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CBD/CBD_CIPSI/D2h/AVDZ/singlet/CBD_D2h.nofci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 24/01/2021 07:15:39
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.1.58:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001038 s ] [ CPU TIME: 0.141631 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019226 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002865 s ] [ CPU TIME: 0.250272 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.007247 s ] [ CPU TIME: 0.520981 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019661 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.017759 s ] [ CPU TIME: 1.170906 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020103 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025515 s ] [ CPU TIME: 1.640518 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020142 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028757 s ] [ CPU TIME: 1.851332 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020184 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033286 s ] [ CPU TIME: 2.111582 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020233 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037299 s ] [ CPU TIME: 2.334408 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.041181 s ] [ CPU TIME: 2.594314 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020443 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042851 s ] [ CPU TIME: 2.711011 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021923 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121229 s ] [ CPU TIME: 5.809352 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022083 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124539 s ] [ CPU TIME: 6.020698 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127767 s ] [ CPU TIME: 6.227215 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022106 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130199 s ] [ CPU TIME: 6.383114 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 254.538990020752 MB
Number of AO integrals : 22021383
cpu time : 454.351669000000 s
wall time : 7.70109295845032 s ( x 58.9983358792527 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.261135 GB ] [ VIRT MEM : 5.414635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.788611 s ] [ CPU TIME: 457.585125 s ] <<<<< ..
Buffers : 73.84235 MB / core
6.617647 % in 10.3254921436310 s 649.556533813477 MB
Molecular integrals provided:
Size of MO map 650.039398193359 MB
Number of MO integrals: 34067142
cpu time : 946.695898000000 s
wall time : 16.7323219776154 s ( x 56.5788716752222 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.553013 GB ] [ VIRT MEM : 6.767395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.478459 s ] [ CPU TIME: 1403.905922 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.553013 GB ] [ VIRT MEM : 6.767395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.479969 s ] [ CPU TIME: 1404.010355 s ] <<<<< ..
* Number of determinants 2281
* Dimension of the psi arrays 100000
Read psi_coef 2281 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.554733 GB ] [ VIRT MEM : 6.767395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.494073 s ] [ CPU TIME: 1404.711661 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.554733 GB ] [ VIRT MEM : 6.767395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.494691 s ] [ CPU TIME: 1404.755393 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.557755 GB ] [ VIRT MEM : 6.770382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.535197 s ] [ CPU TIME: 1406.992555 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.557827 GB ] [ VIRT MEM : 6.770382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.579026 s ] [ CPU TIME: 1410.018381 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.557827 GB ] [ VIRT MEM : 6.770382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.579661 s ] [ CPU TIME: 1410.063248 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.558331 GB ] [ VIRT MEM : 6.773369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.580897 s ] [ CPU TIME: 1410.149886 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.575405 GB ] [ VIRT MEM : 6.790970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.583566 s ] [ CPU TIME: 1410.334387 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.575405 GB ] [ VIRT MEM : 6.790970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.584138 s ] [ CPU TIME: 1410.375059 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.575405 GB ] [ VIRT MEM : 6.790970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.585577 s ] [ CPU TIME: 1410.475676 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.575405 GB ] [ VIRT MEM : 6.790970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.586238 s ] [ CPU TIME: 1410.522440 s ] <<<<< ..
* Number of unique alpha determinants 1141
* Number of unique beta determinants 1141
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.576385 GB ] [ VIRT MEM : 6.801453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.589867 s ] [ CPU TIME: 1410.777431 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.576385 GB ] [ VIRT MEM : 6.801453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.591225 s ] [ CPU TIME: 1410.872860 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.578552 GB ] [ VIRT MEM : 6.867672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.619779 s ] [ CPU TIME: 1411.879378 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.578552 GB ] [ VIRT MEM : 6.867672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.620442 s ] [ CPU TIME: 1411.926103 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.579021 GB ] [ VIRT MEM : 6.867672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.625101 s ] [ CPU TIME: 1412.250027 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.579021 GB ] [ VIRT MEM : 6.867672 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.626695 s ] [ CPU TIME: 1412.360592 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.901085 s ] [ CPU TIME: 1533.730200 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.901755 s ] [ CPU TIME: 1533.770315 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.902373 s ] [ CPU TIME: 1533.806506 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.903376 s ] [ CPU TIME: 1533.866187 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.903651 s ] [ CPU TIME: 1533.883673 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.483318 GB ] [ VIRT MEM : 8.774906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.904265 s ] [ CPU TIME: 1533.921119 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.489250 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.913018 s ] [ CPU TIME: 1534.466343 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.489250 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.913642 s ] [ CPU TIME: 1534.505898 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1141
.. >>>>> [ RES MEM : 3.489479 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.914914 s ] [ CPU TIME: 1534.587247 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.489479 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.916079 s ] [ CPU TIME: 1534.664360 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.917181 s ] [ CPU TIME: 1534.737099 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.917968 s ] [ CPU TIME: 1534.789394 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.918924 s ] [ CPU TIME: 1534.852764 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.919523 s ] [ CPU TIME: 1534.892673 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.489716 GB ] [ VIRT MEM : 8.783310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.919803 s ] [ CPU TIME: 1534.911597 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2281
* Number of threads for diagonalization 72
* Memory(Gb) 0.6520338356494904E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6613085388 0.000000 0.323E-14 -153.5638798106 0.000000 0.289E-10
2 -153.6613085388 0.000000 0.106E-14 -153.5638798106 0.000000 0.582E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.493866 GB ] [ VIRT MEM : 8.799976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.996411 s ] [ CPU TIME: 1540.158718 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.493866 GB ] [ VIRT MEM : 8.799976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.997359 s ] [ CPU TIME: 1540.225232 s ] <<<<< ..
