loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
c518fc6356
CBD/CBD_CIPSI/D4h/AVDZ/triplet_only/CBD_D4h.fci.out

4116 lines
195 KiB
Plaintext
Raw Normal View History

CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 01/03/2021 09:00:58
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.1.33:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017522 s ] [ CPU TIME: 2.546566 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019207 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032208 s ] [ CPU TIME: 3.451977 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045119 s ] [ CPU TIME: 4.258361 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065598 s ] [ CPU TIME: 5.545362 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020088 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109290 s ] [ CPU TIME: 8.435284 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.112120 s ] [ CPU TIME: 8.620629 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116573 s ] [ CPU TIME: 8.876849 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120616 s ] [ CPU TIME: 9.112899 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124028 s ] [ CPU TIME: 9.338413 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.125055 s ] [ CPU TIME: 9.409285 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021912 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.219257 s ] [ CPU TIME: 14.119540 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022064 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.222495 s ] [ CPU TIME: 14.336556 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022083 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.225897 s ] [ CPU TIME: 14.564677 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022087 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.228654 s ] [ CPU TIME: 14.750023 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 244.073244094849 MB
Number of AO integrals : 21361963
cpu time : 423.890072000000 s
wall time : 7.25800299644470 s ( x 58.4031271697794 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.253899 GB ] [ VIRT MEM : 5.403835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.503194 s ] [ CPU TIME: 434.765893 s ] <<<<< ..
Buffers : 73.84235 MB / core
2.941176 % in 6.37612891197205 s 352.582771301270 MB
98.52941 % in 8.71341300010681 s 355.774089813232 MB
Molecular integrals provided:
Size of MO map 355.518581390381 MB
Number of MO integrals: 18583778
cpu time : 591.428245000000 s
wall time : 10.4318871498108 s ( x 56.6942717560674 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.140621 GB ] [ VIRT MEM : 6.345722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.833935 s ] [ CPU TIME: 1026.067221 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.140621 GB ] [ VIRT MEM : 6.345722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.835589 s ] [ CPU TIME: 1026.184601 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.141365 GB ] [ VIRT MEM : 6.345722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.844618 s ] [ CPU TIME: 1026.825003 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.141365 GB ] [ VIRT MEM : 6.345722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.845295 s ] [ CPU TIME: 1026.873605 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.144379 GB ] [ VIRT MEM : 6.348709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.883299 s ] [ CPU TIME: 1029.570555 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.144650 GB ] [ VIRT MEM : 6.348709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.067040 s ] [ CPU TIME: 1040.738037 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.144650 GB ] [ VIRT MEM : 6.348709 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.067693 s ] [ CPU TIME: 1040.784788 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.144897 GB ] [ VIRT MEM : 6.351696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.068858 s ] [ CPU TIME: 1040.859167 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.159252 GB ] [ VIRT MEM : 6.379066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.071968 s ] [ CPU TIME: 1041.053547 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.159252 GB ] [ VIRT MEM : 6.379066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.072574 s ] [ CPU TIME: 1041.097467 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.159252 GB ] [ VIRT MEM : 6.379066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.073879 s ] [ CPU TIME: 1041.189080 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.159252 GB ] [ VIRT MEM : 6.379066 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.074521 s ] [ CPU TIME: 1041.234344 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.065109 GB ] [ VIRT MEM : 8.286301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.213539 s ] [ CPU TIME: 1107.645192 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.065109 GB ] [ VIRT MEM : 8.286301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.215519 s ] [ CPU TIME: 1107.655947 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.067379 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.654584 s ] [ CPU TIME: 1109.643143 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.067379 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.655649 s ] [ CPU TIME: 1109.714583 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.067379 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.795162 s ] [ CPU TIME: 1119.242719 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.067379 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.812088 s ] [ CPU TIME: 1120.424326 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.048195 s ] [ CPU TIME: 1135.894708 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.069607 s ] [ CPU TIME: 1137.376056 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.070559 s ] [ CPU TIME: 1137.376470 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.071329 s ] [ CPU TIME: 1137.376904 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.071521 s ] [ CPU TIME: 1137.377037 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.067558 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.072365 s ] [ CPU TIME: 1137.377460 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.072666 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.096292 s ] [ CPU TIME: 1138.892490 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.072666 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.097451 s ] [ CPU TIME: 1138.972836 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 3.072666 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.121237 s ] [ CPU TIME: 1140.646917 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.072666 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.128376 s ] [ CPU TIME: 1141.149391 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.072910 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.131496 s ] [ CPU TIME: 1141.369707 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.073311 GB ] [ VIRT MEM : 8.352520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.132391 s ] [ CPU TIME: 1141.423950 s ] <<<<< ..
* Energy of state 1 -153.6641098108884
* S^2 of state 1 2.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.700920 s ] [ CPU TIME: 1161.402761 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.701698 s ] [ CPU TIME: 1161.457006 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.703688 s ] [ CPU TIME: 1161.595625 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.704117 s ] [ CPU TIME: 1161.625747 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.073437 GB ] [ VIRT MEM : 8.357273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.704391 s ] [ CPU TIME: 1161.645332 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6641098108884
* 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 : 3.076019 GB ] [ VIRT MEM : 8.368927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.742673 s ] [ CPU TIME: 1163.567499 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.076500 GB ] [ VIRT MEM : 8.368927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.697768 s ] [ CPU TIME: 1176.305190 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.076694 GB ] [ VIRT MEM : 8.368927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.703042 s ] [ CPU TIME: 1176.667680 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 9
* Number of unique beta determinants 5
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.076748 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.914033 s ] [ CPU TIME: 1191.381419 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1969607635110216E-10
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.66410981
# PT2 -0.62269698 0.00000000
# rPT2 -0.47619454 0.00000000
#
# E+PT2 -154.28680679 0.00000000
# E+rPT2 -154.14030436 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 3
* State 1
< S^2 > = 2.00000000000000
E = -153.664109810888
Variance = 1.61674962550318
PT norm = 0.554664293110410
PT2 = -0.622696976508511
rPT2 = -0.476194544774079
E+PT2 = -154.286806787397 +/- 0.000000000000000E+000
E+rPT2 = -154.140304355662 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.076748 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.915732 s ] [ CPU TIME: 1191.500784 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 = 99.4498196070447
Ven = -556.447024648530
Vee = 149.812720055318
Vecp = 0.000000000000000E+000
T = 153.520375175280
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.076786 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.933288 s ] [ CPU TIME: 1192.694046 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.076786 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.935900 s ] [ CPU TIME: 1192.868592 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.076786 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.938389 s ] [ CPU TIME: 1193.035940 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.077023 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.219434 s ] [ CPU TIME: 1212.759863 s ] <<<<< ..
* Energy of state 1 -153.6853428169694
* S^2 of state 1 2.000000000000000
* Saved determinants 9
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.077198 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.443855 s ] [ CPU TIME: 1242.136837 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 3.077198 GB ] [ VIRT MEM : 8.368931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.444148 s ] [ CPU TIME: 1242.157744 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6853428169694
.. >>>>> [ RES MEM : 3.080719 GB ] [ VIRT MEM : 8.372841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.450481 s ] [ CPU TIME: 1242.602881 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 3.080719 GB ] [ VIRT MEM : 8.372841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.450750 s ] [ CPU TIME: 1242.622452 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8923263661563397E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -154.2660849055 0.00 1.5822790708 0.2584256839 0.4156
========== ================= =========== =============== =============== =================
n_d = 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.083477 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.884806 s ] [ CPU TIME: 1257.838400 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 3.083477 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.885112 s ] [ CPU TIME: 1257.861034 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4398653622524915E-01
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68534282
# PT2 -0.58074209 0.00000000
# rPT2 -0.46148302 0.00000000
#
# E+PT2 -154.26608491 0.00000000
# E+rPT2 -154.14682584 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 3
* State 1
< S^2 > = 2.00000000000000
E = -153.685342816969
Variance = 1.58227907075559
PT norm = 0.508355863424151
PT2 = -0.580742088540134
rPT2 = -0.461483022780205
E+PT2 = -154.266084905510 +/- 0.000000000000000E+000
E+rPT2 = -154.146825839750 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.396022972809
Vee = 149.725771260725
Vecp = 0.000000000000000E+000
T = 153.535089288070
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4762 -154.35139707
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.083500 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.276609 s ] [ CPU TIME: 1278.760660 s ] <<<<< ..
* Energy of state 1 -153.6948785014276
* S^2 of state 1 2.000000000000000
* Saved determinants 22
--------------------------------------------------------------------------------
* Number of unique beta determinants 8
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.083675 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.995763 s ] [ CPU TIME: 1294.631811 s ] <<<<< ..
* Number of generators 14
.. >>>>> [ RES MEM : 3.083675 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.996065 s ] [ CPU TIME: 1294.653642 s ] <<<<< ..
* Number of selectors 14
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6948785014276
.. >>>>> [ RES MEM : 3.083675 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.000433 s ] [ CPU TIME: 1294.962609 s ] <<<<< ..
* Number of generators 14
.. >>>>> [ RES MEM : 3.083675 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.000704 s ] [ CPU TIME: 1294.982553 s ] <<<<< ..
* Number of selectors 14
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 14
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9063950851559638E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
13 -154.2553266144 0.00 1.5619565689 0.2402272306 0.4805
========== ================= =========== =============== =============== =================
n_d = 22
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.084148 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.498573 s ] [ CPU TIME: 1314.124594 s ] <<<<< ..
* Number of generators 14
.. >>>>> [ RES MEM : 3.084148 GB ] [ VIRT MEM : 8.375114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.498852 s ] [ CPU TIME: 1314.145110 s ] <<<<< ..
* Number of selectors 14
* 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 0.6374814563715495E-01
Summary at N_det = 22
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69487850
# PT2 -0.56044811 0.00000000
# rPT2 -0.45189148 0.00000000
#
# E+PT2 -154.25532661 0.00000000
# E+rPT2 -154.14676998 0.00000000
# ============ =============================
N_det = 22
N_states = 1
N_sop = 7
* State 1
< S^2 > = 2.00000000000000
E = -153.694878501428
Variance = 1.56195656889291
PT norm = 0.490129809903976
PT2 = -0.560448112977401
rPT2 = -0.451891475343530
E+PT2 = -154.255326614405 +/- 0.000000000000000E+000
E+rPT2 = -154.146769976771 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.481130857609
Vee = 149.760364341266
Vecp = 0.000000000000000E+000
T = 153.576068407870
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4615 -154.14413808
-0.4762 -154.27473924
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.086365 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.560824 s ] [ CPU TIME: 1318.437900 s ] <<<<< ..
* Energy of state 1 -153.7019413191986
* S^2 of state 1 2.000000000000000
* Saved determinants 47
--------------------------------------------------------------------------------
* Number of unique beta determinants 18
* Number of unique alpha determinants 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.086506 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.198847 s ] [ CPU TIME: 1333.422262 s ] <<<<< ..
* Number of generators 45
.. >>>>> [ RES MEM : 3.086506 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.199149 s ] [ CPU TIME: 1333.444113 s ] <<<<< ..
* Number of selectors 45
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7019413191986
.. >>>>> [ RES MEM : 3.086506 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.202965 s ] [ CPU TIME: 1333.712654 s ] <<<<< ..
* Number of generators 45
.. >>>>> [ RES MEM : 3.086506 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.203252 s ] [ CPU TIME: 1333.734459 s ] <<<<< ..
* Number of selectors 45
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 45
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9334873966872692E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
44 -154.2500984228 0.00 1.5475893966 0.2304500224 0.7500
========== ================= =========== =============== =============== =================
n_d = 47
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.086895 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.981586 s ] [ CPU TIME: 1369.884236 s ] <<<<< ..
* Number of generators 45
.. >>>>> [ RES MEM : 3.086895 GB ] [ VIRT MEM : 8.517525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.981855 s ] [ CPU TIME: 1369.901587 s ] <<<<< ..
* Number of selectors 45
* 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 0.7827348483463797E-01
Summary at N_det = 47
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70194132
# PT2 -0.54815710 0.00000000
# rPT2 -0.44549319 0.00000000
#
# E+PT2 -154.25009842 0.00000000
# E+rPT2 -154.14743451 0.00000000
# ============ =============================
N_det = 47
N_states = 1
N_sop = 17
* State 1
< S^2 > = 2.00000000000000
E = -153.701941319199
Variance = 1.54758939664724
PT norm = 0.480052103804554
PT2 = -0.548157103642178
rPT2 = -0.445493188408917
E+PT2 = -154.250098422841 +/- 0.000000000000000E+000
E+rPT2 = -154.147434507607 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.474410196669
Vee = 149.739086513557
Vecp = 0.000000000000000E+000
T = 153.583562756869
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4519 -154.19370376
-0.4615 -154.16268543
-0.4762 -154.24948334
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.089424 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.250232 s ] [ CPU TIME: 1385.121406 s ] <<<<< ..
* Energy of state 1 -153.7106465014250
* S^2 of state 1 2.000000000000000
* Saved determinants 97
--------------------------------------------------------------------------------
* Number of unique beta determinants 36
* Number of unique alpha determinants 62
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.089539 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.552585 s ] [ CPU TIME: 1406.396446 s ] <<<<< ..
* Number of generators 96
.. >>>>> [ RES MEM : 3.089539 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.552862 s ] [ CPU TIME: 1406.417050 s ] <<<<< ..
* Number of selectors 96
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7106465014250
.. >>>>> [ RES MEM : 3.089539 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.556941 s ] [ CPU TIME: 1406.709197 s ] <<<<< ..
* Number of generators 96
.. >>>>> [ RES MEM : 3.089539 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.557236 s ] [ CPU TIME: 1406.730724 s ] <<<<< ..
* Number of selectors 96
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 96
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9876422286033630E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2188682119 0.393E-01 1.5609867203 0.1957734126 1.1206
95 -154.2446949754 0.00 1.5277443506 0.2205445065 1.1340
========== ================= =========== =============== =============== =================
n_d = 97
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.090767 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.735721 s ] [ CPU TIME: 1473.775457 s ] <<<<< ..
* Number of generators 96
.. >>>>> [ RES MEM : 3.090767 GB ] [ VIRT MEM : 8.525482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.736054 s ] [ CPU TIME: 1473.796491 s ] <<<<< ..
* Number of selectors 96
* 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 0.9613309450726180E-01
Summary at N_det = 97
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71064650
# PT2 -0.53404847 0.00000000
# rPT2 -0.43754937 0.00000000
#
# E+PT2 -154.24469498 0.00000000
# E+rPT2 -154.14819587 0.00000000
# ============ =============================
N_det = 97
N_states = 1
N_sop = 34
* State 1
< S^2 > = 2.00000000000000
E = -153.710646501425
Variance = 1.52774435064654
PT norm = 0.469621663187903
PT2 = -0.534048474023871
rPT2 = -0.437549365192603
E+PT2 = -154.244694975449 +/- 0.000000000000000E+000
E+rPT2 = -154.148195866618 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.484028224527
Vee = 149.730532712374
Vecp = 0.000000000000000E+000
T = 153.593029403683
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4455 -154.19013186
-0.4519 -154.19164332
-0.4615 -154.17385957
-0.4762 -154.23224046
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.103611 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.000755 s ] [ CPU TIME: 1489.824609 s ] <<<<< ..
