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CBD/CBD_CIPSI/autoisomerization/D2h/AVDZ/CBD_D2h_CASPT2.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 01/03/2021 09:01:00
===============
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_D2h_CASPT2
Task server running : tcp://172.28.1.37:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001696 s ] [ CPU TIME: 0.361755 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017856 s ] [ CPU TIME: 1.216631 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.021132 s ] [ CPU TIME: 1.393582 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019703 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.022366 s ] [ CPU TIME: 1.460760 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020164 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030402 s ] [ CPU TIME: 1.886719 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020206 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037577 s ] [ CPU TIME: 2.288608 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020245 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041976 s ] [ CPU TIME: 2.505997 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020294 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045462 s ] [ CPU TIME: 2.669339 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048461 s ] [ CPU TIME: 2.832969 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020512 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049153 s ] [ CPU TIME: 2.872416 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021736 GB ] [ VIRT MEM : 5.056179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110936 s ] [ CPU TIME: 5.412137 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021912 GB ] [ VIRT MEM : 5.061081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.113033 s ] [ CPU TIME: 5.417300 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022182 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.115467 s ] [ CPU TIME: 5.444997 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022186 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117824 s ] [ CPU TIME: 5.580269 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -0.676938 -0.782757
C 6.000000 0.000000 -0.676938 0.782757
C 6.000000 0.000000 0.676938 0.782757
C 6.000000 0.000000 0.676938 -0.782757
H 1.000000 0.000000 -1.437981 -1.544163
H 1.000000 0.000000 -1.437981 1.544163
H 1.000000 0.000000 1.437981 1.544163
H 1.000000 0.000000 1.437981 -1.544163
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 252.368665695190 MB
Number of AO integrals : 22021303
cpu time : 349.288191000000 s
wall time : 6.40504622459412 s ( x 54.5332818456176 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.260845 GB ] [ VIRT MEM : 5.407646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.487749 s ] [ CPU TIME: 352.660430 s ] <<<<< ..
Buffers : 73.84235 MB / core
2.205882 % in 6.75792288780212 s 346.437446594238 MB
Molecular integrals provided:
Size of MO map 352.754814147949 MB
Number of MO integrals: 18426437
cpu time : 623.073931000000 s
wall time : 10.7718980312347 s ( x 57.8425389094200 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.153313 GB ] [ VIRT MEM : 6.355385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.228150 s ] [ CPU TIME: 975.367647 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.153313 GB ] [ VIRT MEM : 6.355385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.229707 s ] [ CPU TIME: 975.473624 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.154041 GB ] [ VIRT MEM : 6.355385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.232793 s ] [ CPU TIME: 975.684124 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.154041 GB ] [ VIRT MEM : 6.355385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.233379 s ] [ CPU TIME: 975.724406 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.157055 GB ] [ VIRT MEM : 6.358372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.255520 s ] [ CPU TIME: 977.231438 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.157318 GB ] [ VIRT MEM : 6.358372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.542765 s ] [ CPU TIME: 996.849414 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.157318 GB ] [ VIRT MEM : 6.358372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.543422 s ] [ CPU TIME: 996.895654 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.157318 GB ] [ VIRT MEM : 6.361359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.544681 s ] [ CPU TIME: 996.978244 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.169140 GB ] [ VIRT MEM : 6.384819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.547671 s ] [ CPU TIME: 997.172260 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.169140 GB ] [ VIRT MEM : 6.384819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.548328 s ] [ CPU TIME: 997.218326 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.169140 GB ] [ VIRT MEM : 6.384819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.549665 s ] [ CPU TIME: 997.311529 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.169140 GB ] [ VIRT MEM : 6.384819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.550299 s ] [ CPU TIME: 997.355404 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.073364 GB ] [ VIRT MEM : 8.292053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.760573 s ] [ CPU TIME: 1064.195084 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.073364 GB ] [ VIRT MEM : 8.292053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.762311 s ] [ CPU TIME: 1064.199335 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.075871 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.779749 s ] [ CPU TIME: 1065.318643 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.075871 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.780609 s ] [ CPU TIME: 1065.376118 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.076103 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.794260 s ] [ CPU TIME: 1066.261867 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.076103 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.811142 s ] [ CPU TIME: 1067.374998 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.011114 s ] [ CPU TIME: 1081.169866 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.011764 s ] [ CPU TIME: 1081.215317 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.012742 s ] [ CPU TIME: 1081.283866 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.046447 s ] [ CPU TIME: 1083.637153 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.046725 s ] [ CPU TIME: 1083.657277 s ] <<<<< ..
* Nuclear repulsion energy 98.52346980695194
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.076286 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.047749 s ] [ CPU TIME: 1083.728144 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.081390 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.056316 s ] [ CPU TIME: 1084.328461 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.081390 GB ] [ VIRT MEM : 8.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.057006 s ] [ CPU TIME: 1084.377906 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 3.081799 GB ] [ VIRT MEM : 8.362183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.057621 s ] [ CPU TIME: 1084.421366 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.081799 GB ] [ VIRT MEM : 8.362183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.059211 s ] [ CPU TIME: 1084.532409 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.082035 GB ] [ VIRT MEM : 8.362183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.083482 s ] [ CPU TIME: 1086.227771 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.082882 GB ] [ VIRT MEM : 8.362183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.083998 s ] [ CPU TIME: 1086.264563 s ] <<<<< ..
* Energy of state 1 -153.6600011064743
* 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 : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.708829 s ] [ CPU TIME: 1100.963458 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.709482 s ] [ CPU TIME: 1101.009544 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.711422 s ] [ CPU TIME: 1101.146702 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.711812 s ] [ CPU TIME: 1101.174916 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.083012 GB ] [ VIRT MEM : 8.365429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.712083 s ] [ CPU TIME: 1101.194261 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6600011064743
* 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 : 3.084801 GB ] [ VIRT MEM : 8.376156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.745607 s ] [ CPU TIME: 1102.909497 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.085072 GB ] [ VIRT MEM : 8.376156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.728472 s ] [ CPU TIME: 1116.445868 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.085480 GB ] [ VIRT MEM : 8.376156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.734421 s ] [ CPU TIME: 1116.850163 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 8
* 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 : 3.085510 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.789663 s ] [ CPU TIME: 1120.642329 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5271142473941620E-12
Summary at N_det = 8
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.66000111
# PT2 -0.65183709 0.00000000
# rPT2 -0.48527504 0.00000000
#
# E+PT2 -154.31183819 0.00000000
# E+rPT2 -154.14527614 0.00000000
# ============ =============================
N_det = 8
N_states = 1
N_sop = 3
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.660001106474
Variance = 1.63764242407808
PT norm = 0.585860282490827
PT2 = -0.651837087180388
rPT2 = -0.485275035038513
E+PT2 = -154.311838193655 +/- 0.000000000000000E+000
E+rPT2 = -154.145276141513 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.085510 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.790913 s ] [ CPU TIME: 1120.729665 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 = 98.5234698069519
Ven = -554.536968570366
Vee = 148.944981243489
Vecp = 0.000000000000000E+000
T = 153.408516413451
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.086075 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.808102 s ] [ CPU TIME: 1121.908604 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.086075 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.810922 s ] [ CPU TIME: 1122.096669 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.086075 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.813386 s ] [ CPU TIME: 1122.261886 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.086311 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.834396 s ] [ CPU TIME: 1123.703970 s ] <<<<< ..
* Energy of state 1 -153.6733601642091
* S^2 of state 1 -0.5736416642181040E-18
* Saved determinants 8
--------------------------------------------------------------------------------
* 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 : 3.086483 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.027507 s ] [ CPU TIME: 1137.173345 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 3.086483 GB ] [ VIRT MEM : 8.376160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.027790 s ] [ CPU TIME: 1137.193778 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6733601642091
.. >>>>> [ RES MEM : 3.090004 GB ] [ VIRT MEM : 8.379147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.034629 s ] [ CPU TIME: 1137.670759 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 3.090004 GB ] [ VIRT MEM : 8.379147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.034903 s ] [ CPU TIME: 1137.690200 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 8
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8912541568279267E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
7 -154.3012426329 0.00 1.6173860405 0.3180108793 0.4072
========== ================= =========== =============== =============== =================
n_d = 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.093231 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.460775 s ] [ CPU TIME: 1154.167555 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 3.093231 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.461049 s ] [ CPU TIME: 1154.187445 s ] <<<<< ..
* Number of selectors 8
* 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 0.2727755265838411E-01
Summary at N_det = 8
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.67336016
# PT2 -0.62788247 0.00000000
# rPT2 -0.47638641 0.00000000
#
# E+PT2 -154.30124263 0.00000000
# E+rPT2 -154.14974657 0.00000000
# ============ =============================
N_det = 8
N_states = 1
N_sop = 3
* State 1
< S^2 > = -5.736416642181040E-019
E = -153.673360164209
Variance = 1.61738604052910
PT norm = 0.563924533343702
PT2 = -0.627882468706069
rPT2 = -0.476386408157910
E+PT2 = -154.301242632915 +/- 0.000000000000000E+000
E+rPT2 = -154.149746572367 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.455308900533
Vee = 148.853941193857
Vecp = 0.000000000000000E+000
T = 153.404537735515
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4853 -154.38933954
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.093250 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.299865 s ] [ CPU TIME: 1170.409321 s ] <<<<< ..
* Energy of state 1 -153.6886478710655
* S^2 of state 1 0.9903625742952911E-18
* Saved determinants 18
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.093433 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.973487 s ] [ CPU TIME: 1185.563982 s ] <<<<< ..
* Number of generators 18
.. >>>>> [ RES MEM : 3.093433 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.973763 s ] [ CPU TIME: 1185.584369 s ] <<<<< ..
* Number of selectors 18
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6886478710655
.. >>>>> [ RES MEM : 3.093433 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.977345 s ] [ CPU TIME: 1185.840867 s ] <<<<< ..
* Number of generators 18
.. >>>>> [ RES MEM : 3.093433 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.977619 s ] [ CPU TIME: 1185.860942 s ] <<<<< ..
* Number of selectors 18
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 18
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9020845815539360E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
17 -154.2872963642 0.00 1.5931268658 0.2790926851 0.4795
========== ================= =========== =============== =============== =================
n_d = 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.093456 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.474644 s ] [ CPU TIME: 1206.487976 s ] <<<<< ..
* Number of generators 18
.. >>>>> [ RES MEM : 3.093456 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.474921 s ] [ CPU TIME: 1206.508535 s ] <<<<< ..
* Number of selectors 18
* 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 0.5767735407211844E-01
Summary at N_det = 18
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68864787
# PT2 -0.59864849 0.00000000
# rPT2 -0.46802589 0.00000000
#
# E+PT2 -154.28729636 0.00000000
# E+rPT2 -154.15667376 0.00000000
# ============ =============================
N_det = 18
N_states = 1
N_sop = 7
* State 1
< S^2 > = 9.903625742952911E-019
E = -153.688647871066
Variance = 1.59312686579163
PT norm = 0.528292234605639
PT2 = -0.598648493126834
rPT2 = -0.468025890601624
E+PT2 = -154.287296364192 +/- 0.000000000000000E+000
E+rPT2 = -154.156673761667 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.376565502040
Vee = 148.763094928266
Vecp = 0.000000000000000E+000
T = 153.401352895757
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4764 -154.54446123
-0.4853 -154.46467013
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.094547 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.136328 s ] [ CPU TIME: 1222.079163 s ] <<<<< ..
* Energy of state 1 -153.7019191475073
* S^2 of state 1 -0.1817449775522689E-17
* Saved determinants 39
--------------------------------------------------------------------------------
* Number of unique beta determinants 18
* Number of unique alpha determinants 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.094711 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.561569 s ] [ CPU TIME: 1233.918998 s ] <<<<< ..
* Number of generators 39
.. >>>>> [ RES MEM : 3.094711 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.561824 s ] [ CPU TIME: 1233.928346 s ] <<<<< ..
* Number of selectors 39
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7019191475073
.. >>>>> [ RES MEM : 3.094711 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.567228 s ] [ CPU TIME: 1234.127166 s ] <<<<< ..
* Number of generators 39
.. >>>>> [ RES MEM : 3.094711 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.568090 s ] [ CPU TIME: 1234.159047 s ] <<<<< ..
* Number of selectors 39
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 39
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9248284734785556E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
38 -154.2775137130 0.00 1.5740499900 0.2533354517 0.7539
========== ================= =========== =============== =============== =================
n_d = 39
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.094902 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.345337 s ] [ CPU TIME: 1265.782248 s ] <<<<< ..
* Number of generators 39
.. >>>>> [ RES MEM : 3.094902 GB ] [ VIRT MEM : 8.381420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.345618 s ] [ CPU TIME: 1265.799972 s ] <<<<< ..
* Number of selectors 39
* 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 0.8364065601840003E-01
Summary at N_det = 39
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70191915
# PT2 -0.57559457 0.00000000
# rPT2 -0.45925021 0.00000000
#
# E+PT2 -154.27751371 0.00000000
# E+rPT2 -154.16116935 0.00000000
# ============ =============================
N_det = 39
N_states = 1
N_sop = 15
* State 1
< S^2 > = -1.817449775522689E-018
E = -153.701919147507
Variance = 1.57404999000307
PT norm = 0.503324400108517
PT2 = -0.575594565537086
rPT2 = -0.459250206906602
E+PT2 = -154.277513713044 +/- 0.000000000000000E+000
E+rPT2 = -154.161169354414 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.368895408875
Vee = 148.737066276178
Vecp = 0.000000000000000E+000
T = 153.406440178239
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4680 -154.39643329
-0.4764 -154.46715423
-0.4853 -154.45122842
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.096207 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.397392 s ] [ CPU TIME: 1268.928512 s ] <<<<< ..
* Energy of state 1 -153.7144667273269
* S^2 of state 1 0.4517263261760815E-18
* Saved determinants 82
--------------------------------------------------------------------------------
* Number of unique beta determinants 32
* Number of unique alpha determinants 32
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.096352 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.734291 s ] [ CPU TIME: 1282.728070 s ] <<<<< ..
* Number of generators 82
.. >>>>> [ RES MEM : 3.096352 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.734575 s ] [ CPU TIME: 1282.748801 s ] <<<<< ..
* Number of selectors 82
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7144667273269
.. >>>>> [ RES MEM : 3.096352 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.739193 s ] [ CPU TIME: 1283.061511 s ] <<<<< ..
* Number of generators 82
.. >>>>> [ RES MEM : 3.096352 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.739539 s ] [ CPU TIME: 1283.085373 s ] <<<<< ..
* Number of selectors 82
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 82
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9713992998003960E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
72 -154.2598014400 0.700E-02 1.5436361396 0.2301561503 1.0503
79 -154.2683584594 0.00 1.5510116899 0.2357260789 1.0526
========== ================= =========== =============== =============== =================
n_d = 82
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.097237 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.834776 s ] [ CPU TIME: 1349.856526 s ] <<<<< ..
* Number of generators 82
.. >>>>> [ RES MEM : 3.097237 GB ] [ VIRT MEM : 8.397320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.835054 s ] [ CPU TIME: 1349.875054 s ] <<<<< ..
* Number of selectors 82
* 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 0.1083467269608682
Summary at N_det = 82
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71446673
# PT2 -0.55389173 0.00000000
# rPT2 -0.44823181 0.00000000
#
# E+PT2 -154.26835846 0.00000000
# E+rPT2 -154.16269853 0.00000000
# ============ =============================
N_det = 82
N_states = 1
N_sop = 29
* State 1
< S^2 > = 4.517263261760815E-019
E = -153.714466727327
Variance = 1.55101168985247
PT norm = 0.485516301339951
PT2 = -0.553891732071689
rPT2 = -0.448231806016114
E+PT2 = -154.268358459399 +/- 0.000000000000000E+000
E+rPT2 = -154.162698533343 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.460580630190
Vee = 148.777668829243
Vecp = 0.000000000000000E+000
T = 153.444975266668
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4593 -154.22490598
-0.4680 -154.29655738
-0.4764 -154.36802226
-0.4853 -154.38916176
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.107285 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.022316 s ] [ CPU TIME: 1362.582673 s ] <<<<< ..
* Energy of state 1 -153.7268024360693
* S^2 of state 1 0.5626585784336658E-18
* Saved determinants 167
--------------------------------------------------------------------------------
* Number of unique beta determinants 66
* Number of unique alpha determinants 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.107338 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.108160 s ] [ CPU TIME: 1368.520545 s ] <<<<< ..
* Number of generators 167
.. >>>>> [ RES MEM : 3.107338 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.108446 s ] [ CPU TIME: 1368.541214 s ] <<<<< ..