* Energy of state 1 -153.6613085387646
* S^2 of state 1 0.4533299378618495E-14
* Energy of state 2 -153.5638798106434
* S^2 of state 2 0.1372207999030229E-09
* Saved determinants 2281
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.205732 s ] [ CPU TIME: 1553.246026 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.049547
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800388 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.206585 s ] [ CPU TIME: 1553.307438 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.208126 s ] [ CPU TIME: 1553.417956 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.208443 s ] [ CPU TIME: 1553.440647 s ] <<<<< ..
* Number of generators 705
.. >>>>> [ RES MEM : 3.494110 GB ] [ VIRT MEM : 8.800407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.208720 s ] [ CPU TIME: 1553.461135 s ] <<<<< ..
* Number of selectors 705
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6613085387646
* PT2 Energy denominator -153.5638798106434
.. >>>>> [ RES MEM : 3.498634 GB ] [ VIRT MEM : 8.810879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.216440 s ] [ CPU TIME: 1554.014561 s ] <<<<< ..
* Number of generators 345
.. >>>>> [ RES MEM : 3.498634 GB ] [ VIRT MEM : 8.810879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.216770 s ] [ CPU TIME: 1554.038815 s ] <<<<< ..
* Number of selectors 345
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 345
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4258668478578329E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* 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 : 3.508495 GB ] [ VIRT MEM : 8.824432 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.257582 s ] [ CPU TIME: 1556.285803 s ] <<<<< ..
3 -154.2229754062 0.224 1.3881372412 0.3203415469 13.3165
344 -154.4159748728 0.00 1.6375960984 0.4621130049 13.3239
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.527863 GB ] [ VIRT MEM : 8.840073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.566166 s ] [ CPU TIME: 2508.321745 s ] <<<<< ..
* Number of generators 360
.. >>>>> [ RES MEM : 3.527863 GB ] [ VIRT MEM : 8.840073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.566471 s ] [ CPU TIME: 2508.343868 s ] <<<<< ..
* Number of selectors 360
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 360
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4258742630481720E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1190561084 0.211 1.4001742326 0.2784537457 1.8134
326 -154.2944480811 0.365E-02 1.6195986686 0.3918633048 2.8312
359 -154.2956127906 0.00 1.6196719658 0.3927816384 3.0030
========== ================= =========== =============== =============== =================
n_d = 3225
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.049547
.. >>>>> [ RES MEM : 3.529896 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.593138 s ] [ CPU TIME: 2721.594727 s ] <<<<< ..
* Number of generators 705
.. >>>>> [ RES MEM : 3.529896 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.593447 s ] [ CPU TIME: 2721.617167 s ] <<<<< ..
* Number of selectors 705
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9651821 1.036074
# Total weight 0.9651821 2.123482
* Correlation ratio 0.4020087986056190E-03
Summary at N_det = 2281
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.66130854 -153.56387981
# Excit. (au) 0.00000000 0.09742873
# Excit. (eV) 0.00000000 2.65117177
# PT2 -0.75466633 0.00000000 -0.73173298 0.00000000
# rPT2 -0.51614775 0.00000000 -0.52537523 0.00000000
#
# E+PT2 -154.41597487 0.00000000 -154.29561279 0.00000000
# E+rPT2 -154.17745629 0.00000000 -154.08925505 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.12036208 0.00000000
# Excit. (eV) 0.00000000 0.00000000 3.27522036 0.00000000
# ============ ============================= =============================
N_det = 2281
N_states = 2
N_sop = 1141
* State 1
< S^2 > = 4.533299378618495E-015
E = -153.661308538765
Variance = 1.63759609838226
PT norm = 0.679788941460340
PT2 = -0.754666334060449
rPT2 = -0.516147747482532
E+PT2 = -154.415974872825 +/- 0.000000000000000E+000
E+rPT2 = -154.177456286247 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.372207999030229E-010
E = -153.563879810643
Variance = 1.61967196581105
PT norm = 0.626722935908052
PT2 = -0.731732979983282
rPT2 = -0.525375234575501
E+PT2 = -154.295612790627 +/- 0.000000000000000E+000
E+rPT2 = -154.089255045219 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 9.742872812125825E-002 2.65117176516572
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.120362082198425 3.27522035927506
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 8.820124102828686E-002 2.40007895387632
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.529896 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.597087 s ] [ CPU TIME: 2721.874046 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385717800406
Ven = -555.077610482400
Vee = 149.153549679881
Vecp = 0.000000000000000E+000
T = 153.424180483713
State 2
---------
Vnn = 98.8385717800406
Ven = -554.644226714465
Vee = 148.766014923742
Vecp = 0.000000000000000E+000
T = 153.475760200039
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.530502 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.700586 s ] [ CPU TIME: 2729.134444 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.530502 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.703832 s ] [ CPU TIME: 2729.352577 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.530502 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.706795 s ] [ CPU TIME: 2729.551436 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.530502 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.725415 s ] [ CPU TIME: 2730.824824 s ] <<<<< ..