* Energy of state 1 -153.7221072434266
* S^2 of state 1 2.000000000000000
* Saved determinants 195
--------------------------------------------------------------------------------
* Number of unique beta determinants 77
* Number of unique alpha determinants 125
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.103672 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.178215 s ] [ CPU TIME: 1502.313422 s ] <<<<< ..
* Number of generators 194
.. >>>>> [ RES MEM : 3.103672 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.178494 s ] [ CPU TIME: 1502.334415 s ] <<<<< ..
* Number of selectors 194
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7221072434266
.. >>>>> [ RES MEM : 3.103672 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.182331 s ] [ CPU TIME: 1502.608996 s ] <<<<< ..
* Number of generators 194
.. >>>>> [ RES MEM : 3.103672 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.182605 s ] [ CPU TIME: 1502.629398 s ] <<<<< ..
* Number of selectors 194
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 194
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1093780390918255E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2076996150 0.436E-01 1.5302857622 0.1821954816 1.5936
192 -154.2388628651 0.00 1.5025781890 0.2088195000 1.6211
========== ================= =========== =============== =============== =================
n_d = 195
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.104877 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.828567 s ] [ CPU TIME: 1611.442232 s ] <<<<< ..
* Number of generators 194
.. >>>>> [ RES MEM : 3.104877 GB ] [ VIRT MEM : 8.549057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.828852 s ] [ CPU TIME: 1611.461343 s ] <<<<< ..
* Number of selectors 194
* 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 0.1194628083399651
Summary at N_det = 195
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72210724
# PT2 -0.51675562 0.00000000
# rPT2 -0.42748783 0.00000000
#
# E+PT2 -154.23886287 0.00000000
# E+rPT2 -154.14959507 0.00000000
# ============ =============================
N_det = 195
N_states = 1
N_sop = 66
* State 1
< S^2 > = 2.00000000000000
E = -153.722107243427
Variance = 1.50257818897053
PT norm = 0.456967723149945
PT2 = -0.516755621638619
rPT2 = -0.427487827287910
E+PT2 = -154.238862865065 +/- 0.000000000000000E+000
E+rPT2 = -154.149595070715 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.484344441204
Vee = 149.712864112716
Vecp = 0.000000000000000E+000
T = 153.599553478017
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4375 -154.20904351
-0.4455 -154.20119107
-0.4519 -154.19854985
-0.4615 -154.18546825
-0.4762 -154.22224952
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.972342 s ] [ CPU TIME: 1621.532197 s ] <<<<< ..
* Energy of state 1 -153.7338968313010
* S^2 of state 1 2.000000000000000
* Saved determinants 403
--------------------------------------------------------------------------------
* Number of unique beta determinants 156
* Number of unique alpha determinants 233
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.359533 s ] [ CPU TIME: 1642.574390 s ] <<<<< ..
* Number of generators 379
.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.359810 s ] [ CPU TIME: 1642.594654 s ] <<<<< ..
* Number of selectors 379
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7338968313010
.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.364267 s ] [ CPU TIME: 1642.909613 s ] <<<<< ..
* Number of generators 379
.. >>>>> [ RES MEM : 3.197502 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.364537 s ] [ CPU TIME: 1642.929260 s ] <<<<< ..
* Number of selectors 379
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 379
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1318990934640169E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1628395837 0.886E-01 1.4030611953 0.1571369112 1.7771
368 -154.2338252550 0.189E-02 1.4801196390 0.1978309495 2.7968
373 -154.2343498374 0.00 1.4774972611 0.1984659236 2.8132
========== ================= =========== =============== =============== =================
n_d = 403
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.198574 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.197211 s ] [ CPU TIME: 1834.193745 s ] <<<<< ..
* Number of generators 379
.. >>>>> [ RES MEM : 3.198574 GB ] [ VIRT MEM : 8.635639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.197484 s ] [ CPU TIME: 1834.211876 s ] <<<<< ..
* Number of selectors 379
* 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 0.1431925090764023
Summary at N_det = 403
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.73389683
# PT2 -0.50045301 0.00000000
# rPT2 -0.41757800 0.00000000
#
# E+PT2 -154.23434984 0.00000000
# E+rPT2 -154.15147483 0.00000000
# ============ =============================
N_det = 403
N_states = 1
N_sop = 122
* State 1
< S^2 > = 2.00000000000000
E = -153.733896831301
Variance = 1.47749726112719
PT norm = 0.445495144342153
PT2 = -0.500453006067293
rPT2 = -0.417578002176706
E+PT2 = -154.234349837368 +/- 0.000000000000000E+000
E+rPT2 = -154.151474833478 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.480259109720
Vee = 149.687388816052
Vecp = 0.000000000000000E+000
T = 153.609153855322
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4275 -154.23068386
-0.4375 -154.21992258
-0.4455 -154.21182507
-0.4519 -154.20756716
-0.4615 -154.19650157
-0.4762 -154.21957857
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.576927 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.744632 s ] [ CPU TIME: 1869.983032 s ] <<<<< ..
* Energy of state 1 -153.7486163136108
* S^2 of state 1 2.000000000000000
* Saved determinants 808
--------------------------------------------------------------------------------
* Number of unique beta determinants 287
* Number of unique alpha determinants 441
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.577366 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.938515 s ] [ CPU TIME: 1883.170699 s ] <<<<< ..
* Number of generators 762
.. >>>>> [ RES MEM : 3.577366 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.938793 s ] [ CPU TIME: 1883.191112 s ] <<<<< ..
* Number of selectors 762
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7486163136108
.. >>>>> [ RES MEM : 3.577366 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.943135 s ] [ CPU TIME: 1883.497821 s ] <<<<< ..
* Number of generators 762
.. >>>>> [ RES MEM : 3.577366 GB ] [ VIRT MEM : 9.137764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.943458 s ] [ CPU TIME: 1883.521204 s ] <<<<< ..
* Number of selectors 762
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 762
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1757563553750515E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1656412655 0.777E-01 1.3633388841 0.1501093534 2.3589
451 -154.2278762920 0.157E-02 1.4426619223 0.1850067615 3.4955
634 -154.2286427469 0.131E-02 1.4429452979 0.1855113316 4.5212
741 -154.2291650895 0.118E-02 1.4442098203 0.1857643933 5.5336
755 -154.2296749143 0.00 1.4462203074 0.1859613370 5.6533
========== ================= =========== =============== =============== =================
n_d = 808
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.492596 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.627747 s ] [ CPU TIME: 2259.744846 s ] <<<<< ..
* Number of generators 762
.. >>>>> [ RES MEM : 3.492596 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.628051 s ] [ CPU TIME: 2259.763822 s ] <<<<< ..
* Number of selectors 762
* 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 0.1724150789644646
Summary at N_det = 808
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74861631
# PT2 -0.48105860 0.00000000
# rPT2 -0.40562756 0.00000000
#
# E+PT2 -154.22967491 0.00000000
# E+rPT2 -154.15424387 0.00000000
# ============ =============================
N_det = 808
N_states = 1
N_sop = 202
* State 1
< S^2 > = 2.00000000000000
E = -153.748616313611
Variance = 1.44622030741810
PT norm = 0.431232346861074
PT2 = -0.481058600640648
rPT2 = -0.405627557695871
E+PT2 = -154.229674914251 +/- 0.000000000000000E+000
E+rPT2 = -154.154243871307 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.470081279502
Vee = 149.656172178650
Vecp = 0.000000000000000E+000
T = 153.615473180197
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4176 -154.24823184
-0.4275 -154.24069807
-0.4375 -154.23121111
-0.4455 -154.22326733
-0.4519 -154.21816534
-0.4615 -154.20833745
-0.4762 -154.22190168
=========== ===================
* Number of unique alpha determinants 812
* Number of unique beta determinants 507
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.493702 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.701215 s ] [ CPU TIME: 2264.354419 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.493702 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.702014 s ] [ CPU TIME: 2264.409248 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.493702 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.702600 s ] [ CPU TIME: 2264.450082 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.493702 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.702874 s ] [ CPU TIME: 2264.469068 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1621
* Number of threads for diagonalization 72
* Memory(Gb) 0.4673127084970474E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7486850207 2.000036 0.111E-01
2 -153.7692549352 2.000004 0.747E-03
3 -153.7694578930 2.000001 0.726E-04
4 -153.7694874197 2.000000 0.169E-05
5 -153.7694889806 2.000000 0.323E-07
6 -153.7694890341 2.000000 0.801E-09
7 -153.7694890354 2.000000 0.161E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.494644 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.739426 s ] [ CPU TIME: 2267.011264 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.494644 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.739738 s ] [ CPU TIME: 2267.034128 s ] <<<<< ..
* Energy of state 1 -153.7694890353514
* S^2 of state 1 1.999999944836598
* Saved determinants 1621
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.494846 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.885413 s ] [ CPU TIME: 2276.351609 s ] <<<<< ..
* Number of generators 1547
.. >>>>> [ RES MEM : 3.494846 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.885700 s ] [ CPU TIME: 2276.372458 s ] <<<<< ..
* Number of selectors 1547
* Number of comb teeth 33
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7694890353514
.. >>>>> [ RES MEM : 3.494846 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.899828 s ] [ CPU TIME: 2277.358416 s ] <<<<< ..
* Number of generators 1547
.. >>>>> [ RES MEM : 3.494846 GB ] [ VIRT MEM : 9.050079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.900121 s ] [ CPU TIME: 2277.379327 s ] <<<<< ..
* Number of selectors 1547
* Number of comb teeth 33
* pt2_n_tasks_max 1
* Number of tasks 1547
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2638096619397402E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2241752982 0.233E-03 1.4000859227 0.1708518614 3.7243
========== ================= =========== =============== =============== =================
n_d = 1621
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.223370 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.130871 s ] [ CPU TIME: 2570.071791 s ] <<<<< ..
* Number of generators 1547
.. >>>>> [ RES MEM : 3.223370 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.131180 s ] [ CPU TIME: 2570.091019 s ] <<<<< ..
* Number of selectors 1547
* Number of comb teeth 33
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2133834233182676
Summary at N_det = 1621
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.76948904
# PT2 -0.45485232 0.00003770
# rPT2 -0.38846994 0.00003220
#
# E+PT2 -154.22434136 0.00003770
# E+rPT2 -154.15795897 0.00003220
# ============ =============================
N_det = 1621
N_states = 1
N_sop = 362
* State 1
< S^2 > = 1.99999994483660
E = -153.769489035351
Variance = 1.40095743646634
PT norm = 0.413378338220487
PT2 = -0.454852319880715
rPT2 = -0.388469936037192
E+PT2 = -154.224341355232 +/- 3.769728591109993E-005
E+rPT2 = -154.157958971389 +/- 3.219564154471322E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.480197818926
Vee = 149.626515396059
Vecp = 0.000000000000000E+000
T = 153.634373780471
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4056 -154.24207347
-0.4176 -154.24435541
-0.4275 -154.24200881
-0.4375 -154.23660053
-0.4455 -154.23081144
-0.4519 -154.22637193
-0.4615 -154.21849790
=========== ===================
* Number of unique alpha determinants 1494
* Number of unique beta determinants 864
.. >>>>> [ RES MEM : 3.223774 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.185560 s ] [ CPU TIME: 2573.708828 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3244
* Number of threads for diagonalization 72
* Memory(Gb) 0.8840288966894150E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7695289367 2.000023 0.140E-01
2 -153.7976278591 2.000006 0.843E-03
3 -153.7979261337 2.000001 0.968E-04
4 -153.7979745414 2.000000 0.211E-05
5 -153.7979770753 2.000000 0.616E-07
6 -153.7979771737 2.000000 0.228E-08
7 -153.7979771771 2.000000 0.573E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.227844 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.228368 s ] [ CPU TIME: 2576.773254 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.227844 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.228696 s ] [ CPU TIME: 2576.797933 s ] <<<<< ..
* Energy of state 1 -153.7979771771238
* S^2 of state 1 2.000000010239483
* Saved determinants 3244
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.227909 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.428627 s ] [ CPU TIME: 2588.858295 s ] <<<<< ..
* Number of generators 3130
.. >>>>> [ RES MEM : 3.227909 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.428926 s ] [ CPU TIME: 2588.880001 s ] <<<<< ..
* Number of selectors 3130
* Number of comb teeth 47
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7979771771238
.. >>>>> [ RES MEM : 3.227909 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.441912 s ] [ CPU TIME: 2589.786159 s ] <<<<< ..
* Number of generators 3130
.. >>>>> [ RES MEM : 3.227909 GB ] [ VIRT MEM : 8.815636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.442184 s ] [ CPU TIME: 2589.805348 s ] <<<<< ..
* Number of selectors 3130
* Number of comb teeth 47
* pt2_n_tasks_max 1
* Number of tasks 3130
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4395807944238186E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2177583002 0.166E-03 1.3371575962 0.1518352189 5.5252
========== ================= =========== =============== =============== =================
n_d = 3244
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.250202 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.674683 s ] [ CPU TIME: 3012.583721 s ] <<<<< ..
* Number of generators 3130
.. >>>>> [ RES MEM : 3.250202 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.674995 s ] [ CPU TIME: 3012.602244 s ] <<<<< ..
* Number of selectors 3130
* Number of comb teeth 47
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2687037663372211
Summary at N_det = 3244
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.79797718
# PT2 -0.41962641 0.00005228
# rPT2 -0.36432947 0.00004539
#
# E+PT2 -154.21760358 0.00005228
# E+rPT2 -154.16230665 0.00004539
# ============ =============================
N_det = 3244
N_states = 1
N_sop = 626
* State 1
< S^2 > = 2.00000001023948
E = -153.797977177124
Variance = 1.33703996588480
PT norm = 0.389586043406038
PT2 = -0.419626407746280
rPT2 = -0.364329469882977
E+PT2 = -154.217603584870 +/- 5.227507585652294E-005
E+rPT2 = -154.162306647007 +/- 4.538644452142018E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.503605385360
Vee = 149.592297433863
Vecp = 0.000000000000000E+000
T = 153.663511167328
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3885 -154.22792205
-0.4056 -154.23317636
-0.4176 -154.23644296
-0.4275 -154.23687804
-0.4375 -154.23491551
-0.4455 -154.23184630
-0.4519 -154.22903029
=========== ===================
* Number of unique alpha determinants 2787
* Number of unique beta determinants 1515
.. >>>>> [ RES MEM : 3.250557 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.373745 s ] [ CPU TIME: 3044.634817 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6490
* Number of threads for diagonalization 72
* Memory(Gb) 0.1696486771106720E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7979982226 2.000012 0.163E-01
2 -153.8340920001 2.000004 0.761E-03
3 -153.8344265814 2.000001 0.874E-04
4 -153.8344728438 2.000000 0.140E-05
5 -153.8344747458 2.000000 0.386E-07
6 -153.8344748080 2.000000 0.162E-08
7 -153.8344748105 2.000000 0.608E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.256615 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.480107 s ] [ CPU TIME: 3052.241342 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.256615 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.480393 s ] [ CPU TIME: 3052.263531 s ] <<<<< ..
* Energy of state 1 -153.8344748104673
* S^2 of state 1 2.000000001468864
* Saved determinants 6490
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.257999 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.812255 s ] [ CPU TIME: 3071.521062 s ] <<<<< ..
