193 1034.3006
58 -154.2443793179 0.279E-03 0.3506094345 0.0134331425 1071.3166
63 -154.2444288740 0.281E-03 0.3507927641 0.0134469702 1119.3198
71 -154.2443551101 0.266E-03 0.3502824749 0.0134366215 1133.8486
75 -154.2444072187 0.253E-03 0.3504172063 0.0134513816 1139.9766
78 -154.2444215978 0.244E-03 0.3504809930 0.0134541917 1208.8606
81 -154.2445044305 0.234E-03 0.3509561867 0.0134697280 1262.6677
101 -154.2443857359 0.204E-03 0.3501984772 0.0134522909 1271.2123
109 -154.2443314899 0.194E-03 0.3499252406 0.0134413096 1282.9980
111 -154.2443316410 0.190E-03 0.3499463108 0.0134407812 1287.4697
113 -154.2442685602 0.190E-03 0.3495911275 0.0134299958 1301.6286
115 -154.2442289407 0.189E-03 0.3494047439 0.0134213083 1306.6777
120 -154.2441921420 0.185E-03 0.3491828850 0.0134145470 1321.7819
122 -154.2442089439 0.184E-03 0.3492904953 0.0134170441 1327.2864
123 -154.2442451276 0.186E-03 0.3494757883 0.0134240399 1346.9267
124 -154.2442194392 0.186E-03 0.3493311934 0.0134191050 1360.6177
129 -154.2442781102 0.181E-03 0.3495945406 0.0134319783 1367.1999
131 -154.2442516210 0.179E-03 0.3494476829 0.0134269628 1378.9348
134 -154.2442139594 0.176E-03 0.3492742601 0.0134182854 1380.9818
136 -154.2442273644 0.175E-03 0.3493061909 0.0134220787 1392.7866
137 -154.2442148945 0.174E-03 0.3492194576 0.0134204322 1395.7525
139 -154.2442021923 0.172E-03 0.3491925504 0.0134166547 1430.1007
146 -154.2442412432 0.167E-03 0.3493519087 0.0134257647 1434.3496
151 -154.2442248206 0.161E-03 0.3492196135 0.0134247713 1469.8936
155 -154.2442469587 0.157E-03 0.3493862926 0.0134276745 1480.2877
159 -154.2442543016 0.155E-03 0.3494705646 0.0134278844 1482.4968
160 -154.2442581243 0.154E-03 0.3495006180 0.0134281948 1484.6607
161 -154.2442677113 0.153E-03 0.3495618111 0.0134298106 1496.0510
163 -154.2442737385 0.152E-03 0.3496279680 0.0134298903 1527.9549
171 -154.2443045345 0.146E-03 0.3497371014 0.0134375342 1539.3916
176 -154.2442905838 0.144E-03 0.3496616963 0.0134347631 1552.0777
177 -154.2442993123 0.143E-03 0.3496963630 0.0134368116 1559.1100
182 -154.2443162746 0.141E-03 0.3497831538 0.0134404267 1584.9688
190 -154.2443286798 0.141E-03 0.3498673405 0.0134421162 1591.6466
195 -154.2442811372 0.139E-03 0.3495887265 0.0134336073 1610.7536
197 -154.2443152742 0.140E-03 0.3497871765 0.0134396927 1619.9467
201 -154.2442811469 0.137E-03 0.3496140075 0.0134331505 1625.2937
202 -154.2443043056 0.138E-03 0.3497170495 0.0134382608 1637.1327
205 -154.2442953124 0.137E-03 0.3496984792 0.0134357548 1650.6196
216 -154.2443105722 0.130E-03 0.3498322868 0.0134370934 1658.2447
217 -154.2442998773 0.130E-03 0.3497575305 0.0134356489 1668.8813
222 -154.2442824681 0.127E-03 0.3496577938 0.0134325025 1672.7077
223 -154.2442841500 0.126E-03 0.3496716440 0.0134326240 1677.9518
226 -154.2442881381 0.125E-03 0.3496921736 0.0134334437 1683.5369
227 -154.2442741518 0.125E-03 0.3496234052 0.0134306160 1684.6941
228 -154.2442834659 0.125E-03 0.3496780473 0.0134322230 1703.4312
235 -154.2442907942 0.123E-03 0.3496967224 0.0134339909 1708.1666
237 -154.2443002491 0.122E-03 0.3497676782 0.0134352518 1711.4331
241 -154.2442476242 0.120E-03 0.3494774671 0.0134253371 1723.4850
========== ================= =========== =============== =============== =================
n_d = 3077829
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.291557 GB ] [ VIRT MEM : 13.660686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4806.138942 s ] [ CPU TIME: 333424.636910 s ] <<<<< ..
* Number of generators 3016797
.. >>>>> [ RES MEM : 10.291557 GB ] [ VIRT MEM : 13.660686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4806.145997 s ] [ CPU TIME: 333425.137023 s ] <<<<< ..
* Number of selectors 3016797
* Number of comb teeth 100
* pt2_n_tasks_max 302
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8951005944922278
Summary at N_det = 3077829
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.17727333
# PT2 -0.06697972 0.00011744
# rPT2 -0.06609228 0.00011588
#
# E+PT2 -154.24425305 0.00011744
# E+rPT2 -154.24336560 0.00011588
# ============ =============================
N_det = 3077829
N_states = 1
N_sop = 153528
* State 1
< S^2 > = 3.024493579897283E-011
E = -154.177273328962
Variance = 0.349472320511797
PT norm = 0.115876403065800
PT2 = -6.697971855388953E-002
rPT2 = -6.609227505332942E-002
E+PT2 = -154.244253047516 +/- 1.174399314571874E-004
E+rPT2 = -154.243365604015 +/- 1.158839185904858E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.621165817620
Vee = 148.596010930703
Vecp = 0.000000000000000E+000
T = 153.979535397218
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0698 -154.25230064
-0.0751 -154.25326637
-0.0814 -154.25470754
-0.0909 -154.25829528
-0.1012 -154.26873959
-0.1111 -154.27802780
-0.1294 -154.27829827
=========== ===================
* Number of unique beta determinants 613868
* Number of unique alpha determinants 613868
.. >>>>> [ RES MEM : 9.729446 GB ] [ VIRT MEM : 14.240524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4984.750739 s ] [ CPU TIME: 345812.465096 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6155682
* Number of threads for diagonalization 72
* Memory(Gb) 9.977271992713213
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1772733319 0.000000 0.992E-03
2 -154.1813430646 0.000000 0.730E-04
3 -154.1814273651 0.000000 0.998E-05
4 -154.1814416246 0.000000 0.710E-06
5 -154.1814432632 0.000000 0.172E-06
6 -154.1814436426 0.000000 0.459E-07
7 -154.1814438534 0.000000 0.349E-07
8 -154.1814440457 0.000000 0.231E-07
9 -154.1814441167 0.000000 0.592E-08
10 -154.1814441314 0.000000 0.121E-08
11 -154.1814441343 0.000000 0.197E-09
12 -154.1814441348 0.000000 0.388E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.738621 GB ] [ VIRT MEM : 20.783222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7121.304835 s ] [ CPU TIME: 491803.824795 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.226059 GB ] [ VIRT MEM : 13.719730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7122.020346 s ] [ CPU TIME: 491811.179382 s ] <<<<< ..
* Energy of state 1 -154.1814441347814
* S^2 of state 1 0.1027120642372495E-10
* Saved determinants 6155682
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.274834 GB ] [ VIRT MEM : 13.802048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7190.029366 s ] [ CPU TIME: 492678.548774 s ] <<<<< ..
* Number of generators 6031510
.. >>>>> [ RES MEM : 9.274834 GB ] [ VIRT MEM : 13.802048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7190.042725 s ] [ CPU TIME: 492679.495401 s ] <<<<< ..
* Number of selectors 6031510
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1814441347814
.. >>>>> [ RES MEM : 10.294613 GB ] [ VIRT MEM : 14.826950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7194.252149 s ] [ CPU TIME: 492891.783889 s ] <<<<< ..
* Number of generators 6031510
.. >>>>> [ RES MEM : 10.294613 GB ] [ VIRT MEM : 14.826950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7194.264843 s ] [ CPU TIME: 492891.796498 s ] <<<<< ..