* Number of selectors 167
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7268024360693
.. >>>>> [ RES MEM : 3.107338 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.112293 s ] [ CPU TIME: 1368.812248 s ] <<<<< ..
* Number of generators 167
.. >>>>> [ RES MEM : 3.107338 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.112567 s ] [ CPU TIME: 1368.832971 s ] <<<<< ..
* Number of selectors 167
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 167
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1063457909971476E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
74 -154.2574412130 0.574E-02 1.5375933439 0.2179252319 1.0179
163 -154.2612011500 0.00 1.5263368156 0.2215377692 1.4264
========== ================= =========== =============== =============== =================
n_d = 167
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.108124 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.558230 s ] [ CPU TIME: 1464.065535 s ] <<<<< ..
* Number of generators 167
.. >>>>> [ RES MEM : 3.108124 GB ] [ VIRT MEM : 8.409111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.558519 s ] [ CPU TIME: 1464.084133 s ] <<<<< ..
* Number of selectors 167
* 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 0.1324682979058725
Summary at N_det = 167
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72680244
# PT2 -0.53439871 0.00000000
# rPT2 -0.43748030 0.00000000
#
# E+PT2 -154.26120115 0.00000000
# E+rPT2 -154.16428274 0.00000000
# ============ =============================
N_det = 167
N_states = 1
N_sop = 57
* State 1
< S^2 > = 5.626585784336658E-019
E = -153.726802436069
Variance = 1.52633681560393
PT norm = 0.470677988843775
PT2 = -0.534398713942708
rPT2 = -0.437480303454356
E+PT2 = -154.261201150012 +/- 0.000000000000000E+000
E+rPT2 = -154.164282739524 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.506740180523
Vee = 148.785525069372
Vecp = 0.000000000000000E+000
T = 153.470942868130
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4482 -154.22874433
-0.4593 -154.22682485
-0.4680 -154.26692196
-0.4764 -154.31942940
-0.4853 -154.34566948
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.171890 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.712131 s ] [ CPU TIME: 1474.451474 s ] <<<<< ..
* Energy of state 1 -153.7409627060076
* S^2 of state 1 -0.1565169367711252E-17
* Saved determinants 336
--------------------------------------------------------------------------------
* Number of unique beta determinants 132
* Number of unique alpha determinants 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.172009 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.267987 s ] [ CPU TIME: 1490.815768 s ] <<<<< ..
* Number of generators 336
.. >>>>> [ RES MEM : 3.172009 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.268304 s ] [ CPU TIME: 1490.837779 s ] <<<<< ..
* Number of selectors 336
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7409627060076
.. >>>>> [ RES MEM : 3.172009 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.272842 s ] [ CPU TIME: 1491.155380 s ] <<<<< ..
* Number of generators 336
.. >>>>> [ RES MEM : 3.172009 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.273125 s ] [ CPU TIME: 1491.175776 s ] <<<<< ..
* Number of selectors 336
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 336
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1246492087841034E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1965011282 0.771E-01 1.4679022684 0.1701297219 1.2498
276 -154.2563358157 0.191E-02 1.5039336388 0.2079393521 2.2590
330 -154.2557770893 0.00 1.5000414929 0.2079393989 2.4699
========== ================= =========== =============== =============== =================
n_d = 336
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.173801 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.761096 s ] [ CPU TIME: 1661.758188 s ] <<<<< ..
* Number of generators 336
.. >>>>> [ RES MEM : 3.173801 GB ] [ VIRT MEM : 8.495293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.761389 s ] [ CPU TIME: 1661.778388 s ] <<<<< ..
* Number of selectors 336
* 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 0.1596391374677650
Summary at N_det = 336
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74096271
# PT2 -0.51481438 0.00000000
# rPT2 -0.42619223 0.00000000
#
# E+PT2 -154.25577709 0.00000000
# E+rPT2 -154.16715493 0.00000000
# ============ =============================
N_det = 336
N_states = 1
N_sop = 100
* State 1
< S^2 > = -1.565169367711252E-018
E = -153.740962706008
Variance = 1.50004149290417
PT norm = 0.456003726834927
PT2 = -0.514814383266873
rPT2 = -0.426192227640790
E+PT2 = -154.255777089274 +/- 0.000000000000000E+000
E+rPT2 = -154.167154933648 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.585709045622
Vee = 148.815096161277
Vecp = 0.000000000000000E+000
T = 153.506180371386
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4375 -154.27559740
-0.4482 -154.25332426
-0.4593 -154.24263498
-0.4680 -154.26370393
-0.4764 -154.29985069
-0.4853 -154.32247975
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.123894 s ] [ CPU TIME: 1687.365452 s ] <<<<< ..
* Energy of state 1 -153.7607046737324
* S^2 of state 1 0.8809864046981295E-18
* Saved determinants 676
--------------------------------------------------------------------------------
* Number of unique beta determinants 252
* Number of unique alpha determinants 252
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.666958 s ] [ CPU TIME: 1705.200044 s ] <<<<< ..
* Number of generators 676
.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.667246 s ] [ CPU TIME: 1705.221389 s ] <<<<< ..
* Number of selectors 676
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7607046737324
.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.671715 s ] [ CPU TIME: 1705.542010 s ] <<<<< ..
* Number of generators 676
.. >>>>> [ RES MEM : 3.414978 GB ] [ VIRT MEM : 8.848061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.672040 s ] [ CPU TIME: 1705.565882 s ] <<<<< ..
* Number of selectors 676
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 676
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1614726528525352E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1870329797 0.775E-01 1.4043688929 0.1543409054 1.9346
384 -154.2484709328 0.209E-02 1.4606484700 0.1900422012 2.9442
546 -154.2482598785 0.168E-02 1.4590197499 0.1900187972 3.9472
666 -154.2497244307 0.00 1.4617940094 0.1907748603 4.5425
========== ================= =========== =============== =============== =================
n_d = 676
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.373493 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.238078 s ] [ CPU TIME: 2020.648314 s ] <<<<< ..
* Number of generators 676
.. >>>>> [ RES MEM : 3.373493 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.238386 s ] [ CPU TIME: 2020.667648 s ] <<<<< ..
* Number of selectors 676
* 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 0.1969262231713390
Summary at N_det = 676
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.76070467
# PT2 -0.48901976 0.00000000
# rPT2 -0.41067356 0.00000000
#
# E+PT2 -154.24972443 0.00000000
# E+rPT2 -154.17137824 0.00000000
# ============ =============================
N_det = 676
N_states = 1
N_sop = 191
* State 1
< S^2 > = 8.809864046981295E-019
E = -153.760704673732
Variance = 1.46179400943803
PT norm = 0.436777815740408
PT2 = -0.489019756920058
rPT2 = -0.410673564931851
E+PT2 = -154.249724430652 +/- 0.000000000000000E+000
E+rPT2 = -154.171378238664 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.741173142765
Vee = 148.888133209305
Vecp = 0.000000000000000E+000
T = 153.568865452776
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4262 -154.28314043
-0.4375 -154.28023247
-0.4482 -154.26774581
-0.4593 -154.25740249
-0.4680 -154.26727606
-0.4764 -154.29065719
-0.4853 -154.30802695
=========== ===================
* Number of unique alpha determinants 458
* Number of unique beta determinants 458
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.373802 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.295251 s ] [ CPU TIME: 2024.462404 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.373802 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.296041 s ] [ CPU TIME: 2024.519266 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.373802 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.296665 s ] [ CPU TIME: 2024.563197 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.373802 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.296944 s ] [ CPU TIME: 2024.583477 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1354
* Number of threads for diagonalization 72
* Memory(Gb) 0.3273259848356247E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7607192061 0.000011 0.131E-01
2 -153.7851030885 0.000007 0.763E-03
3 -153.7853199963 0.000003 0.718E-04
4 -153.7853575934 0.000001 0.466E-05
5 -153.7853623925 0.000000 0.269E-06
6 -153.7853627854 0.000000 0.171E-07
7 -153.7853628107 0.000000 0.502E-09
8 -153.7853628114 0.000000 0.148E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.374260 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.328601 s ] [ CPU TIME: 2026.822578 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.374260 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.328897 s ] [ CPU TIME: 2026.844365 s ] <<<<< ..
* Energy of state 1 -153.7853628114216
* S^2 of state 1 0.3642320451384938E-10
* Saved determinants 1354
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.374340 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.549155 s ] [ CPU TIME: 2041.453886 s ] <<<<< ..
* Number of generators 1354
.. >>>>> [ RES MEM : 3.374340 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.549455 s ] [ CPU TIME: 2041.475156 s ] <<<<< ..
* Number of selectors 1354
* Number of comb teeth 41
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7853628114216
.. >>>>> [ RES MEM : 3.374340 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.562867 s ] [ CPU TIME: 2042.397876 s ] <<<<< ..
* Number of generators 1354
.. >>>>> [ RES MEM : 3.374340 GB ] [ VIRT MEM : 8.794312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.563147 s ] [ CPU TIME: 2042.417689 s ] <<<<< ..
* Number of selectors 1354
* Number of comb teeth 41
* pt2_n_tasks_max 1
* Number of tasks 1354
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2349148534238338E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2428839101 0.155E-03 1.4074110118 0.1727632262 3.4805
========== ================= =========== =============== =============== =================
n_d = 1354
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.277294 GB ] [ VIRT MEM : 8.695301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.574995 s ] [ CPU TIME: 2318.548020 s ] <<<<< ..
* Number of generators 1354
.. >>>>> [ RES MEM : 3.277294 GB ] [ VIRT MEM : 8.695301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.575297 s ] [ CPU TIME: 2318.566306 s ] <<<<< ..
* Number of selectors 1354
* Number of comb teeth 41
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2431265057526754
Summary at N_det = 1354
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.78536281
# PT2 -0.45770056 0.00006996
# rPT2 -0.39026165 0.00005965
#
# E+PT2 -154.24306337 0.00006996
# E+rPT2 -154.17562446 0.00005965
# ============ =============================
N_det = 1354
N_states = 1
N_sop = 353
* State 1
< S^2 > = 3.642320451384938E-011
E = -153.785362811422
Variance = 1.40830607443501
PT norm = 0.415697422630762
PT2 = -0.457700561466081
rPT2 = -0.390261651541362
E+PT2 = -154.243063372888 +/- 6.996248939446317E-005
E+rPT2 = -154.175624462963 +/- 5.965401608765913E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.766560552042
Vee = 148.854748986877
Vecp = 0.000000000000000E+000
T = 153.602978946791
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4107 -154.25680933
-0.4262 -154.26722442
-0.4375 -154.27022485
-0.4482 -154.26598914
-0.4593 -154.26038040
-0.4680 -154.26598302
-0.4764 -154.28144755
=========== ===================
* Number of unique alpha determinants 823
* Number of unique beta determinants 823
.. >>>>> [ RES MEM : 3.277344 GB ] [ VIRT MEM : 8.695301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.629213 s ] [ CPU TIME: 2321.967438 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2709
* Number of threads for diagonalization 72
* Memory(Gb) 0.6148532032966614E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7854070927 0.000031 0.166E-01
2 -153.8179613396 0.000005 0.136E-02
3 -153.8183347123 0.000001 0.811E-04
4 -153.8183928498 0.000001 0.552E-05
5 -153.8183991435 0.000000 0.268E-06
6 -153.8183995461 0.000000 0.251E-07
7 -153.8183995820 0.000000 0.131E-08
8 -153.8183995837 0.000000 0.427E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.134140 GB ] [ VIRT MEM : 8.550926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.734405 s ] [ CPU TIME: 2329.332227 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.134140 GB ] [ VIRT MEM : 8.550926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.734721 s ] [ CPU TIME: 2329.355064 s ] <<<<< ..
* Energy of state 1 -153.8183995837178
* S^2 of state 1 0.8947345138083676E-10
* Saved determinants 2709
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.133495 GB ] [ VIRT MEM : 8.549709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.970067 s ] [ CPU TIME: 2344.214780 s ] <<<<< ..
* Number of generators 2709
.. >>>>> [ RES MEM : 3.133495 GB ] [ VIRT MEM : 8.549709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.970373 s ] [ CPU TIME: 2344.236846 s ] <<<<< ..
* Number of selectors 2709
* Number of comb teeth 55
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8183995837178
.. >>>>> [ RES MEM : 3.133495 GB ] [ VIRT MEM : 8.549709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.982380 s ] [ CPU TIME: 2345.074868 s ] <<<<< ..
* Number of generators 2709
.. >>>>> [ RES MEM : 3.133495 GB ] [ VIRT MEM : 8.549709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.982666 s ] [ CPU TIME: 2345.095398 s ] <<<<< ..
* Number of selectors 2709
* Number of comb teeth 55
* pt2_n_tasks_max 1
* Number of tasks 2709
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3816712807863951E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2354730215 0.477E-03 1.3348922834 0.1506051558 5.9351
========== ================= =========== =============== =============== =================
n_d = 2709
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.150494 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.522470 s ] [ CPU TIME: 2794.839588 s ] <<<<< ..
* Number of generators 2709
.. >>>>> [ RES MEM : 3.150494 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.522760 s ] [ CPU TIME: 2794.859139 s ] <<<<< ..
* Number of selectors 2709
* Number of comb teeth 55
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3043842599810769
Summary at N_det = 2709
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.81839958
# PT2 -0.41646788 0.00007990
# rPT2 -0.36199137 0.00006945
#
# E+PT2 -154.23486747 0.00007990
# E+rPT2 -154.18039095 0.00006945
# ============ =============================
N_det = 2709
N_states = 1
N_sop = 654
* State 1
< S^2 > = 8.947345138083676E-011
E = -153.818399583718
Variance = 1.33129315669939
PT norm = 0.387931966441799
PT2 = -0.416467884537602
rPT2 = -0.361991365692371
E+PT2 = -154.234867468255 +/- 7.989720737861927E-005
E+rPT2 = -154.180390949410 +/- 6.944616929131210E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.748079544337
Vee = 148.788148794447
Vecp = 0.000000000000000E+000
T = 153.618061359221
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3903 -154.24142418
-0.4107 -154.24716650
-0.4262 -154.25446565
-0.4375 -154.25848337
-0.4482 -154.25817729
-0.4593 -154.25618138
-0.4680 -154.26013917
=========== ===================
* Number of unique alpha determinants 1429
* Number of unique beta determinants 1429
.. >>>>> [ RES MEM : 3.151550 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.792469 s ] [ CPU TIME: 2813.307917 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5419
* Number of threads for diagonalization 72
* Memory(Gb) 0.1153276115655899E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8184527627 0.000036 0.202E-01
2 -153.8610004770 0.000004 0.151E-02
3 -153.8614942867 0.000001 0.902E-04
4 -153.8615728650 0.000002 0.517E-05
5 -153.8615799964 0.000000 0.303E-06
6 -153.8615804966 0.000000 0.273E-07
7 -153.8615805421 0.000000 0.131E-08
8 -153.8615805441 0.000000 0.378E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.158878 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.929976 s ] [ CPU TIME: 2823.046070 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.158878 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.930542 s ] [ CPU TIME: 2823.086759 s ] <<<<< ..
* Energy of state 1 -153.8615805441406
* S^2 of state 1 0.1645810489005240E-10
* Saved determinants 5419
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.158947 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.112372 s ] [ CPU TIME: 2832.347356 s ] <<<<< ..
* Number of generators 5410
.. >>>>> [ RES MEM : 3.158947 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.112674 s ] [ CPU TIME: 2832.369418 s ] <<<<< ..
* Number of selectors 5410
* Number of comb teeth 72
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8615805441406
.. >>>>> [ RES MEM : 3.158947 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.123556 s ] [ CPU TIME: 2833.128705 s ] <<<<< ..
* Number of generators 5410
.. >>>>> [ RES MEM : 3.158947 GB ] [ VIRT MEM : 8.579784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.123849 s ] [ CPU TIME: 2833.149678 s ] <<<<< ..
* Number of selectors 5410
* Number of comb teeth 72
* pt2_n_tasks_max 1
* Number of tasks 5410
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6751784197986126E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2279724990 0.106E-02 1.2301358517 0.1251586645 10.9393
32 -154.2280747471 0.106E-03 1.2308519558 0.1251829405 11.9453
========== ================= =========== =============== =============== =================
n_d = 5419
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.209381 GB ] [ VIRT MEM : 8.615128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.980469 s ] [ CPU TIME: 3738.188262 s ] <<<<< ..
* Number of generators 5410
.. >>>>> [ RES MEM : 3.209381 GB ] [ VIRT MEM : 8.615128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.980759 s ] [ CPU TIME: 3738.210184 s ] <<<<< ..