* Number of generators 6295
.. >>>>> [ RES MEM : 3.257999 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.812562 s ] [ CPU TIME: 3071.543691 s ] <<<<< ..
* Number of selectors 6295
* Number of comb teeth 62
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8344748104673
.. >>>>> [ RES MEM : 3.257999 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.825521 s ] [ CPU TIME: 3072.447888 s ] <<<<< ..
* Number of generators 6295
.. >>>>> [ RES MEM : 3.257999 GB ] [ VIRT MEM : 8.805950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.825817 s ] [ CPU TIME: 3072.469209 s ] <<<<< ..
* Number of selectors 6295
* Number of comb teeth 62
* pt2_n_tasks_max 1
* Number of tasks 6295
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7911189142614602E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2112893712 0.805E-03 1.2478381471 0.1305157517 9.7216
35 -154.2119165294 0.820E-04 1.2499312662 0.1306916810 10.9316
36 -154.2119282626 0.744E-04 1.2499629517 0.1306950880 12.0536
========== ================= =========== =============== =============== =================
n_d = 6490
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.254574 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.948764 s ] [ CPU TIME: 3924.419760 s ] <<<<< ..
* Number of generators 6295
.. >>>>> [ RES MEM : 3.254574 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.949073 s ] [ CPU TIME: 3924.442744 s ] <<<<< ..
* Number of selectors 6295
* Number of comb teeth 62
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3379301440074360
Summary at N_det = 6490
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.83447481
# PT2 -0.37739668 0.00007351
# rPT2 -0.33377765 0.00006501
#
# E+PT2 -154.21187149 0.00007351
# E+rPT2 -154.16825246 0.00006501
# ============ =============================
N_det = 6490
N_states = 1
N_sop = 1123
* State 1
< S^2 > = 2.00000000146886
E = -153.834474810467
Variance = 1.24967915233031
PT norm = 0.361500881097417
PT2 = -0.377396681656012
rPT2 = -0.333777654180233
E+PT2 = -154.211871492123 +/- 7.350825590743689E-005
E+rPT2 = -154.168252464648 +/- 6.501226537552869E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.538637900081
Vee = 149.554404637104
Vecp = 0.000000000000000E+000
T = 153.699938845465
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3643 -154.23321034
-0.3885 -154.23110749
-0.4056 -154.23270725
-0.4176 -154.23445590
-0.4275 -154.23498372
-0.4375 -154.23412963
-0.4455 -154.23241455
=========== ===================
* Number of unique alpha determinants 5077
* Number of unique beta determinants 2601
.. >>>>> [ RES MEM : 3.255440 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.481055 s ] [ CPU TIME: 3944.551167 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 12986
* Number of threads for diagonalization 72
* Memory(Gb) 0.3234490007162094E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8344774704 2.000001 0.189E-01
2 -153.8793169441 2.000008 0.997E-03
3 -153.8797812943 2.000001 0.951E-04
4 -153.8798488012 2.000000 0.188E-05
5 -153.8798518145 2.000000 0.545E-07
6 -153.8798519177 2.000000 0.232E-08
7 -153.8798519218 2.000000 0.857E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.267509 GB ] [ VIRT MEM : 8.806297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.659223 s ] [ CPU TIME: 3957.169411 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.264458 GB ] [ VIRT MEM : 8.800488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.660060 s ] [ CPU TIME: 3957.229249 s ] <<<<< ..
* Energy of state 1 -153.8798519217666
* S^2 of state 1 1.999999983693490
* Saved determinants 12986
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.256817 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.691393 s ] [ CPU TIME: 3991.404667 s ] <<<<< ..
* Number of generators 12656
.. >>>>> [ RES MEM : 3.256817 GB ] [ VIRT MEM : 8.791767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.691712 s ] [ CPU TIME: 3991.428277 s ] <<<<< ..
* Number of selectors 12656
* Number of comb teeth 77
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.8798519217666
.. >>>>> [ RES MEM : 3.261536 GB ] [ VIRT MEM : 8.798550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.706141 s ] [ CPU TIME: 3992.449261 s ] <<<<< ..
* Number of generators 12656
.. >>>>> [ RES MEM : 3.261536 GB ] [ VIRT MEM : 8.798550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.706452 s ] [ CPU TIME: 3992.472139 s ] <<<<< ..
* Number of selectors 12656
* Number of comb teeth 77
* pt2_n_tasks_max 2
* Number of tasks 12899
* Number of fragmented tasks 243
* Number of threads for PT2 72
* Memory (Gb) 0.1494998973608017
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2068538580 0.409E-03 1.1354683840 0.1075711420 8.6825
12 -154.2078137865 0.267E-03 1.1414970468 0.1077021448 9.7992
========== ================= =========== =============== =============== =================
n_d = 12986
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.421658 GB ] [ VIRT MEM : 8.940556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.340049 s ] [ CPU TIME: 4746.728113 s ] <<<<< ..
* Number of generators 12656
.. >>>>> [ RES MEM : 3.421658 GB ] [ VIRT MEM : 8.940556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.340328 s ] [ CPU TIME: 4746.749737 s ] <<<<< ..
* Number of selectors 12656
* Number of comb teeth 77
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4215341722471105
Summary at N_det = 12986
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.87985192
# PT2 -0.32794552 0.00020317
# rPT2 -0.29606008 0.00018342
#
# E+PT2 -154.20779745 0.00020317
# E+rPT2 -154.17591200 0.00018342
# ============ =============================
N_det = 12986
N_states = 1
N_sop = 1974
* State 1
< S^2 > = 1.99999998369349
E = -153.879851921767
Variance = 1.14140903189445
PT norm = 0.328175642214161
PT2 = -0.327945523943254
rPT2 = -0.296060075249571
E+PT2 = -154.207797445710 +/- 2.031726886901478E-004
E+rPT2 = -154.175911997016 +/- 1.834186384951880E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.524067585111
Vee = 149.469471629258
Vecp = 0.000000000000000E+000
T = 153.724924427042
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3338 -154.23603467
-0.3643 -154.23491429
-0.3885 -154.23343764
-0.4056 -154.23381012
-0.4176 -154.23461777
-0.4275 -154.23490190
-0.4375 -154.23440721
=========== ===================
* Number of unique alpha determinants 9399
* Number of unique beta determinants 4426
.. >>>>> [ RES MEM : 3.425259 GB ] [ VIRT MEM : 8.943428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.655228 s ] [ CPU TIME: 4769.106186 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 25984
* Number of threads for diagonalization 72
* Memory(Gb) 0.6235074996948242E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8798533438 2.000001 0.208E-01
2 -153.9339598517 2.000006 0.101E-02
3 -153.9344944618 2.000001 0.790E-04
4 -153.9345622152 2.000000 0.177E-05
5 -153.9345651588 2.000000 0.662E-07
6 -153.9345652872 2.000000 0.263E-08
7 -153.9345652922 2.000000 0.843E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.449787 GB ] [ VIRT MEM : 8.972691 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.125310 s ] [ CPU TIME: 4802.863405 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.440479 GB ] [ VIRT MEM : 8.955151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.126912 s ] [ CPU TIME: 4802.979096 s ] <<<<< ..
* Energy of state 1 -153.9345652922408
* S^2 of state 1 1.999999999964964
* Saved determinants 25984
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.434395 GB ] [ VIRT MEM : 8.947338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.625800 s ] [ CPU TIME: 4825.975031 s ] <<<<< ..
* Number of generators 25350
.. >>>>> [ RES MEM : 3.434395 GB ] [ VIRT MEM : 8.947338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.626170 s ] [ CPU TIME: 4826.001781 s ] <<<<< ..
* Number of selectors 25350
* Number of comb teeth 92
* pt2_n_tasks_max 3
* PT2 Energy denominator -153.9345652922408
.. >>>>> [ RES MEM : 3.437107 GB ] [ VIRT MEM : 8.948898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.644052 s ] [ CPU TIME: 4827.266947 s ] <<<<< ..
* Number of generators 25350
.. >>>>> [ RES MEM : 3.437107 GB ] [ VIRT MEM : 8.948898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.644385 s ] [ CPU TIME: 4827.291465 s ] <<<<< ..
* Number of selectors 25350
* Number of comb teeth 92
* pt2_n_tasks_max 3
* Number of tasks 26094
* Number of fragmented tasks 372
* Number of threads for PT2 72
* Memory (Gb) 0.2903027478605509
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2046610271 0.737E-03 0.9981085786 0.0834291608 10.7551
9 -154.2058711524 0.296E-03 1.0031746420 0.0837487455 12.8750
14 -154.2059738325 0.254E-03 1.0034999922 0.0837794261 15.2401
15 -154.2059493076 0.237E-03 1.0033215270 0.0837752337 18.8013
========== ================= =========== =============== =============== =================
n_d = 25984
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.693527 GB ] [ VIRT MEM : 9.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.550838 s ] [ CPU TIME: 6174.556204 s ] <<<<< ..
* Number of generators 25350
.. >>>>> [ RES MEM : 3.693527 GB ] [ VIRT MEM : 9.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.551171 s ] [ CPU TIME: 6174.580482 s ] <<<<< ..
* Number of selectors 25350
* Number of comb teeth 92
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5190921402841115
Summary at N_det = 25984
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.93456529
# PT2 -0.27156158 0.00024173
# rPT2 -0.25056085 0.00022304
#
# E+PT2 -154.20612687 0.00024173
# E+rPT2 -154.18512614 0.00022304
# ============ =============================
N_det = 25984
N_states = 1
N_sop = 3491
* State 1
< S^2 > = 1.99999999996496
E = -153.934565292241
Variance = 1.00424365718552
PT norm = 0.289508009786648
PT2 = -0.271561576990705
rPT2 = -0.250560847673279
E+PT2 = -154.206126869231 +/- 2.417335526648988E-004
E+rPT2 = -154.185126139914 +/- 2.230395203105753E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.527043431328
Vee = 149.380568729790
Vecp = 0.000000000000000E+000
T = 153.762089802253
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2961 -154.23586774
-0.3338 -154.23593310
-0.3643 -154.23543539
-0.3885 -154.23455938
-0.4056 -154.23459807
-0.4176 -154.23497859
-0.4275 -154.23511607
=========== ===================
* Number of unique alpha determinants 17573
* Number of unique beta determinants 7389
.. >>>>> [ RES MEM : 3.697433 GB ] [ VIRT MEM : 9.190735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.819129 s ] [ CPU TIME: 6193.688656 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 51976
* Number of threads for diagonalization 72
* Memory(Gb) 0.1209686920046806
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9345668582 2.000001 0.214E-01
2 -153.9952163882 2.000007 0.100E-02
3 -153.9958151502 2.000001 0.782E-04
4 -153.9958936263 2.000000 0.151E-05
5 -153.9958965055 2.000000 0.536E-07
6 -153.9958966155 2.000000 0.212E-08
7 -153.9958966198 2.000000 0.762E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.739433 GB ] [ VIRT MEM : 9.248299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.255211 s ] [ CPU TIME: 6296.827736 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.720936 GB ] [ VIRT MEM : 9.213135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.257983 s ] [ CPU TIME: 6297.027109 s ] <<<<< ..
* Energy of state 1 -153.9958966197885
* S^2 of state 1 1.999999985344761
* Saved determinants 51976
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.701519 GB ] [ VIRT MEM : 9.190918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.105243 s ] [ CPU TIME: 6335.861174 s ] <<<<< ..
* Number of generators 50687
.. >>>>> [ RES MEM : 3.701519 GB ] [ VIRT MEM : 9.190918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.105653 s ] [ CPU TIME: 6335.890878 s ] <<<<< ..
* Number of selectors 50687
* Number of comb teeth 100
* pt2_n_tasks_max 6
* PT2 Energy denominator -153.9958966197885
.. >>>>> [ RES MEM : 3.709064 GB ] [ VIRT MEM : 9.197861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.144787 s ] [ CPU TIME: 6338.661971 s ] <<<<< ..
* Number of generators 50687
.. >>>>> [ RES MEM : 3.709064 GB ] [ VIRT MEM : 9.197861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.145480 s ] [ CPU TIME: 6338.711515 s ] <<<<< ..
* Number of selectors 50687
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 59385
* Number of fragmented tasks 6494
* Number of threads for PT2 72
* Memory (Gb) 0.5718999746814371
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2072561326 0.942E-03 0.8416714784 0.0605676593 12.5018
6 -154.2077050435 0.301E-03 0.8440791696 0.0606634009 16.0288
7 -154.2076725962 0.255E-03 0.8439280551 0.0606641759 17.9259
8 -154.2073277172 0.463E-03 0.8418094363 0.0606071809 19.6342
========== ================= =========== =============== =============== =================
n_d = 51976
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.238926 GB ] [ VIRT MEM : 9.645679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.002067 s ] [ CPU TIME: 7750.611887 s ] <<<<< ..
* Number of generators 50687
.. >>>>> [ RES MEM : 4.238926 GB ] [ VIRT MEM : 9.645679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.002469 s ] [ CPU TIME: 7750.641154 s ] <<<<< ..
* Number of selectors 50687
* Number of comb teeth 100
* pt2_n_tasks_max 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6245808154512460
Summary at N_det = 51976
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.99589662
# PT2 -0.21151788 0.00033450
# rPT2 -0.19942837 0.00031538
#
# E+PT2 -154.20741449 0.00033450
# E+rPT2 -154.19532499 0.00031538
# ============ =============================
N_det = 51976
N_states = 1
N_sop = 6340
* State 1
< S^2 > = 1.99999998534476
E = -153.995896619788
Variance = 0.842305991483330
PT norm = 0.246212904644542
PT2 = -0.211517875005698
rPT2 = -0.199428368856998
E+PT2 = -154.207414494794 +/- 3.344982363854847E-004
E+rPT2 = -154.195324988645 +/- 3.153796702340295E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.587692956383
Vee = 149.318370578927
Vecp = 0.000000000000000E+000
T = 153.823606150623
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2506 -154.23510283
-0.2961 -154.23540665
-0.3338 -154.23556554
-0.3643 -154.23537989
-0.3885 -154.23489869
-0.4056 -154.23488224
-0.4176 -154.23508725
=========== ===================
* Number of unique beta determinants 12067
* Number of unique alpha determinants 32775
.. >>>>> [ RES MEM : 4.235443 GB ] [ VIRT MEM : 9.659561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.345765 s ] [ CPU TIME: 7823.468883 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 103954
* Number of threads for diagonalization 72
* Memory(Gb) 0.2348111569881439
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9958982275 2.000001 0.189E-01
2 -154.0542088643 2.000006 0.826E-03
3 -154.0547657870 2.000001 0.656E-04
4 -154.0548362750 2.000000 0.126E-05
5 -154.0548388191 2.000000 0.529E-07
6 -154.0548389329 2.000000 0.251E-08
7 -154.0548389384 2.000000 0.111E-09
8 -154.0548389386 2.000000 0.527E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.327873 GB ] [ VIRT MEM : 9.807758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.112482 s ] [ CPU TIME: 8236.226014 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.286110 GB ] [ VIRT MEM : 9.737438 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.120363 s ] [ CPU TIME: 8236.793092 s ] <<<<< ..