* Number of selectors 6031510
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6371895
* Number of fragmented tasks 9400
* Number of threads for PT2 72
* Memory (Gb) 27.97356154657900
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2459870280 0.191E-02 0.3398537904 0.0128109966 484.7874
4 -154.2461549759 0.131E-02 0.3395950094 0.0128804449 545.6624
5 -154.2465161177 0.103E-02 0.3419290277 0.0129379293 654.1583
6 -154.2466504835 0.828E-03 0.3429570575 0.0129516974 690.0045
7 -154.2459808646 0.104E-02 0.3390603914 0.0128341804 785.3844
8 -154.2460388669 0.876E-03 0.3395931086 0.0128389099 844.5243
9 -154.2463596534 0.806E-03 0.3417721385 0.0128869449 853.1526
10 -154.2462615375 0.729E-03 0.3413310017 0.0128664936 871.8613
11 -154.2457725361 0.788E-03 0.3385779179 0.0127756291 913.4495
12 -154.2459063409 0.716E-03 0.3394400613 0.0127934265 978.1183
13 -154.2460794857 0.668E-03 0.3403868407 0.0128284056 1004.4662
14 -154.2458111777 0.675E-03 0.3389164172 0.0127763100 1024.7063
15 -154.2456227652 0.617E-03 0.3382622167 0.0127261213 1061.5822
18 -154.2456682367 0.592E-03 0.3388154420 0.0127258183 1154.7764
20 -154.2455233296 0.559E-03 0.3379142291 0.0127024943 1222.2436
22 -154.2457112748 0.527E-03 0.3389884245 0.0127362004 1282.9044
27 -154.2456183915 0.456E-03 0.3385953226 0.0127165492 1344.3824
28 -154.2457416136 0.456E-03 0.3393369467 0.0127368858 1410.1572
29 -154.2456255732 0.456E-03 0.3388782882 0.0127096637 1430.5319
30 -154.2455716381 0.431E-03 0.3386325005 0.0126970353 1470.4761
32 -154.2455863149 0.405E-03 0.3387455275 0.0127001520 1510.3533
33 -154.2455804439 0.393E-03 0.3387615874 0.0126978120 1523.8854
34 -154.2454141938 0.411E-03 0.3379016166 0.0126649726 1629.5644
38 -154.2456506562 0.394E-03 0.3390354717 0.0127151845 1639.4508
39 -154.2455657955 0.394E-03 0.3386597115 0.0126962869 1648.9544
40 -154.2456756438 0.399E-03 0.3392705739 0.0127165352 1722.0874
42 -154.2456403498 0.389E-03 0.3390511153 0.0127104431 1781.4460
43 -154.2457422276 0.387E-03 0.3395870905 0.0127287082 1819.4067
47 -154.2456904414 0.373E-03 0.3394288119 0.0127154399 1891.5856
50 -154.2454904829 0.359E-03 0.3382540519 0.0126810082 1905.0593
55 -154.2455005622 0.321E-03 0.3383977121 0.0126807066 1921.5243
58 -154.2454823751 0.313E-03 0.3382641572 0.0126788831 1953.1463
61 -154.2455568515 0.312E-03 0.3386720417 0.0126917849 1970.1045
63 -154.2455205846 0.308E-03 0.3385472078 0.0126822547 2037.3773
67 -154.2456294650 0.296E-03 0.3391256034 0.0127027033 2055.8683
68 -154.2456156691 0.292E-03 0.3390323869 0.0127011280 2065.6214
69 -154.2455926999 0.289E-03 0.3389650080 0.0126951489 2070.9634
71 -154.2455601490 0.293E-03 0.3387459664 0.0126899271 2078.9955
74 -154.2454908502 0.285E-03 0.3382646858 0.0126796625 2107.7965
76 -154.2453901772 0.273E-03 0.3376616139 0.0126626778 2148.1695
81 -154.2453932776 0.261E-03 0.3377784386 0.0126603346 2157.3740
83 -154.2453819185 0.255E-03 0.3376946382 0.0126592506 2180.2025
84 -154.2453646195 0.252E-03 0.3375824414 0.0126565904 2213.0323
86 -154.2453277282 0.248E-03 0.3373318570 0.0126517466 2228.7674
89 -154.2454003207 0.241E-03 0.3376377744 0.0126682332 2240.1555
92 -154.2453402467 0.234E-03 0.3374658146 0.0126511631 2243.3484
95 -154.2453483453 0.232E-03 0.3375670305 0.0126512811 2263.8237
97 -154.2453564829 0.229E-03 0.3376355977 0.0126512682 2287.1933
98 -154.2453464623 0.227E-03 0.3375676667 0.0126497331 2305.6734
100 -154.2453060316 0.224E-03 0.3373241231 0.0126427186 2308.6548
103 -154.2452849406 0.223E-03 0.3372078814 0.0126386907 2337.9872
107 -154.2452212587 0.220E-03 0.3367878459 0.0126288360 2360.4524
109 -154.2452215790 0.220E-03 0.3368014851 0.0126283977 2381.6894
111 -154.2452369038 0.218E-03 0.3367972803 0.0126341130 2405.6231
118 -154.2452246617 0.209E-03 0.3367622093 0.0126305101 2444.1081
122 -154.2451823394 0.208E-03 0.3366027285 0.0126197690 2475.0844
125 -154.2451410936 0.208E-03 0.3363711212 0.0126119817 2520.8626
126 -154.2451339652 0.206E-03 0.3363068468 0.0126113112 2526.1017
127 -154.2451590433 0.205E-03 0.3364447658 0.0126159860 2529.5883
132 -154.2451734783 0.199E-03 0.3365278922 0.0126183403 2533.6755
135 -154.2451377763 0.190E-03 0.3363240688 0.0126120820 2543.1713
136 -154.2451550895 0.189E-03 0.3363898495 0.0126160988 2571.3837
137 -154.2451794061 0.189E-03 0.3365585812 0.0126198766 2593.7044
138 -154.2451767852 0.188E-03 0.3365503530 0.0126192237 2601.3153
141 -154.2452545013 0.192E-03 0.3369408291 0.0126347232 2606.0261
142 -154.2452402191 0.191E-03 0.3368450250 0.0126324900 2607.4586
145 -154.2452592213 0.188E-03 0.3369815261 0.0126350017 2615.7573
146 -154.2452467482 0.187E-03 0.3369229212 0.0126324411 2617.8144
147 -154.2452505281 0.186E-03 0.3369540559 0.0126328956 2645.2024
150 -154.2452569971 0.181E-03 0.3370121091 0.0126331895 2648.9794
151 -154.2452453845 0.180E-03 0.3369461291 0.0126310846 2676.9338
154 -154.2452235977 0.183E-03 0.3368072576 0.0126275477 2698.5867
155 -154.2452246853 0.181E-03 0.3368149548 0.0126278057 2699.8190
157 -154.2452535289 0.183E-03 0.3369823004 0.0126327927 2728.7767
159 -154.2452208088 0.182E-03 0.3368059557 0.0126265442 2730.6057
160 -154.2452134851 0.181E-03 0.3367650163 0.0126252770 2738.7300
163 -154.2452140950 0.180E-03 0.3367688539 0.0126256494 2780.6143
168 -154.2452673360 0.176E-03 0.3370089288 0.0126369359 2799.0087
171 -154.2452809407 0.174E-03 0.3370649090 0.0126397374 2831.0801
172 -154.2452811542 0.173E-03 0.3370684220 0.0126397846 2836.1144
174 -154.2452548819 0.172E-03 0.3369372483 0.0126346069 2845.5466
175 -154.2452224945 0.168E-03 0.3367044359 0.0126307038 2875.5613
185 -154.2451193861 0.162E-03 0.3362184317 0.0126091411 2878.7514
186 -154.2451056814 0.161E-03 0.3361414274 0.0126065156 2905.2950
188 -154.2451165877 0.160E-03 0.3361932741 0.0126088582 2943.8444
195 -154.2451368946 0.157E-03 0.3362537537 0.0126147599 2970.4223
198 -154.2451233670 0.155E-03 0.3361665392 0.0126123862 2980.6934
207 -154.2450855170 0.150E-03 0.3359959744 0.0126041999 2999.6324
213 -154.2450622290 0.146E-03 0.3358876327 0.0125992570 3003.8124
214 -154.2450667108 0.146E-03 0.3359040262 0.0126002894 3025.3464
217 -154.2450590439 0.145E-03 0.3358990872 0.0125977072 3057.3835
218 -154.2450678396 0.144E-03 0.3359617841 0.0125988702 3096.4004
226 -154.2451041220 0.142E-03 0.3361803053 0.0126052520 3107.6714
229 -154.2451003596 0.141E-03 0.3361736934 0.0126040074 3114.2655
230 -154.2450905014 0.140E-03 0.3361319236 0.0126017804 3142.8097
237 -154.2450606588 0.137E-03 0.3359700930 0.0125961492 3175.1093
242 -154.2450726972 0.132E-03 0.3360523256 0.0125980573 3181.1756
248 -154.2450482463 0.131E-03 0.3359221415 0.0125933304 3193.7749
252 -154.2450537895 0.127E-03 0.3359139873 0.0125954702 3200.0614
253 -154.2450481270 0.127E-03 0.3358849226 0.0125943780 3204.9378
254 -154.2450514690 0.126E-03 0.3358966418 0.0125952322 3224.4309
263 -154.2450782851 0.122E-03 0.3360123747 0.0126012473 3242.2054
264 -154.2451009853 0.124E-03 0.3361331705 0.0126056776 3248.3469
266 -154.2450918528 0.123E-03 0.3360780637 0.0126041480 3250.0473
267 -154.2450900700 0.123E-03 0.3360679732 0.0126037728 3272.8017
271 -154.2451139587 0.122E-03 0.3362162155 0.0126076307 3280.2221
275 -154.2451130551 0.121E-03 0.3362496481 0.0126063678 3283.3866
========== ================= =========== =============== =============== =================
n_d = 6155682
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.530602 GB ] [ VIRT MEM : 15.717651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10501.336974 s ] [ CPU TIME: 727000.288568 s ] <<<<< ..
* Number of generators 6031510
.. >>>>> [ RES MEM : 12.530602 GB ] [ VIRT MEM : 15.717651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10501.349704 s ] [ CPU TIME: 727000.301211 s ] <<<<< ..
* Number of selectors 6031510
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9003559188130942
Summary at N_det = 6155682
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.18144413
# PT2 -0.06366892 0.00012140
# rPT2 -0.06287628 0.00011989
#
# E+PT2 -154.24511306 0.00012140
# E+rPT2 -154.24432041 0.00011989
# ============ =============================
N_det = 6155682
N_states = 1
N_sop = 250771
* State 1
< S^2 > = 1.027120642372495E-011
E = -154.181444134781
Variance = 0.336249648064621
PT norm = 0.112278082395186
PT2 = -6.366892031395063E-002
rPT2 = -6.287627881813278E-002
E+PT2 = -154.245113055095 +/- 1.214027910606268E-004
E+rPT2 = -154.244320413599 +/- 1.198913960278816E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.624135139677
Vee = 148.586396120600
Vecp = 0.000000000000000E+000
T = 153.987948723558
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0661 -154.26298800
-0.0698 -154.25736561
-0.0751 -154.25549284
-0.0814 -154.25564334
-0.0909 -154.25813098
-0.1012 -154.26686051
-0.1111 -154.27521235
=========== ===================
* Number of unique beta determinants 1006297
* Number of unique alpha determinants 1006297
.. >>>>> [ RES MEM : 12.915867 GB ] [ VIRT MEM : 17.982025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11143.698696 s ] [ CPU TIME: 771761.369797 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 12311379
* Number of threads for diagonalization 72
* Memory(Gb) 19.30027412623167
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1814441374 0.000000 0.118E-02
2 -154.1864476980 0.000000 0.104E-03
3 -154.1865606715 0.000000 0.123E-04
4 -154.1865786418 0.000000 0.108E-05
5 -154.1865809645 0.000000 0.336E-06
6 -154.1865817252 0.000000 0.113E-06
7 -154.1865824359 0.000000 0.114E-06
8 -154.1865829109 0.000000 0.331E-07
9 -154.1865830042 0.000000 0.560E-08
10 -154.1865830191 0.000000 0.106E-08
11 -154.1865830221 0.000000 0.223E-09
12 -154.1865830227 0.000000 0.456E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.818863 GB ] [ VIRT MEM : 31.987644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18889.292087 s ] [ CPU TIME: 1304773.586502 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.793636 GB ] [ VIRT MEM : 17.860676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18890.736060 s ] [ CPU TIME: 1304780.781679 s ] <<<<< ..
* Energy of state 1 -154.1865830226512
* S^2 of state 1 0.1666930490667177E-10
* Saved determinants 12311379
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.770672 GB ] [ VIRT MEM : 15.908966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19028.010277 s ] [ CPU TIME: 1306425.746253 s ] <<<<< ..
* Number of generators 12072118
.. >>>>> [ RES MEM : 11.770672 GB ] [ VIRT MEM : 15.908966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19028.036997 s ] [ CPU TIME: 1306425.772855 s ] <<<<< ..
* Number of selectors 12072118
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1865830226512
.. >>>>> [ RES MEM : 13.860008 GB ] [ VIRT MEM : 18.004681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19036.711095 s ] [ CPU TIME: 1306784.243964 s ] <<<<< ..