* Number of selectors 5410
* Number of comb teeth 72
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3823144694475116
Summary at N_det = 5419
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.86158054
# PT2 -0.36644757 0.00010634
# rPT2 -0.32568137 0.00009451
#
# E+PT2 -154.22802811 0.00010634
# E+rPT2 -154.18726192 0.00009451
# ============ =============================
N_det = 5419
N_states = 1
N_sop = 1230
* State 1
< S^2 > = 1.645810489005240E-011
E = -153.861580544141
Variance = 1.23062483107765
PT norm = 0.353796580132365
PT2 = -0.366447570067338
rPT2 = -0.325681374507001
E+PT2 = -154.228028114208 +/- 1.063425105732292E-004
E+rPT2 = -154.187261918648 +/- 9.451222450636094E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.728041878998
Vee = 148.706137564980
Vecp = 0.000000000000000E+000
T = 153.636853962926
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3620 -154.24889087
-0.3903 -154.24599148
-0.4107 -154.24742024
-0.4262 -154.25105318
-0.4375 -154.25370995
-0.4482 -154.25413061
-0.4593 -154.25343141
=========== ===================
* Number of unique alpha determinants 2456
* Number of unique beta determinants 2456
.. >>>>> [ RES MEM : 3.211143 GB ] [ VIRT MEM : 8.630753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.191284 s ] [ CPU TIME: 3753.011885 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10844
* Number of threads for diagonalization 72
* Memory(Gb) 0.2176133170723915E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8615835140 0.000002 0.227E-01
2 -153.9160792154 0.000003 0.159E-02
3 -153.9167331986 0.000002 0.101E-03
4 -153.9168314443 0.000000 0.453E-05
5 -153.9168381892 0.000000 0.233E-06
6 -153.9168385785 0.000000 0.187E-07
7 -153.9168386101 0.000000 0.886E-09
8 -153.9168386117 0.000000 0.243E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.222401 GB ] [ VIRT MEM : 8.640465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.573616 s ] [ CPU TIME: 3780.089288 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.219608 GB ] [ VIRT MEM : 8.635609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.574382 s ] [ CPU TIME: 3780.144259 s ] <<<<< ..
* Energy of state 1 -153.9168386116806
* S^2 of state 1 0.1692800429979157E-10
* Saved determinants 10844
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.222240 GB ] [ VIRT MEM : 8.635609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.077746 s ] [ CPU TIME: 3806.525715 s ] <<<<< ..
* Number of generators 10834
.. >>>>> [ RES MEM : 3.222240 GB ] [ VIRT MEM : 8.635609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.078025 s ] [ CPU TIME: 3806.546027 s ] <<<<< ..
* Number of selectors 10834
* Number of comb teeth 89
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9168386116806
.. >>>>> [ RES MEM : 3.219097 GB ] [ VIRT MEM : 8.626846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.087704 s ] [ CPU TIME: 3807.220227 s ] <<<<< ..
* Number of generators 10834
.. >>>>> [ RES MEM : 3.219097 GB ] [ VIRT MEM : 8.626846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.087978 s ] [ CPU TIME: 3807.240062 s ] <<<<< ..
* Number of selectors 10834
* Number of comb teeth 89
* pt2_n_tasks_max 2
* Number of tasks 11165
* Number of fragmented tasks 331
* Number of threads for PT2 72
* Memory (Gb) 0.1263101517409086
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2232711216 0.116E-02 1.0929726340 0.0980861644 11.0992
18 -154.2236368902 0.244E-03 1.0960823351 0.0981136665 12.6559
20 -154.2236406697 0.195E-03 1.0963667151 0.0981016557 14.8824
========== ================= =========== =============== =============== =================
n_d = 10844
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.334095 GB ] [ VIRT MEM : 8.732662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.022367 s ] [ CPU TIME: 4863.659268 s ] <<<<< ..
* Number of generators 10834
.. >>>>> [ RES MEM : 3.334095 GB ] [ VIRT MEM : 8.732662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.022675 s ] [ CPU TIME: 4863.681500 s ] <<<<< ..
* Number of selectors 10834
* Number of comb teeth 89
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4789660628637581
Summary at N_det = 10844
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.91683861
# PT2 -0.30680332 0.00018561
# rPT2 -0.27939570 0.00016903
#
# E+PT2 -154.22364193 0.00018561
# E+rPT2 -154.19623431 0.00016903
# ============ =============================
N_det = 10844
N_states = 1
N_sop = 2359
* State 1
< S^2 > = 1.692800429979157E-011
E = -153.916838611681
Variance = 1.09648687557256
PT norm = 0.313202925847687
PT2 = -0.306803316633202
rPT2 = -0.279395696099883
E+PT2 = -154.223641928314 +/- 1.856067215773149E-004
E+rPT2 = -154.196234307780 +/- 1.690259406090754E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.673661176921
Vee = 148.576819374118
Vecp = 0.000000000000000E+000
T = 153.656533384170
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3257 -154.25039462
-0.3620 -154.24982557
-0.3903 -154.24825783
-0.4107 -154.24854467
-0.4262 -154.25032720
-0.4375 -154.25189230
-0.4482 -154.25230376
=========== ===================
* Number of unique alpha determinants 4298
* Number of unique beta determinants 4298
.. >>>>> [ RES MEM : 3.334270 GB ] [ VIRT MEM : 8.728756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.156492 s ] [ CPU TIME: 4873.024787 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 21692
* Number of threads for diagonalization 72
* Memory(Gb) 0.4158953949809074E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9168416832 0.000002 0.236E-01
2 -153.9794985400 0.000003 0.151E-02
3 -153.9802232785 0.000001 0.964E-04
4 -153.9803323346 0.000000 0.383E-05
5 -153.9803387710 0.000000 0.157E-06
6 -153.9803390624 0.000000 0.109E-07
7 -153.9803390810 0.000000 0.650E-09
8 -153.9803390821 0.000000 0.270E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.357353 GB ] [ VIRT MEM : 8.753735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.748283 s ] [ CPU TIME: 4914.939025 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.348766 GB ] [ VIRT MEM : 8.739109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 80.749784 s ] [ CPU TIME: 4915.048898 s ] <<<<< ..
* Energy of state 1 -153.9803390821111
* S^2 of state 1 0.3431283793518183E-10
* Saved determinants 21692
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.351604 GB ] [ VIRT MEM : 8.735203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.214043 s ] [ CPU TIME: 4937.639778 s ] <<<<< ..
* Number of generators 21670
.. >>>>> [ RES MEM : 3.351604 GB ] [ VIRT MEM : 8.735203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.214397 s ] [ CPU TIME: 4937.665359 s ] <<<<< ..
* Number of selectors 21670
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -153.9803390821111
.. >>>>> [ RES MEM : 3.344711 GB ] [ VIRT MEM : 8.728035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.228841 s ] [ CPU TIME: 4938.687937 s ] <<<<< ..
* Number of generators 21670
.. >>>>> [ RES MEM : 3.344711 GB ] [ VIRT MEM : 8.728035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.229176 s ] [ CPU TIME: 4938.712307 s ] <<<<< ..
* Number of selectors 21670
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 22684
* Number of fragmented tasks 507
* Number of threads for PT2 72
* Memory (Gb) 0.2438353780657053
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2221600671 0.307E-03 0.9294768766 0.0717078106 14.6951
15 -154.2224055888 0.331E-03 0.9315662964 0.0717136017 16.0061
========== ================= =========== =============== =============== =================
n_d = 21692
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.584370 GB ] [ VIRT MEM : 8.946648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.299018 s ] [ CPU TIME: 6152.703893 s ] <<<<< ..
* Number of generators 21670
.. >>>>> [ RES MEM : 3.584370 GB ] [ VIRT MEM : 8.946648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.299365 s ] [ CPU TIME: 6152.729350 s ] <<<<< ..
* Number of selectors 21670
* 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 0.5865146544013495
Summary at N_det = 21692
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.98033908
# PT2 -0.24202851 0.00032304
# rPT2 -0.22583418 0.00030142
#
# E+PT2 -154.22236759 0.00032304
# E+rPT2 -154.20617327 0.00030142
# ============ =============================
N_det = 21692
N_states = 1
N_sop = 4511
* State 1
< S^2 > = 3.431283793518183E-011
E = -153.980339082111
Variance = 0.931248809603644
PT norm = 0.267785231333120
PT2 = -0.242028512055261
rPT2 = -0.225834184313582
E+PT2 = -154.222367594166 +/- 3.230393082427795E-004
E+rPT2 = -154.206173266425 +/- 3.014244811849879E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.683994492638
Vee = 148.484768991188
Vecp = 0.000000000000000E+000
T = 153.695416612387
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2794 -154.24807941
-0.3257 -154.24898782
-0.3620 -154.24909944
-0.3903 -154.24843821
-0.4107 -154.24856880
-0.4262 -154.24957785
-0.4375 -154.25055666
=========== ===================
* Number of unique alpha determinants 7750
* Number of unique beta determinants 7750
.. >>>>> [ RES MEM : 3.586109 GB ] [ VIRT MEM : 8.946648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.794112 s ] [ CPU TIME: 6187.937028 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 43385
* Number of threads for diagonalization 72
* Memory(Gb) 0.8055661246180534E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9803470498 0.000004 0.228E-01
2 -154.0470556665 0.000002 0.126E-02
3 -154.0477874828 0.000001 0.837E-04
4 -154.0478892750 0.000000 0.370E-05
5 -154.0478963799 0.000000 0.155E-06
6 -154.0478967085 0.000000 0.702E-08
7 -154.0478967229 0.000000 0.466E-09
8 -154.0478967239 0.000000 0.262E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.625805 GB ] [ VIRT MEM : 9.000660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.525063 s ] [ CPU TIME: 6312.252608 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.608551 GB ] [ VIRT MEM : 8.971355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.527594 s ] [ CPU TIME: 6312.435012 s ] <<<<< ..
* Energy of state 1 -154.0478967238523
* S^2 of state 1 0.7670149105196512E-11
* Saved determinants 43385
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.593979 GB ] [ VIRT MEM : 8.951820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.323822 s ] [ CPU TIME: 6350.967978 s ] <<<<< ..
* Number of generators 43340
.. >>>>> [ RES MEM : 3.593979 GB ] [ VIRT MEM : 8.951820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.324203 s ] [ CPU TIME: 6350.995921 s ] <<<<< ..
* Number of selectors 43340
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.0478967238523
.. >>>>> [ RES MEM : 3.598862 GB ] [ VIRT MEM : 8.957001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.343285 s ] [ CPU TIME: 6352.363557 s ] <<<<< ..
* Number of generators 43340
.. >>>>> [ RES MEM : 3.598862 GB ] [ VIRT MEM : 8.957001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.343675 s ] [ CPU TIME: 6352.392784 s ] <<<<< ..
* Number of selectors 43340
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 56206
* Number of fragmented tasks 10511
* Number of threads for PT2 72
* Memory (Gb) 0.4788527108728886
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2259370959 0.114E-02 0.7487923261 0.0481217696 18.0451
12 -154.2263592875 0.475E-03 0.7530327970 0.0481270275 19.5700
13 -154.2260434212 0.434E-03 0.7515189585 0.0480536915 20.6300
14 -154.2260790306 0.403E-03 0.7514489755 0.0480679685 21.8691
15 -154.2261640290 0.385E-03 0.7519442313 0.0480794490 23.0354
18 -154.2261789322 0.323E-03 0.7518727144 0.0480836081 24.9061
20 -154.2260066949 0.287E-03 0.7507742947 0.0480601537 27.2452
========== ================= =========== =============== =============== =================
n_d = 43385
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.009243 GB ] [ VIRT MEM : 9.315456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.827097 s ] [ CPU TIME: 8308.075295 s ] <<<<< ..
* Number of generators 43340
.. >>>>> [ RES MEM : 4.009243 GB ] [ VIRT MEM : 9.315456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.827447 s ] [ CPU TIME: 8308.100447 s ] <<<<< ..
* Number of selectors 43340
* 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 0.6953441922852139
Summary at N_det = 43385
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.04789672
# PT2 -0.17811918 0.00027333
# rPT2 -0.16995130 0.00026080
#
# E+PT2 -154.22601590 0.00027333
# E+rPT2 -154.21784803 0.00026080
# ============ =============================
N_det = 43385
N_states = 1
N_sop = 8752
* State 1
< S^2 > = 7.670149105196512E-012
E = -154.047896723852
Variance = 0.750811221080991
PT norm = 0.219226070503693
PT2 = -0.178119176188428
rPT2 = -0.169951304594959
E+PT2 = -154.226015900041 +/- 2.733288319444614E-004
E+rPT2 = -154.217848028447 +/- 2.607950057170513E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.758293870081
Vee = 148.418331591532
Vecp = 0.000000000000000E+000
T = 153.768595747745
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2258 -154.25335338
-0.2794 -154.25121668
-0.3257 -154.25077252
-0.3620 -154.25047822
-0.3903 -154.24990526
-0.4107 -154.24982242
-0.4262 -154.25032527
=========== ===================
* Number of unique alpha determinants 14518
* Number of unique beta determinants 14518
.. >>>>> [ RES MEM : 4.015884 GB ] [ VIRT MEM : 9.315456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.654689 s ] [ CPU TIME: 8366.735076 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 86773
* Number of threads for diagonalization 72
* Memory(Gb) 0.1580916456878185
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0478980046 0.000001 0.183E-01
2 -154.1064410159 0.000001 0.868E-03
3 -154.1070268936 0.000000 0.626E-04
4 -154.1071055220 0.000000 0.145E-05
5 -154.1071084984 0.000000 0.576E-07
6 -154.1071086170 0.000000 0.259E-08
7 -154.1071086221 0.000000 0.109E-09
8 -154.1071086223 0.000000 0.478E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.089134 GB ] [ VIRT MEM : 9.423470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.744682 s ] [ CPU TIME: 8804.080230 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.054218 GB ] [ VIRT MEM : 9.364868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.749606 s ] [ CPU TIME: 8804.434784 s ] <<<<< ..
* Energy of state 1 -154.1071086223108
* S^2 of state 1 0.5696126193546406E-11
* Saved determinants 86773
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.019676 GB ] [ VIRT MEM : 9.325802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.270214 s ] [ CPU TIME: 8863.913872 s ] <<<<< ..
* Number of generators 86685
.. >>>>> [ RES MEM : 4.019676 GB ] [ VIRT MEM : 9.325802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.270726 s ] [ CPU TIME: 8863.951225 s ] <<<<< ..
* Number of selectors 86685
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -154.1071086223108
.. >>>>> [ RES MEM : 4.030693 GB ] [ VIRT MEM : 9.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.302894 s ] [ CPU TIME: 8866.260686 s ] <<<<< ..
* Number of generators 86685
.. >>>>> [ RES MEM : 4.030693 GB ] [ VIRT MEM : 9.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 137.303390 s ] [ CPU TIME: 8866.296685 s ] <<<<< ..
* Number of selectors 86685
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 126405
* Number of fragmented tasks 16701
* Number of threads for PT2 72
* Memory (Gb) 0.9489091185852885
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2303305378 0.110E-02 0.5730666645 0.0298818182 19.7879
7 -154.2301848845 0.104E-02 0.5739023221 0.0297849868 23.1913
8 -154.2302689882 0.834E-03 0.5755382602 0.0297577694 28.4537
12 -154.2304777452 0.635E-03 0.5773067155 0.0297708368 31.0143
13 -154.2304560377 0.583E-03 0.5766647336 0.0297940467 34.4067
14 -154.2305856317 0.555E-03 0.5773134408 0.0298202316 38.7925
19 -154.2307579370 0.402E-03 0.5781647018 0.0298610297 42.2164
21 -154.2305973109 0.394E-03 0.5775007719 0.0298234218 47.4329
24 -154.2305539123 0.383E-03 0.5771557519 0.0298216487 51.3533
28 -154.2308131525 0.371E-03 0.5786949453 0.0298700181 58.8968
30 -154.2308202940 0.387E-03 0.5786555900 0.0298704154 60.3943
34 -154.2306604802 0.374E-03 0.5774858537 0.0298596459 62.7052
35 -154.2307082681 0.366E-03 0.5776322042 0.0298727766 68.7230
40 -154.2308904583 0.303E-03 0.5786008426 0.0299117519 70.2793
41 -154.2309006941 0.296E-03 0.5786642362 0.0299123465 72.7083
42 -154.2309382200 0.291E-03 0.5788024994 0.0299224247 73.7663
43 -154.2309780337 0.287E-03 0.5790707062 0.0299284484 75.0065
45 -154.2310134692 0.277E-03 0.5792683654 0.0299338396 76.7447
47 -154.2309411692 0.274E-03 0.5788159386 0.0299221457 79.6773
48 -154.2309851537 0.270E-03 0.5791808680 0.0299277593 83.5151
52 -154.2310528721 0.256E-03 0.5799211306 0.0299271972 86.2032
54 -154.2310421871 0.248E-03 0.5797983452 0.0299278342 88.0263
56 -154.2310099161 0.241E-03 0.5796458129 0.0299209623 94.6323
62 -154.2310179478 0.251E-03 0.5797185922 0.0299232926 99.9727
========== ================= =========== =============== =============== =================
n_d = 86773
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.855095 GB ] [ VIRT MEM : 10.068798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.149795 s ] [ CPU TIME: 16051.152087 s ] <<<<< ..