* Energy of state 1 -154.0548389386412
* S^2 of state 1 2.000000022339286
* Saved determinants 103954
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.247593 GB ] [ VIRT MEM : 9.690559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.065834 s ] [ CPU TIME: 8307.139437 s ] <<<<< ..
* Number of generators 101557
.. >>>>> [ RES MEM : 4.247593 GB ] [ VIRT MEM : 9.690559 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.066384 s ] [ CPU TIME: 8307.179505 s ] <<<<< ..
* Number of selectors 101557
* Number of comb teeth 100
* pt2_n_tasks_max 11
* PT2 Energy denominator -154.0548389386412
.. >>>>> [ RES MEM : 4.254921 GB ] [ VIRT MEM : 9.696808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.114692 s ] [ CPU TIME: 8310.648236 s ] <<<<< ..
* Number of generators 101557
.. >>>>> [ RES MEM : 4.254921 GB ] [ VIRT MEM : 9.696808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.115185 s ] [ CPU TIME: 8310.684120 s ] <<<<< ..
* Number of selectors 101557
* Number of comb teeth 100
* pt2_n_tasks_max 11
* Number of tasks 128843
* Number of fragmented tasks 10567
* Number of threads for PT2 72
* Memory (Gb) 1.134997663609683
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2104635593 0.214E-02 0.6742254468 0.0411121248 19.3765
6 -154.2104131060 0.909E-03 0.6722022095 0.0411552809 25.7936
9 -154.2107110284 0.585E-03 0.6734974916 0.0412177908 29.7444
14 -154.2111512927 0.460E-03 0.6766362070 0.0412752596 33.2517
18 -154.2110599759 0.350E-03 0.6756600000 0.0412707740 41.8794
22 -154.2112432939 0.307E-03 0.6761025915 0.0413357889 43.1137
23 -154.2112258859 0.293E-03 0.6758849193 0.0413359630 46.0057
27 -154.2112364881 0.292E-03 0.6758447224 0.0413444086 49.0864
28 -154.2112152743 0.282E-03 0.6755288467 0.0413439062 53.8167
========== ================= =========== =============== =============== =================
n_d = 103954
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.431515 GB ] [ VIRT MEM : 10.720074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.338241 s ] [ CPU TIME: 12169.527591 s ] <<<<< ..
* Number of generators 101557
.. >>>>> [ RES MEM : 5.431515 GB ] [ VIRT MEM : 10.720074 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.338758 s ] [ CPU TIME: 12169.564882 s ] <<<<< ..
* Number of selectors 101557
* Number of comb teeth 100
* pt2_n_tasks_max 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7223725986237461
Summary at N_det = 103954
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.05483894
# PT2 -0.15637634 0.00028225
# rPT2 -0.15016781 0.00027104
#
# E+PT2 -154.21121527 0.00028225
# E+rPT2 -154.20500675 0.00027104
# ============ =============================
N_det = 103954
N_states = 1
N_sop = 11754
* State 1
< S^2 > = 2.00000002233929
E = -154.054838938641
Variance = 0.675528846716665
PT norm = 0.203332009705741
PT2 = -0.156376335638800
rPT2 = -0.150167811721102
E+PT2 = -154.211215274280 +/- 2.822455332461522E-004
E+rPT2 = -154.205006750362 +/- 2.710396935859258E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.641926801080
Vee = 149.265900508379
Vecp = 0.000000000000000E+000
T = 153.871367747014
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1994 -154.23452101
-0.2506 -154.23477036
-0.2961 -154.23502061
-0.3338 -154.23518896
-0.3643 -154.23513962
-0.3885 -154.23487621
-0.4056 -154.23486795
=========== ===================
* Number of unique beta determinants 19462
* Number of unique alpha determinants 60231
.. >>>>> [ RES MEM : 5.442066 GB ] [ VIRT MEM : 10.743534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 187.993726 s ] [ CPU TIME: 12359.856636 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 207916
* Number of threads for diagonalization 72
* Memory(Gb) 0.4537951946258545
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0548389561 2.000000 0.151E-01
2 -154.1038486283 2.000005 0.543E-03
3 -154.1043076996 2.000001 0.633E-04
4 -154.1043699363 2.000000 0.102E-05
5 -154.1043721484 2.000000 0.421E-07
6 -154.1043722433 2.000000 0.221E-08
7 -154.1043722483 2.000000 0.105E-09
8 -154.1043722485 2.000000 0.530E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.617222 GB ] [ VIRT MEM : 11.001728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.797541 s ] [ CPU TIME: 13772.188272 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.533730 GB ] [ VIRT MEM : 10.861584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 207.808983 s ] [ CPU TIME: 13773.009905 s ] <<<<< ..
* Energy of state 1 -154.1043722484922
* S^2 of state 1 2.000000014346953
* Saved determinants 207916
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.442738 GB ] [ VIRT MEM : 10.768318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.894553 s ] [ CPU TIME: 13847.240477 s ] <<<<< ..
* Number of generators 203317
.. >>>>> [ RES MEM : 5.442738 GB ] [ VIRT MEM : 10.768318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.895346 s ] [ CPU TIME: 13847.298009 s ] <<<<< ..
* Number of selectors 203317
* Number of comb teeth 100
* pt2_n_tasks_max 21
* PT2 Energy denominator -154.1043722484922
.. >>>>> [ RES MEM : 5.471390 GB ] [ VIRT MEM : 10.794773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.995420 s ] [ CPU TIME: 13854.481502 s ] <<<<< ..
* Number of generators 203317
.. >>>>> [ RES MEM : 5.471390 GB ] [ VIRT MEM : 10.794773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.996184 s ] [ CPU TIME: 13854.536737 s ] <<<<< ..
* Number of selectors 203317
* Number of comb teeth 100
* pt2_n_tasks_max 21
* Number of tasks 268184
* Number of fragmented tasks 15865
* Number of threads for PT2 72
* Memory (Gb) 2.261258403174579
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2187251607 0.506E-03 0.5420822086 0.0272885959 29.4004
5 -154.2180207049 0.658E-03 0.5408598528 0.0270715164 31.9604
6 -154.2182005325 0.562E-03 0.5416131185 0.0271116487 45.5880
11 -154.2180153158 0.733E-03 0.5416156766 0.0270061408 47.6734
12 -154.2179467672 0.671E-03 0.5413648838 0.0269938984 50.4854
13 -154.2176616218 0.642E-03 0.5397493045 0.0269416960 52.0215
14 -154.2176313652 0.595E-03 0.5392130527 0.0269529804 56.8075
17 -154.2179271304 0.512E-03 0.5410383257 0.0270074191 66.1674
18 -154.2178677441 0.486E-03 0.5407111975 0.0269976753 73.7738
22 -154.2175007278 0.420E-03 0.5393885141 0.0269072229 77.8209
27 -154.2174806279 0.346E-03 0.5393405835 0.0269006423 83.1584
28 -154.2175524944 0.280E-03 0.5396030358 0.0269192551 86.8534
29 -154.2175421140 0.271E-03 0.5396728767 0.0269150995 89.0275
31 -154.2176358629 0.262E-03 0.5400528353 0.0269392883 91.1182
32 -154.2175881399 0.258E-03 0.5400771437 0.0269199031 94.6507
33 -154.2175716791 0.256E-03 0.5397948527 0.0269245185 100.1514
35 -154.2176475091 0.249E-03 0.5403017808 0.0269396516 104.6840
41 -154.2177017690 0.213E-03 0.5412237875 0.0269319432 109.3817
42 -154.2176631463 0.211E-03 0.5410868682 0.0269219201 111.3224
43 -154.2176251513 0.210E-03 0.5407529226 0.0269186907 115.6249
47 -154.2176268771 0.202E-03 0.5411401176 0.0269081220 118.6835
49 -154.2176505689 0.197E-03 0.5411524299 0.0269182799 120.6107
50 -154.2177340389 0.200E-03 0.5416476779 0.0269320023 126.7394
========== ================= =========== =============== =============== =================
n_d = 207916
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.066917 GB ] [ VIRT MEM : 11.088364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 338.637006 s ] [ CPU TIME: 22942.294671 s ] <<<<< ..
* Number of generators 203317
.. >>>>> [ RES MEM : 6.066917 GB ] [ VIRT MEM : 11.088364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 338.637744 s ] [ CPU TIME: 22942.348896 s ] <<<<< ..
* Number of selectors 203317
* Number of comb teeth 100
* pt2_n_tasks_max 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7995304620002972
Summary at N_det = 207916
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10437225
# PT2 -0.11336179 0.00020034
# rPT2 -0.11038880 0.00019509
#
# E+PT2 -154.21773404 0.00020034
# E+rPT2 -154.21476105 0.00019509
# ============ =============================
N_det = 207916
N_states = 1
N_sop = 22500
* State 1
< S^2 > = 2.00000001434695
E = -154.104372248492
Variance = 0.541647677920641
PT norm = 0.164109726491808
PT2 = -0.113361790395393
rPT2 = -0.110388799003511
E+PT2 = -154.217734038888 +/- 2.003443955665196E-004
E+rPT2 = -154.214761047496 +/- 1.950902251678907E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.657278403007
Vee = 149.203524317534
Vecp = 0.000000000000000E+000
T = 153.899562229936
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1502 -154.24182972
-0.1994 -154.23836985
-0.2506 -154.23723157
-0.2961 -154.23681081
-0.3338 -154.23661711
-0.3643 -154.23640614
-0.3885 -154.23610903
=========== ===================
* Number of unique beta determinants 35217
* Number of unique alpha determinants 105594
.. >>>>> [ RES MEM : 6.173450 GB ] [ VIRT MEM : 11.250828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 347.462160 s ] [ CPU TIME: 23561.301083 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 415836
* Number of threads for diagonalization 72
* Memory(Gb) 0.8635487370193005
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1043727855 2.000000 0.872E-02
2 -154.1337013503 2.000003 0.201E-03
3 -154.1340074821 2.000000 0.410E-04
4 -154.1340367108 2.000000 0.268E-05
5 -154.1340416825 2.000000 0.218E-06
6 -154.1340420990 2.000000 0.148E-07
7 -154.1340421306 2.000000 0.679E-09
8 -154.1340421322 2.000000 0.356E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.238659 GB ] [ VIRT MEM : 11.478737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.001708 s ] [ CPU TIME: 28201.720353 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.885616 GB ] [ VIRT MEM : 11.013393 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.084849 s ] [ CPU TIME: 28207.693611 s ] <<<<< ..
* Energy of state 1 -154.1340421321800
* S^2 of state 1 2.000000018476327
* Saved determinants 415836
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.876423 GB ] [ VIRT MEM : 11.000694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 418.090262 s ] [ CPU TIME: 28301.250405 s ] <<<<< ..
* Number of generators 404957
.. >>>>> [ RES MEM : 5.876423 GB ] [ VIRT MEM : 11.000694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 418.091475 s ] [ CPU TIME: 28301.338269 s ] <<<<< ..
* Number of selectors 404957
* Number of comb teeth 100
* pt2_n_tasks_max 41
* PT2 Energy denominator -154.1340421321800
.. >>>>> [ RES MEM : 5.922352 GB ] [ VIRT MEM : 11.046856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 418.329349 s ] [ CPU TIME: 28318.422154 s ] <<<<< ..
* Number of generators 404957
.. >>>>> [ RES MEM : 5.922352 GB ] [ VIRT MEM : 11.046856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 418.330549 s ] [ CPU TIME: 28318.509027 s ] <<<<< ..
* Number of selectors 404957
* Number of comb teeth 100
* pt2_n_tasks_max 41
* Number of tasks 547617
* Number of fragmented tasks 20349
* Number of threads for PT2 72
* Memory (Gb) 4.513685753159225
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2216823389 0.688E-03 0.4576021786 0.0186719103 60.0156
4 -154.2217717974 0.472E-03 0.4590071967 0.0186612799 71.7654
6 -154.2216815991 0.453E-03 0.4599397750 0.0186120021 86.9064
10 -154.2225605013 0.670E-03 0.4620192999 0.0188871906 106.7704
12 -154.2222880019 0.509E-03 0.4589497947 0.0188813875 110.2985
18 -154.2224218250 0.389E-03 0.4594680141 0.0189145089 118.0244
19 -154.2223009392 0.388E-03 0.4588218410 0.0188865425 123.6435
20 -154.2221547542 0.396E-03 0.4581681548 0.0188519303 133.7294
23 -154.2222079494 0.403E-03 0.4589289707 0.0188469577 142.5615
24 -154.2223461210 0.410E-03 0.4596114194 0.0188768405 144.4815
27 -154.2223617080 0.375E-03 0.4604084161 0.0188553642 152.9824
29 -154.2223714116 0.348E-03 0.4609067320 0.0188490843 163.0095
31 -154.2222934184 0.317E-03 0.4603503209 0.0188354226 171.0334
33 -154.2222101533 0.309E-03 0.4597583191 0.0188234305 173.7275
34 -154.2221037702 0.318E-03 0.4592045854 0.0188018456 201.2164
41 -154.2220491404 0.306E-03 0.4590184058 0.0187835411 204.8434
43 -154.2219805826 0.307E-03 0.4580761551 0.0187884013 212.0064
45 -154.2220289753 0.298E-03 0.4584076814 0.0187940237 216.6004
47 -154.2220330600 0.286E-03 0.4585927065 0.0187884527 218.3774
48 -154.2220048037 0.281E-03 0.4583330636 0.0187863523 224.9330
49 -154.2219891310 0.265E-03 0.4583461392 0.0187815532 229.3654
50 -154.2219839030 0.259E-03 0.4583306545 0.0187804171 234.0903
53 -154.2220051301 0.253E-03 0.4583120773 0.0187870217 236.4205
54 -154.2219954074 0.248E-03 0.4583976424 0.0187808807 242.4004
55 -154.2219714237 0.245E-03 0.4582179596 0.0187765579 261.5584
61 -154.2219435953 0.239E-03 0.4583207526 0.0187610681 268.7534
68 -154.2219208701 0.226E-03 0.4584158901 0.0187520828 273.4327
71 -154.2219038108 0.218E-03 0.4583205886 0.0187487946 288.5624
77 -154.2218176521 0.202E-03 0.4578533538 0.0187312804 290.2354
78 -154.2218259393 0.200E-03 0.4578412379 0.0187346543 291.5424
79 -154.2218078474 0.198E-03 0.4577192169 0.0187323670 296.5582
80 -154.2217999674 0.196E-03 0.4576710896 0.0187308281 315.4241
87 -154.2218257073 0.181E-03 0.4579216107 0.0187317081 317.1788
89 -154.2218114684 0.178E-03 0.4577927889 0.0187307806 322.0464
91 -154.2218044042 0.175E-03 0.4578589071 0.0187261857 350.6354
92 -154.2218013786 0.173E-03 0.4579280499 0.0187230081 352.4538
105 -154.2216988178 0.154E-03 0.4575980232 0.0186962596 355.6724
111 -154.2216599325 0.150E-03 0.4573189568 0.0186904348 359.1914
113 -154.2216602835 0.141E-03 0.4573168920 0.0186913113 364.9914
119 -154.2216311487 0.141E-03 0.4570389540 0.0186875961 366.8886
120 -154.2216332175 0.140E-03 0.4570038896 0.0186892861 369.9333
121 -154.2216255101 0.139E-03 0.4569323804 0.0186887842 375.0014
122 -154.2216078130 0.139E-03 0.4568663250 0.0186844790 388.6858
========== ================= =========== =============== =============== =================
n_d = 415836
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.265594 GB ] [ VIRT MEM : 11.001568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 808.705543 s ] [ CPU TIME: 56192.254544 s ] <<<<< ..