* Number of generators 12072118
.. >>>>> [ RES MEM : 13.860008 GB ] [ VIRT MEM : 18.004681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19036.737156 s ] [ CPU TIME: 1306784.269909 s ] <<<<< ..
* Number of selectors 12072118
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 12414884
* Number of fragmented tasks 9512
* Number of threads for PT2 72
* Memory (Gb) 28.59579365648329
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2456964008 0.155E-02 0.3180407398 0.0115057403 739.4523
4 -154.2458221428 0.988E-03 0.3194032394 0.0115033818 820.2983
5 -154.2467831827 0.129E-02 0.3235016407 0.0117161264 980.8481
6 -154.2466648233 0.101E-02 0.3223476258 0.0117067817 1079.8733
7 -154.2463901728 0.952E-03 0.3206256424 0.0116619287 1177.8393
8 -154.2459016896 0.968E-03 0.3175417535 0.0115879410 1290.6312
9 -154.2457806563 0.864E-03 0.3163118903 0.0115782095 1429.4034
12 -154.2462723631 0.839E-03 0.3191548249 0.0116634506 1500.8654
13 -154.2459251810 0.848E-03 0.3172087977 0.0116049357 1566.0512
14 -154.2457954961 0.795E-03 0.3161957705 0.0115916773 1631.2933
15 -154.2458108254 0.739E-03 0.3157823307 0.0116108675 1664.3922
16 -154.2460348744 0.723E-03 0.3169509880 0.0116520629 1668.5394
18 -154.2464478905 0.708E-03 0.3192353703 0.0117289937 1770.1211
19 -154.2461314374 0.742E-03 0.3174574057 0.0116701950 1868.9001
20 -154.2459754814 0.721E-03 0.3167059565 0.0116380569 1984.0786
22 -154.2459736220 0.667E-03 0.3167888532 0.0116382280 2010.8525
23 -154.2459214193 0.639E-03 0.3164848793 0.0116280603 2021.7342
24 -154.2458901309 0.613E-03 0.3164788313 0.0116177226 2061.6927
25 -154.2458380707 0.590E-03 0.3161771693 0.0116093612 2080.8394
26 -154.2458065857 0.567E-03 0.3160773764 0.0116025915 2125.5338
27 -154.2457173615 0.553E-03 0.3155020873 0.0115884773 2192.5761
28 -154.2455591365 0.556E-03 0.3146345665 0.0115593212 2286.9978
29 -154.2456504889 0.544E-03 0.3151011106 0.0115771204 2352.7147
31 -154.2458267123 0.572E-03 0.3162341746 0.0116040330 2400.5549
32 -154.2457872770 0.555E-03 0.3161020057 0.0115949825 2517.6726
34 -154.2456000507 0.544E-03 0.3151900451 0.0115552290 2604.6046
35 -154.2454950756 0.539E-03 0.3145271762 0.0115394724 2620.8042
36 -154.2454962673 0.524E-03 0.3146201655 0.0115364162 2644.6417
37 -154.2454945394 0.509E-03 0.3146515755 0.0115339449 2654.6562
38 -154.2454827018 0.496E-03 0.3145356104 0.0115333214 2665.9402
39 -154.2454083251 0.482E-03 0.3141040656 0.0115197430 2702.3310
40 -154.2453559971 0.473E-03 0.3138386101 0.0115094724 2776.2152
41 -154.2453292793 0.462E-03 0.3136531388 0.0115060597 2807.5822
42 -154.2454193380 0.459E-03 0.3141324513 0.0115231200 2885.0452
43 -154.2454192239 0.449E-03 0.3141199531 0.0115233603 2951.7903
44 -154.2453846601 0.444E-03 0.3140197271 0.0115137840 2962.3374
47 -154.2451772073 0.414E-03 0.3128805355 0.0114762487 3021.0231
48 -154.2452209381 0.408E-03 0.3132137212 0.0114808658 3031.6602
50 -154.2454395636 0.448E-03 0.3144100926 0.0115206410 3135.6033
51 -154.2453994954 0.441E-03 0.3142168790 0.0115128359 3140.0913
52 -154.2453636361 0.434E-03 0.3140483769 0.0115053543 3156.9232
53 -154.2453493677 0.426E-03 0.3139713300 0.0115031854 3197.5272
58 -154.2453247501 0.384E-03 0.3139291450 0.0114953248 3242.6272
60 -154.2452373912 0.376E-03 0.3134010084 0.0114805356 3309.7312
61 -154.2452344033 0.370E-03 0.3134093343 0.0114787911 3329.6202
63 -154.2452540079 0.360E-03 0.3134590765 0.0114844500 3375.7884
68 -154.2452041052 0.340E-03 0.3132694787 0.0114720456 3379.7332
69 -154.2452419620 0.337E-03 0.3134321446 0.0114808091 3420.7990
71 -154.2452190051 0.329E-03 0.3132046233 0.0114811189 3459.2870
73 -154.2452034453 0.322E-03 0.3131701909 0.0114762795 3481.0116
74 -154.2452094511 0.317E-03 0.3132392453 0.0114763811 3540.1854
77 -154.2451757593 0.299E-03 0.3131395416 0.0114675614 3635.2803
80 -154.2452558609 0.295E-03 0.3136153094 0.0114811383 3637.8122
82 -154.2452140512 0.290E-03 0.3133441069 0.0114749259 3651.4840
85 -154.2452652527 0.281E-03 0.3136259330 0.0114841799 3669.5402
86 -154.2452532923 0.278E-03 0.3135733036 0.0114816407 3679.3263
87 -154.2452778148 0.276E-03 0.3137330294 0.0114851408 3724.6603
90 -154.2453203927 0.279E-03 0.3140688989 0.0114888242 3733.5423
91 -154.2453095870 0.276E-03 0.3140204005 0.0114861879 3740.5716
92 -154.2453348142 0.274E-03 0.3141783723 0.0114903507 3760.7223
93 -154.2453605210 0.268E-03 0.3143954627 0.0114928127 3762.2725
94 -154.2454097270 0.270E-03 0.3146945873 0.0115009733 3802.6772
96 -154.2454032685 0.264E-03 0.3147105635 0.0114983902 3806.3072
97 -154.2453950155 0.262E-03 0.3146791162 0.0114963129 3856.2965
103 -154.2453325598 0.254E-03 0.3142673981 0.0114867640 3892.9867
104 -154.2453408693 0.252E-03 0.3143452527 0.0114874573 3904.0122
105 -154.2453397290 0.249E-03 0.3143161539 0.0114880320 3936.8373
110 -154.2453408021 0.237E-03 0.3143942617 0.0114862038 3965.8069
111 -154.2453300147 0.236E-03 0.3143364450 0.0114841258 4001.1748
116 -154.2454108059 0.229E-03 0.3148178197 0.0114979192 4019.6342
117 -154.2454200767 0.228E-03 0.3148918223 0.0114989401 4041.1194
120 -154.2454186795 0.223E-03 0.3149255897 0.0114972351 4055.6313
122 -154.2454176457 0.220E-03 0.3149254261 0.0114969164 4081.8876
123 -154.2454063524 0.218E-03 0.3148598521 0.0114948954 4095.3165
124 -154.2454034419 0.216E-03 0.3148395949 0.0114945033 4158.3195
125 -154.2454069898 0.215E-03 0.3148499771 0.0114954151 4184.8206
128 -154.2454174969 0.207E-03 0.3148781836 0.0114983536 4189.4683
129 -154.2454127861 0.206E-03 0.3148391789 0.0114977661 4252.0766
135 -154.2454768753 0.198E-03 0.3152347215 0.0115079552 4272.8851
136 -154.2454918248 0.197E-03 0.3153304813 0.0115103620 4274.3169
137 -154.2454958466 0.195E-03 0.3153517724 0.0115110044 4291.0466
138 -154.2455011041 0.194E-03 0.3153649209 0.0115126784 4319.3811
139 -154.2455100700 0.193E-03 0.3154141187 0.0115144240 4335.8739
142 -154.2454693004 0.190E-03 0.3151776439 0.0115073912 4361.3393
145 -154.2454464018 0.190E-03 0.3150260716 0.0115038744 4395.9935
148 -154.2454424371 0.185E-03 0.3150327527 0.0115022305 4406.2128
149 -154.2454428362 0.183E-03 0.3150374968 0.0115021472 4407.6161
151 -154.2454417600 0.181E-03 0.3150382657 0.0115016864 4464.7401
154 -154.2454611085 0.179E-03 0.3151777226 0.0115042077 4524.0028
155 -154.2454636682 0.179E-03 0.3151753537 0.0115052965 4539.8152
159 -154.2454320094 0.176E-03 0.3150154520 0.0114991175 4564.6082
160 -154.2454182983 0.176E-03 0.3149357782 0.0114966759 4611.0304
167 -154.2454174696 0.170E-03 0.3149600030 0.0114954468 4647.7742
168 -154.2454335313 0.170E-03 0.3150141516 0.0114996156 4677.2663
170 -154.2454075403 0.169E-03 0.3148806072 0.0114944227 4679.0127
171 -154.2454616518 0.176E-03 0.3151464825 0.0115055204 4688.1803
172 -154.2454656689 0.175E-03 0.3151610658 0.0115064096 4709.6822
173 -154.2454707996 0.174E-03 0.3151827001 0.0115075346 4730.7842
175 -154.2454361720 0.172E-03 0.3150024775 0.0115006701 4733.9522
176 -154.2454412272 0.171E-03 0.3150357322 0.0115014191 4771.9952
181 -154.2454584951 0.168E-03 0.3151177377 0.0115050214 4786.3800
182 -154.2454715309 0.167E-03 0.3151734365 0.0115079183 4879.4702
191 -154.2455003114 0.162E-03 0.3153490820 0.0115126174 4930.8622
195 -154.2454871603 0.160E-03 0.3152585514 0.0115108892 4955.2165
198 -154.2454686756 0.158E-03 0.3151465612 0.0115077215 4970.4212
203 -154.2454397916 0.155E-03 0.3150089569 0.0115017519 4975.1503
205 -154.2454412288 0.154E-03 0.3150020841 0.0115024142 5010.0842
208 -154.2454125239 0.151E-03 0.3148057922 0.0114986171 5026.4776
210 -154.2454151515 0.149E-03 0.3148216350 0.0114990750 5049.6124
214 -154.2454089178 0.148E-03 0.3148234309 0.0114969120 5059.3638
216 -154.2454078836 0.147E-03 0.3148278809 0.0114963714 5095.8070
218 -154.2453978569 0.147E-03 0.3147727539 0.0114944290 5120.3352
220 -154.2453757723 0.147E-03 0.3146484650 0.0114904305 5130.2063
221 -154.2453786981 0.146E-03 0.3146657087 0.0114909748 5138.9424
226 -154.2453673030 0.145E-03 0.3146234417 0.0114884238 5199.6172
230 -154.2453589208 0.142E-03 0.3145051504 0.0114895234 5208.5415
234 -154.2453909055 0.141E-03 0.3146764981 0.0114956165 5234.5062
237 -154.2454152401 0.138E-03 0.3148186027 0.0114997929 5249.8452
244 -154.2453749829 0.136E-03 0.3145830442 0.0114930973 5287.7003
245 -154.2453848653 0.136E-03 0.3146420066 0.0114947539 5289.1283
248 -154.2454011969 0.136E-03 0.3146953988 0.0114987216 5331.2461
251 -154.2454370574 0.134E-03 0.3148996998 0.0115051405 5344.9304
256 -154.2454246608 0.132E-03 0.3148377911 0.0115026193 5358.1256
257 -154.2454245129 0.132E-03 0.3148280303 0.0115029206 5382.9339
260 -154.2454362605 0.131E-03 0.3148627187 0.0115059045 5424.7057
265 -154.2454136936 0.127E-03 0.3147772269 0.0115006050 5449.0564
267 -154.2454135641 0.127E-03 0.3147892412 0.0115001789 5466.0446
270 -154.2454279425 0.126E-03 0.3148833939 0.0115023760 5471.6482
271 -154.2454271902 0.125E-03 0.3148840588 0.0115021001 5474.2842
272 -154.2454308893 0.125E-03 0.3149022445 0.0115028199 5485.3645
275 -154.2454249434 0.125E-03 0.3148691001 0.0115016192 5542.7936
284 -154.2454263712 0.123E-03 0.3148849984 0.0115016892 5569.6099
288 -154.2454453911 0.122E-03 0.3149767644 0.0115057011 5585.6194
289 -154.2454525983 0.122E-03 0.3150197704 0.0115069200 5589.1368
291 -154.2454555848 0.121E-03 0.3150512490 0.0115070631 5595.8806
294 -154.2454471706 0.121E-03 0.3150244783 0.0115050489 5621.3743
297 -154.2454452603 0.120E-03 0.3150307154 0.0115042837 5692.4187
306 -154.2454684315 0.118E-03 0.3151349428 0.0115093992 5696.0769
307 -154.2454791155 0.116E-03 0.3151807429 0.0115117389 5731.5771
316 -154.2455175618 0.116E-03 0.3153853475 0.0115188597 5752.8163
320 -154.2455203829 0.115E-03 0.3153971567 0.0115193912 5763.5992
========== ================= =========== =============== =============== =================
n_d = 12311379
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.932076 GB ] [ VIRT MEM : 20.177429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24845.445951 s ] [ CPU TIME: 1716797.591415 s ] <<<<< ..