* Number of generators 86685
.. >>>>> [ RES MEM : 4.855095 GB ] [ VIRT MEM : 10.068798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.150289 s ] [ CPU TIME: 16051.186683 s ] <<<<< ..
* Number of selectors 86685
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7879036264198536
Summary at N_det = 86773
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10710862
# PT2 -0.12395961 0.00021899
# rPT2 -0.12035721 0.00021263
#
# E+PT2 -154.23106823 0.00021899
# E+rPT2 -154.22746583 0.00021263
# ============ =============================
N_det = 86773
N_states = 1
N_sop = 17160
* State 1
< S^2 > = 5.696126193546406E-012
E = -154.107108622311
Variance = 0.580089834107002
PT norm = 0.173005471100260
PT2 = -0.123959609411487
rPT2 = -0.120357210615102
E+PT2 = -154.231068231722 +/- 2.189908459054854E-004
E+rPT2 = -154.227465832926 +/- 2.126267377620784E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.836362282000
Vee = 148.385446933335
Vecp = 0.000000000000000E+000
T = 153.820336919402
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1700 -154.25080676
-0.2258 -154.25191900
-0.2794 -154.25125436
-0.3257 -154.25099691
-0.3620 -154.25078776
-0.3903 -154.25039916
-0.4107 -154.25030436
=========== ===================
* Number of unique beta determinants 28593
* Number of unique alpha determinants 28593
.. >>>>> [ RES MEM : 4.860096 GB ] [ VIRT MEM : 10.063377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241.274724 s ] [ CPU TIME: 16275.040403 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 173551
* Number of threads for diagonalization 72
* Memory(Gb) 0.3147566542029381
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1071091300 0.000000 0.107E-01
2 -154.1428098972 0.000001 0.273E-03
3 -154.1431263109 0.000000 0.492E-04
4 -154.1431637694 0.000000 0.867E-06
5 -154.1431654487 0.000000 0.362E-07
6 -154.1431655149 0.000000 0.157E-08
7 -154.1431655181 0.000000 0.677E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.999020 GB ] [ VIRT MEM : 10.257725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.494430 s ] [ CPU TIME: 17721.783060 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.936977 GB ] [ VIRT MEM : 10.141018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 261.502497 s ] [ CPU TIME: 17722.364031 s ] <<<<< ..
* Energy of state 1 -154.1431655180866
* S^2 of state 1 0.2830069176480470E-10
* Saved determinants 173551
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.862774 GB ] [ VIRT MEM : 10.063377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.636708 s ] [ CPU TIME: 17781.740353 s ] <<<<< ..
* Number of generators 173065
.. >>>>> [ RES MEM : 4.862774 GB ] [ VIRT MEM : 10.063377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.637421 s ] [ CPU TIME: 17781.792206 s ] <<<<< ..
* Number of selectors 173065
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.1431655180866
.. >>>>> [ RES MEM : 4.877838 GB ] [ VIRT MEM : 10.078896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.702359 s ] [ CPU TIME: 17786.455235 s ] <<<<< ..
* Number of generators 173065
.. >>>>> [ RES MEM : 4.877838 GB ] [ VIRT MEM : 10.078896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 263.703029 s ] [ CPU TIME: 17786.504368 s ] <<<<< ..
* Number of selectors 173065
* Number of comb teeth 100
* pt2_n_tasks_max 18
* Number of tasks 257180
* Number of fragmented tasks 22303
* Number of threads for PT2 72
* Memory (Gb) 1.889071921072900
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2362732841 0.396E-03 0.4818482546 0.0198354453 25.9526
4 -154.2360783793 0.579E-03 0.4812674341 0.0197738144 36.9478
6 -154.2358716841 0.367E-03 0.4782580359 0.0198379895 40.0322
8 -154.2356756431 0.599E-03 0.4760521531 0.0198455894 42.9066
9 -154.2359151745 0.581E-03 0.4778088720 0.0198734604 50.1447
11 -154.2358238786 0.587E-03 0.4775355293 0.0198448568 51.5161
13 -154.2356941825 0.548E-03 0.4768423159 0.0198121108 55.8899
14 -154.2356705642 0.507E-03 0.4766342586 0.0198092338 60.7886
17 -154.2357061901 0.513E-03 0.4775154616 0.0197934528 64.4823
18 -154.2357988199 0.470E-03 0.4777300986 0.0198275366 68.0750
19 -154.2356979254 0.456E-03 0.4766321019 0.0198248937 77.3071
23 -154.2357454646 0.421E-03 0.4771587677 0.0198293432 79.7676
24 -154.2355886979 0.433E-03 0.4760323201 0.0198052193 82.0517
26 -154.2357516067 0.423E-03 0.4767705964 0.0198410157 84.9346
27 -154.2357845526 0.408E-03 0.4769657440 0.0198483168 90.7981
29 -154.2358032931 0.383E-03 0.4775219634 0.0198391079 95.6516
32 -154.2359773619 0.366E-03 0.4790178683 0.0198555890 101.1786
33 -154.2359541841 0.356E-03 0.4789740128 0.0198443203 102.2118
34 -154.2357799164 0.372E-03 0.4782596190 0.0198036035 108.5123
35 -154.2357497986 0.363E-03 0.4781910065 0.0197950154 113.8532
40 -154.2357197813 0.298E-03 0.4779760806 0.0197867604 116.1755
41 -154.2357438521 0.292E-03 0.4780573912 0.0197931940 123.0626
42 -154.2358186108 0.294E-03 0.4783965259 0.0198097796 127.0862
47 -154.2360034523 0.259E-03 0.4791550322 0.0198596813 134.5664
49 -154.2360519929 0.259E-03 0.4794172831 0.0198708141 136.5736
50 -154.2360439251 0.254E-03 0.4793143038 0.0198719799 140.9295
51 -154.2360983534 0.254E-03 0.4795887589 0.0198823753 143.5946
53 -154.2360953334 0.249E-03 0.4797914511 0.0198738446 145.6196
55 -154.2360903898 0.240E-03 0.4798316155 0.0198695586 147.2097
58 -154.2360681521 0.217E-03 0.4798041243 0.0198599612 153.1054
61 -154.2360590120 0.208E-03 0.4798080799 0.0198573826 155.4576
62 -154.2360648008 0.204E-03 0.4799207093 0.0198554188 156.6688
63 -154.2360707896 0.201E-03 0.4800478707 0.0198533409 161.6976
68 -154.2360907578 0.183E-03 0.4800386387 0.0198611755 165.0060
70 -154.2361050813 0.178E-03 0.4799740856 0.0198685466 166.8755
71 -154.2360782730 0.177E-03 0.4797059300 0.0198668095 170.9994
73 -154.2360819654 0.173E-03 0.4797986963 0.0198644790 172.9377
76 -154.2361440532 0.181E-03 0.4802813127 0.0198726069 175.8858
78 -154.2360661353 0.185E-03 0.4797547151 0.0198607646 181.4745
========== ================= =========== =============== =============== =================
n_d = 173551
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.763344 GB ] [ VIRT MEM : 10.732567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.941934 s ] [ CPU TIME: 30792.147719 s ] <<<<< ..
* Number of generators 173065
.. >>>>> [ RES MEM : 5.763344 GB ] [ VIRT MEM : 10.732567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.943300 s ] [ CPU TIME: 30792.244515 s ] <<<<< ..
* Number of selectors 173065
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8413747709103028
Summary at N_det = 173551
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14316552
# PT2 -0.09290062 0.00018518
# rPT2 -0.09109147 0.00018158
#
# E+PT2 -154.23606614 0.00018518
# E+rPT2 -154.23425699 0.00018158
# ============ =============================
N_det = 173551
N_states = 1
N_sop = 33286
* State 1
< S^2 > = 2.830069176480470E-011
E = -154.143165518087
Variance = 0.479754715086474
PT norm = 0.140928225119037
PT2 = -9.290061718766271E-002
rPT2 = -9.109147092337913E-002
E+PT2 = -154.236066135274 +/- 1.851833356163889E-004
E+rPT2 = -154.234256989010 +/- 1.815770760458933E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.865207697508
Vee = 148.352108592851
Vecp = 0.000000000000000E+000
T = 153.846463779618
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1204 -154.25539489
-0.1700 -154.25278704
-0.2258 -154.25275462
-0.2794 -154.25211632
-0.3257 -154.25179320
-0.3620 -154.25154991
-0.3903 -154.25120703
=========== ===================
* Number of unique beta determinants 57096
* Number of unique alpha determinants 57096
.. >>>>> [ RES MEM : 5.837391 GB ] [ VIRT MEM : 10.803509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.725391 s ] [ CPU TIME: 31278.836271 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 347106
* Number of threads for diagonalization 72
* Memory(Gb) 0.6291281618177891
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1431655595 0.000000 0.329E-02
2 -154.1541978601 0.000000 0.197E-03
3 -154.1544286342 0.000000 0.252E-04
4 -154.1544704006 0.000000 0.854E-05
5 -154.1544796196 0.000000 0.199E-06
6 -154.1544800777 0.000000 0.142E-07
7 -154.1544801081 0.000000 0.883E-09
8 -154.1544801100 0.000000 0.587E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.129513 GB ] [ VIRT MEM : 11.253773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.851078 s ] [ CPU TIME: 34903.376291 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.834755 GB ] [ VIRT MEM : 10.865578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.909787 s ] [ CPU TIME: 34907.593495 s ] <<<<< ..
* Energy of state 1 -154.1544801099860
* S^2 of state 1 0.1294514877617970E-09
* Saved determinants 347106
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.837204 GB ] [ VIRT MEM : 10.865578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 508.555696 s ] [ CPU TIME: 35020.488393 s ] <<<<< ..
* Number of generators 343266
.. >>>>> [ RES MEM : 5.837204 GB ] [ VIRT MEM : 10.865578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 508.556787 s ] [ CPU TIME: 35020.566309 s ] <<<<< ..
* Number of selectors 343266
* Number of comb teeth 100
* pt2_n_tasks_max 35
* PT2 Energy denominator -154.1544801099860
.. >>>>> [ RES MEM : 5.883526 GB ] [ VIRT MEM : 10.912212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 508.762688 s ] [ CPU TIME: 35035.147771 s ] <<<<< ..
* Number of generators 343266
.. >>>>> [ RES MEM : 5.883526 GB ] [ VIRT MEM : 10.912212 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 508.764762 s ] [ CPU TIME: 35035.295331 s ] <<<<< ..
* Number of selectors 343266
* Number of comb teeth 100
* pt2_n_tasks_max 35
* Number of tasks 479480
* Number of fragmented tasks 24491
* Number of threads for PT2 72
* Memory (Gb) 3.769280641600490
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2380035678 0.144E-02 0.4559226228 0.0166524128 52.2974
4 -154.2388023974 0.134E-02 0.4561482697 0.0169601352 71.3233
9 -154.2389449874 0.788E-03 0.4544137039 0.0170802073 83.0864
12 -154.2386688060 0.677E-03 0.4530465227 0.0170172076 93.1593
13 -154.2383801838 0.688E-03 0.4510633846 0.0169655204 98.5262
15 -154.2385277307 0.621E-03 0.4517451219 0.0169903994 100.1649
16 -154.2386313089 0.551E-03 0.4520103648 0.0170273896 102.5163
18 -154.2388931371 0.523E-03 0.4540075703 0.0170583507 110.0780
19 -154.2387166874 0.526E-03 0.4530144332 0.0170270571 127.4903
25 -154.2390271112 0.450E-03 0.4557005385 0.0170601725 132.8753
27 -154.2389560033 0.424E-03 0.4554586828 0.0170389448 138.0583
28 -154.2389912118 0.410E-03 0.4552720173 0.0170592389 146.0093
29 -154.2389058119 0.404E-03 0.4546351166 0.0170458125 152.7181
32 -154.2386810794 0.359E-03 0.4532344456 0.0170036791 162.8627
33 -154.2386799897 0.348E-03 0.4529500791 0.0170106029 167.4974
35 -154.2388146954 0.342E-03 0.4538640521 0.0170308745 175.3685
37 -154.2388005572 0.326E-03 0.4535636791 0.0170368998 180.7873
39 -154.2387860995 0.312E-03 0.4535576019 0.0170300528 182.7903
41 -154.2387337602 0.319E-03 0.4531804316 0.0170217847 201.6283
45 -154.2388044959 0.285E-03 0.4531714410 0.0170551264 214.3263
50 -154.2387151720 0.241E-03 0.4521102273 0.0170547110 215.9233
51 -154.2387253428 0.237E-03 0.4521812221 0.0170554114 233.3823
62 -154.2388068428 0.211E-03 0.4531605048 0.0170582219 244.3371
63 -154.2388193011 0.208E-03 0.4531085434 0.0170640212 249.0553
68 -154.2386297097 0.204E-03 0.4517398554 0.0170379178 250.1584
70 -154.2386252580 0.202E-03 0.4515008274 0.0170444458 255.4413
71 -154.2386835129 0.207E-03 0.4518558965 0.0170534761 264.5358
75 -154.2387086792 0.207E-03 0.4519129696 0.0170635633 267.0623
76 -154.2386814249 0.206E-03 0.4518349378 0.0170559236 271.5689
77 -154.2387039922 0.205E-03 0.4518633774 0.0170634040 273.3963
79 -154.2386759648 0.202E-03 0.4518224629 0.0170555353 276.9653
80 -154.2386612106 0.200E-03 0.4517147275 0.0170523291 280.3161
84 -154.2387373866 0.196E-03 0.4521213855 0.0170672811 290.0623
86 -154.2387681287 0.192E-03 0.4523724247 0.0170691978 293.3913
87 -154.2387577127 0.191E-03 0.4523762031 0.0170654800 299.6539
91 -154.2387519437 0.191E-03 0.4523742428 0.0170632715 309.2333
94 -154.2387306108 0.185E-03 0.4521808487 0.0170621815 310.5063
96 -154.2387950684 0.188E-03 0.4527066460 0.0170705980 316.4209
98 -154.2387621311 0.178E-03 0.4524398967 0.0170674253 319.7385
101 -154.2387707089 0.173E-03 0.4523969804 0.0170719159 320.7693
104 -154.2387327528 0.173E-03 0.4521300952 0.0170655524 325.5243
105 -154.2387445517 0.172E-03 0.4522645601 0.0170660388 334.5412
110 -154.2387145977 0.176E-03 0.4522925832 0.0170538480 339.0244
113 -154.2386707848 0.174E-03 0.4519348825 0.0170486815 353.8519
121 -154.2386211042 0.171E-03 0.4517504783 0.0170393850 356.8153
123 -154.2386473243 0.170E-03 0.4518733833 0.0170445606 381.3178
134 -154.2386592551 0.159E-03 0.4519347908 0.0170470689 384.6893
135 -154.2386724049 0.158E-03 0.4520210113 0.0170493673 386.4852
137 -154.2386555449 0.157E-03 0.4519155605 0.0170461063 399.5241
145 -154.2387216953 0.151E-03 0.4520678374 0.0170642241 401.2650
146 -154.2387289592 0.150E-03 0.4521244792 0.0170646842 406.3572
148 -154.2387182662 0.148E-03 0.4520722556 0.0170618766 408.6712
========== ================= =========== =============== =============== =================
n_d = 347106
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.972351 GB ] [ VIRT MEM : 10.600494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 919.060891 s ] [ CPU TIME: 64335.094629 s ] <<<<< ..
* Number of generators 343266
.. >>>>> [ RES MEM : 5.972351 GB ] [ VIRT MEM : 10.600494 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 919.062042 s ] [ CPU TIME: 64335.175420 s ] <<<<< ..