* Number of generators 404957
.. >>>>> [ RES MEM : 6.265594 GB ] [ VIRT MEM : 11.001568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 808.706877 s ] [ CPU TIME: 56192.350858 s ] <<<<< ..
* Number of selectors 404957
* Number of comb teeth 100
* pt2_n_tasks_max 41
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8453663882817277
Summary at N_det = 415836
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13404213
# PT2 -0.08756568 0.00013909
# rPT2 -0.08595957 0.00013654
#
# E+PT2 -154.22160781 0.00013909
# E+rPT2 -154.22000170 0.00013654
# ============ =============================
N_det = 415836
N_states = 1
N_sop = 41013
* State 1
< S^2 > = 2.00000001847633
E = -154.134042132180
Variance = 0.456866324988196
PT norm = 0.136691181225840
PT2 = -8.756568083918845E-002
rPT2 = -8.595957103715400E-002
E+PT2 = -154.221607813019 +/- 1.390908596215159E-004
E+rPT2 = -154.220001703217 +/- 1.365396867091306E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.662247567727
Vee = 149.160967344498
Vecp = 0.000000000000000E+000
T = 153.917418484005
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1104 -154.23844209
-0.1502 -154.24036187
-0.1994 -154.23875167
-0.2506 -154.23788283
-0.2961 -154.23746501
-0.3338 -154.23723640
-0.3643 -154.23701953
=========== ===================
* Number of unique beta determinants 69504
* Number of unique alpha determinants 183995
.. >>>>> [ RES MEM : 6.378258 GB ] [ VIRT MEM : 11.352795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 830.147444 s ] [ CPU TIME: 57721.138369 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 831711
* Number of threads for diagonalization 72
* Memory(Gb) 1.646692276000977
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1340421401 2.000000 0.264E-02
2 -154.1428218412 2.000001 0.162E-03
3 -154.1430434484 2.000000 0.265E-04
4 -154.1430947132 2.000000 0.127E-04
5 -154.1431064711 2.000000 0.202E-06
6 -154.1431069506 2.000000 0.136E-07
7 -154.1431069796 2.000000 0.789E-09
8 -154.1431069813 2.000000 0.506E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.429695 GB ] [ VIRT MEM : 11.623581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.179519 s ] [ CPU TIME: 69384.792491 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.723255 GB ] [ VIRT MEM : 10.693394 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 995.304172 s ] [ CPU TIME: 69392.114570 s ] <<<<< ..
* Energy of state 1 -154.1431069812938
* S^2 of state 1 2.000000033120100
* Saved determinants 831711
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.700279 GB ] [ VIRT MEM : 10.669476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1006.072394 s ] [ CPU TIME: 69561.968155 s ] <<<<< ..
* Number of generators 803092
.. >>>>> [ RES MEM : 5.700279 GB ] [ VIRT MEM : 10.669476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1006.074464 s ] [ CPU TIME: 69562.115218 s ] <<<<< ..
* Number of selectors 803092
* Number of comb teeth 100
* pt2_n_tasks_max 81
* PT2 Energy denominator -154.1431069812938
.. >>>>> [ RES MEM : 5.809391 GB ] [ VIRT MEM : 10.779392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1006.578503 s ] [ CPU TIME: 69597.808653 s ] <<<<< ..
* Number of generators 803092
.. >>>>> [ RES MEM : 5.809391 GB ] [ VIRT MEM : 10.779392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1006.580556 s ] [ CPU TIME: 69597.954754 s ] <<<<< ..
* Number of selectors 803092
* Number of comb teeth 100
* pt2_n_tasks_max 81
* Number of tasks 1068116
* Number of fragmented tasks 22058
* Number of threads for PT2 72
* Memory (Gb) 9.018779228776694
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2216474408 0.156E-02 0.4257869929 0.0159051953 107.8795
4 -154.2223976870 0.133E-02 0.4298989502 0.0160686484 111.3459
5 -154.2240919108 0.190E-02 0.4400165738 0.0163810997 143.1545
8 -154.2240327347 0.126E-02 0.4371143725 0.0164328126 175.9439
9 -154.2241906775 0.112E-02 0.4397868974 0.0163969585 177.4195
13 -154.2238578756 0.859E-03 0.4378516911 0.0163413533 200.9345
17 -154.2241823883 0.704E-03 0.4408848823 0.0163657692 212.3225
18 -154.2244041514 0.701E-03 0.4417966154 0.0164189186 216.6325
19 -154.2242633982 0.677E-03 0.4410940801 0.0163906078 224.3535
20 -154.2244146966 0.660E-03 0.4418625115 0.0164318426 243.8175
21 -154.2245888770 0.650E-03 0.4425567963 0.0164728236 246.4895
22 -154.2244134338 0.644E-03 0.4413801736 0.0164439920 265.7575
23 -154.2243501580 0.619E-03 0.4411604715 0.0164299890 275.7835
28 -154.2241520382 0.461E-03 0.4389576409 0.0164284637 299.3105
29 -154.2241409866 0.445E-03 0.4386733569 0.0164313514 302.6748
30 -154.2241380143 0.430E-03 0.4384448123 0.0164361832 318.6145
31 -154.2241242234 0.416E-03 0.4383200643 0.0164354064 336.1645
34 -154.2241398132 0.381E-03 0.4377025918 0.0164637979 354.0057
37 -154.2240059197 0.366E-03 0.4364303347 0.0164561578 361.0305
38 -154.2240394180 0.358E-03 0.4368355829 0.0164574057 372.0625
40 -154.2240134061 0.347E-03 0.4366695649 0.0164547697 375.7156
41 -154.2239984384 0.339E-03 0.4366186679 0.0164515166 379.4735
42 -154.2239265905 0.339E-03 0.4362465968 0.0164353461 384.6855
43 -154.2239162165 0.331E-03 0.4361926926 0.0164325336 402.1976
44 -154.2239417993 0.324E-03 0.4363604887 0.0164366710 405.0201
45 -154.2239703346 0.318E-03 0.4363317301 0.0164470262 422.7776
47 -154.2239906562 0.288E-03 0.4361890711 0.0164616797 425.9095
48 -154.2240074292 0.283E-03 0.4362430691 0.0164650203 428.8249
50 -154.2240347368 0.274E-03 0.4364959331 0.0164648482 444.6405
51 -154.2240290297 0.269E-03 0.4363825555 0.0164668632 445.9001
52 -154.2239994073 0.265E-03 0.4361884476 0.0164616745 464.4765
55 -154.2238628941 0.274E-03 0.4353557523 0.0164358950 474.6766
60 -154.2238135083 0.260E-03 0.4346251969 0.0164404417 487.0585
61 -154.2238521278 0.253E-03 0.4347630990 0.0164533700 489.6115
67 -154.2237461908 0.235E-03 0.4340549379 0.0164366728 500.2528
69 -154.2236480080 0.236E-03 0.4336335385 0.0164129822 520.2905
71 -154.2236595447 0.229E-03 0.4336670518 0.0164173098 532.8525
76 -154.2236308777 0.219E-03 0.4336757484 0.0164053379 537.6485
77 -154.2236325704 0.216E-03 0.4336704158 0.0164052839 567.2545
82 -154.2235941033 0.198E-03 0.4335678005 0.0163957968 571.9382
83 -154.2236187593 0.197E-03 0.4338538645 0.0163963294 582.4185
86 -154.2236208826 0.191E-03 0.4339971370 0.0163924152 585.0385
89 -154.2235406919 0.164E-03 0.4337208061 0.0163714873 594.4835
91 -154.2235224350 0.161E-03 0.4336562579 0.0163668948 595.8925
93 -154.2235498081 0.160E-03 0.4338181951 0.0163713431 618.8895
94 -154.2235352613 0.159E-03 0.4337541858 0.0163675493 622.4065
95 -154.2235581248 0.159E-03 0.4337935557 0.0163747127 631.7825
97 -154.2235667880 0.156E-03 0.4339058976 0.0163738138 634.2365
103 -154.2235813871 0.148E-03 0.4339935909 0.0163776368 644.1859
104 -154.2235465278 0.151E-03 0.4338004319 0.0163709198 646.4814
105 -154.2235682876 0.151E-03 0.4339457412 0.0163752435 657.8390
110 -154.2235533462 0.146E-03 0.4337420070 0.0163770675 659.2164
113 -154.2235750821 0.143E-03 0.4339842910 0.0163771581 669.8419
========== ================= =========== =============== =============== =================
n_d = 831711
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.601028 GB ] [ VIRT MEM : 11.153561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1696.395662 s ] [ CPU TIME: 118753.996728 s ] <<<<< ..
* Number of generators 803092
.. >>>>> [ RES MEM : 6.601028 GB ] [ VIRT MEM : 11.153561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1696.397781 s ] [ CPU TIME: 118754.149652 s ] <<<<< ..
* Number of selectors 803092
* Number of comb teeth 100
* pt2_n_tasks_max 81
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8581584719299996
Summary at N_det = 831711
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14310698
# PT2 -0.08046810 0.00014299
# rPT2 -0.07917150 0.00014068
#
# E+PT2 -154.22357508 0.00014299
# E+rPT2 -154.22227848 0.00014068
# ============ =============================
N_det = 831711
N_states = 1
N_sop = 64693
* State 1
< S^2 > = 2.00000003312010
E = -154.143106981294
Variance = 0.433984291032486
PT norm = 0.127973271214298
PT2 = -8.046810077983294E-002
rPT2 = -7.917149665845821E-002
E+PT2 = -154.223575082074 +/- 1.429885150437897E-004
E+rPT2 = -154.222278477952 +/- 1.406845026945695E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.669217517381
Vee = 149.148688801953
Vecp = 0.000000000000000E+000
T = 153.927602127089
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0860 -154.24883323
-0.1104 -154.24048646
-0.1502 -154.24095078
-0.1994 -154.23945953
-0.2506 -154.23859591
-0.2961 -154.23814352
-0.3338 -154.23787977
=========== ===================
* Number of unique beta determinants 133735
* Number of unique alpha determinants 334114
.. >>>>> [ RES MEM : 6.826626 GB ] [ VIRT MEM : 11.914295 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1751.829548 s ] [ CPU TIME: 122682.390320 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1663431
* Number of threads for diagonalization 72
* Memory(Gb) 3.193196948617697
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1431070005 2.000000 0.167E-02
2 -154.1488319305 2.000001 0.143E-03
3 -154.1490153880 2.000000 0.336E-04
4 -154.1490788207 2.000000 0.150E-04
5 -154.1490974523 2.000000 0.262E-06
6 -154.1490981341 2.000000 0.171E-07
7 -154.1490981734 2.000000 0.104E-08
8 -154.1490981759 2.000000 0.670E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.206120 GB ] [ VIRT MEM : 12.729549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2181.585982 s ] [ CPU TIME: 152910.469268 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.793449 GB ] [ VIRT MEM : 10.870163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2181.761298 s ] [ CPU TIME: 152916.764310 s ] <<<<< ..
* Energy of state 1 -154.1490981758583
* S^2 of state 1 1.999999997793511
* Saved determinants 1663431
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.721222 GB ] [ VIRT MEM : 10.513676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2202.170584 s ] [ CPU TIME: 153198.839308 s ] <<<<< ..
* Number of generators 1595207
.. >>>>> [ RES MEM : 5.721222 GB ] [ VIRT MEM : 10.513676 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2202.174386 s ] [ CPU TIME: 153199.112867 s ] <<<<< ..
* Number of selectors 1595207
* Number of comb teeth 100
* pt2_n_tasks_max 160
* PT2 Energy denominator -154.1490981758583
.. >>>>> [ RES MEM : 5.940754 GB ] [ VIRT MEM : 10.735455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2203.144026 s ] [ CPU TIME: 153265.084297 s ] <<<<< ..
* Number of generators 1595207
.. >>>>> [ RES MEM : 5.940754 GB ] [ VIRT MEM : 10.735455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2203.147798 s ] [ CPU TIME: 153265.357120 s ] <<<<< ..