* Number of generators 12072118
.. >>>>> [ RES MEM : 16.932076 GB ] [ VIRT MEM : 20.177429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24845.472126 s ] [ CPU TIME: 1716797.617464 s ] <<<<< ..
* Number of selectors 12072118
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9077043922606652
Summary at N_det = 12311379
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.18658302
# PT2 -0.05896212 0.00011461
# rPT2 -0.05829037 0.00011331
#
# E+PT2 -154.24554515 0.00011461
# E+rPT2 -154.24487339 0.00011331
# ============ =============================
N_det = 12311379
N_states = 1
N_sop = 437739
* State 1
< S^2 > = 1.666930490667177E-011
E = -154.186583022651
Variance = 0.315520753813210
PT norm = 0.107351483395315
PT2 = -5.896212355690158E-002
rPT2 = -5.829036550851441E-002
E+PT2 = -154.245545146208 +/- 1.146123597547531E-004
E+rPT2 = -154.244873388160 +/- 1.133065761352809E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.628445559258
Vee = 148.575180671947
Vecp = 0.000000000000000E+000
T = 153.998335703923
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0629 -154.25190211
-0.0661 -154.25594062
-0.0698 -154.25563213
-0.0751 -154.25512654
-0.0814 -154.25536340
-0.0909 -154.25740366
-0.1012 -154.26479882
=========== ===================
* Number of unique beta determinants 1609995
* Number of unique alpha determinants 1609995
.. >>>>> [ RES MEM : 17.893459 GB ] [ VIRT MEM : 23.935242 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27305.552101 s ] [ CPU TIME: 1888170.914978 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 24622789
* Number of threads for diagonalization 72
* Memory(Gb) 37.41112485527992
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1865830231 0.000000 0.155E-02
2 -154.1933369187 0.000000 0.177E-03
3 -154.1935171699 0.000000 0.174E-04
4 -154.1935458429 0.000000 0.171E-05
5 -154.1935495560 0.000000 0.441E-06
6 -154.1935505672 0.000000 0.943E-07
7 -154.1935510324 0.000000 0.703E-07
8 -154.1935513718 0.000000 0.256E-07
9 -154.1935514511 0.000000 0.487E-08
10 -154.1935514646 0.000000 0.103E-08
11 -154.1935514674 0.000000 0.209E-09
12 -154.1935514681 -0.000000 0.443E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.941086 GB ] [ VIRT MEM : 52.183941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56867.920422 s ] [ CPU TIME: 3931963.738024 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.707298 GB ] [ VIRT MEM : 23.747887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 56870.670693 s ] [ CPU TIME: 3931972.734009 s ] <<<<< ..
* Energy of state 1 -154.1935514680508
* S^2 of state 1 -0.2322508895358659E-12
* Saved determinants 24622789
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.977367 GB ] [ VIRT MEM : 24.023285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57134.789366 s ] [ CPU TIME: 3934962.637627 s ] <<<<< ..
* Number of generators 24172172
.. >>>>> [ RES MEM : 17.977367 GB ] [ VIRT MEM : 24.023285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57134.841789 s ] [ CPU TIME: 3934966.402547 s ] <<<<< ..
* Number of selectors 24172172
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1935514680508
.. >>>>> [ RES MEM : 21.880287 GB ] [ VIRT MEM : 26.462795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57152.728545 s ] [ CPU TIME: 3935725.990431 s ] <<<<< ..
* Number of generators 24172172
.. >>>>> [ RES MEM : 21.880287 GB ] [ VIRT MEM : 26.462795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57152.778651 s ] [ CPU TIME: 3935726.040346 s ] <<<<< ..
* Number of selectors 24172172
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 24521764
* Number of fragmented tasks 9729
* Number of threads for PT2 72
* Memory (Gb) 29.84076925531030
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2456213120 0.142E-02 0.2843513415 0.0099840081 1150.7297
4 -154.2463107393 0.129E-02 0.2883528644 0.0101099388 1299.2863
5 -154.2463509390 0.954E-03 0.2893075114 0.0100906037 1599.0691
6 -154.2467032015 0.784E-03 0.2914720938 0.0101397806 1779.5708
7 -154.2467831841 0.712E-03 0.2918872417 0.0101593013 1913.1539
8 -154.2465839196 0.649E-03 0.2900375173 0.0101475548 2161.3396
9 -154.2463662786 0.600E-03 0.2887933898 0.0101093035 2273.2648
10 -154.2459973718 0.627E-03 0.2867400060 0.0100428543 2327.2818
11 -154.2457514916 0.629E-03 0.2852510934 0.0100027440 2410.3249
12 -154.2454322256 0.647E-03 0.2830782847 0.0099538596 2487.3185
14 -154.2453100707 0.564E-03 0.2822858432 0.0099348997 2672.7839
15 -154.2453680630 0.527E-03 0.2825663896 0.0099475077 2753.0878
17 -154.2451022187 0.502E-03 0.2814795950 0.0098849071 2759.1757
18 -154.2452061881 0.484E-03 0.2820275183 0.0099042875 3022.4374
19 -154.2451794307 0.453E-03 0.2818517969 0.0099017363 3148.4997
20 -154.2452369633 0.434E-03 0.2823865053 0.0099050957 3282.9958
23 -154.2453043324 0.410E-03 0.2827027089 0.0099207175 3423.1515
24 -154.2453991665 0.404E-03 0.2830867336 0.0099422693 3575.5008
27 -154.2453711399 0.415E-03 0.2827567316 0.0099434141 3676.3139
28 -154.2453694527 0.400E-03 0.2828587607 0.0099396698 3820.9009
29 -154.2453756743 0.386E-03 0.2828685808 0.0099412346 3963.5448
30 -154.2454452760 0.379E-03 0.2832800020 0.0099538431 4054.4334
32 -154.2456238393 0.394E-03 0.2842163293 0.0099897224 4216.2368
33 -154.2456042950 0.382E-03 0.2841707312 0.0099843211 4234.3962
34 -154.2456158686 0.371E-03 0.2843132366 0.0099846684 4362.9052
35 -154.2457120014 0.377E-03 0.2848682633 0.0100021915 4399.6321
36 -154.2457895412 0.374E-03 0.2853199866 0.0100163169 4447.8371
38 -154.2457856371 0.354E-03 0.2853169228 0.0100144468 4503.3672
39 -154.2457772444 0.345E-03 0.2852451148 0.0100137335 4512.6107
40 -154.2457659324 0.330E-03 0.2852367540 0.0100098680 4665.5096
41 -154.2457919044 0.323E-03 0.2852956733 0.0100175235 4713.5256
42 -154.2458281831 0.317E-03 0.2853807819 0.0100272014 4827.6070
43 -154.2457275803 0.326E-03 0.2848130326 0.0100083156 4951.5686
46 -154.2456624280 0.309E-03 0.2843933402 0.0099980203 4959.0461
47 -154.2457165573 0.301E-03 0.2846722192 0.0100091435 5091.4147
48 -154.2457176005 0.294E-03 0.2845930532 0.0100119238 5161.1765
50 -154.2457673193 0.290E-03 0.2848061003 0.0100228206 5252.3908
52 -154.2458007967 0.281E-03 0.2849783793 0.0100307212 5341.1883
53 -154.2458359064 0.278E-03 0.2852296481 0.0100355350 5441.5018
55 -154.2459329881 0.290E-03 0.2858012820 0.0100525592 5489.9794
56 -154.2459567591 0.286E-03 0.2858933673 0.0100579163 5529.9749
60 -154.2459925588 0.258E-03 0.2860465013 0.0100657933 5675.6589
63 -154.2459306874 0.248E-03 0.2856794961 0.0100550311 5730.1076
67 -154.2457634698 0.249E-03 0.2847312242 0.0100253273 5781.2611
69 -154.2458328955 0.268E-03 0.2850949748 0.0100388678 5857.7928
71 -154.2458211061 0.261E-03 0.2851463680 0.0100336290 5866.3028
73 -154.2458669729 0.256E-03 0.2854805748 0.0100395825 5932.2478
75 -154.2459392099 0.262E-03 0.2858648972 0.0100534356 6082.0318
78 -154.2459710038 0.261E-03 0.2860823597 0.0100576262 6141.5902
83 -154.2459973144 0.256E-03 0.2860790683 0.0100668043 6188.5165
85 -154.2460647540 0.255E-03 0.2864294198 0.0100797588 6270.4418
86 -154.2460452543 0.252E-03 0.2863111056 0.0100762795 6278.3799
87 -154.2461386926 0.266E-03 0.2868488311 0.0100928362 6342.6919
91 -154.2460214794 0.266E-03 0.2861954377 0.0100708643 6361.3184
92 -154.2460125922 0.264E-03 0.2861726059 0.0100682973 6440.4592
94 -154.2460507926 0.261E-03 0.2864525580 0.0100741649 6444.2086
95 -154.2460415824 0.258E-03 0.2863854270 0.0100727839 6470.7289
96 -154.2460654344 0.257E-03 0.2864765084 0.0100781067 6496.6108
97 -154.2460793116 0.254E-03 0.2865784748 0.0100800554 6529.9193
98 -154.2461047997 0.253E-03 0.2867525540 0.0100837682 6581.8172
103 -154.2460986855 0.247E-03 0.2866522501 0.0100849048 6608.6718
104 -154.2460865246 0.245E-03 0.2865745711 0.0100828483 6667.2918
105 -154.2460584552 0.244E-03 0.2864241256 0.0100774010 6677.7438
107 -154.2460291251 0.237E-03 0.2862266574 0.0100731308 6724.4268
110 -154.2460060753 0.234E-03 0.2860733441 0.0100695212 6799.6358
113 -154.2460312153 0.229E-03 0.2862153786 0.0100737719 6821.1178
114 -154.2460080688 0.226E-03 0.2861314516 0.0100678147 6844.5411
115 -154.2459886637 0.225E-03 0.2860187947 0.0100642355 6847.4610