* Number of selectors 343266
* Number of comb teeth 100
* pt2_n_tasks_max 35
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8565438964430628
Summary at N_det = 347106
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15448011
# PT2 -0.08422940 0.00014606
# rPT2 -0.08281657 0.00014361
#
# E+PT2 -154.23870951 0.00014606
# E+rPT2 -154.23729668 0.00014361
# ============ =============================
N_det = 347106
N_states = 1
N_sop = 55525
* State 1
< S^2 > = 1.294514877617970E-010
E = -154.154480109986
Variance = 0.452045254033086
PT norm = 0.130612708880814
PT2 = -8.422939840678148E-002
rPT2 = -8.281657417573771E-002
E+PT2 = -154.238709508393 +/- 1.460594891059651E-004
E+rPT2 = -154.237296684162 +/- 1.436095560744338E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.858642486378
Vee = 148.328071790983
Vecp = 0.000000000000000E+000
T = 153.852620778457
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0911 -154.26771847
-0.1204 -154.25792334
-0.1700 -154.25453340
-0.2258 -154.25394742
-0.2794 -154.25319277
-0.3257 -154.25277997
-0.3620 -154.25248461
=========== ===================
* Number of unique beta determinants 105578
* Number of unique alpha determinants 105578
.. >>>>> [ RES MEM : 6.202152 GB ] [ VIRT MEM : 10.854961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 932.231901 s ] [ CPU TIME: 65274.247507 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 694278
* Number of threads for diagonalization 72
* Memory(Gb) 1.232772182673216
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1544801101 0.000000 0.111E-02
2 -154.1583571918 0.000000 0.184E-03
3 -154.1585286756 0.000000 0.408E-04
4 -154.1585974761 0.000000 0.138E-04
5 -154.1586193213 0.000000 0.849E-06
6 -154.1586215928 0.000000 0.130E-06
7 -154.1586218245 0.000000 0.972E-08
8 -154.1586218450 0.000000 0.829E-09
9 -154.1586218467 0.000000 0.786E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.811504 GB ] [ VIRT MEM : 11.618900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1045.483864 s ] [ CPU TIME: 73163.121791 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.190845 GB ] [ VIRT MEM : 10.842522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1045.571912 s ] [ CPU TIME: 73167.632328 s ] <<<<< ..
* Energy of state 1 -154.1586218467212
* S^2 of state 1 0.4388699063676957E-09
* Saved determinants 694278
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.160530 GB ] [ VIRT MEM : 10.809898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1053.725782 s ] [ CPU TIME: 73304.126220 s ] <<<<< ..
* Number of generators 680392
.. >>>>> [ RES MEM : 6.160530 GB ] [ VIRT MEM : 10.809898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1053.727666 s ] [ CPU TIME: 73304.259980 s ] <<<<< ..
* Number of selectors 680392
* Number of comb teeth 100
* pt2_n_tasks_max 69
* PT2 Energy denominator -154.1586218467212
.. >>>>> [ RES MEM : 6.246273 GB ] [ VIRT MEM : 10.895386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1054.149790 s ] [ CPU TIME: 73334.156625 s ] <<<<< ..
* Number of generators 680392
.. >>>>> [ RES MEM : 6.246273 GB ] [ VIRT MEM : 10.895386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1054.151611 s ] [ CPU TIME: 73334.286110 s ] <<<<< ..
* Number of selectors 680392
* Number of comb teeth 100
* pt2_n_tasks_max 69
* Number of tasks 939055
* Number of fragmented tasks 25510
* Number of threads for PT2 72
* Memory (Gb) 7.530279166400432
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2405217676 0.942E-03 0.4475569692 0.0162194571 98.0779
5 -154.2400942186 0.542E-03 0.4439750734 0.0161807297 112.1524
6 -154.2395362742 0.732E-03 0.4405031172 0.0160877377 121.9071
7 -154.2400806636 0.836E-03 0.4431682480 0.0161980354 127.5993
9 -154.2394378048 0.840E-03 0.4392490942 0.0160777051 138.2131
11 -154.2393794113 0.688E-03 0.4380641274 0.0160848115 163.3371
14 -154.2396458616 0.551E-03 0.4400513051 0.0161176531 165.4846
15 -154.2397288779 0.520E-03 0.4412373471 0.0161130034 174.3954
17 -154.2397906026 0.471E-03 0.4412954100 0.0161322626 185.4971
18 -154.2398199989 0.445E-03 0.4415921258 0.0161344286 187.0455
19 -154.2397910286 0.421E-03 0.4415153925 0.0161259547 196.7901
20 -154.2397809743 0.399E-03 0.4417379116 0.0161148457 199.3881
22 -154.2397191298 0.386E-03 0.4417612656 0.0160886859 204.5124
23 -154.2397202865 0.368E-03 0.4417266749 0.0160884031 215.9772
24 -154.2396660647 0.357E-03 0.4411984458 0.0160880080 227.0652
26 -154.2394428785 0.366E-03 0.4395783296 0.0160572070 229.6111
27 -154.2395441754 0.327E-03 0.4401513562 0.0160797757 248.4629
29 -154.2395782295 0.305E-03 0.4398575858 0.0161071157 254.0041
30 -154.2397069990 0.321E-03 0.4403259950 0.0161436342 277.5791
34 -154.2396381924 0.275E-03 0.4396511231 0.0161424225 285.6991
35 -154.2396425149 0.267E-03 0.4395578925 0.0161486452 296.0811
39 -154.2396633097 0.248E-03 0.4402144108 0.0161333663 301.2071
40 -154.2397167613 0.248E-03 0.4407552313 0.0161344362 312.5421
41 -154.2397324192 0.242E-03 0.4407226015 0.0161421020 320.9532
42 -154.2396848990 0.241E-03 0.4405632747 0.0161302257 330.6761
43 -154.2397703949 0.250E-03 0.4408792147 0.0161535858 332.5591
44 -154.2398520188 0.258E-03 0.4417289047 0.0161567753 338.8511
46 -154.2399324591 0.309E-03 0.4419214775 0.0161850879 340.8051
47 -154.2399251071 0.303E-03 0.4419968061 0.0161803761 342.1571
48 -154.2399976708 0.305E-03 0.4424446120 0.0161947313 351.7401
49 -154.2400227294 0.323E-03 0.4425951013 0.0162003638 361.6151
51 -154.2400732525 0.314E-03 0.4428021221 0.0162123886 367.0085
53 -154.2400740920 0.302E-03 0.4427207683 0.0162149159 373.4071
54 -154.2400856277 0.297E-03 0.4427062050 0.0162204709 383.6937
58 -154.2401015486 0.282E-03 0.4428233798 0.0162224332 391.9101
60 -154.2402141081 0.268E-03 0.4433771476 0.0162446329 410.4471
68 -154.2401519318 0.259E-03 0.4429904558 0.0162352342 414.7391
69 -154.2401782570 0.256E-03 0.4433097108 0.0162340291 425.4761
70 -154.2402100230 0.254E-03 0.4434393054 0.0162401465 428.7509
71 -154.2401913217 0.252E-03 0.4432884786 0.0162374341 438.5891
74 -154.2403018612 0.259E-03 0.4439949066 0.0162554143 446.2641
75 -154.2402985013 0.255E-03 0.4438352017 0.0162593904 451.0902
79 -154.2403303998 0.242E-03 0.4438265689 0.0162728247 461.7261
80 -154.2403417522 0.239E-03 0.4438412716 0.0162760909 464.5383
81 -154.2403133648 0.238E-03 0.4436954175 0.0162699526 467.6271
82 -154.2403164736 0.235E-03 0.4437571337 0.0162685355 470.8511
84 -154.2403118305 0.233E-03 0.4437387765 0.0162675700 482.0361
86 -154.2402848052 0.208E-03 0.4436593031 0.0162596888 487.4351
87 -154.2402878794 0.205E-03 0.4436177808 0.0162616388 496.8431
90 -154.2402500300 0.205E-03 0.4434510824 0.0162534718 498.2301
91 -154.2402360469 0.203E-03 0.4433520830 0.0162520778 518.4146
97 -154.2402459953 0.188E-03 0.4430853693 0.0162640206 539.7948
105 -154.2402767438 0.198E-03 0.4431386398 0.0162738502 566.9661
114 -154.2402917558 0.181E-03 0.4430963247 0.0162840388 571.6851
115 -154.2402761017 0.180E-03 0.4429954536 0.0162808842 574.9511
118 -154.2402870007 0.176E-03 0.4430890937 0.0162824377 590.1771
123 -154.2402664542 0.174E-03 0.4428511923 0.0162819423 613.3281
131 -154.2402084263 0.165E-03 0.4425915515 0.0162696593 616.5451
132 -154.2402207127 0.164E-03 0.4426749037 0.0162717184 618.0251
133 -154.2402178602 0.163E-03 0.4426156854 0.0162728208 621.7352
134 -154.2401969732 0.163E-03 0.4425107805 0.0162685339 624.7991
137 -154.2401942813 0.160E-03 0.4424077058 0.0162699949 638.9159
142 -154.2402862823 0.152E-03 0.4430863590 0.0162817561 650.3462
145 -154.2402911060 0.149E-03 0.4431411640 0.0162818108 654.0950
146 -154.2403080935 0.149E-03 0.4432161258 0.0162858879 657.5775
149 -154.2403119580 0.148E-03 0.4432355037 0.0162868141 663.1329
150 -154.2403199375 0.147E-03 0.4432332918 0.0162894296 664.8713
========== ================= =========== =============== =============== =================
n_d = 694278
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.791939 GB ] [ VIRT MEM : 10.988770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1722.141650 s ] [ CPU TIME: 120954.852638 s ] <<<<< ..
* Number of generators 680392
.. >>>>> [ RES MEM : 6.791939 GB ] [ VIRT MEM : 10.988770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1722.143455 s ] [ CPU TIME: 120954.982783 s ] <<<<< ..
* Number of selectors 680392
* Number of comb teeth 100
* pt2_n_tasks_max 69
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8611618159455811
Summary at N_det = 694278
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15862185
# PT2 -0.08169809 0.00014745
# rPT2 -0.08038861 0.00014509
#
# E+PT2 -154.24031994 0.00014745
# E+rPT2 -154.23901045 0.00014509
# ============ =============================
N_det = 694278
N_states = 1
N_sop = 83517
* State 1
< S^2 > = 4.388699063676957E-010
E = -154.158621846721
Variance = 0.443233291792808
PT norm = 0.127630049771208
PT2 = -8.169809075499987E-002
rPT2 = -8.038860621307989E-002
E+PT2 = -154.240319937476 +/- 1.474488432336542E-004
E+rPT2 = -154.239010452934 +/- 1.450854834641159E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.856643694115
Vee = 148.316784208119
Vecp = 0.000000000000000E+000
T = 153.857767832323
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0828 -154.29575234
-0.0911 -154.27283462
-0.1204 -154.26015085
-0.1700 -154.25603981
-0.2258 -154.25508424
-0.2794 -154.25421668
-0.3257 -154.25372976
=========== ===================
* Number of unique beta determinants 189789
* Number of unique alpha determinants 189789
.. >>>>> [ RES MEM : 7.180077 GB ] [ VIRT MEM : 11.609241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1752.151710 s ] [ CPU TIME: 123070.720308 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1388561
* Number of threads for diagonalization 72
* Memory(Gb) 2.402304984629154
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1586218487 0.000000 0.872E-03
2 -154.1618835396 0.000000 0.182E-03
3 -154.1620581574 0.000000 0.463E-04
4 -154.1621518444 0.000000 0.215E-04
5 -154.1621915780 0.000000 0.237E-05
6 -154.1621983696 0.000000 0.515E-06
7 -154.1621991833 0.000000 0.303E-07
8 -154.1621992530 0.000000 0.279E-08
9 -154.1621992587 0.000000 0.169E-09
10 -154.1621992591 0.000000 0.116E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.615818 GB ] [ VIRT MEM : 12.268333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2038.098937 s ] [ CPU TIME: 143016.149680 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.312416 GB ] [ VIRT MEM : 10.715588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2038.275318 s ] [ CPU TIME: 143022.902568 s ] <<<<< ..
* Energy of state 1 -154.1621992590709
* S^2 of state 1 0.1462699444191883E-11
* Saved determinants 1388561
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.326546 GB ] [ VIRT MEM : 10.740089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2054.528718 s ] [ CPU TIME: 143261.464641 s ] <<<<< ..
* Number of generators 1354798
.. >>>>> [ RES MEM : 6.326546 GB ] [ VIRT MEM : 10.740089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2054.532017 s ] [ CPU TIME: 143261.698629 s ] <<<<< ..
* Number of selectors 1354798
* Number of comb teeth 100
* pt2_n_tasks_max 136
* PT2 Energy denominator -154.1621992590709
.. >>>>> [ RES MEM : 6.493191 GB ] [ VIRT MEM : 10.900856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2055.403754 s ] [ CPU TIME: 143321.455763 s ] <<<<< ..
* Number of generators 1354798
.. >>>>> [ RES MEM : 6.493191 GB ] [ VIRT MEM : 10.900856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2055.407006 s ] [ CPU TIME: 143321.686640 s ] <<<<< ..
* Number of selectors 1354798
* Number of comb teeth 100
* pt2_n_tasks_max 136
* Number of tasks 1791723
* Number of fragmented tasks 26705
* Number of threads for PT2 72
* Memory (Gb) 15.05158460684121
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2403860211 0.444E-03 0.4292799911 0.0153782397 250.3180
9 -154.2419906599 0.597E-03 0.4388143758 0.0156503008 276.7193
11 -154.2418107899 0.531E-03 0.4380194068 0.0156010565 279.6813
12 -154.2416177854 0.522E-03 0.4364254128 0.0155827201 299.0183
13 -154.2415216892 0.489E-03 0.4354815659 0.0155787941 311.7794
14 -154.2413238508 0.523E-03 0.4333172252 0.0155849962 321.4293
15 -154.2415680505 0.546E-03 0.4344595022 0.0156427929 368.1244
19 -154.2416494471 0.462E-03 0.4352316672 0.0156496279 385.0088
20 -154.2416960174 0.481E-03 0.4355921772 0.0156580975 407.8423
22 -154.2417240691 0.441E-03 0.4356973551 0.0156651408 408.9864
24 -154.2418872594 0.423E-03 0.4373657570 0.0156669051 416.3023
25 -154.2419217846 0.407E-03 0.4373124123 0.0156791695 421.9763
26 -154.2419735974 0.394E-03 0.4377695707 0.0156830152 434.9959
27 -154.2420616424 0.390E-03 0.4385771968 0.0156922290 460.6393
28 -154.2422996058 0.376E-03 0.4391777043 0.0157655885 489.0243
30 -154.2422329738 0.355E-03 0.4386859793 0.0157570322 511.5553
32 -154.2421941746 0.350E-03 0.4387580934 0.0157417198 525.5074
33 -154.2422676798 0.347E-03 0.4390551514 0.0157605918 526.8805
34 -154.2422385440 0.338E-03 0.4389654573 0.0157499004 552.0063
38 -154.2420531735 0.316E-03 0.4377854220 0.0157200346 555.1203
39 -154.2420292800 0.308E-03 0.4376589928 0.0157156615 584.2523
40 -154.2419393443 0.314E-03 0.4369708533 0.0157043308 588.6134
41 -154.2418758434 0.313E-03 0.4363643087 0.0157009948 605.1383
42 -154.2419348964 0.311E-03 0.4366674143 0.0157134626 610.4603
43 -154.2419506295 0.304E-03 0.4370204964 0.0157078813 634.0093
47 -154.2418395917 0.296E-03 0.4364145628 0.0156916050 651.8488
48 -154.2418377112 0.290E-03 0.4363657173 0.0156920386 660.3073
49 -154.2418603386 0.285E-03 0.4364910860 0.0156965577 668.1753
50 -154.2418315027 0.280E-03 0.4362820364 0.0156915406 680.4403
51 -154.2419191043 0.289E-03 0.4367737933 0.0157091806 682.7433
52 -154.2419073055 0.288E-03 0.4368171999 0.0157033132 686.6585
53 -154.2419095531 0.283E-03 0.4368222060 0.0157043358 708.8924
56 -154.2420007487 0.283E-03 0.4375514458 0.0157142757 715.5642
58 -154.2420943418 0.281E-03 0.4382817661 0.0157229618 727.6573
60 -154.2421488930 0.294E-03 0.4384243046 0.0157395998 732.7143
61 -154.2421442134 0.289E-03 0.4384152729 0.0157368617 743.6513
62 -154.2422149173 0.293E-03 0.4388366488 0.0157499054 754.5821
63 -154.2422474934 0.271E-03 0.4387977964 0.0157654610 756.7424
68 -154.2422264663 0.257E-03 0.4389777460 0.0157511101 759.0213
69 -154.2421937609 0.256E-03 0.4387208565 0.0157470485 769.1123
70 -154.2422472251 0.257E-03 0.4389906647 0.0157558576 775.1693
71 -154.2422445925 0.253E-03 0.4389131012 0.0157573986 797.2683
74 -154.2421811218 0.257E-03 0.4385081149 0.0157475658 824.7826
76 -154.2421971631 0.253E-03 0.4386641672 0.0157490615 852.0957
80 -154.2422303264 0.244E-03 0.4389786096 0.0157532819 865.1595
84 -154.2420867107 0.226E-03 0.4382388089 0.0157252759 888.2903
85 -154.2421256807 0.227E-03 0.4386188240 0.0157281013 890.1041
86 -154.2421161990 0.225E-03 0.4386140410 0.0157245795 902.8644
89 -154.2421112928 0.219E-03 0.4386688491 0.0157202560 910.1823
91 -154.2420618400 0.219E-03 0.4382609341 0.0157145689 938.3645
94 -154.2421601722 0.218E-03 0.4389528832 0.0157277169 940.8286
96 -154.2421564074 0.218E-03 0.4389323663 0.0157267357 950.7454
97 -154.2421632320 0.215E-03 0.4389938474 0.0157264863 959.6254
100 -154.2421742088 0.211E-03 0.4390339648 0.0157289157 963.1854
103 -154.2421165796 0.208E-03 0.4385937268 0.0157218755 988.4094
104 -154.2420994611 0.207E-03 0.4384858461 0.0157192171 1010.6814
105 -154.2421687091 0.201E-03 0.4388436183 0.0157324118 1013.7913
111 -154.2421767095 0.199E-03 0.4387953235 0.0157351037 1020.8123
113 -154.2421427030 0.197E-03 0.4385717440 0.0157299013 1032.8073
114 -154.2421208238 0.197E-03 0.4383998919 0.0157272556 1051.0613
117 -154.2421725730 0.196E-03 0.4387751709 0.0157348663 1061.5593
121 -154.2421079711 0.190E-03 0.4383901377 0.0157231893 1063.9026
123 -154.2420604247 0.190E-03 0.4380452257 0.0157164168 1081.7413
125 -154.2420285845 0.193E-03 0.4378134237 0.0157124729 1103.4034
126 -154.2420271735 0.192E-03 0.4378159483 0.0157119042 1125.7903
131 -154.2420424796 0.187E-03 0.4379548912 0.0157122595 1138.0687
132 -154.2420863695 0.191E-03 0.4382362309 0.0157197678 1148.0913
136 -154.2419656847 0.178E-03 0.4376289345 0.0156955640 1163.0383
137 -154.2419729600 0.176E-03 0.4377201026 0.0156958429 1172.0646
144 -154.2419390006 0.171E-03 0.4373961786 0.0156928910 1204.0304
147 -154.2419210667 0.169E-03 0.4374227306 0.0156853001 1220.9453
151 -154.2419246534 0.165E-03 0.4374778913 0.0156844807 1234.5743
152 -154.2419169205 0.164E-03 0.4374343625 0.0156827508 1238.4953
155 -154.2418892478 0.164E-03 0.4372925195 0.0156775359 1275.4863
159 -154.2419091865 0.161E-03 0.4373069281 0.0156841528 1285.3193
163 -154.2419306333 0.156E-03 0.4375286610 0.0156848754 1293.1323
164 -154.2419357876 0.155E-03 0.4375452064 0.0156861641 1298.6856
168 -154.2418882644 0.155E-03 0.4372358863 0.0156792846 1311.0355
169 -154.2418784736 0.154E-03 0.4371648275 0.0156780487 1314.6097
171 -154.2418993087 0.154E-03 0.4373545814 0.0156800305 1335.7431
173 -154.2419037748 0.153E-03 0.4373603573 0.0156814034 1344.6185
174 -154.2418884008 0.153E-03 0.4372716136 0.0156782840 1353.8194
175 -154.2418553233 0.143E-03 0.4370626561 0.0156735054 1356.6617
182 -154.2418680005 0.140E-03 0.4371698114 0.0156752809 1385.4123
========== ================= =========== =============== =============== =================
n_d = 1388561
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.337894 GB ] [ VIRT MEM : 11.580841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3446.609172 s ] [ CPU TIME: 242344.776581 s ] <<<<< ..