* Number of selectors 1595207
* Number of comb teeth 100
* pt2_n_tasks_max 160
* Number of tasks 2037504
* Number of fragmented tasks 23283
* Number of threads for PT2 72
* Memory (Gb) 18.02849277440459
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2268445689 0.196E-02 0.4278505791 0.0152861034 187.3033
4 -154.2257263109 0.180E-02 0.4221333473 0.0150732488 208.9153
5 -154.2261926058 0.156E-02 0.4255550634 0.0151495451 270.2843
7 -154.2250963858 0.130E-02 0.4187450950 0.0149635492 305.4283
8 -154.2253145671 0.114E-02 0.4192523610 0.0150320313 312.8383
9 -154.2256061966 0.991E-03 0.4219522613 0.0150589699 330.2923
11 -154.2253558544 0.832E-03 0.4206653103 0.0150020682 340.3913
12 -154.2253273662 0.758E-03 0.4206892603 0.0149904587 371.3673
13 -154.2251777919 0.713E-03 0.4198707027 0.0149582028 424.3275
14 -154.2250234462 0.670E-03 0.4187006758 0.0149404157 437.9096
19 -154.2245677487 0.584E-03 0.4172161929 0.0148204919 471.6463
21 -154.2244130168 0.545E-03 0.4166414580 0.0147795588 504.0513
22 -154.2246250329 0.562E-03 0.4179396094 0.0148157197 562.1243
23 -154.2245596686 0.541E-03 0.4173925132 0.0148086572 563.8757
28 -154.2248199989 0.519E-03 0.4191693835 0.0148552646 611.5012
30 -154.2248044433 0.484E-03 0.4192351414 0.0148490706 645.6523
32 -154.2247351212 0.466E-03 0.4189733606 0.0148328128 668.3733
33 -154.2247286063 0.452E-03 0.4186953943 0.0148397194 688.1773
34 -154.2247878147 0.416E-03 0.4192357217 0.0148427164 690.1296
35 -154.2248322332 0.406E-03 0.4194913989 0.0148499930 694.4143
36 -154.2248058035 0.396E-03 0.4192673055 0.0148469656 734.2143
37 -154.2248697845 0.390E-03 0.4196330278 0.0148608399 738.4493
39 -154.2248599947 0.384E-03 0.4193619904 0.0148678161 749.7183
40 -154.2249568830 0.387E-03 0.4198280801 0.0148872044 773.4503
42 -154.2249955890 0.366E-03 0.4200278716 0.0148978994 793.1087
43 -154.2249783407 0.357E-03 0.4198875851 0.0148949775 824.2524
45 -154.2250695231 0.347E-03 0.4201932735 0.0149171279 847.1933
48 -154.2248574249 0.349E-03 0.4190218153 0.0148762581 849.5153
50 -154.2248863920 0.336E-03 0.4190675146 0.0148860157 911.7713
54 -154.2249529500 0.280E-03 0.4191956632 0.0149041823 933.7453
55 -154.2249218126 0.277E-03 0.4189227243 0.0149005413 948.1005
58 -154.2249208433 0.264E-03 0.4189165500 0.0148990398 970.8287
61 -154.2249694048 0.255E-03 0.4190477047 0.0149141142 973.2643
62 -154.2249978948 0.239E-03 0.4191903256 0.0149211692 992.1982
63 -154.2249706054 0.237E-03 0.4189790248 0.0149175239 1003.1233
67 -154.2250093564 0.229E-03 0.4193117731 0.0149196057 1009.3313
69 -154.2250634529 0.226E-03 0.4198161345 0.0149242500 1031.6043
71 -154.2250538986 0.220E-03 0.4196282682 0.0149266734 1063.2552
74 -154.2249991538 0.214E-03 0.4192769775 0.0149165469 1079.5193
76 -154.2250039375 0.208E-03 0.4193110213 0.0149165854 1088.8523
80 -154.2250050316 0.201E-03 0.4194066301 0.0149149610 1104.0913
82 -154.2250460232 0.198E-03 0.4197650397 0.0149178287 1129.4237
84 -154.2250680726 0.194E-03 0.4200163036 0.0149183100 1140.6121
85 -154.2250813248 0.175E-03 0.4201304411 0.0149203862 1157.6873
89 -154.2251221833 0.169E-03 0.4204177896 0.0149285369 1165.8767
90 -154.2251090011 0.168E-03 0.4203982351 0.0149245805 1183.2803
91 -154.2251172678 0.166E-03 0.4203974423 0.0149272381 1195.6923
93 -154.2250794724 0.164E-03 0.4202218157 0.0149199096 1199.0810
94 -154.2250761816 0.163E-03 0.4202827080 0.0149169626 1209.4516
96 -154.2251187104 0.162E-03 0.4205238155 0.0149244877 1268.5053
104 -154.2251492662 0.150E-03 0.4206045483 0.0149324972 1311.0743
105 -154.2251776561 0.151E-03 0.4207658844 0.0149378471 1318.4479
111 -154.2251520499 0.141E-03 0.4205389748 0.0149351006 1330.0098
114 -154.2251764072 0.140E-03 0.4208468325 0.0149356241 1339.8601
115 -154.2251643054 0.140E-03 0.4208210356 0.0149324335 1355.8352
118 -154.2251592555 0.138E-03 0.4207501220 0.0149324700 1361.6263
120 -154.2251990953 0.139E-03 0.4210145054 0.0149387359 1380.5908
123 -154.2251813180 0.136E-03 0.4209501176 0.0149338891 1391.8079
124 -154.2251685936 0.137E-03 0.4209023727 0.0149301254 1416.7341
========== ================= =========== =============== =============== =================
n_d = 1663431
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.568459 GB ] [ VIRT MEM : 12.073563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3627.032707 s ] [ CPU TIME: 254424.123022 s ] <<<<< ..
* Number of generators 1595207
.. >>>>> [ RES MEM : 7.568459 GB ] [ VIRT MEM : 12.073563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3627.036500 s ] [ CPU TIME: 254424.396004 s ] <<<<< ..
* Number of selectors 1595207
* Number of comb teeth 100
* pt2_n_tasks_max 160
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8661485731057947
Summary at N_det = 1663431
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14909818
# PT2 -0.07606744 0.00013550
# rPT2 -0.07494832 0.00013351
#
# E+PT2 -154.22516562 0.00013550
# E+rPT2 -154.22404650 0.00013351
# ============ =============================
N_det = 1663431
N_states = 1
N_sop = 99240
* State 1
< S^2 > = 1.99999999779351
E = -154.149098175858
Variance = 0.420824380108964
PT norm = 0.122195860577710
PT2 = -7.606744043456760E-002
rPT2 = -7.494832491243023E-002
E+PT2 = -154.225165616293 +/- 1.354995366670507E-004
E+rPT2 = -154.224046500771 +/- 1.335060472863089E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.680723176451
Vee = 149.142844207579
Vecp = 0.000000000000000E+000
T = 153.938961185969
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0792 -154.25542347
-0.0860 -154.25126505
-0.1104 -154.24235408
-0.1502 -154.24180948
-0.1994 -154.24023526
-0.2506 -154.23932078
-0.2961 -154.23882434
=========== ===================
* Number of unique beta determinants 264951
* Number of unique alpha determinants 636235
.. >>>>> [ RES MEM : 7.273193 GB ] [ VIRT MEM : 12.841442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3796.543008 s ] [ CPU TIME: 266378.910905 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3326873
* Number of threads for diagonalization 72
* Memory(Gb) 6.291771620512009
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1490981812 2.000000 0.111E-02
2 -154.1531508005 2.000001 0.983E-04
3 -154.1532639723 2.000000 0.219E-04
4 -154.1533099212 2.000000 0.109E-04
5 -154.1533258292 2.000000 0.247E-06
6 -154.1533265128 2.000000 0.216E-07
7 -154.1533265600 2.000000 0.150E-08
8 -154.1533265640 2.000000 0.123E-09
9 -154.1533265642 2.000000 0.843E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.017910 GB ] [ VIRT MEM : 16.324673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5298.493214 s ] [ CPU TIME: 371996.956359 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.043465 GB ] [ VIRT MEM : 12.606400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5298.813456 s ] [ CPU TIME: 372003.679073 s ] <<<<< ..
* Energy of state 1 -154.1533265642187
* S^2 of state 1 2.000000047787884
* Saved determinants 3326873
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.469280 GB ] [ VIRT MEM : 12.046436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5339.820108 s ] [ CPU TIME: 372521.833596 s ] <<<<< ..
* Number of generators 3142683
.. >>>>> [ RES MEM : 6.469280 GB ] [ VIRT MEM : 12.046436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5339.827194 s ] [ CPU TIME: 372522.343136 s ] <<<<< ..
* Number of selectors 3142683
* Number of comb teeth 100
* pt2_n_tasks_max 315
* PT2 Energy denominator -154.1533265642187
.. >>>>> [ RES MEM : 7.084198 GB ] [ VIRT MEM : 12.668858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5342.003041 s ] [ CPU TIME: 372645.387075 s ] <<<<< ..
* Number of generators 3142683
.. >>>>> [ RES MEM : 7.084198 GB ] [ VIRT MEM : 12.668858 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5342.009758 s ] [ CPU TIME: 372645.393721 s ] <<<<< ..
* Number of selectors 3142683
* Number of comb teeth 100
* pt2_n_tasks_max 315
* Number of tasks 3920861
* Number of fragmented tasks 24405
* Number of threads for PT2 72
* Memory (Gb) 31.17757495272905
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2261160943 0.223E-02 0.4096547357 0.0139364461 331.5834
4 -154.2268879438 0.171E-02 0.4155309453 0.0140407749 410.5891
5 -154.2262682134 0.145E-02 0.4115615702 0.0139242789 521.8974
7 -154.2256603203 0.108E-02 0.4068457671 0.0138488933 572.0835
8 -154.2258421344 0.988E-03 0.4083662149 0.0138734169 637.6105
9 -154.2260721917 0.899E-03 0.4101310424 0.0138976019 659.7465
10 -154.2258288155 0.839E-03 0.4085534078 0.0138598740 673.2326
11 -154.2257257284 0.764E-03 0.4073051863 0.0138570487 724.8875
12 -154.2260815926 0.730E-03 0.4086321996 0.0139565526 817.4665
14 -154.2260780869 0.727E-03 0.4088004808 0.0139587959 836.7545
15 -154.2258975109 0.700E-03 0.4078398880 0.0139234072 862.8985
17 -154.2255759182 0.681E-03 0.4061880392 0.0138566015 880.3929
18 -154.2257100387 0.656E-03 0.4071482239 0.0138694947 944.3426
19 -154.2257118927 0.620E-03 0.4073102117 0.0138706223 1013.1754
20 -154.2256426732 0.592E-03 0.4067463610 0.0138617605 1028.5943
21 -154.2258504833 0.601E-03 0.4083668654 0.0138836312 1084.0543
22 -154.2257799257 0.555E-03 0.4078479907 0.0138711737 1112.6882
24 -154.2259941244 0.539E-03 0.4087880491 0.0139229545 1147.0584
25 -154.2259201386 0.522E-03 0.4084733367 0.0139048866 1190.7766
26 -154.2259767978 0.505E-03 0.4093030964 0.0139012348 1213.3345
27 -154.2259492762 0.486E-03 0.4091540550 0.0138969594 1243.0066
28 -154.2257356829 0.516E-03 0.4076260140 0.0138696564 1317.4515
29 -154.2256942584 0.483E-03 0.4070307435 0.0138757323 1362.3114
30 -154.2256732228 0.467E-03 0.4066536110 0.0138818986 1379.5835
31 -154.2257240200 0.454E-03 0.4069962353 0.0138887277 1442.3984
32 -154.2257404368 0.440E-03 0.4071859697 0.0138889594 1446.2780
33 -154.2257261045 0.427E-03 0.4069620458 0.0138915696 1491.8794
34 -154.2257607581 0.407E-03 0.4073389470 0.0138915435 1551.4904
35 -154.2257691783 0.395E-03 0.4073296966 0.0138932348 1569.6024
36 -154.2257988270 0.385E-03 0.4074218925 0.0139010183 1576.4414
38 -154.2259091160 0.378E-03 0.4080319846 0.0139269514 1626.4166
41 -154.2258704645 0.350E-03 0.4080102317 0.0139142499 1705.2142
42 -154.2258491947 0.342E-03 0.4077986955 0.0139134636 1710.3604
43 -154.2258904354 0.337E-03 0.4083260756 0.0139107866 1755.6749
44 -154.2259241716 0.331E-03 0.4085335399 0.0139171208 1774.0585
45 -154.2259255219 0.323E-03 0.4086059184 0.0139151034 1789.4136
47 -154.2259630795 0.298E-03 0.4091347154 0.0139112231 1874.7904
49 -154.2259282122 0.293E-03 0.4087815157 0.0139100380 1876.4644
50 -154.2258796597 0.291E-03 0.4085317970 0.0139005724 1942.6727
51 -154.2258785689 0.285E-03 0.4085100702 0.0139013194 1985.7825
52 -154.2258045867 0.290E-03 0.4080003980 0.0138887751 2007.2725
54 -154.2258375292 0.282E-03 0.4082701773 0.0138917682 2015.0475
55 -154.2258035668 0.280E-03 0.4081472424 0.0138849473 2051.1444
56 -154.2257972822 0.275E-03 0.4081702640 0.0138815989 2057.9545
58 -154.2258690289 0.272E-03 0.4083097076 0.0139040347 2095.9055
60 -154.2258140478 0.267E-03 0.4080408783 0.0138921799 2106.8295
62 -154.2258805796 0.265E-03 0.4084954363 0.0139041172 2136.5295
63 -154.2258897167 0.255E-03 0.4086609177 0.0139005723 2197.4215
67 -154.2259408175 0.246E-03 0.4091422603 0.0139033941 2206.7204
69 -154.2258862079 0.243E-03 0.4088845339 0.0138930861 2272.3819
70 -154.2258472630 0.243E-03 0.4086649754 0.0138862419 2295.2375
71 -154.2258751750 0.241E-03 0.4086638540 0.0138957715 2306.4866
74 -154.2258611157 0.241E-03 0.4085033921 0.0138956535 2423.4595
78 -154.2258537728 0.231E-03 0.4085158358 0.0138934878 2443.0095
80 -154.2258403468 0.227E-03 0.4083064586 0.0138942339 2497.0185
84 -154.2256960098 0.210E-03 0.4076428265 0.0138609129 2546.0330
87 -154.2257006945 0.204E-03 0.4075805038 0.0138648253 2570.7106
89 -154.2256716499 0.202E-03 0.4072347751 0.0138648405 2575.4405
90 -154.2256280080 0.205E-03 0.4069133710 0.0138588548 2579.3036
91 -154.2256559447 0.204E-03 0.4070421696 0.0138653610 2676.0005
95 -154.2255938453 0.200E-03 0.4067149240 0.0138540403 2682.5394
96 -154.2256337651 0.200E-03 0.4069726192 0.0138599610 2717.5574
97 -154.2256320152 0.198E-03 0.4069593343 0.0138596066 2775.9145
103 -154.2256707845 0.194E-03 0.4073266901 0.0138635779 2843.1664
105 -154.2256801737 0.191E-03 0.4072938598 0.0138680129 2896.7475
112 -154.2256755969 0.176E-03 0.4071032677 0.0138744116 2906.4034
113 -154.2256863464 0.174E-03 0.4071419791 0.0138770777 2961.8744
115 -154.2256753039 0.173E-03 0.4070312045 0.0138764080 2982.7395
116 -154.2256913254 0.173E-03 0.4071912800 0.0138775177 2996.7692
117 -154.2256936356 0.171E-03 0.4072139133 0.0138775446 3025.7065
121 -154.2256935469 0.167E-03 0.4072021072 0.0138782702 3055.8502
123 -154.2257061418 0.164E-03 0.4073367494 0.0138793328 3069.2186
124 -154.2257093974 0.163E-03 0.4073846730 0.0138790677 3115.3664
125 -154.2257199411 0.162E-03 0.4074303630 0.0138811671 3123.2656
126 -154.2257195165 0.161E-03 0.4074472298 0.0138804418 3170.3895
127 -154.2257780716 0.161E-03 0.4077939666 0.0138914595 3181.4914
131 -154.2257872060 0.159E-03 0.4078555331 0.0138919008 3219.7497
133 -154.2257670549 0.158E-03 0.4076986741 0.0138891119 3265.0695
137 -154.2257470156 0.155E-03 0.4075104252 0.0138869943 3313.1434
142 -154.2256868769 0.152E-03 0.4071588789 0.0138771116 3349.4645
143 -154.2256947118 0.152E-03 0.4071888545 0.0138786736 3364.9584
145 -154.2257076652 0.151E-03 0.4073203318 0.0138794732 3367.5725
146 -154.2256902746 0.151E-03 0.4072025537 0.0138766735 3417.8036
149 -154.2256841091 0.150E-03 0.4070628771 0.0138780485 3492.4589
152 -154.2256781062 0.150E-03 0.4070986227 0.0138751414 3495.8127
153 -154.2256638852 0.139E-03 0.4071626192 0.0138678984 3506.1350
154 -154.2256774008 0.139E-03 0.4072496920 0.0138701405 3517.9824
155 -154.2256615997 0.139E-03 0.4071450572 0.0138678052 3577.5973
159 -154.2256498427 0.136E-03 0.4070525261 0.0138658578 3596.1769
========== ================= =========== =============== =============== =================
n_d = 3326873
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.951126 GB ] [ VIRT MEM : 14.150284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8951.939052 s ] [ CPU TIME: 628868.277017 s ] <<<<< ..
* Number of generators 3142683
.. >>>>> [ RES MEM : 9.951126 GB ] [ VIRT MEM : 14.150284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8951.946379 s ] [ CPU TIME: 628868.797527 s ] <<<<< ..