117 -154.2459825523 0.221E-03 0.2859580916 0.0100638657 6949.2702
119 -154.2460076647 0.218E-03 0.2860983122 0.0100681715 7002.9208
123 -154.2460204962 0.221E-03 0.2861678486 0.0100707520 7028.5911
124 -154.2459981987 0.220E-03 0.2860219443 0.0100674263 7069.1808
125 -154.2459996998 0.218E-03 0.2860228114 0.0100679144 7142.1976
127 -154.2460179550 0.215E-03 0.2861274238 0.0100712795 7143.9950
128 -154.2459866776 0.216E-03 0.2859545569 0.0100655200 7214.9729
131 -154.2459890472 0.211E-03 0.2860112584 0.0100648646 7238.3239
135 -154.2460074156 0.206E-03 0.2860439711 0.0100702065 7269.9028
137 -154.2459912189 0.203E-03 0.2859364099 0.0100677360 7329.9709
138 -154.2459883233 0.202E-03 0.2859356585 0.0100667307 7385.7001
139 -154.2459851922 0.200E-03 0.2859205514 0.0100661786 7386.7640
141 -154.2459900940 0.199E-03 0.2859244858 0.0100675071 7396.2793
142 -154.2459854371 0.197E-03 0.2858829660 0.0100670549 7450.0418
144 -154.2459853850 0.195E-03 0.2858671675 0.0100678767 7465.3588
145 -154.2459815193 0.193E-03 0.2858458031 0.0100671203 7495.9068
147 -154.2459603311 0.190E-03 0.2856918982 0.0100642175 7535.5791
148 -154.2459840346 0.190E-03 0.2858174678 0.0100686453 7538.8428
149 -154.2460137750 0.191E-03 0.2859935827 0.0100737144 7572.6478
151 -154.2459969515 0.189E-03 0.2859128051 0.0100703572 7591.9668
152 -154.2459840896 0.188E-03 0.2858373555 0.0100680625 7636.5798
153 -154.2460134633 0.189E-03 0.2859786931 0.0100741606 7680.1128
154 -154.2460116527 0.188E-03 0.2859634777 0.0100740491 7725.3348
155 -154.2460169625 0.187E-03 0.2860105168 0.0100745686 7756.8380
156 -154.2460114702 0.186E-03 0.2859820564 0.0100734275 7762.4008
157 -154.2460038027 0.185E-03 0.2859365931 0.0100719683 7778.7830
159 -154.2460392593 0.185E-03 0.2861491235 0.0100779719 7808.4198
160 -154.2460312504 0.184E-03 0.2861152735 0.0100761753 7816.4585
161 -154.2460542472 0.184E-03 0.2862248793 0.0100808676 7851.5618
162 -154.2460527767 0.183E-03 0.2861933759 0.0100812413 7870.8724
163 -154.2460595106 0.182E-03 0.2862142955 0.0100829727 7898.1938
165 -154.2460540933 0.181E-03 0.2861684180 0.0100825068 7913.0018
168 -154.2460400676 0.179E-03 0.2861083162 0.0100795072 7967.5238
170 -154.2460818813 0.178E-03 0.2863263282 0.0100876228 8043.2035
173 -154.2460735815 0.175E-03 0.2862777673 0.0100860559 8070.2043
174 -154.2460718855 0.174E-03 0.2862828606 0.0100854603 8079.6180
175 -154.2460649957 0.173E-03 0.2862590401 0.0100838030 8123.3223
176 -154.2460712161 0.173E-03 0.2863137911 0.0100844325 8193.3973
177 -154.2460645317 0.172E-03 0.2862820806 0.0100830392 8204.5676
182 -154.2460759104 0.169E-03 0.2863286550 0.0100854854 8207.3329
183 -154.2460702913 0.168E-03 0.2862903448 0.0100846281 8210.1968
185 -154.2460914029 0.168E-03 0.2863918168 0.0100889073 8267.8929
186 -154.2460857449 0.167E-03 0.2863466316 0.0100883181 8279.0276
188 -154.2461164580 0.167E-03 0.2865658939 0.0100923399 8299.1678
189 -154.2461187106 0.166E-03 0.2865799395 0.0100927255 8315.3328
190 -154.2461017394 0.166E-03 0.2864912887 0.0100894620 8358.6681
192 -154.2460847241 0.163E-03 0.2864060842 0.0100861554 8374.9009
193 -154.2460897975 0.163E-03 0.2864220016 0.0100874269 8447.8018
197 -154.2461260991 0.161E-03 0.2866271239 0.0100941455 8457.5412
198 -154.2461315695 0.160E-03 0.2866631479 0.0100950256 8465.1009
199 -154.2461418901 0.159E-03 0.2867137937 0.0100970804 8530.7898
203 -154.2461338714 0.156E-03 0.2866501949 0.0100960763 8532.5684
205 -154.2461264019 0.156E-03 0.2866323112 0.0100939090 8559.8187
207 -154.2461278735 0.155E-03 0.2866466448 0.0100940190 8565.9554
208 -154.2461318027 0.154E-03 0.2866639106 0.0100948772 8579.8440
210 -154.2461270867 0.154E-03 0.2866250220 0.0100943804 8616.8712
212 -154.2461302591 0.151E-03 0.2866754025 0.0100939478 8618.8628
213 -154.2461297215 0.150E-03 0.2866851744 0.0100935592 8651.8498
214 -154.2461522963 0.151E-03 0.2868074903 0.0100977218 8659.6090
215 -154.2461481842 0.151E-03 0.2867687174 0.0100973987 8719.3640
217 -154.2461336820 0.150E-03 0.2866977007 0.0100944166 8749.4468
220 -154.2461237725 0.148E-03 0.2866375407 0.0100927963 8777.0408
222 -154.2461148105 0.147E-03 0.2865687517 0.0100918389 8786.7578
224 -154.2461217549 0.146E-03 0.2866037331 0.0100931992 8802.1537
226 -154.2461133321 0.145E-03 0.2865408990 0.0100921871 8884.5158
232 -154.2461264044 0.142E-03 0.2866234199 0.0100943598 8912.7899
234 -154.2461137778 0.142E-03 0.2865512563 0.0100919957 8949.5754
235 -154.2461033405 0.141E-03 0.2865002000 0.0100898291 8954.4740
236 -154.2460992493 0.141E-03 0.2864829394 0.0100889707 8960.0538
239 -154.2461191449 0.140E-03 0.2865664559 0.0100935191 8977.1328
241 -154.2461120158 0.139E-03 0.2865241374 0.0100922728 8989.3078
243 -154.2461385409 0.139E-03 0.2866860450 0.0100967633 8996.9388
244 -154.2461329643 0.139E-03 0.2866627019 0.0100955614 9070.4617
247 -154.2461238086 0.138E-03 0.2866079193 0.0100939787 9113.2571
251 -154.2461404447 0.137E-03 0.2867042711 0.0100969346 9120.7079
253 -154.2461387497 0.137E-03 0.2867007339 0.0100966054 9126.6835
255 -154.2461298705 0.136E-03 0.2866647725 0.0100947429 9180.3348
258 -154.2461373582 0.135E-03 0.2866807052 0.0100967245 9206.6677
259 -154.2461402592 0.134E-03 0.2867013940 0.0100970765 9237.6920
260 -154.2461376636 0.134E-03 0.2866855087 0.0100967173 9262.4608
265 -154.2461518422 0.132E-03 0.2867369639 0.0101002456 9273.0279
266 -154.2461612980 0.132E-03 0.2867957756 0.0101019273 9312.7796
267 -154.2461554840 0.131E-03 0.2867548491 0.0101010834 9340.2082
268 -154.2461447762 0.131E-03 0.2866863509 0.0100993853 9362.9998
270 -154.2461473944 0.131E-03 0.2866778497 0.0101006827 9369.0788
271 -154.2461361047 0.131E-03 0.2866161317 0.0100985621 9381.9149
272 -154.2461331343 0.131E-03 0.2866010674 0.0100979450 9384.9028
275 -154.2461131437 0.130E-03 0.2864872354 0.0100943340 9392.8189
276 -154.2461088349 0.130E-03 0.2864535141 0.0100938254 9410.8958
277 -154.2461081670 0.129E-03 0.2864461940 0.0100938047 9456.0289
278 -154.2461269746 0.129E-03 0.2865432726 0.0100974536 9505.3078
287 -154.2461578383 0.128E-03 0.2867022843 0.0101034618 9542.8518
289 -154.2461578820 0.127E-03 0.2867117400 0.0101032049 9550.2458
290 -154.2461521050 0.126E-03 0.2866858716 0.0101020262 9581.9608
291 -154.2461600541 0.126E-03 0.2867406222 0.0101031402 9596.9908
294 -154.2461482006 0.125E-03 0.2866599805 0.0101013833 9618.9668
296 -154.2461416474 0.124E-03 0.2866232257 0.0101003645 9624.6459
297 -154.2461553278 0.124E-03 0.2866954649 0.0101029310 9661.6648
302 -154.2461245801 0.124E-03 0.2865249594 0.0100972712 9702.9333
304 -154.2461290619 0.123E-03 0.2865414882 0.0100983553 9712.1899
305 -154.2461296531 0.123E-03 0.2865471725 0.0100983606 9759.6438
307 -154.2461275188 0.122E-03 0.2865307174 0.0100981220 9808.1359
312 -154.2461263738 0.121E-03 0.2865066241 0.0100983069 9876.5139
320 -154.2461792610 0.121E-03 0.2867968751 0.0101080643 9916.8549
322 -154.2461855648 0.121E-03 0.2868200014 0.0101094468 9940.2548
325 -154.2461847218 0.120E-03 0.2868135452 0.0101093847 9946.1160
328 -154.2461834591 0.120E-03 0.2868125204 0.0101089818 9972.9871
330 -154.2461977106 0.120E-03 0.2868928688 0.0101116102 9988.6489
331 -154.2462146807 0.121E-03 0.2869825095 0.0101148544 10017.2508
335 -154.2462106726 0.120E-03 0.2869630563 0.0101139351 10019.5589
338 -154.2462017335 0.119E-03 0.2869268963 0.0101119548 10021.8099
339 -154.2462090544 0.119E-03 0.2869672265 0.0101133188 10068.3130
342 -154.2462175935 0.118E-03 0.2870187371 0.0101147987 10072.7738
344 -154.2462206142 0.118E-03 0.2870222792 0.0101157257 10090.2816
347 -154.2462153532 0.118E-03 0.2870060182 0.0101143734 10123.8561
350 -154.2462185916 0.116E-03 0.2870437747 0.0101142875 10158.5991
352 -154.2461998558 0.117E-03 0.2869405588 0.0101108670 10181.4212
357 -154.2461984809 0.116E-03 0.2869386049 0.0101106043 10189.6159
360 -154.2462118933 0.115E-03 0.2870243536 0.0101126703 10242.9931
361 -154.2462074979 0.115E-03 0.2869873783 0.0101121551 10251.4124
362 -154.2462105837 0.115E-03 0.2869970347 0.0101129708 10274.3208
364 -154.2462065558 0.114E-03 0.2869744294 0.0101122456 10284.5130
367 -154.2461873512 0.113E-03 0.2868415157 0.0101094420 10288.3158
371 -154.2461766517 0.113E-03 0.2867924039 0.0101071612 10333.0708