* Number of generators 1354798
.. >>>>> [ RES MEM : 7.337894 GB ] [ VIRT MEM : 11.580841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3446.612418 s ] [ CPU TIME: 242345.010252 s ] <<<<< ..
* Number of selectors 1354798
* Number of comb teeth 100
* pt2_n_tasks_max 136
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8649084720038278
Summary at N_det = 1388561
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16219926
# PT2 -0.07966874 0.00014024
# rPT2 -0.07843919 0.00013808
#
# E+PT2 -154.24186800 0.00014024
# E+rPT2 -154.24063844 0.00013808
# ============ =============================
N_det = 1388561
N_states = 1
N_sop = 127321
* State 1
< S^2 > = 1.462699444191883E-012
E = -154.162199259071
Variance = 0.437169811381240
PT norm = 0.125200961859297
PT2 = -7.966874142788420E-002
rPT2 = -7.843918517065043E-002
E+PT2 = -154.241868000499 +/- 1.402403910940813E-004
E+rPT2 = -154.240638444242 +/- 1.380760108453645E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.855398848120
Vee = 148.305924013468
Vecp = 0.000000000000000E+000
T = 153.863805768628
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0804 -154.30614421
-0.0828 -154.30028672
-0.0911 -154.27777137
-0.1204 -154.26235099
-0.1700 -154.25748254
-0.2258 -154.25620229
-0.2794 -154.25521982
=========== ===================
* Number of unique beta determinants 353707
* Number of unique alpha determinants 353707
.. >>>>> [ RES MEM : 7.521225 GB ] [ VIRT MEM : 12.196445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3534.778485 s ] [ CPU TIME: 248547.133851 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2777124
* Number of threads for diagonalization 72
* Memory(Gb) 4.728061094880104
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1621992647 0.000000 0.748E-03
2 -154.1651384287 0.000000 0.114E-03
3 -154.1652455595 0.000000 0.281E-04
4 -154.1653114758 0.000000 0.170E-04
5 -154.1653504468 0.000000 0.214E-05
6 -154.1653573499 0.000000 0.592E-06
7 -154.1653582988 0.000000 0.603E-07
8 -154.1653584354 0.000000 0.692E-08
9 -154.1653584512 0.000000 0.658E-09
10 -154.1653584527 0.000000 0.876E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.462776 GB ] [ VIRT MEM : 14.628822 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4388.896123 s ] [ CPU TIME: 308226.666009 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.855709 GB ] [ VIRT MEM : 11.524319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4389.207975 s ] [ CPU TIME: 308233.670810 s ] <<<<< ..
* Energy of state 1 -154.1653584526588
* S^2 of state 1 0.4203863435305243E-09
* Saved determinants 2777124
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.870739 GB ] [ VIRT MEM : 11.543709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4421.796194 s ] [ CPU TIME: 308667.977456 s ] <<<<< ..
* Number of generators 2705052
.. >>>>> [ RES MEM : 6.870739 GB ] [ VIRT MEM : 11.543709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4421.802344 s ] [ CPU TIME: 308668.419743 s ] <<<<< ..
* Number of selectors 2705052
* Number of comb teeth 100
* pt2_n_tasks_max 271
* PT2 Energy denominator -154.1653584526588
.. >>>>> [ RES MEM : 7.164337 GB ] [ VIRT MEM : 11.839127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4423.781045 s ] [ CPU TIME: 308793.405934 s ] <<<<< ..
* Number of generators 2705052
.. >>>>> [ RES MEM : 7.164337 GB ] [ VIRT MEM : 11.839127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4423.787308 s ] [ CPU TIME: 308793.855806 s ] <<<<< ..
* Number of selectors 2705052
* Number of comb teeth 100
* pt2_n_tasks_max 271
* Number of tasks 3472737
* Number of fragmented tasks 27855
* Number of threads for PT2 72
* Memory (Gb) 27.62759366646409
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2405686341 0.982E-03 0.4182065873 0.0146043327 347.0898
4 -154.2414552375 0.129E-02 0.4220697681 0.0147964286 392.2174
5 -154.2421013184 0.119E-02 0.4248874763 0.0149289664 418.9107
6 -154.2421199895 0.962E-03 0.4236925058 0.0149947277 443.5407
7 -154.2426535270 0.101E-02 0.4276828067 0.0150579157 491.0446
8 -154.2423782440 0.918E-03 0.4261477242 0.0150062668 555.2631
9 -154.2422125547 0.824E-03 0.4250437931 0.0149777233 558.9968
10 -154.2420704300 0.748E-03 0.4244794715 0.0149416542 580.6612
11 -154.2422428925 0.698E-03 0.4258654615 0.0149567611 591.7147
12 -154.2422987394 0.638E-03 0.4255054836 0.0149964481 685.6890
15 -154.2424997380 0.525E-03 0.4260003203 0.0150653498 723.9057
17 -154.2422598142 0.477E-03 0.4248117340 0.0150133350 775.5046
18 -154.2423124108 0.452E-03 0.4253097719 0.0150132875 795.6477
19 -154.2422975719 0.428E-03 0.4252567323 0.0150093849 832.6057
20 -154.2422492183 0.399E-03 0.4256511518 0.0149762333 858.6618
22 -154.2420475296 0.457E-03 0.4247158477 0.0149280429 879.8898
23 -154.2420599324 0.436E-03 0.4250308706 0.0149247767 918.0802
24 -154.2421596548 0.430E-03 0.4255142588 0.0149454718 961.9427
25 -154.2422243055 0.417E-03 0.4258433268 0.0149575297 975.3147
27 -154.2424494215 0.398E-03 0.4271935619 0.0150087875 1015.6808
28 -154.2423956320 0.387E-03 0.4264670266 0.0150145234 1071.6027
29 -154.2423301974 0.379E-03 0.4258577212 0.0150075513 1074.1817
30 -154.2425231957 0.415E-03 0.4268472466 0.0150469132 1119.7094
31 -154.2424970539 0.385E-03 0.4267059713 0.0150428219 1147.6864
33 -154.2424688095 0.366E-03 0.4268171704 0.0150318961 1200.1067
35 -154.2425970352 0.362E-03 0.4275385051 0.0150570295 1262.1494
37 -154.2426539594 0.348E-03 0.4278704594 0.0150676154 1270.5418
39 -154.2425581508 0.348E-03 0.4271918579 0.0150506777 1286.1438
41 -154.2425172697 0.334E-03 0.4269317241 0.0150414034 1336.7210
42 -154.2425395429 0.327E-03 0.4273157471 0.0150371726 1370.1687
43 -154.2424953121 0.322E-03 0.4268898414 0.0150344608 1421.3942
47 -154.2424017687 0.294E-03 0.4258696893 0.0150321661 1456.2227
48 -154.2424379849 0.290E-03 0.4261154619 0.0150386613 1493.2968
51 -154.2424144808 0.284E-03 0.4258343740 0.0150359611 1516.7957
53 -154.2423810600 0.289E-03 0.4253255488 0.0150397559 1564.6908
54 -154.2423901001 0.284E-03 0.4252857611 0.0150449380 1591.5833
55 -154.2423577181 0.281E-03 0.4250994257 0.0150385558 1617.0452
58 -154.2424270096 0.269E-03 0.4254002565 0.0150537362 1644.0396
61 -154.2423288741 0.264E-03 0.4246912067 0.0150388433 1653.2907
63 -154.2424749906 0.276E-03 0.4255894831 0.0150620685 1682.4957
67 -154.2424365595 0.266E-03 0.4255183070 0.0150525043 1722.1731
68 -154.2424128038 0.263E-03 0.4253694569 0.0150474343 1728.9677
69 -154.2424732245 0.266E-03 0.4258902404 0.0150523183 1753.3018
71 -154.2424820838 0.262E-03 0.4258556643 0.0150577272 1788.9957
74 -154.2423922952 0.253E-03 0.4252178459 0.0150440453 1835.5310
77 -154.2423439388 0.245E-03 0.4248428058 0.0150371543 1840.4710
78 -154.2423707032 0.243E-03 0.4249940129 0.0150422612 1938.9777
84 -154.2423477262 0.232E-03 0.4249109865 0.0150361590 2011.0777
89 -154.2423818313 0.229E-03 0.4252751382 0.0150405623 2021.8837
92 -154.2423867798 0.236E-03 0.4253056723 0.0150402825 2086.9047
97 -154.2424849710 0.232E-03 0.4259383387 0.0150550653 2122.4508
100 -154.2424107647 0.219E-03 0.4254768246 0.0150421425 2186.5137
103 -154.2423873417 0.213E-03 0.4252916690 0.0150385406 2224.1158
111 -154.2424417639 0.214E-03 0.4256778603 0.0150457126 2262.9340
113 -154.2424459083 0.210E-03 0.4257327429 0.0150461811 2296.0497
114 -154.2425098070 0.218E-03 0.4261891102 0.0150559524 2301.3627
118 -154.2425642716 0.215E-03 0.4265828896 0.0150628610 2352.3966
122 -154.2425263195 0.211E-03 0.4262501870 0.0150594059 2373.0532
123 -154.2425317518 0.210E-03 0.4263618674 0.0150581851 2383.7818
124 -154.2425278177 0.202E-03 0.4263431993 0.0150572566 2390.6657
125 -154.2425187253 0.200E-03 0.4263078585 0.0150548802 2405.9508
126 -154.2425265271 0.199E-03 0.4263598853 0.0150559584 2446.6020
128 -154.2425268466 0.196E-03 0.4263530350 0.0150564742 2469.3642
131 -154.2425822205 0.194E-03 0.4267354645 0.0150654180 2483.6086
132 -154.2426021557 0.194E-03 0.4268791844 0.0150680235 2537.9833
137 -154.2425938349 0.187E-03 0.4268992714 0.0150643763 2578.5267
145 -154.2426122303 0.178E-03 0.4269509274 0.0150676486 2627.7706
147 -154.2425962213 0.176E-03 0.4269510538 0.0150630953 2652.0353
149 -154.2425900177 0.175E-03 0.4269576262 0.0150612273 2658.4242
152 -154.2426009687 0.172E-03 0.4270813469 0.0150616573 2668.9139
153 -154.2425837290 0.173E-03 0.4270261993 0.0150566873 2702.8649
155 -154.2425534027 0.172E-03 0.4268224516 0.0150522658 2716.1937
156 -154.2425695763 0.172E-03 0.4269562732 0.0150541063 2777.9397
159 -154.2425786117 0.169E-03 0.4270727644 0.0150538930 2803.1326
165 -154.2425273318 0.165E-03 0.4266572353 0.0150479922 2849.8730
168 -154.2425648978 0.161E-03 0.4268647892 0.0150544848 2853.2887
169 -154.2425623625 0.160E-03 0.4268985846 0.0150525104 2881.4737
170 -154.2425592803 0.159E-03 0.4268323463 0.0150533729 2903.7418
174 -154.2425699901 0.156E-03 0.4268639821 0.0150569034 2935.5420
176 -154.2425607630 0.155E-03 0.4267886624 0.0150554398 2961.2577
177 -154.2425751280 0.155E-03 0.4268209707 0.0150595072 2966.0529
179 -154.2425401128 0.149E-03 0.4265039962 0.0150573741 2970.7777
180 -154.2425307835 0.148E-03 0.4264382683 0.0150558635 2981.6117
182 -154.2425362443 0.147E-03 0.4264664020 0.0150568789 3003.5397
189 -154.2425717214 0.144E-03 0.4266539195 0.0150640547 3022.9144
190 -154.2425766745 0.143E-03 0.4266560194 0.0150659571 3024.6658
193 -154.2425627230 0.142E-03 0.4265586133 0.0150641861 3058.8338
========== ================= =========== =============== =============== =================
n_d = 2777124
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.820683 GB ] [ VIRT MEM : 12.746288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7494.472146 s ] [ CPU TIME: 526761.625849 s ] <<<<< ..
* Number of generators 2705052
.. >>>>> [ RES MEM : 8.820683 GB ] [ VIRT MEM : 12.746288 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7494.478320 s ] [ CPU TIME: 526762.069878 s ] <<<<< ..