* Number of selectors 3142683
* Number of comb teeth 100
* pt2_n_tasks_max 315
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8727069572354313
Summary at N_det = 3326873
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15332656
# PT2 -0.07234668 0.00013417
# rPT2 -0.07135716 0.00013234
#
# E+PT2 -154.22567324 0.00013417
# E+rPT2 -154.22468372 0.00013234
# ============ =============================
N_det = 3326873
N_states = 1
N_sop = 152494
* State 1
< S^2 > = 2.00000004778788
E = -154.153326564219
Variance = 0.407309469098261
PT norm = 0.117758893807234
PT2 = -7.234667992751267E-002
rPT2 = -7.135715899560151E-002
E+PT2 = -154.225673244146 +/- 1.341718342676580E-004
E+rPT2 = -154.224683723214 +/- 1.323367004562130E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.691519316312
Vee = 149.138855964838
Vecp = 0.000000000000000E+000
T = 153.949517180210
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0749 -154.23734546
-0.0792 -154.24704567
-0.0860 -154.24861695
-0.1104 -154.24277384
-0.1502 -154.24207546
-0.1994 -154.24057692
-0.2506 -154.23968765
=========== ===================
* Number of unique beta determinants 505705
* Number of unique alpha determinants 1227890
.. >>>>> [ RES MEM : 8.408829 GB ] [ VIRT MEM : 14.928280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9552.531101 s ] [ CPU TIME: 670748.209839 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6653767
* Number of threads for diagonalization 72
* Memory(Gb) 12.45175027474761
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1533265644 2.000000 0.602E-03
2 -154.1557724273 2.000000 0.358E-04
3 -154.1558110978 2.000000 0.807E-05
4 -154.1558245168 2.000000 0.212E-05
5 -154.1558295233 2.000000 0.148E-06
6 -154.1558298535 2.000000 0.975E-08
7 -154.1558298786 2.000000 0.792E-09
8 -154.1558298803 2.000000 0.499E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.433334 GB ] [ VIRT MEM : 22.727524 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14294.823698 s ] [ CPU TIME: 1001772.732306 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.583733 GB ] [ VIRT MEM : 15.092255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14295.440656 s ] [ CPU TIME: 1001779.833178 s ] <<<<< ..
* Energy of state 1 -154.1558298802596
* S^2 of state 1 1.999999966315133
* Saved determinants 6653767
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.123375 GB ] [ VIRT MEM : 14.640633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14377.912284 s ] [ CPU TIME: 1002763.826564 s ] <<<<< ..
* Number of generators 6182278
.. >>>>> [ RES MEM : 8.123375 GB ] [ VIRT MEM : 14.640633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14377.925965 s ] [ CPU TIME: 1002764.794789 s ] <<<<< ..
* Number of selectors 6182278
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1558298802596
.. >>>>> [ RES MEM : 9.208008 GB ] [ VIRT MEM : 15.741543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14383.000160 s ] [ CPU TIME: 1003018.758075 s ] <<<<< ..
* Number of generators 6182278
.. >>>>> [ RES MEM : 9.208008 GB ] [ VIRT MEM : 15.741543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14383.013145 s ] [ CPU TIME: 1003018.770972 s ] <<<<< ..
* Number of selectors 6182278
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 7164289
* Number of fragmented tasks 24905
* Number of threads for PT2 72
* Memory (Gb) 31.51133607722819
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2272247344 0.110E-02 0.4048894753 0.0135637695 612.1072
4 -154.2278907563 0.969E-03 0.4102645044 0.0136304205 690.1516
5 -154.2270296688 0.118E-02 0.4056857046 0.0134511492 830.9876
6 -154.2273238333 0.997E-03 0.4072005575 0.0135147772 958.7185
7 -154.2270449781 0.884E-03 0.4053263695 0.0134547463 1021.4292
8 -154.2270866017 0.790E-03 0.4066490387 0.0134381214 1190.3848
9 -154.2267108653 0.750E-03 0.4044474346 0.0133703839 1289.3906
11 -154.2264091301 0.838E-03 0.4011892099 0.0133580033 1335.8245
12 -154.2262037296 0.791E-03 0.3996724116 0.0133354763 1414.0744
13 -154.2260266574 0.749E-03 0.3986177338 0.0133029705 1505.6767
14 -154.2261015407 0.696E-03 0.3984981836 0.0133381964 1607.3645
15 -154.2262339318 0.674E-03 0.3997742179 0.0133451170 1718.6266
17 -154.2262571666 0.610E-03 0.3992448534 0.0133709275 1763.8001
18 -154.2261119958 0.593E-03 0.3983271392 0.0133465548 1862.1585
19 -154.2261428563 0.615E-03 0.3993363928 0.0133241659 1938.6054
20 -154.2260107020 0.598E-03 0.3985478037 0.0133026752 2053.0425
21 -154.2258612607 0.588E-03 0.3976606199 0.0132781296 2078.8636
22 -154.2256092366 0.616E-03 0.3960050699 0.0132369977 2137.4205
23 -154.2257411400 0.603E-03 0.3968939542 0.0132590226 2208.9406
24 -154.2256418088 0.586E-03 0.3962698292 0.0132396917 2247.2417
25 -154.2255636977 0.567E-03 0.3958258156 0.0132258836 2315.5085
26 -154.2254978464 0.516E-03 0.3950748054 0.0132330528 2390.8378
27 -154.2256673750 0.525E-03 0.3958030431 0.0132710048 2519.4437
28 -154.2256480620 0.506E-03 0.3959983645 0.0132584652 2584.8750
29 -154.2257894280 0.509E-03 0.3970104346 0.0132810972 2678.1967
30 -154.2258503759 0.495E-03 0.3976829095 0.0132797183 2746.8906
31 -154.2259109262 0.483E-03 0.3981237897 0.0132914924 2841.8835
32 -154.2259325485 0.468E-03 0.3985270330 0.0132834913 2883.4559
33 -154.2259096224 0.454E-03 0.3982947356 0.0132827884 2940.7161
34 -154.2259540061 0.424E-03 0.3984496201 0.0132948139 3004.5986
35 -154.2259426830 0.412E-03 0.3984821878 0.0132894817 3067.9545
36 -154.2259154083 0.401E-03 0.3980829907 0.0132906541 3090.8938
37 -154.2259261808 0.390E-03 0.3981065357 0.0132936115 3185.3276
40 -154.2259336338 0.364E-03 0.3977941450 0.0133031444 3253.1075
41 -154.2259288768 0.355E-03 0.3978639977 0.0133005363 3326.0851
42 -154.2258843046 0.349E-03 0.3975427383 0.0132934983 3429.1291
43 -154.2258688547 0.341E-03 0.3975880807 0.0132867590 3485.3738
45 -154.2259096865 0.329E-03 0.3979173945 0.0132922511 3514.0425
46 -154.2259405560 0.324E-03 0.3980750537 0.0133000160 3534.5495
47 -154.2258872955 0.295E-03 0.3976838482 0.0132928863 3642.8776
48 -154.2259050684 0.290E-03 0.3977156773 0.0132961072 3673.7935
49 -154.2259128704 0.284E-03 0.3978546955 0.0132943755 3727.1879
50 -154.2258975255 0.278E-03 0.3976956959 0.0132930114 3773.9750
51 -154.2258864087 0.273E-03 0.3977780618 0.0132861665 3848.9511
52 -154.2258832791 0.268E-03 0.3977636631 0.0132864299 3859.2759
53 -154.2258434379 0.266E-03 0.3973706730 0.0132838524 3861.5783
54 -154.2258453511 0.261E-03 0.3973269971 0.0132863029 3956.0111
55 -154.2258328843 0.253E-03 0.3971801812 0.0132871642 4000.5216
56 -154.2258588941 0.250E-03 0.3972440048 0.0132948289 4041.7251
58 -154.2258349212 0.244E-03 0.3968636975 0.0132965420 4119.6630
59 -154.2258798257 0.244E-03 0.3971202420 0.0133054744 4134.3735
61 -154.2258850926 0.239E-03 0.3971785311 0.0133067573 4161.2206
62 -154.2258221930 0.243E-03 0.3967737649 0.0132961098 4206.1526
63 -154.2257684611 0.245E-03 0.3963807469 0.0132883052 4259.8766
65 -154.2257701031 0.243E-03 0.3964471050 0.0132871741 4288.2015
67 -154.2257009138 0.241E-03 0.3960019379 0.0132742752 4314.0736
68 -154.2256929433 0.238E-03 0.3959454664 0.0132727938 4380.6097
69 -154.2256908562 0.234E-03 0.3959567165 0.0132715447 4437.5857
71 -154.2257215653 0.230E-03 0.3962891254 0.0132731157 4509.3075
73 -154.2257845662 0.228E-03 0.3966030548 0.0132849634 4520.7668
74 -154.2257323056 0.229E-03 0.3964070883 0.0132708015 4612.9489
76 -154.2257003378 0.226E-03 0.3964301777 0.0132605629 4616.0786
77 -154.2257052876 0.223E-03 0.3965104505 0.0132593952 4740.4586
80 -154.2256653303 0.224E-03 0.3960809078 0.0132580907 4831.3036
82 -154.2256461073 0.219E-03 0.3958530238 0.0132588389 4887.4755
84 -154.2257846017 0.215E-03 0.3965653295 0.0132888481 4942.8797
85 -154.2258246420 0.216E-03 0.3968791386 0.0132937853 4958.8875
86 -154.2258470601 0.215E-03 0.3969377402 0.0132999671 5005.6035
87 -154.2258860243 0.216E-03 0.3971444342 0.0133080397 5117.8878
90 -154.2258388829 0.211E-03 0.3967718035 0.0133031106 5140.4286
91 -154.2258492888 0.209E-03 0.3967407936 0.0133084681 5150.0366
92 -154.2258569087 0.207E-03 0.3967599044 0.0133101310 5201.6516
93 -154.2258959626 0.208E-03 0.3969499048 0.0133182500 5271.0086
95 -154.2258955072 0.204E-03 0.3969561829 0.0133175444 5300.0156
96 -154.2259799174 0.203E-03 0.3974683589 0.0133300404 5330.8884
97 -154.2259736164 0.201E-03 0.3974316217 0.0133291659 5338.4255
98 -154.2259568611 0.200E-03 0.3973674101 0.0133257353 5424.7276
103 -154.2259508562 0.192E-03 0.3972302000 0.0133282362 5503.9155
104 -154.2259639180 0.190E-03 0.3973466320 0.0133296002 5544.8291
105 -154.2259741589 0.189E-03 0.3974334278 0.0133305358 5566.9988
106 -154.2259607563 0.187E-03 0.3973684611 0.0133274308 5600.9421
107 -154.2259685539 0.186E-03 0.3974016298 0.0133295362 5602.9367
109 -154.2259391802 0.184E-03 0.3972138779 0.0133246530 5631.5426
110 -154.2259336995 0.182E-03 0.3971153027 0.0133263411 5709.5510
112 -154.2259180632 0.178E-03 0.3971891499 0.0133166787 5731.3516
114 -154.2259207943 0.178E-03 0.3971788244 0.0133174829 5819.5755
115 -154.2259278521 0.176E-03 0.3972157520 0.0133185679 5828.8146
117 -154.2259261758 0.174E-03 0.3972221073 0.0133174118 5871.2102
119 -154.2259542135 0.172E-03 0.3973791658 0.0133229042 5898.0446
120 -154.2259299689 0.173E-03 0.3972284630 0.0133186529 5927.7727
121 -154.2259233689 0.171E-03 0.3971774238 0.0133182107 5957.1640
123 -154.2259299638 0.169E-03 0.3971956087 0.0133195381 6007.9196
124 -154.2259351444 0.167E-03 0.3972539957 0.0133194513 6087.1506
126 -154.2259314387 0.165E-03 0.3972564495 0.0133181880 6154.6936
127 -154.2259235492 0.162E-03 0.3972525729 0.0133147295 6187.7446
129 -154.2259153698 0.160E-03 0.3971929680 0.0133130605 6266.1466
131 -154.2259135517 0.158E-03 0.3971683818 0.0133132578 6325.9081
133 -154.2259109956 0.156E-03 0.3971162715 0.0133136856 6346.3649
136 -154.2258977292 0.154E-03 0.3970131620 0.0133117193 6425.4607
138 -154.2259165286 0.152E-03 0.3971650201 0.0133140042 6488.0716
141 -154.2259376928 0.150E-03 0.3974717747 0.0133123993 6507.4336
142 -154.2259322566 0.149E-03 0.3974263725 0.0133115663 6546.6265
143 -154.2259260629 0.148E-03 0.3974044732 0.0133099780 6560.5355
144 -154.2259295391 0.147E-03 0.3974227348 0.0133107907 6590.0395
146 -154.2259542703 0.146E-03 0.3975926498 0.0133145579 6643.8096
148 -154.2259788980 0.146E-03 0.3977667024 0.0133194034 6684.0809
149 -154.2259701097 0.145E-03 0.3977160716 0.0133183047 6741.8762
151 -154.2259753464 0.144E-03 0.3977613657 0.0133190423 6775.1096
152 -154.2259653200 0.143E-03 0.3976966049 0.0133172010 6813.2385
153 -154.2260114927 0.139E-03 0.3979421352 0.0133257482 6855.1655
154 -154.2260096073 0.138E-03 0.3979293158 0.0133255960 6877.5355
155 -154.2260049358 0.137E-03 0.3978607779 0.0133258027 6921.0760
157 -154.2260174972 0.136E-03 0.3979297072 0.0133281193 6950.1539
159 -154.2260326305 0.135E-03 0.3980181253 0.0133305317 6959.3720
========== ================= =========== =============== =============== =================
n_d = 6653767
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.870026 GB ] [ VIRT MEM : 15.917881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21368.672171 s ] [ CPU TIME: 1499938.342956 s ] <<<<< ..
* Number of generators 6182278
.. >>>>> [ RES MEM : 11.870026 GB ] [ VIRT MEM : 15.917881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21368.685593 s ] [ CPU TIME: 1499938.356291 s ] <<<<< ..
* Number of selectors 6182278
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8765074706080418
Summary at N_det = 6653767
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15582988
# PT2 -0.07020275 0.00013478
# rPT2 -0.06927922 0.00013301
#
# E+PT2 -154.22603263 0.00013478
# E+rPT2 -154.22510910 0.00013301
# ============ =============================
N_det = 6653767
N_states = 1
N_sop = 244110
* State 1
< S^2 > = 1.99999996631513
E = -154.155829880260
Variance = 0.398018125261306
PT norm = 0.115457921673461
PT2 = -7.020275026190781E-002
rPT2 = -6.927922140638140E-002
E+PT2 = -154.226032630522 +/- 1.347799433928736E-004
E+rPT2 = -154.225109101666 +/- 1.330068908214977E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.697062735376
Vee = 149.135190109013
Vecp = 0.000000000000000E+000
T = 153.956223139058
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0714 -154.23929138
-0.0749 -154.23800355
-0.0792 -154.24471097
-0.0860 -154.24706027
-0.1104 -154.24286789
-0.1502 -154.24217969
-0.1994 -154.24076665
=========== ===================
* Number of unique beta determinants 884128
* Number of unique alpha determinants 2249140
.. >>>>> [ RES MEM : 12.647118 GB ] [ VIRT MEM : 21.020897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23462.556835 s ] [ CPU TIME: 1645406.529018 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 13307548
* Number of threads for diagonalization 72
* Memory(Gb) 24.29294790700078
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1558298805 2.000000 0.535E-03
2 -154.1581359228 2.000000 0.295E-04
3 -154.1581626268 2.000000 0.376E-05
4 -154.1581680091 2.000000 0.285E-06
5 -154.1581687933 2.000000 0.521E-07
6 -154.1581689387 2.000000 0.777E-08
7 -154.1581689566 2.000000 0.559E-09
8 -154.1581689580 2.000000 0.561E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 24.332592 GB ] [ VIRT MEM : 36.276566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40064.645071 s ] [ CPU TIME: 2798151.850252 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.633213 GB ] [ VIRT MEM : 21.006531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40065.819440 s ] [ CPU TIME: 2798159.393389 s ] <<<<< ..