372 -154.2461823880 0.113E-03 0.2868261511 0.0101081255 10367.2868
374 -154.2461733878 0.112E-03 0.2867647600 0.0101067930 10435.3848
384 -154.2461632106 0.111E-03 0.2867532204 0.0101036227 10447.2345
386 -154.2461582891 0.110E-03 0.2867143169 0.0101030406 10464.6260
388 -154.2461616222 0.110E-03 0.2867301204 0.0101036916 10515.1225
389 -154.2461543107 0.110E-03 0.2866853529 0.0101024820 10527.4248
393 -154.2461543880 0.109E-03 0.2866994455 0.0101021052 10550.3219
394 -154.2461420836 0.109E-03 0.2866277199 0.0100999390 10573.2331
398 -154.2461456035 0.109E-03 0.2866506504 0.0101005629 10583.0808
403 -154.2461438094 0.108E-03 0.2866578275 0.0100997233 10629.5958
405 -154.2461550540 0.107E-03 0.2867189304 0.0101019255 10718.6096
418 -154.2461657657 0.105E-03 0.2867646461 0.0101043856 10724.2574
419 -154.2461688421 0.105E-03 0.2867748079 0.0101051139 10790.7355
427 -154.2461732379 0.104E-03 0.2868064418 0.0101057817 10791.7860
437 -154.2461804271 0.103E-03 0.2868608875 0.0101065738 10838.8552
========== ================= =========== =============== =============== =================
n_d = 24622789
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.039341 GB ] [ VIRT MEM : 27.273445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68081.816675 s ] [ CPU TIME: 4708160.637987 s ] <<<<< ..
* Number of generators 24172172
.. >>>>> [ RES MEM : 24.039341 GB ] [ VIRT MEM : 27.273445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68081.866740 s ] [ CPU TIME: 4708160.687876 s ] <<<<< ..
* Number of selectors 24172172
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9176041225351673
Summary at N_det = 24622789
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.19355147
# PT2 -0.05262896 0.00010282
# rPT2 -0.05210238 0.00010180
#
# E+PT2 -154.24618043 0.00010282
# E+rPT2 -154.24565385 0.00010180
# ============ =============================
N_det = 24622789
N_states = 1
N_sop = 832593
* State 1
< S^2 > = -2.322508895358659E-013
E = -154.193551468051
Variance = 0.286860887534966
PT norm = 0.100531456564485
PT2 = -5.262895906237741E-002
rPT2 = -5.210238249071656E-002
E+PT2 = -154.246180427113 +/- 1.028239434455707E-004
E+rPT2 = -154.245653850542 +/- 1.017951433212885E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.637069731870
Vee = 148.561560835337
Vecp = 0.000000000000000E+000
T = 154.013611267745
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0583 -154.25222529
-0.0629 -154.25210517
-0.0661 -154.25383092
-0.0698 -154.25417934
-0.0751 -154.25428182
-0.0814 -154.25467816
-0.0909 -154.25640118
=========== ===================
* Number of unique beta determinants 2590257
* Number of unique alpha determinants 2590257
.. >>>>> [ RES MEM : 29.481258 GB ] [ VIRT MEM : 37.455254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78079.334221 s ] [ CPU TIME: 5399136.483666 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 49245592
* Number of threads for diagonalization 72
* Memory(Gb) 72.96181467920542
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1935514685 0.000000 0.192E-02
2 -154.2020772231 0.000000 0.267E-03
3 -154.2023518110 0.000000 0.262E-04
4 -154.2023974505 0.000000 0.289E-05
5 -154.2024040505 0.000000 0.834E-06
6 -154.2024060336 0.000000 0.209E-06
7 -154.2024071336 0.000000 0.171E-06
8 -154.2024079735 0.000000 0.719E-07
9 -154.2024081911 0.000000 0.153E-07
10 -154.2024082302 0.000000 0.315E-08
11 -154.2024082389 0.000000 0.662E-09
12 -154.2024082408 0.000000 0.144E-09
13 -154.2024082412 0.000000 0.300E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 83.787743 GB ] [ VIRT MEM : 93.955708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206669.762003 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 29.118420 GB ] [ VIRT MEM : 37.084106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206675.650933 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2024082411821
* S^2 of state 1 0.9123010574296546E-11
* Saved determinants 49245592
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.420334 GB ] [ VIRT MEM : 31.631557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207213.715206 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 48372134
.. >>>>> [ RES MEM : 28.420334 GB ] [ VIRT MEM : 31.631557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207213.819741 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 48372134
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2024082411821
.. >>>>> [ RES MEM : 36.976353 GB ] [ VIRT MEM : 40.209698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207252.089405 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 48372134
.. >>>>> [ RES MEM : 36.976353 GB ] [ VIRT MEM : 40.209698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207252.189518 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 48372134
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 48728406
* Number of fragmented tasks 10019
* Number of threads for PT2 72
* Memory (Gb) 32.33071523226798
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2444053263 0.224E-02 0.2344082750 0.0078913356 2016.9427
4 -154.2455274930 0.190E-02 0.2406495816 0.0080942398 2404.6876
5 -154.2458260649 0.142E-02 0.2428324299 0.0081387309 2803.6777
6 -154.2463556869 0.121E-02 0.2452457665 0.0082497344 3205.5265
7 -154.2471336737 0.126E-02 0.2502160648 0.0083755721 3477.9193
8 -154.2475516233 0.116E-02 0.2522708781 0.0084602136 3825.8955
9 -154.2476248199 0.930E-03 0.2527555476 0.0084672746 4178.0968
10 -154.2476347208 0.836E-03 0.2529760073 0.0084625502 4295.7713
11 -154.2474211365 0.774E-03 0.2517172536 0.0084229370 4434.2962
12 -154.2475489880 0.698E-03 0.2525906926 0.0084422128 4492.9024
13 -154.2474941826 0.643E-03 0.2524528405 0.0084265573 4586.0921
14 -154.2473726324 0.607E-03 0.2518005144 0.0084033898 4859.3377
15 -154.2475277141 0.586E-03 0.2525000271 0.0084398926 5233.3065
18 -154.2477766824 0.501E-03 0.2543112013 0.0084723473 5364.0380
19 -154.2476593910 0.488E-03 0.2535241693 0.0084552914 5741.9745
20 -154.2476810340 0.463E-03 0.2537408078 0.0084549822 5951.7055
21 -154.2475050418 0.435E-03 0.2528320842 0.0084198736 5955.2123
22 -154.2475850911 0.423E-03 0.2531027321 0.0084403877 6265.0747
23 -154.2474284059 0.434E-03 0.2520398907 0.0084177005 6366.6258
24 -154.2474561807 0.436E-03 0.2522977410 0.0084196828 6551.8340
27 -154.2474540442 0.409E-03 0.2522285759 0.0084213736 6776.5420
28 -154.2474457150 0.395E-03 0.2521510791 0.0084198165 7051.6036
29 -154.2474585110 0.381E-03 0.2522901664 0.0084200775 7162.7756
30 -154.2473715720 0.392E-03 0.2517265804 0.0084065404 7454.1146
32 -154.2472051672 0.400E-03 0.2508628501 0.0083734391 7673.2508
33 -154.2472045290 0.388E-03 0.2509248479 0.0083706889 7693.0756
34 -154.2471133661 0.376E-03 0.2503898219 0.0083555474 7944.8497
35 -154.2470486475 0.371E-03 0.2499850923 0.0083451057 7983.7262
36 -154.2470344890 0.361E-03 0.2499029473 0.0083428423 8135.7611
37 -154.2470081186 0.352E-03 0.2498005611 0.0083367436 8188.0876
38 -154.2470117618 0.343E-03 0.2498402872 0.0083377554 8324.8273
39 -154.2469959798 0.336E-03 0.2497328078 0.0083352621 8404.6964
40 -154.2469572054 0.330E-03 0.2495665851 0.0083265775 8623.7715
42 -154.2470156409 0.320E-03 0.2498490589 0.0083386789 8810.6744
43 -154.2469527505 0.319E-03 0.2494540971 0.0083282993 9008.8961
44 -154.2469786128 0.315E-03 0.2496553819 0.0083314981 9074.5983
45 -154.2471126732 0.336E-03 0.2503838322 0.0083566375 9076.5359
46 -154.2470196656 0.342E-03 0.2498407942 0.0083404434 9310.6942
47 -154.2470094862 0.335E-03 0.2498235962 0.0083379135 9420.9236
48 -154.2471302901 0.349E-03 0.2505200621 0.0083594728 9474.7380
50 -154.2470901728 0.350E-03 0.2502576768 0.0083533542 9532.3200
51 -154.2471741486 0.353E-03 0.2507473411 0.0083675915 9754.2862
52 -154.2472837054 0.363E-03 0.2513969530 0.0083865354 9835.5957
55 -154.2472136438 0.349E-03 0.2509683451 0.0083755328 9950.3046
56 -154.2472683616 0.344E-03 0.2511649507 0.0083889557 9988.4745
58 -154.2472459590 0.332E-03 0.2511140485 0.0083823593 10000.0563
59 -154.2472718630 0.328E-03 0.2512546879 0.0083872666 10052.9101
60 -154.2472651969 0.322E-03 0.2511989201 0.0083862730 10186.5591