* Number of selectors 2705052
* Number of comb teeth 100
* pt2_n_tasks_max 271
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8691839759340988
Summary at N_det = 2777124
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16535845
# PT2 -0.07720427 0.00014165
# rPT2 -0.07605851 0.00013955
#
# E+PT2 -154.24256272 0.00014165
# E+rPT2 -154.24141696 0.00013955
# ============ =============================
N_det = 2777124
N_states = 1
N_sop = 195641
* State 1
< S^2 > = 4.203863435305243E-010
E = -154.165358452659
Variance = 0.426558613258649
PT norm = 0.122736246140224
PT2 = -7.720427029193411E-002
rPT2 = -7.605851073053833E-002
E+PT2 = -154.242562722951 +/- 1.416538077910874E-004
E+rPT2 = -154.241416963389 +/- 1.395515768643388E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.853968669957
Vee = 148.295453847161
Vecp = 0.000000000000000E+000
T = 153.869686563186
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0784 -154.26628933
-0.0804 -154.28321742
-0.0828 -154.28942497
-0.0911 -154.27848124
-0.1204 -154.26367994
-0.1700 -154.25846059
-0.2258 -154.25699221
=========== ===================
* Number of unique beta determinants 650294
* Number of unique alpha determinants 650294
.. >>>>> [ RES MEM : 8.163612 GB ] [ VIRT MEM : 13.240070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7772.732725 s ] [ CPU TIME: 546181.818704 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5554254
* Number of threads for diagonalization 72
* Memory(Gb) 9.287264224141836
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1653584536 0.000000 0.669E-03
2 -154.1680933023 0.000000 0.673E-04
3 -154.1681555891 0.000000 0.146E-04
4 -154.1681843620 0.000000 0.596E-05
5 -154.1681999563 0.000000 0.145E-05
6 -154.1682041741 0.000000 0.566E-06
7 -154.1682056997 0.000000 0.106E-06
8 -154.1682059381 0.000000 0.154E-07
9 -154.1682059733 0.000000 0.209E-08
10 -154.1682059786 0.000000 0.242E-09
11 -154.1682059791 0.000000 0.203E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.740219 GB ] [ VIRT MEM : 19.546097 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10807.902226 s ] [ CPU TIME: 755928.909868 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.112297 GB ] [ VIRT MEM : 13.171570 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10808.529743 s ] [ CPU TIME: 755935.833077 s ] <<<<< ..
* Energy of state 1 -154.1682059791020
* S^2 of state 1 0.1927628338529988E-11
* Saved determinants 5554254
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.146873 GB ] [ VIRT MEM : 13.230732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10873.658751 s ] [ CPU TIME: 756744.118294 s ] <<<<< ..
* Number of generators 5412182
.. >>>>> [ RES MEM : 8.146873 GB ] [ VIRT MEM : 13.230732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10873.671203 s ] [ CPU TIME: 756745.000727 s ] <<<<< ..
* Number of selectors 5412182
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1682059791020
.. >>>>> [ RES MEM : 9.094967 GB ] [ VIRT MEM : 14.184849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10878.204276 s ] [ CPU TIME: 756987.651598 s ] <<<<< ..
* Number of generators 5412182
.. >>>>> [ RES MEM : 9.094967 GB ] [ VIRT MEM : 14.184849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10878.216073 s ] [ CPU TIME: 756987.663314 s ] <<<<< ..
* Number of selectors 5412182
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6429629
* Number of fragmented tasks 28724
* Number of threads for PT2 72
* Memory (Gb) 27.91197849489749
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2439353781 0.173E-02 0.4192353430 0.0146975523 581.8011
4 -154.2435303123 0.121E-02 0.4190009810 0.0145523242 703.8682
5 -154.2440763045 0.108E-02 0.4235404782 0.0146104382 809.4726
6 -154.2443313535 0.909E-03 0.4237495115 0.0147101245 880.1485
7 -154.2442798017 0.763E-03 0.4236379667 0.0146987869 971.5341
8 -154.2439963836 0.719E-03 0.4229012026 0.0146187943 1078.8520
9 -154.2439985287 0.656E-03 0.4237123938 0.0145919956 1236.0261
12 -154.2441234889 0.570E-03 0.4230873598 0.0146524875 1297.1924
13 -154.2441786941 0.526E-03 0.4239492997 0.0146489343 1380.0461
14 -154.2440206782 0.489E-03 0.4239070870 0.0146047889 1473.3623
15 -154.2440212579 0.455E-03 0.4233211860 0.0146222289 1551.5981
16 -154.2442578642 0.488E-03 0.4249469216 0.0146557281 1566.0443
18 -154.2442197338 0.444E-03 0.4247475222 0.0146579431 1676.5243
19 -154.2441964686 0.420E-03 0.4246559908 0.0146497061 1725.9953
20 -154.2441978398 0.390E-03 0.4247963680 0.0146442922 1847.7233
21 -154.2443061989 0.387E-03 0.4253794517 0.0146659577 1859.2896
22 -154.2443041865 0.369E-03 0.4257720503 0.0146536141 1906.5942
23 -154.2442161852 0.363E-03 0.4255624404 0.0146313683 1961.0191
24 -154.2440221790 0.399E-03 0.4240339769 0.0146049540 2034.5402
25 -154.2440685415 0.386E-03 0.4238865929 0.0146249283 2052.2796
26 -154.2438947275 0.410E-03 0.4228283449 0.0145937166 2073.5971
27 -154.2439560005 0.399E-03 0.4232348256 0.0146040041 2141.0893
28 -154.2438473594 0.400E-03 0.4224348291 0.0145895975 2192.8684
29 -154.2438575766 0.386E-03 0.4223308343 0.0145963724 2278.4241
30 -154.2437479391 0.389E-03 0.4215096148 0.0145825643 2401.4113
31 -154.2436701882 0.384E-03 0.4210080315 0.0145685837 2423.7242
32 -154.2437148881 0.374E-03 0.4212052265 0.0145797883 2519.6586
33 -154.2437378120 0.363E-03 0.4214047186 0.0145838997 2560.3361
34 -154.2436985395 0.326E-03 0.4210471793 0.0145847171 2571.1301
35 -154.2436033911 0.331E-03 0.4207529922 0.0145611186 2626.9553
36 -154.2435239323 0.332E-03 0.4202885743 0.0145463365 2661.7651
37 -154.2435770932 0.327E-03 0.4202785891 0.0145652734 2693.0421
38 -154.2435916655 0.318E-03 0.4203218569 0.0145701950 2721.5832
39 -154.2436357485 0.313E-03 0.4207148632 0.0145743179 2742.5831
40 -154.2438286041 0.319E-03 0.4216588722 0.0146135546 2823.2744
41 -154.2438063977 0.311E-03 0.4215457524 0.0146100323 2874.9252
42 -154.2437801066 0.305E-03 0.4216334222 0.0145995854 2924.4119
43 -154.2438135456 0.300E-03 0.4217738440 0.0146057351 3021.3030
45 -154.2437119486 0.309E-03 0.4210446180 0.0145927493 3083.5869
47 -154.2436715778 0.293E-03 0.4208548402 0.0145852011 3151.6783
48 -154.2437111767 0.289E-03 0.4210141646 0.0145942336 3156.2569
49 -154.2437711755 0.290E-03 0.4212448969 0.0146080891 3228.4186
50 -154.2438815314 0.305E-03 0.4219462820 0.0146267538 3243.3031
51 -154.2440027401 0.323E-03 0.4225888663 0.0146508124 3320.5292
54 -154.2439463444 0.300E-03 0.4221897008 0.0146425051 3371.8875
55 -154.2439584891 0.294E-03 0.4222746059 0.0146443693 3394.2701
56 -154.2438777222 0.300E-03 0.4216838460 0.0146320317 3465.9289
58 -154.2437998065 0.295E-03 0.4209574759 0.0146243962 3505.2491
59 -154.2437242949 0.300E-03 0.4205314805 0.0146103694 3515.5475
60 -154.2436573067 0.297E-03 0.4201895940 0.0145954141 3540.1071
61 -154.2436133725 0.295E-03 0.4199647930 0.0145858267 3610.7732
63 -154.2436025789 0.291E-03 0.4199500114 0.0145822834 3671.6842
64 -154.2436156638 0.286E-03 0.4199914344 0.0145852160 3701.5102
67 -154.2437349811 0.301E-03 0.4205848625 0.0146092779 3706.8382
68 -154.2436877169 0.300E-03 0.4202265340 0.0146028055 3759.0472
69 -154.2436461277 0.298E-03 0.4199670451 0.0145961265 3780.5502
71 -154.2436302379 0.290E-03 0.4199115723 0.0145938548 3814.3994
72 -154.2436108358 0.287E-03 0.4197406188 0.0145917381 3829.8062
74 -154.2435732056 0.280E-03 0.4194606686 0.0145866808 3912.5871
76 -154.2436188624 0.276E-03 0.4197952421 0.0145930351 3984.5432
77 -154.2436529821 0.274E-03 0.4200593050 0.0145974891 4016.4950
78 -154.2436727582 0.271E-03 0.4201476066 0.0146014363 4029.6901
79 -154.2436997542 0.269E-03 0.4203773762 0.0146038386 4042.7011
80 -154.2436904452 0.266E-03 0.4204023622 0.0145999324 4127.0181
81 -154.2436382524 0.258E-03 0.4201786386 0.0145883277 4173.7285
84 -154.2437063459 0.254E-03 0.4203287188 0.0146081905 4222.3597
85 -154.2437030441 0.251E-03 0.4203665327 0.0146062242 4235.1691
86 -154.2437115426 0.248E-03 0.4203455654 0.0146092707 4252.9172
87 -154.2436896044 0.247E-03 0.4202450242 0.0146045650 4342.2090
88 -154.2437077768 0.244E-03 0.4204280885 0.0146048303 4355.8542
91 -154.2437625142 0.235E-03 0.4206403432 0.0146198559 4396.7566
93 -154.2437628137 0.230E-03 0.4206677222 0.0146187249 4437.8952
94 -154.2437551756 0.228E-03 0.4205809714 0.0146185767 4465.0241
96 -154.2436792884 0.229E-03 0.4199458584 0.0146101481 4483.8103
97 -154.2436846258 0.227E-03 0.4200360415 0.0146091148 4571.7581
100 -154.2436609785 0.223E-03 0.4199874579 0.0146024346 4580.7608
101 -154.2436352637 0.222E-03 0.4198855743 0.0145964110 4602.2725
103 -154.2435840539 0.222E-03 0.4196632888 0.0145851977 4662.2443
104 -154.2435583124 0.222E-03 0.4195165218 0.0145806520 4728.4223
105 -154.2435694859 0.220E-03 0.4195661647 0.0145829634 4736.0551
107 -154.2435813787 0.216E-03 0.4196448806 0.0145847452 4755.5511
110 -154.2436130060 0.211E-03 0.4198635390 0.0145888963 4774.1381
111 -154.2436490305 0.212E-03 0.4200981885 0.0145952409 4863.6011
113 -154.2436321309 0.210E-03 0.4199459148 0.0145932597 4876.8431
114 -154.2436434654 0.209E-03 0.4199600419 0.0145971343 4961.9183
120 -154.2436837590 0.208E-03 0.4200935957 0.0146074167 5007.9410
121 -154.2436913122 0.207E-03 0.4201789775 0.0146076298 5019.1071
122 -154.2436777297 0.205E-03 0.4200916748 0.0146052511 5029.1515
123 -154.2436716704 0.204E-03 0.4200236472 0.0146048495 5102.0722
124 -154.2436603476 0.202E-03 0.4199880635 0.0146018251 5136.5692
125 -154.2436837666 0.202E-03 0.4201401067 0.0146056637 5224.1191
127 -154.2436862333 0.200E-03 0.4201308709 0.0146062223 5254.7512
128 -154.2436863221 0.198E-03 0.4200953747 0.0146070263 5292.1142
131 -154.2437163174 0.195E-03 0.4202177571 0.0146136614 5306.1385
133 -154.2437099570 0.192E-03 0.4203591598 0.0146070959 5342.0153
134 -154.2436894887 0.192E-03 0.4202352484 0.0146033530 5359.5032
137 -154.2436598820 0.191E-03 0.4200909652 0.0145976462 5407.7997
138 -154.2436536126 0.189E-03 0.4200292941 0.0145971138 5445.7762
141 -154.2436565033 0.185E-03 0.4199584406 0.0146001269 5484.0181
142 -154.2436583715 0.184E-03 0.4199278902 0.0146015358 5525.0711
143 -154.2436688219 0.183E-03 0.4200899639 0.0146005500 5544.9601
144 -154.2436774764 0.182E-03 0.4201284404 0.0146027441 5613.8401
145 -154.2436790188 0.181E-03 0.4201054051 0.0146038027 5637.8761
149 -154.2436200861 0.180E-03 0.4197982758 0.0145924754 5678.1160
152 -154.2435293896 0.176E-03 0.4192219521 0.0145778638 5721.0454
153 -154.2435552306 0.177E-03 0.4194220073 0.0145812875 5772.4471
154 -154.2435618747 0.176E-03 0.4195019759 0.0145815365 5835.0497
155 -154.2435818766 0.176E-03 0.4196069665 0.0145855944 5858.0967
157 -154.2435729799 0.174E-03 0.4195675224 0.0145836364 5917.7262
159 -154.2435733333 0.172E-03 0.4195206413 0.0145846576 5926.8689
160 -154.2435576358 0.171E-03 0.4194375578 0.0145817038 5970.1811
163 -154.2435321417 0.165E-03 0.4194544960 0.0145707804 5983.5299
165 -154.2435604866 0.165E-03 0.4195870009 0.0145762794 6040.5073
167 -154.2435320154 0.166E-03 0.4193624397 0.0145730319 6075.0391
168 -154.2435211349 0.166E-03 0.4192657047 0.0145720368 6089.0645
170 -154.2435512311 0.165E-03 0.4194619465 0.0145765877 6115.6068
171 -154.2435407645 0.164E-03 0.4193821465 0.0145752345 6122.0003
172 -154.2435351967 0.164E-03 0.4192938479 0.0145758228 6216.5172
174 -154.2435143999 0.163E-03 0.4191790479 0.0145717318 6238.9241
175 -154.2435378788 0.164E-03 0.4193124560 0.0145760469 6268.1082
177 -154.2435355018 0.162E-03 0.4193199943 0.0145752691 6272.7599
179 -154.2435349024 0.157E-03 0.4193388865 0.0145752287 6337.9768
182 -154.2435142963 0.156E-03 0.4192651707 0.0145707482 6344.2741
183 -154.2435142100 0.155E-03 0.4192399499 0.0145712930 6366.3251
185 -154.2435025022 0.154E-03 0.4191480730 0.0145697904 6377.4274
186 -154.2435091191 0.153E-03 0.4191974225 0.0145703578 6417.3570
189 -154.2435237664 0.148E-03 0.4193279961 0.0145716260 6436.9893
190 -154.2435107016 0.148E-03 0.4192265181 0.0145698904 6477.5758
191 -154.2435075932 0.147E-03 0.4192094704 0.0145693130 6480.8816
192 -154.2435059113 0.146E-03 0.4192136705 0.0145684598 6491.4701
193 -154.2435088503 0.145E-03 0.4192157077 0.0145693594 6492.7741
194 -154.2435120036 0.145E-03 0.4192185373 0.0145704076 6569.3991
========== ================= =========== =============== =============== =================
n_d = 5554254
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.770279 GB ] [ VIRT MEM : 14.568512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17469.478592 s ] [ CPU TIME: 1225987.094438 s ] <<<<< ..
* Number of generators 5412182
.. >>>>> [ RES MEM : 10.770279 GB ] [ VIRT MEM : 14.568512 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17469.490017 s ] [ CPU TIME: 1225987.105781 s ] <<<<< ..
* Number of selectors 5412182
* 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 0.8725422272220014
Summary at N_det = 5554254
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16820598
# PT2 -0.07531855 0.00014428
# rPT2 -0.07423671 0.00014221
#
# E+PT2 -154.24352453 0.00014428
# E+rPT2 -154.24244269 0.00014221
# ============ =============================
N_det = 5554254
N_states = 1
N_sop = 297004
* State 1
< S^2 > = 1.927628338529988E-012
E = -154.168205979102
Variance = 0.419283789828523
PT norm = 0.120718494072257
PT2 = -7.531855460979792E-002
rPT2 = -7.423670644150296E-002
E+PT2 = -154.243524533712 +/- 1.442831862054152E-004
E+rPT2 = -154.242442685544 +/- 1.422107552948546E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.857367314220
Vee = 148.289401139764
Vecp = 0.000000000000000E+000
T = 153.876290388402
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0761 -154.28423984
-0.0784 -154.27384390
-0.0804 -154.28172961
-0.0828 -154.28650548
-0.0911 -154.27919877
-0.1204 -154.26488869
-0.1700 -154.25934502
=========== ===================
* Number of unique beta determinants 1148249
* Number of unique alpha determinants 1148249
.. >>>>> [ RES MEM : 10.718159 GB ] [ VIRT MEM : 16.546074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18489.527836 s ] [ CPU TIME: 1296924.060922 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11108553
* Number of threads for diagonalization 72
* Memory(Gb) 18.12443049997091
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1682059795 0.000000 0.746E-03
2 -154.1713410924 0.000000 0.595E-04
3 -154.1713913576 0.000000 0.739E-05
4 -154.1714044441 0.000000 0.125E-05
5 -154.1714078074 0.000000 0.336E-06
6 -154.1714088938 0.000000 0.124E-06
7 -154.1714092525 0.000000 0.230E-07
8 -154.1714093113 0.000000 0.516E-08
9 -154.1714093248 0.000000 0.121E-08
10 -154.1714093277 0.000000 0.186E-09
11 -154.1714093281 0.000000 0.219E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.775410 GB ] [ VIRT MEM : 30.085445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29590.874900 s ] [ CPU TIME: 2067662.875618 s ] <<<<< ..