* Energy of state 1 -154.1581689580096
* S^2 of state 1 1.999999982808451
* Saved determinants 13307548
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.053062 GB ] [ VIRT MEM : 15.110493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40231.009372 s ] [ CPU TIME: 2800072.337049 s ] <<<<< ..
* Number of generators 12307503
.. >>>>> [ RES MEM : 11.053062 GB ] [ VIRT MEM : 15.110493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40231.037160 s ] [ CPU TIME: 2800074.333241 s ] <<<<< ..
* Number of selectors 12307503
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1581689580096
.. >>>>> [ RES MEM : 12.292728 GB ] [ VIRT MEM : 16.380356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40240.491435 s ] [ CPU TIME: 2800538.587645 s ] <<<<< ..
* Number of generators 12307503
.. >>>>> [ RES MEM : 12.292728 GB ] [ VIRT MEM : 16.380356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40240.517980 s ] [ CPU TIME: 2800538.614068 s ] <<<<< ..
* Number of selectors 12307503
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 13284134
* Number of fragmented tasks 25117
* Number of threads for PT2 72
* Memory (Gb) 31.18148049268872
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2282810696 0.190E-02 0.3990137948 0.0132368131 890.7929
4 -154.2270597472 0.193E-02 0.3937044254 0.0129601866 1031.7918
5 -154.2269987321 0.146E-02 0.3934189680 0.0129494684 1231.7559
6 -154.2266019932 0.130E-02 0.3913815014 0.0128589874 1389.3149
7 -154.2268121028 0.111E-02 0.3929655854 0.0128747989 1565.3239
8 -154.2269746126 0.973E-03 0.3951538732 0.0128615043 1701.6738
9 -154.2272237282 0.892E-03 0.3957705121 0.0129458379 1947.5589
10 -154.2272912326 0.723E-03 0.3955774154 0.0129836678 1963.8519
11 -154.2274917089 0.684E-03 0.3965231532 0.0130201985 2114.3269
12 -154.2274428926 0.625E-03 0.3957723466 0.0130262018 2196.8179
13 -154.2269525947 0.705E-03 0.3929197345 0.0129448615 2361.6999
14 -154.2271461709 0.681E-03 0.3934810890 0.0129990441 2530.1340
15 -154.2271208197 0.634E-03 0.3931001807 0.0129969878 2639.4810
17 -154.2272711616 0.571E-03 0.3935303559 0.0130470060 2769.4177
18 -154.2271450764 0.553E-03 0.3928868331 0.0130195432 2913.4279
19 -154.2271085753 0.524E-03 0.3928858638 0.0130024194 2972.5340
20 -154.2268814395 0.547E-03 0.3917634361 0.0129547035 3142.4719
22 -154.2267530519 0.507E-03 0.3910379707 0.0129288053 3374.8474
23 -154.2267004093 0.487E-03 0.3909194587 0.0129163974 3413.1872
24 -154.2267097062 0.466E-03 0.3907909458 0.0129216906 3506.8270
25 -154.2266304062 0.454E-03 0.3904925172 0.0129032204 3544.7105
26 -154.2266517277 0.433E-03 0.3905178618 0.0129133610 3565.4739
27 -154.2266865035 0.418E-03 0.3904088617 0.0129308894 3781.3939
28 -154.2267342198 0.405E-03 0.3908036052 0.0129388416 3907.1282
29 -154.2268288813 0.403E-03 0.3913347339 0.0129563785 4094.9419
30 -154.2269031474 0.396E-03 0.3916651374 0.0129727681 4158.6691
31 -154.2267740192 0.404E-03 0.3908425485 0.0129539804 4267.5701
32 -154.2268876236 0.408E-03 0.3917342407 0.0129687557 4422.8734
33 -154.2268456000 0.401E-03 0.3912200333 0.0129693805 4513.6119
34 -154.2267097708 0.412E-03 0.3904132327 0.0129445597 4583.8340
35 -154.2268391483 0.421E-03 0.3912283653 0.0129666051 4711.3559
36 -154.2268227364 0.409E-03 0.3911166303 0.0129612384 4757.4312
37 -154.2268768764 0.402E-03 0.3915738553 0.0129667135 4764.5129
38 -154.2270378997 0.423E-03 0.3926478733 0.0129910049 4917.8529
39 -154.2271178684 0.406E-03 0.3933967008 0.0129949860 4937.9009
40 -154.2272186034 0.408E-03 0.3941624043 0.0130087436 5034.1639
41 -154.2271305540 0.408E-03 0.3937154653 0.0129905663 5204.6629
42 -154.2270986599 0.399E-03 0.3933455188 0.0129895599 5313.1609
43 -154.2270914694 0.390E-03 0.3933146336 0.0129872275 5494.7079
45 -154.2270723935 0.382E-03 0.3932697828 0.0129824594 5585.7219
47 -154.2270261100 0.336E-03 0.3932280500 0.0129680891 5662.6618
48 -154.2270834926 0.333E-03 0.3935795459 0.0129775873 5730.0609
49 -154.2270664728 0.327E-03 0.3933601041 0.0129772271 5903.0779
50 -154.2269930081 0.329E-03 0.3927968313 0.0129672294 5906.6399
51 -154.2270136359 0.323E-03 0.3929166576 0.0129711304 5951.1903
52 -154.2270579452 0.320E-03 0.3932285586 0.0129766585 6024.0629
53 -154.2270304119 0.315E-03 0.3930945234 0.0129702658 6030.1101
54 -154.2270048660 0.285E-03 0.3929248270 0.0129677683 6208.1069
55 -154.2269682234 0.282E-03 0.3927222181 0.0129597404 6227.3279
58 -154.2268836910 0.276E-03 0.3920806655 0.0129457913 6322.5959
59 -154.2268226617 0.278E-03 0.3917056065 0.0129350852 6371.9619
60 -154.2268960442 0.283E-03 0.3921521389 0.0129486421 6440.8520
62 -154.2268844539 0.275E-03 0.3921806732 0.0129437295 6537.5435
63 -154.2269122203 0.281E-03 0.3924492202 0.0129455636 6627.4071
65 -154.2268626149 0.275E-03 0.3922098491 0.0129358808 6636.3309
67 -154.2269854001 0.281E-03 0.3930859343 0.0129552210 6736.4440
68 -154.2270040916 0.277E-03 0.3932917157 0.0129562544 6832.5242
69 -154.2270181809 0.273E-03 0.3933357933 0.0129604865 6895.1938
70 -154.2270311301 0.270E-03 0.3933437823 0.0129640703 6919.8839
71 -154.2270191631 0.266E-03 0.3933302260 0.0129600186 7057.5022
73 -154.2269714961 0.263E-03 0.3930051973 0.0129516791 7083.9660
74 -154.2269690540 0.254E-03 0.3928887972 0.0129544690 7153.6690
75 -154.2269442384 0.252E-03 0.3927288326 0.0129499269 7157.8564
76 -154.2269554796 0.249E-03 0.3928522748 0.0129496220 7225.1829
77 -154.2269985303 0.249E-03 0.3931304269 0.0129564630 7347.5669
78 -154.2269732846 0.247E-03 0.3928946548 0.0129538652 7382.2340
79 -154.2269491904 0.245E-03 0.3927377173 0.0129490533 7383.3969
80 -154.2269140824 0.245E-03 0.3925164893 0.0129425741 7498.5619
81 -154.2268873378 0.243E-03 0.3923735645 0.0129369559 7526.7740
82 -154.2269033390 0.241E-03 0.3924774609 0.0129398274 7664.3220
84 -154.2269997969 0.228E-03 0.3929657370 0.0129608375 7686.5600
85 -154.2270280922 0.227E-03 0.3931049611 0.0129662894 7698.1024
86 -154.2270577140 0.226E-03 0.3932419694 0.0129722362 7808.6726
87 -154.2270218191 0.226E-03 0.3930215928 0.0129667293 7876.3449
89 -154.2270040727 0.222E-03 0.3929336904 0.0129630030 7962.8570
91 -154.2269754896 0.218E-03 0.3927854572 0.0129566887 8019.4317
92 -154.2269785821 0.216E-03 0.3928038613 0.0129573401 8085.6777
93 -154.2270376632 0.221E-03 0.3931658184 0.0129679647 8114.9086
94 -154.2270291483 0.219E-03 0.3931561393 0.0129653449 8136.5419
95 -154.2270110105 0.218E-03 0.3930211728 0.0129625562 8226.4493
96 -154.2270273786 0.216E-03 0.3931138223 0.0129657073 8268.1390
97 -154.2270225806 0.214E-03 0.3930740499 0.0129648920 8299.2189
100 -154.2270311253 0.210E-03 0.3931242808 0.0129657580 8407.5564
101 -154.2270248084 0.208E-03 0.3931492041 0.0129627240 8456.9254
103 -154.2269847054 0.206E-03 0.3929085034 0.0129560790 8537.9854
104 -154.2269921245 0.204E-03 0.3929600494 0.0129567859 8642.9201
105 -154.2269807808 0.202E-03 0.3928547534 0.0129557405 8652.7419
106 -154.2270191246 0.204E-03 0.3931331909 0.0129617098 8743.6649
107 -154.2270100671 0.202E-03 0.3930634930 0.0129599935 8766.9765
110 -154.2269120607 0.199E-03 0.3925670956 0.0129391648 8855.1360
111 -154.2268649289 0.202E-03 0.3922803149 0.0129309368 8868.5169
112 -154.2268634866 0.201E-03 0.3922510529 0.0129313980 8902.4350
113 -154.2268663054 0.199E-03 0.3923234183 0.0129303989 9033.7522
114 -154.2268678768 0.197E-03 0.3923388275 0.0129306931 9073.8640
118 -154.2268609370 0.191E-03 0.3923174944 0.0129287564 9137.7400
119 -154.2268773047 0.190E-03 0.3924602497 0.0129305347 9165.7789
120 -154.2268730799 0.188E-03 0.3924705916 0.0129290519 9267.0880
121 -154.2268785397 0.187E-03 0.3925228421 0.0129287075 9285.9113
123 -154.2267699615 0.179E-03 0.3919025074 0.0129094197 9368.2309
124 -154.2267801639 0.178E-03 0.3919898222 0.0129103962 9464.0746
125 -154.2267731268 0.176E-03 0.3919451473 0.0129094778 9529.5960
126 -154.2267761096 0.175E-03 0.3919918691 0.0129088764 9660.5378
127 -154.2267848134 0.174E-03 0.3920241037 0.0129109649 9699.0489
129 -154.2267655547 0.172E-03 0.3918762451 0.0129088252 9788.1679
131 -154.2268088010 0.173E-03 0.3921776165 0.0129155924 9826.6549
132 -154.2268230089 0.172E-03 0.3922627311 0.0129182248 9843.7849
134 -154.2268292137 0.168E-03 0.3922913219 0.0129199767 9866.1309
135 -154.2268164871 0.167E-03 0.3921748749 0.0129188780 9951.2551
136 -154.2268142736 0.166E-03 0.3922481104 0.0129161531 9955.8360
137 -154.2268286095 0.165E-03 0.3923307232 0.0129186926 10027.6463
139 -154.2268320252 0.163E-03 0.3923496220 0.0129195720 10099.0456
140 -154.2268478630 0.163E-03 0.3924225690 0.0129231979 10138.4930
141 -154.2268751187 0.164E-03 0.3926123997 0.0129270155 10174.4420
143 -154.2268757078 0.162E-03 0.3926256211 0.0129266340 10264.0861
144 -154.2268571320 0.162E-03 0.3924856806 0.0129245136 10281.0829
146 -154.2268363065 0.159E-03 0.3923172313 0.0129221934 10331.9502
147 -154.2268195201 0.159E-03 0.3922342011 0.0129191580 10448.0707
149 -154.2268412356 0.158E-03 0.3924299543 0.0129213293 10529.7563
152 -154.2268410308 0.157E-03 0.3924070329 0.0129221028 10606.4059
153 -154.2268339216 0.156E-03 0.3923730308 0.0129204783 10664.8866
154 -154.2268342959 0.155E-03 0.3923602041 0.0129209172 10669.4976
155 -154.2268491017 0.155E-03 0.3924302289 0.0129239138 10757.1819
156 -154.2268331121 0.155E-03 0.3923401140 0.0129207432 10837.8039
157 -154.2268225439 0.154E-03 0.3923048197 0.0129180633 10898.7041
160 -154.2268497057 0.144E-03 0.3925326501 0.0129213950 11001.2841
163 -154.2268540924 0.141E-03 0.3925061230 0.0129232210 11108.0910
167 -154.2268378771 0.139E-03 0.3924483955 0.0129201698 11183.7959
169 -154.2268124960 0.139E-03 0.3922578485 0.0129170566 11258.7799
170 -154.2268048395 0.138E-03 0.3921654522 0.0129169494 11348.4261
171 -154.2267918782 0.136E-03 0.3921265353 0.0129138384 11363.4276
172 -154.2268146800 0.137E-03 0.3922947203 0.0129170571 11434.1859
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.506718 GB ] [ VIRT MEM : 19.950222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51719.275904 s ] [ CPU TIME: 3617507.433219 s ] <<<<< ..
* Number of generators 12307503
.. >>>>> [ RES MEM : 15.506718 GB ] [ VIRT MEM : 19.950222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51719.301540 s ] [ CPU TIME: 3617507.458740 s ] <<<<< ..
* Number of selectors 12307503
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 13307548
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15816896
# PT2 -0.06864026 0.00013572
# rPT2 -0.06776490 0.00013399
#
# E+PT2 -154.22680922 0.00013572
# E+rPT2 -154.22593386 0.00013399
# ============ =============================
N_det = 13307548
N_states = 1
N_sop = 418741
* State 1
< S^2 > = 1.99999998280845
E = -154.158168958010
Variance = 0.392231484161540
PT norm = 0.113655183473039
PT2 = -6.864025743288231E-002
rPT2 = -6.776490423296494E-002
E+PT2 = -154.226809215443 +/- 1.357209997299982E-004
E+rPT2 = -154.225933862243 +/- 1.339901814630969E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.701425205571
Vee = 149.131208649693
Vecp = 0.000000000000000E+000
T = 153.962227990824
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0693 -154.26284147
-0.0714 -154.24882005
-0.0749 -154.24232073
-0.0792 -154.24574117
-0.0860 -154.24726800
-0.1104 -154.24330075
-0.1502 -154.24244885
=========== ===================
Wall time: 14:22:44
Reference in New Issue Copy Permalink