61 -154.2472882430 0.318E-03 0.2514079464 0.0083877892 10274.4036
63 -154.2473988228 0.321E-03 0.2520446796 0.0084069156 10378.7886
64 -154.2473463832 0.321E-03 0.2517572432 0.0083965198 10423.6621
65 -154.2472793103 0.324E-03 0.2513726356 0.0083844716 10453.0980
67 -154.2472848333 0.314E-03 0.2515139197 0.0083819068 10640.3106
70 -154.2473903575 0.309E-03 0.2521255057 0.0084010837 10697.4396
71 -154.2474178852 0.306E-03 0.2522746418 0.0084064485 10739.7604
72 -154.2473714819 0.305E-03 0.2520149057 0.0083980661 10770.3058
73 -154.2473045100 0.308E-03 0.2516076219 0.0083864744 10907.5227
74 -154.2473255386 0.305E-03 0.2516832153 0.0083915994 10919.7881
75 -154.2473382141 0.301E-03 0.2517523378 0.0083940609 11012.4391
77 -154.2473521012 0.296E-03 0.2518418916 0.0083965131 11074.5413
78 -154.2473286482 0.294E-03 0.2516906288 0.0083932124 11149.3854
79 -154.2473394016 0.290E-03 0.2517110930 0.0083964746 11277.4407
81 -154.2473169881 0.283E-03 0.2515743219 0.0083927083 11408.2276
82 -154.2472818380 0.279E-03 0.2513518036 0.0083875564 11419.3359
84 -154.2472645864 0.272E-03 0.2512655573 0.0083839462 11469.6144
85 -154.2472595326 0.269E-03 0.2512268155 0.0083834397 11517.8166
86 -154.2472859586 0.267E-03 0.2514044982 0.0083873497 11561.4816
87 -154.2473062902 0.265E-03 0.2514970864 0.0083916271 11629.2566
89 -154.2473061968 0.261E-03 0.2515065788 0.0083916828 11683.5393
91 -154.2473214267 0.257E-03 0.2516288098 0.0083936844 11745.6655
92 -154.2472907916 0.256E-03 0.2514716664 0.0083875479 11771.7377
93 -154.2473009765 0.253E-03 0.2515396929 0.0083887478 11850.9563
94 -154.2472747062 0.252E-03 0.2513990580 0.0083838859 11862.1452
95 -154.2472774220 0.252E-03 0.2514071455 0.0083845181 11937.5989
96 -154.2472598202 0.250E-03 0.2512879659 0.0083818674 11993.1663
98 -154.2472834509 0.243E-03 0.2514119328 0.0083866552 12077.5839
103 -154.2473887353 0.237E-03 0.2520681528 0.0084035877 12144.8752
104 -154.2473444373 0.239E-03 0.2517841748 0.0083964754 12238.3376
105 -154.2473592259 0.235E-03 0.2518490882 0.0083993039 12309.7505
109 -154.2473640103 0.230E-03 0.2518715959 0.0084003858 12357.1752
110 -154.2473671449 0.228E-03 0.2518778022 0.0084012385 12401.7727
111 -154.2473492749 0.225E-03 0.2517638659 0.0083983470 12474.0152
113 -154.2473199546 0.222E-03 0.2515858072 0.0083931661 12518.5307
114 -154.2473358719 0.221E-03 0.2516864115 0.0083956757 12633.8266
118 -154.2473724355 0.213E-03 0.2519719988 0.0084003504 12756.1921
120 -154.2473547344 0.211E-03 0.2518865824 0.0083967567 12816.0014
122 -154.2474297510 0.216E-03 0.2522961151 0.0084111276 12844.9327
123 -154.2474238922 0.214E-03 0.2522456306 0.0084106793 12918.9055
124 -154.2474192597 0.213E-03 0.2521765440 0.0084113663 12955.4986
125 -154.2474095017 0.211E-03 0.2521051833 0.0084101075 13133.4976
127 -154.2473709775 0.210E-03 0.2518855308 0.0084030796 13169.1827
128 -154.2473750679 0.208E-03 0.2518863086 0.0084046203 13219.6917
129 -154.2474307960 0.214E-03 0.2522076036 0.0084146079 13224.6626
131 -154.2474489021 0.211E-03 0.2523036055 0.0084178990 13298.8766
134 -154.2474811444 0.208E-03 0.2524542010 0.0084246483 13367.6417
135 -154.2474768233 0.207E-03 0.2524122374 0.0084244717 13498.6393
138 -154.2475159916 0.203E-03 0.2526370638 0.0084315088 13501.4510
139 -154.2475057642 0.202E-03 0.2525790777 0.0084295156 13575.6808
142 -154.2475409830 0.201E-03 0.2527732838 0.0084358060 13608.8427
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245 -154.2475851216 0.151E-03 0.2529567666 0.0084477328 16517.3996
247 -154.2476195296 0.151E-03 0.2531329628 0.0084544455 16593.1221
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250 -154.2476485627 0.150E-03 0.2532921270 0.0084596872 16634.8188
251 -154.2476458677 0.149E-03 0.2532817049 0.0084590639 16672.1507
252 -154.2476565729 0.149E-03 0.2533403273 0.0084610305 16693.0146
253 -154.2476425778 0.149E-03 0.2532520274 0.0084587988 16731.1486
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256 -154.2476408789 0.147E-03 0.2532359881 0.0084586957 16759.4915
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258 -154.2476254799 0.147E-03 0.2531518345 0.0084558570 16866.1521
259 -154.2476293075 0.146E-03 0.2531803566 0.0084563087 16868.1556
260 -154.2476308696 0.146E-03 0.2531952515 0.0084564138 16908.5050
263 -154.2476206553 0.144E-03 0.2531458451 0.0084543749 16918.8729
264 -154.2476284207 0.143E-03 0.2531877225 0.0084559028 17002.2215
265 -154.2476371479 0.143E-03 0.2532469879 0.0084571853 17035.9640
267 -154.2476143235 0.143E-03 0.2530992245 0.0084536594 17089.4069
269 -154.2476216898 0.142E-03 0.2531318442 0.0084552027 17105.2310
270 -154.2476321998 0.142E-03 0.2531968026 0.0084568936 17138.7035
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275 -154.2476092957 0.139E-03 0.2530587457 0.0084531315 17206.9844
276 -154.2476110456 0.139E-03 0.2530652081 0.0084536469 17277.4129
277 -154.2476099183 0.138E-03 0.2530641411 0.0084532497 17304.2176
278 -154.2476307256 0.139E-03 0.2531837440 0.0084569172 17324.0811
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284 -154.2476445601 0.140E-03 0.2532399160 0.0084600134 17424.5549
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297 -154.2476644285 0.135E-03 0.2533584577 0.0084633516 17669.7469
298 -154.2476572953 0.135E-03 0.2533186848 0.0084620254 17677.4690
299 -154.2476619555 0.134E-03 0.2533392179 0.0084630948 17695.2156
300 -154.2476664503 0.134E-03 0.2533674043 0.0084638201 17720.9436
302 -154.2476702234 0.133E-03 0.2533972834 0.0084643652 17734.9546
303 -154.2476564851 0.133E-03 0.2533148100 0.0084619840 17748.1731
306 -154.2476396277 0.133E-03 0.2532168827 0.0084590737 17829.6396
307 -154.2476407362 0.132E-03 0.2532147154 0.0084595310 17853.5678
310 -154.2476448013 0.131E-03 0.2532580240 0.0084595840 17887.9775
311 -154.2476438098 0.131E-03 0.2532550762 0.0084593294 17928.2788
312 -154.2476380434 0.131E-03 0.2532244895 0.0084582543 17958.3852
313 -154.2476416644 0.130E-03 0.2532466200 0.0084588479 17974.1086
314 -154.2476362979 0.130E-03 0.2532125777 0.0084579931 17979.3558
316 -154.2476459516 0.129E-03 0.2532763411 0.0084594897 17988.7369
317 -154.2476416587 0.129E-03 0.2532622217 0.0084584268 18031.5336
318 -154.2476390811 0.128E-03 0.2532488282 0.0084579245 18088.5267
320 -154.2476563051 0.128E-03 0.2533517133 0.0084609334 18091.2580
322 -154.2476654607 0.128E-03 0.2533915914 0.0084628920 18128.1249
323 -154.2476677946 0.128E-03 0.2534136367 0.0084631594 18141.9516
324 -154.2476563644 0.128E-03 0.2533439051 0.0084612761 18154.2511
325 -154.2476539535 0.127E-03 0.2533306561 0.0084608154 18168.0206
327 -154.2476539640 0.127E-03 0.2533416686 0.0084604759 18218.2462
329 -154.2476536763 0.126E-03 0.2533313553 0.0084606485 18244.5136
330 -154.2476562179 0.126E-03 0.2533448586 0.0084610709 18274.8213
331 -154.2476654912 0.126E-03 0.2534014243 0.0084626558 18275.8416
332 -154.2476534067 0.125E-03 0.2533299934 0.0084605781 18280.0818
333 -154.2476404779 0.125E-03 0.2532555431 0.0084582622 18314.2807
335 -154.2476403900 0.125E-03 0.2532649375 0.0084579723 18373.3533
336 -154.2476480000 0.124E-03 0.2533031535 0.0084594553 18376.5891
339 -154.2476492190 0.123E-03 0.2532983473 0.0084600232 18393.1247
340 -154.2476484690 0.123E-03 0.2532965730 0.0084598423 18405.6346
342 -154.2476451904 0.123E-03 0.2532798169 0.0084591612 18438.4026
346 -154.2476322378 0.122E-03 0.2532037453 0.0084569378 18516.7576
350 -154.2476214676 0.122E-03 0.2531607195 0.0084545159 18552.0036
351 -154.2476163059 0.121E-03 0.2531324751 0.0084535613 18573.7286
352 -154.2476093817 0.121E-03 0.2530875573 0.0084524641 18632.0419
357 -154.2475768565 0.121E-03 0.2528889386 0.0084470002 18646.6668
359 -154.2475647264 0.120E-03 0.2528088162 0.0084451011 18713.4930
360 -154.2475722617 0.120E-03 0.2528593214 0.0084462256 18787.2999
366 -154.2475646607 0.119E-03 0.2528446555 0.0084440319 18796.2692
367 -154.2475660866 0.118E-03 0.2528607687 0.0084440874 18836.2926
369 -154.2475591715 0.118E-03 0.2528364266 0.0084424135 18867.5338
372 -154.2475605125 0.117E-03 0.2528205772 0.0084433261 18886.7791
373 -154.2475642381 0.116E-03 0.2528450308 0.0084438634 18911.2324
374 -154.2475554550 0.116E-03 0.2527913816 0.0084424247 18962.2425