.. >>>>> [ RES MEM : 11.519470 GB ] [ VIRT MEM : 17.337872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29592.093901 s ] [ CPU TIME: 2067670.133265 s ] <<<<< ..
* Energy of state 1 -154.1714093281232
* S^2 of state 1 0.2647661580562198E-10
* Saved determinants 11108553
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.493862 GB ] [ VIRT MEM : 15.326775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29721.544571 s ] [ CPU TIME: 2069154.603279 s ] <<<<< ..
* Number of generators 10841785
.. >>>>> [ RES MEM : 10.493862 GB ] [ VIRT MEM : 15.326775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29721.568257 s ] [ CPU TIME: 2069156.304156 s ] <<<<< ..
* Number of selectors 10841785
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1714093281232
.. >>>>> [ RES MEM : 11.591236 GB ] [ VIRT MEM : 16.431595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29728.866812 s ] [ CPU TIME: 2069531.689639 s ] <<<<< ..
* Number of generators 10841785
.. >>>>> [ RES MEM : 11.591236 GB ] [ VIRT MEM : 16.431595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29728.889389 s ] [ CPU TIME: 2069531.712106 s ] <<<<< ..
* Number of selectors 10841785
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 11863634
* Number of fragmented tasks 29293
* Number of threads for PT2 72
* Memory (Gb) 27.64520357903093
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2435377628 0.778E-03 0.4041525888 0.0138304858 1040.1411
4 -154.2429439579 0.829E-03 0.4016231165 0.0136938759 1212.7679
5 -154.2430041671 0.630E-03 0.4016872355 0.0137114112 1292.0037
6 -154.2430667327 0.512E-03 0.4014032856 0.0137287844 1476.9670
7 -154.2433325096 0.506E-03 0.4037623339 0.0137544000 1595.9931
8 -154.2429195807 0.611E-03 0.4004113956 0.0137116243 1754.3200
9 -154.2431243391 0.576E-03 0.4011565616 0.0137714783 1981.8891
11 -154.2434513236 0.519E-03 0.4033841482 0.0138242726 2031.4211
12 -154.2435044629 0.476E-03 0.4032890138 0.0138475417 2285.3261
13 -154.2434999083 0.437E-03 0.4032495785 0.0138476895 2336.4064
14 -154.2434452492 0.413E-03 0.4026734318 0.0138510824 2487.7092
15 -154.2438056276 0.531E-03 0.4056493338 0.0138936556 2645.0711
17 -154.2441330229 0.522E-03 0.4075579849 0.0139560534 2712.3679
18 -154.2443222953 0.528E-03 0.4087605246 0.0139866666 2836.1162
19 -154.2443529405 0.500E-03 0.4087212147 0.0140002063 2959.2680
20 -154.2442409089 0.473E-03 0.4083395744 0.0139668377 3084.9041
22 -154.2440772280 0.443E-03 0.4073135121 0.0139392042 3217.1711
23 -154.2440259254 0.427E-03 0.4070295788 0.0139310380 3309.7292
24 -154.2443577940 0.528E-03 0.4095127509 0.0139730906 3381.9441
25 -154.2443755188 0.507E-03 0.4094671160 0.0139800768 3463.7551
27 -154.2441806609 0.506E-03 0.4084269898 0.0139466549 3636.6327
28 -154.2442681256 0.495E-03 0.4089198189 0.0139619029 3777.0890
29 -154.2443202163 0.481E-03 0.4091512456 0.0139728021 3873.6970
30 -154.2444583409 0.485E-03 0.4098979132 0.0140017995 4065.5600
32 -154.2444934258 0.482E-03 0.4101254759 0.0140093403 4220.4451
33 -154.2445538646 0.471E-03 0.4103311202 0.0140231345 4262.7301
34 -154.2444520820 0.442E-03 0.4094770826 0.0140132659 4410.3350
35 -154.2444622959 0.429E-03 0.4096799611 0.0140104707 4452.9015
36 -154.2444071976 0.421E-03 0.4093857237 0.0139978362 4575.6104
38 -154.2443791349 0.400E-03 0.4092188790 0.0139928072 4661.5471
39 -154.2443020807 0.397E-03 0.4086902142 0.0139811238 4750.3541
40 -154.2443840241 0.387E-03 0.4092421774 0.0139939274 4769.6062
41 -154.2443887565 0.377E-03 0.4094899144 0.0139892097 4881.9025
42 -154.2444062709 0.368E-03 0.4097137753 0.0139924229 5049.6053
43 -154.2444898652 0.369E-03 0.4101195139 0.0140108681 5192.7151
45 -154.2445282114 0.354E-03 0.4102298723 0.0140201414 5255.8322
47 -154.2445127382 0.353E-03 0.4098790552 0.0140273559 5410.0031
48 -154.2445614145 0.349E-03 0.4100387386 0.0140406010 5433.4701
49 -154.2444914239 0.349E-03 0.4096915399 0.0140259530 5509.2361
50 -154.2445968642 0.358E-03 0.4103053760 0.0140456001 5579.7780
51 -154.2446471352 0.354E-03 0.4106213102 0.0140546623 5667.3716
52 -154.2445783909 0.354E-03 0.4102374322 0.0140420726 5712.8852
54 -154.2445965020 0.361E-03 0.4102903030 0.0140455052 5844.9677
55 -154.2445619154 0.356E-03 0.4101660242 0.0140374288 5931.0532
56 -154.2445647974 0.349E-03 0.4101641347 0.0140382201 5932.6793
58 -154.2446462100 0.369E-03 0.4109087277 0.0140439857 6072.4078
60 -154.2446426719 0.358E-03 0.4109689098 0.0140404984 6135.7271
61 -154.2446031433 0.354E-03 0.4106738595 0.0140338430 6154.2595
62 -154.2446263665 0.349E-03 0.4108115765 0.0140375101 6218.7958
63 -154.2446297726 0.346E-03 0.4108986237 0.0140372830 6318.9552
67 -154.2446562165 0.325E-03 0.4110798448 0.0140439852 6432.1871
68 -154.2446362772 0.321E-03 0.4109650759 0.0140402904 6449.8905
69 -154.2446683391 0.318E-03 0.4112018799 0.0140454918 6609.0130
73 -154.2444984905 0.309E-03 0.4102477554 0.0140128377 6680.0590
74 -154.2445082519 0.305E-03 0.4103148799 0.0140146089 6778.4565
76 -154.2444875003 0.299E-03 0.4101498750 0.0140119198 6916.3521
77 -154.2445579791 0.304E-03 0.4105673023 0.0140245707 6979.8451
78 -154.2445590791 0.300E-03 0.4105962986 0.0140236963 6982.7742
79 -154.2445361051 0.297E-03 0.4104481146 0.0140199434 7031.0570
80 -154.2445465530 0.293E-03 0.4104889957 0.0140229371 7140.3751
81 -154.2445320858 0.290E-03 0.4104198825 0.0140192483 7175.6841
82 -154.2445233512 0.277E-03 0.4104455709 0.0140155091 7211.2005
84 -154.2445548214 0.272E-03 0.4107058345 0.0140186268 7296.4817
86 -154.2445184471 0.267E-03 0.4105815677 0.0140083473 7413.2651
87 -154.2445305364 0.264E-03 0.4106128813 0.0140117830 7432.4046
88 -154.2445272734 0.261E-03 0.4106061925 0.0140103595 7472.2812
89 -154.2445212767 0.253E-03 0.4107906375 0.0140016218 7539.3203
91 -154.2444680042 0.250E-03 0.4104632346 0.0139932673 7616.6701
92 -154.2444942702 0.249E-03 0.4105135202 0.0140009027 7734.8180
95 -154.2445655043 0.246E-03 0.4110071619 0.0140114836 7760.0739
96 -154.2445875699 0.245E-03 0.4112473086 0.0140122339 7839.8612
97 -154.2445555745 0.244E-03 0.4110724835 0.0140064992 7890.0191
100 -154.2445777414 0.237E-03 0.4111765316 0.0140111463 7953.7090
101 -154.2445798003 0.235E-03 0.4111712775 0.0140114322 7997.9395
103 -154.2445221500 0.230E-03 0.4109228568 0.0139991919 8079.4945
104 -154.2445185262 0.228E-03 0.4108689681 0.0139997249 8157.5404
105 -154.2445698426 0.232E-03 0.4111673814 0.0140087959 8269.8464
107 -154.2445539264 0.228E-03 0.4111695419 0.0140029614 8275.8057
109 -154.2445743029 0.225E-03 0.4113324774 0.0140049361 8290.1815
110 -154.2445282053 0.228E-03 0.4110157262 0.0139983539 8361.3821
111 -154.2445185607 0.226E-03 0.4109628483 0.0139967386 8424.0299
113 -154.2445226355 0.226E-03 0.4108715115 0.0140002369 8568.4832
115 -154.2444971752 0.223E-03 0.4107538124 0.0139941910 8571.3770
116 -154.2445080761 0.221E-03 0.4108823607 0.0139949821 8588.7813
117 -154.2445183409 0.219E-03 0.4110336277 0.0139945380 8599.1024
118 -154.2445013584 0.218E-03 0.4109275829 0.0139921314 8653.6994
119 -154.2445570010 0.217E-03 0.4112860596 0.0140009675 8665.5330
120 -154.2445303456 0.217E-03 0.4110661737 0.0139982554 8728.6652
121 -154.2445150451 0.216E-03 0.4109205691 0.0139968568 8776.5792
122 -154.2445551582 0.218E-03 0.4111805250 0.0140030877 8810.7781
123 -154.2445679546 0.217E-03 0.4113220433 0.0140039127 8895.1032
124 -154.2445711493 0.215E-03 0.4113910792 0.0140029782 8923.6358
125 -154.2445886552 0.214E-03 0.4114271464 0.0140082652 9017.4859
126 -154.2445947875 0.212E-03 0.4114212332 0.0140104731 9044.4040
127 -154.2446131997 0.211E-03 0.4114905794 0.0140150208 9104.6874
128 -154.2445922085 0.211E-03 0.4113552570 0.0140117800 9186.9196
129 -154.2445916402 0.209E-03 0.4113896243 0.0140108562 9202.1019
131 -154.2445884055 0.206E-03 0.4113428287 0.0140111203 9258.0850
132 -154.2445956588 0.205E-03 0.4113855568 0.0140122254 9291.2821
134 -154.2446557750 0.204E-03 0.4120006777 0.0140137033 9353.6477
137 -154.2446447114 0.199E-03 0.4119874306 0.0140111702 9453.6501
138 -154.2446344422 0.198E-03 0.4119131442 0.0140102976 9501.1375
139 -154.2446254513 0.197E-03 0.4118739328 0.0140091781 9555.4661
141 -154.2445925089 0.196E-03 0.4116203737 0.0140047075 9630.9600
142 -154.2445801540 0.195E-03 0.4115318236 0.0140027360 9685.8721
143 -154.2446085343 0.196E-03 0.4116892008 0.0140078409 9688.9186
144 -154.2445828094 0.196E-03 0.4115394891 0.0140030689 9703.0212
145 -154.2445813879 0.195E-03 0.4116059232 0.0140008920 9756.9017
147 -154.2445689289 0.192E-03 0.4114788734 0.0140001484 9859.6543
149 -154.2446019008 0.192E-03 0.4116022914 0.0140083861 9948.3341
150 -154.2445912824 0.191E-03 0.4115285842 0.0140069133 9988.1051
152 -154.2445757847 0.190E-03 0.4114171200 0.0140048090 10080.3081
153 -154.2445889473 0.190E-03 0.4115227618 0.0140064534 10138.4593
154 -154.2445682047 0.190E-03 0.4114170063 0.0140025812 10180.6870
155 -154.2445429181 0.190E-03 0.4112382605 0.0139987403 10243.4972
157 -154.2445157906 0.189E-03 0.4110162235 0.0139955565 10301.3740
159 -154.2444951201 0.187E-03 0.4108583474 0.0139932912 10405.6246
160 -154.2445012027 0.186E-03 0.4109193937 0.0139939064 10468.2175
161 -154.2445234120 0.182E-03 0.4110491215 0.0139980674 10497.7221
163 -154.2445464091 0.181E-03 0.4112141741 0.0140013232 10508.2205
165 -154.2445353781 0.180E-03 0.4110988998 0.0140002930 10608.1079
167 -154.2445223738 0.178E-03 0.4110791424 0.0139965721 10614.4243
168 -154.2445201432 0.177E-03 0.4110641857 0.0139965331 10618.2421
169 -154.2445211188 0.176E-03 0.4111058539 0.0139961939 10724.2821
170 -154.2445378313 0.176E-03 0.4112277220 0.0139982453 10790.1141
171 -154.2445255692 0.175E-03 0.4111554835 0.0139960737 10811.5653
172 -154.2445222550 0.174E-03 0.4110946385 0.0139966564 10841.3069
173 -154.2445224968 0.173E-03 0.4110864781 0.0139968583 10907.4765
174 -154.2445286086 0.172E-03 0.4111374499 0.0139973902 10932.7103
175 -154.2445328907 0.170E-03 0.4112360158 0.0139949914 11013.5921
177 -154.2445698512 0.172E-03 0.4114871187 0.0140008366 11072.8050
179 -154.2445457664 0.171E-03 0.4113514025 0.0139963963 11084.9441
181 -154.2445454007 0.169E-03 0.4113265797 0.0139971894 11122.7491
182 -154.2445601624 0.169E-03 0.4114601304 0.0139985668 11180.5948
185 -154.2445477602 0.167E-03 0.4114469261 0.0139947529 11253.2652
188 -154.2445130523 0.159E-03 0.4111526995 0.0139917324 11341.7897
191 -154.2444846370 0.157E-03 0.4109361273 0.0139883634 11438.3369
193 -154.2444534808 0.158E-03 0.4107367752 0.0139833316 11455.0026
194 -154.2444346505 0.158E-03 0.4106265601 0.0139799501 11508.1830
197 -154.2444418295 0.157E-03 0.4107249584 0.0139797602 11582.0673
199 -154.2444376608 0.155E-03 0.4106853972 0.0139793883 11644.0931
201 -154.2444351087 0.156E-03 0.4106687647 0.0139789838 11663.4241
202 -154.2444426023 0.151E-03 0.4107792892 0.0139784803 11668.5211
203 -154.2444422267 0.150E-03 0.4107738547 0.0139785844 11792.6041
207 -154.2444295454 0.148E-03 0.4106814838 0.0139769131 11796.8441
208 -154.2444319183 0.147E-03 0.4106932913 0.0139775057 11808.5328
209 -154.2444264003 0.146E-03 0.4106592057 0.0139765987 11896.2751
213 -154.2444065224 0.144E-03 0.4104886094 0.0139748446 11934.3660
214 -154.2443742522 0.139E-03 0.4102740723 0.0139694338 11967.8321
217 -154.2443918914 0.139E-03 0.4104519008 0.0139705818 11979.1071
218 -154.2443787110 0.139E-03 0.4103480263 0.0139689439 12046.2829
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.788349 GB ] [ VIRT MEM : 18.729095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41809.872956 s ] [ CPU TIME: 2929118.692996 s ] <<<<< ..
* Number of generators 10841785
.. >>>>> [ RES MEM : 14.788349 GB ] [ VIRT MEM : 18.729095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41809.896417 s ] [ CPU TIME: 2929118.716346 s ] <<<<< ..
* Number of selectors 10841785
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 11108553
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.17140933
# PT2 -0.07297268 0.00013806
# rPT2 -0.07196737 0.00013616
#
# E+PT2 -154.24438201 0.00013806
# E+rPT2 -154.24337670 0.00013616
# ============ =============================
N_det = 11108553
N_states = 1
N_sop = 498553
* State 1
< S^2 > = 2.647661580562198E-011
E = -154.171409328123
Variance = 0.410382178941905
PT norm = 0.118190654359303
PT2 = -7.297268205256396E-002
rPT2 = -7.196736767846051E-002
E+PT2 = -154.244382010176 +/- 1.380614346955578E-004
E+rPT2 = -154.243376695802 +/- 1.361594195728464E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.863269088904
Vee = 148.284181563056
Vecp = 0.000000000000000E+000
T = 153.884208390772
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0742 -154.27299689
-0.0761 -154.27770008
-0.0784 -154.27452918
-0.0804 -154.27940867
-0.0828 -154.28343143
-0.0911 -154.27908560
-0.1204 -154.26588404
=========== ===================
Wall time: 11:37:23
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