377 -154.2475698743 0.116E-03 0.2528633138 0.0084453413 18969.2173
378 -154.2475706800 0.116E-03 0.2528702631 0.0084454233 18982.3288
380 -154.2475671798 0.116E-03 0.2528504949 0.0084447792 19015.6376
381 -154.2475710738 0.115E-03 0.2528697308 0.0084455524 19043.7697
383 -154.2475650115 0.115E-03 0.2528351743 0.0084444343 19108.1523
387 -154.2475415253 0.115E-03 0.2527074367 0.0084400043 19138.2856
388 -154.2475325030 0.115E-03 0.2526566628 0.0084383393 19210.4698
394 -154.2475204448 0.114E-03 0.2526032418 0.0084357594 19272.8896
395 -154.2475214920 0.114E-03 0.2526088445 0.0084359438 19318.6540
399 -154.2475282615 0.113E-03 0.2526412129 0.0084373771 19373.4819
402 -154.2475296527 0.112E-03 0.2526479839 0.0084376296 19397.3426
403 -154.2475367774 0.112E-03 0.2526900913 0.0084388437 19419.1356
406 -154.2475405853 0.111E-03 0.2527133944 0.0084394192 19436.4236
409 -154.2475467628 0.111E-03 0.2527527940 0.0084403465 19468.2817
410 -154.2475589739 0.111E-03 0.2528233339 0.0084425156 19482.5579
413 -154.2475656503 0.111E-03 0.2528489250 0.0084440856 19484.4752
414 -154.2475637541 0.110E-03 0.2528357330 0.0084438003 19543.2456
418 -154.2475628678 0.110E-03 0.2528391974 0.0084433416 19579.2656
420 -154.2475634349 0.109E-03 0.2528512137 0.0084432271 19593.9647
421 -154.2475717040 0.109E-03 0.2528902876 0.0084449477 19646.5898
423 -154.2475730952 0.109E-03 0.2528848012 0.0084455447 19665.3529
425 -154.2475684768 0.108E-03 0.2528520425 0.0084449001 19677.0329
428 -154.2475696954 0.108E-03 0.2528629304 0.0084450312 19699.5312
429 -154.2475736356 0.108E-03 0.2528838688 0.0084457690 19730.4875
431 -154.2475684065 0.107E-03 0.2528519378 0.0084449031 19773.2063
436 -154.2475793271 0.109E-03 0.2529148244 0.0084468433 19775.2250
437 -154.2475801722 0.108E-03 0.2529222488 0.0084468873 19800.8277
439 -154.2475779800 0.108E-03 0.2529097119 0.0084464445 19828.6408
440 -154.2475857389 0.108E-03 0.2529541306 0.0084478056 19896.1661
446 -154.2475856111 0.109E-03 0.2529559866 0.0084477044 19955.6256
452 -154.2475756774 0.108E-03 0.2528937707 0.0084460806 19962.1478
454 -154.2475749823 0.108E-03 0.2528845985 0.0084460847 20057.1782
455 -154.2475723753 0.108E-03 0.2528768663 0.0084454190 20076.4174
459 -154.2475702608 0.108E-03 0.2528712965 0.0084448504 20081.1496
462 -154.2475679937 0.108E-03 0.2528520435 0.0084445950 20092.8963
466 -154.2475584827 0.107E-03 0.2528026474 0.0084427398 20120.6243
469 -154.2475652437 0.107E-03 0.2528412379 0.0084439209 20126.6306
471 -154.2475709824 0.107E-03 0.2528700459 0.0084450511 20131.3136
472 -154.2475716925 0.107E-03 0.2528795940 0.0084450408 20157.7193
473 -154.2475668792 0.106E-03 0.2528544743 0.0084441106 20167.9176
474 -154.2475742629 0.106E-03 0.2528949165 0.0084454659 20177.3003
475 -154.2475768830 0.106E-03 0.2529087922 0.0084459892 20237.6437
476 -154.2475798512 0.106E-03 0.2529248004 0.0084465307 20266.5936
480 -154.2475818923 0.106E-03 0.2529335296 0.0084469668 20315.5406
484 -154.2475730770 0.105E-03 0.2528867172 0.0084452907 20327.0216
485 -154.2475650380 0.105E-03 0.2528401599 0.0084438617 20378.7778
489 -154.2475557148 0.105E-03 0.2527877067 0.0084422769 20406.7786
491 -154.2475459700 0.105E-03 0.2527346642 0.0084404801 20411.9619
492 -154.2475453777 0.104E-03 0.2527274172 0.0084404573 20415.3662
493 -154.2475441394 0.104E-03 0.2527221841 0.0084401672 20443.9792
494 -154.2475474829 0.104E-03 0.2527419472 0.0084407160 20447.9496
495 -154.2475516186 0.104E-03 0.2527641440 0.0084414604 20467.5301
497 -154.2475541150 0.103E-03 0.2527790529 0.0084418790 20490.5516
501 -154.2475524896 0.103E-03 0.2527701830 0.0084415392 20519.7788
502 -154.2475614736 0.103E-03 0.2528253385 0.0084430257 20530.2947
507 -154.2475701585 0.102E-03 0.2528711689 0.0084447584 20600.6443
511 -154.2475755850 0.102E-03 0.2529047250 0.0084456811 20622.7986
522 -154.2475683922 0.100E-03 0.2528503226 0.0084447903 20634.8577
523 -154.2475752749 0.100E-03 0.2528949273 0.0084458633 20679.1281
525 -154.2475789509 0.100E-03 0.2529060378 0.0084467907 20701.0206
528 -154.2475759743 0.990E-04 0.2528914104 0.0084462659 20742.5737
531 -154.2475789001 0.985E-04 0.2529168709 0.0084465630 20800.5988
534 -154.2475745372 0.981E-04 0.2528949416 0.0084456872 20812.9610
535 -154.2475726055 0.979E-04 0.2528877794 0.0084452555 20817.3008
541 -154.2475682229 0.969E-04 0.2528729713 0.0084443011 20870.3052
545 -154.2475542037 0.966E-04 0.2528009314 0.0084415764 20924.8951
547 -154.2475524739 0.963E-04 0.2527946656 0.0084411605 20941.9537
548 -154.2475480393 0.963E-04 0.2527611251 0.0084405909 20954.3856
552 -154.2475511907 0.959E-04 0.2527943988 0.0084407249 20983.2336
556 -154.2475497542 0.955E-04 0.2527878933 0.0084404270 20996.9323
557 -154.2475503587 0.953E-04 0.2527913065 0.0084405081 21124.1899
565 -154.2475261908 0.954E-04 0.2526231812 0.0084370774 21130.1865
567 -154.2475209426 0.951E-04 0.2525887490 0.0084362307 21143.7978
568 -154.2475309865 0.955E-04 0.2526404411 0.0084381628 21176.7452
570 -154.2475223049 0.954E-04 0.2525880862 0.0084366478 21214.7146
573 -154.2475242232 0.949E-04 0.2526037974 0.0084368926 21266.5134
576 -154.2475252443 0.947E-04 0.2526134663 0.0084369976 21307.6336
583 -154.2475183282 0.939E-04 0.2525635893 0.0084360926 21347.1906
587 -154.2475180153 0.933E-04 0.2525587689 0.0084361618 21394.3250
591 -154.2475200239 0.933E-04 0.2525650261 0.0084366224 21426.4031
592 -154.2475152676 0.932E-04 0.2525377276 0.0084357700 21453.6815
593 -154.2475193479 0.932E-04 0.2525627731 0.0084364657 21517.9277
600 -154.2475130004 0.923E-04 0.2525218406 0.0084356000 21525.6447
602 -154.2475084177 0.915E-04 0.2525079030 0.0084343889 21560.2425
606 -154.2475085475 0.909E-04 0.2525073625 0.0084343963 21564.2688
608 -154.2475093080 0.907E-04 0.2525181481 0.0084343229 21596.1911
609 -154.2475090539 0.905E-04 0.2525219276 0.0084341883 21608.7962
611 -154.2475179532 0.904E-04 0.2525702007 0.0084358630 21622.1837
612 -154.2475187330 0.903E-04 0.2525752181 0.0084360050 21679.2316
619 -154.2475084283 0.897E-04 0.2525232833 0.0084339741 21734.7074
620 -154.2475091545 0.895E-04 0.2525288041 0.0084340799 21864.9617
624 -154.2475094367 0.893E-04 0.2525173364 0.0084345042 21866.0961
========== ================= =========== =============== =============== =================
n_d = 49245592
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 38.181141 GB ] [ VIRT MEM : 41.815376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229304.621883 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 48372134
.. >>>>> [ RES MEM : 38.181141 GB ] [ VIRT MEM : 41.815376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229304.725276 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 48372134
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9294219694097651
Summary at N_det = 49245592
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.20240824
# PT2 -0.04511194 0.00008808
# rPT2 -0.04473455 0.00008735
#
# E+PT2 -154.24752018 0.00008808
# E+rPT2 -154.24714279 0.00008735
# ============ =============================
N_det = 49245592
N_states = 1
N_sop = 1695994
* State 1
< S^2 > = 9.123010574296546E-012
E = -154.202408241182
Variance = 0.252586876923327
PT norm = 9.184891709036783E-002
PT2 = -4.511193723121151E-002
rPT2 = -4.473454659480504E-002
E+PT2 = -154.247520178413 +/- 8.808476144743088E-005
E+rPT2 = -154.247142787777 +/- 8.734787524345383E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.648274676266
Vee = 148.544097350996
Vecp = 0.000000000000000E+000
T = 154.033422923351
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0521 -154.25618302
-0.0583 -154.25460311
-0.0629 -154.25391372
-0.0661 -154.25446013
-0.0698 -154.25454248
-0.0751 -154.25453137
-0.0814 -154.25473498
=========== ===================
* Number of unique beta determinants 4240971
* Number of unique alpha determinants 4240971
.. >>>>> [ RES MEM : 52.402767 GB ] [ VIRT MEM : 63.768692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269347.183293 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 98491241
* Number of threads for diagonalization 72
* Memory(Gb) 113.7952913343906
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
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