* Number of unique alpha determinants 1798
* Number of unique beta determinants 1798
.. >>>>> [ RES MEM : 3.531227 GB ] [ VIRT MEM : 8.841564 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.775561 s ] [ CPU TIME: 2734.367895 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5508
* Number of threads for diagonalization 72
* Memory(Gb) 0.1274087652564049E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6614276006 0.000097 0.286E+00 -153.5638978888 0.000015 0.211E+00
2 -153.8747782926 0.000335 0.105E-01 -153.7657352719 0.000085 0.100E-01
3 -153.8851258553 0.000068 0.447E-03 -153.7741330671 0.000008 0.426E-03
4 -153.8857243610 0.000007 0.520E-04 -153.7746337979 0.000001 0.526E-04
5 -153.8857941608 0.000000 0.101E-04 -153.7747006378 0.000000 0.914E-05
6 -153.8858087854 0.000000 0.226E-05 -153.7747144998 0.000000 0.198E-05
7 -153.8858118691 0.000000 0.271E-06 -153.7747168631 0.000000 0.368E-06
8 -153.8858122550 0.000000 0.463E-07 -153.7747173709 0.000000 0.585E-07
9 -153.8858123137 0.000000 0.101E-07 -153.7747174722 0.000000 0.157E-07
10 -153.8858123288 0.000000 0.176E-08 -153.7747174946 0.000000 0.461E-08
11 -153.8858123316 0.000000 0.459E-09 -153.7747174997 0.000000 0.103E-08
12 -153.8858123323 0.000000 0.919E-10 -153.7747175009 0.000000 0.153E-09
13 -153.8858123325 0.000000 0.116E-10 -153.7747175012 0.000000 0.281E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.542717 GB ] [ VIRT MEM : 9.102669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.312626 s ] [ CPU TIME: 2772.782585 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.313216 s ] [ CPU TIME: 2772.825851 s ] <<<<< ..
* Energy of state 1 -153.8858123324576
* S^2 of state 1 0.1327278607027878E-10
* Energy of state 2 -153.7747175011731
* S^2 of state 2 0.1630033550307829E-11
* Saved determinants 5508
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9651821 1.036074
# Total weight 0.9651821 2.047043
.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.559739 s ] [ CPU TIME: 2785.778746 s ] <<<<< ..
* Number of generators 3898
.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.560029 s ] [ CPU TIME: 2785.800332 s ] <<<<< ..
* Number of selectors 3898
* Number of comb teeth 74
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8858123324576
* PT2 Energy denominator -153.7747175011731
.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.570538 s ] [ CPU TIME: 2786.552594 s ] <<<<< ..
* Number of generators 1219
.. >>>>> [ RES MEM : 3.541679 GB ] [ VIRT MEM : 9.101429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.570814 s ] [ CPU TIME: 2786.572961 s ] <<<<< ..
* Number of selectors 1219
* Number of comb teeth 48
* pt2_n_tasks_max 1
* Number of tasks 1219
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7793333429843187E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2658750738 0.260E-03 1.1634292964 0.1348974955 14.6222
497 -154.2657657448 0.00 1.1631133949 0.1348575219 14.6347
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.616768 GB ] [ VIRT MEM : 9.173279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.239241 s ] [ CPU TIME: 3825.877858 s ] <<<<< ..
* Number of generators 2683
.. >>>>> [ RES MEM : 3.616768 GB ] [ VIRT MEM : 9.173279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.239520 s ] [ CPU TIME: 3825.897897 s ] <<<<< ..
* Number of selectors 2683
* Number of comb teeth 59
* pt2_n_tasks_max 1
* Number of tasks 2683
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7800603438168764E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1545450350 0.801E-03 1.1512128553 0.1369063607 3.8382
6 -154.1546758444 0.281E-03 1.1515779755 0.1369501318 4.8906
========== ================= =========== =============== =============== =================
n_d = 7789
Using pt2-matching weight in selection
# PT2 weight 0.9651821 1.036074
# Total weight 0.9651821 2.047043
.. >>>>> [ RES MEM : 3.619614 GB ] [ VIRT MEM : 9.169453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.440501 s ] [ CPU TIME: 4264.845394 s ] <<<<< ..
* Number of generators 3898
.. >>>>> [ RES MEM : 3.619614 GB ] [ VIRT MEM : 9.169453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.440789 s ] [ CPU TIME: 4264.866985 s ] <<<<< ..
* Number of selectors 3898
* Number of comb teeth 74
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9692461 1.031730
# Total weight 0.9692461 2.038460
* Correlation ratio 0.4016187728636018
Summary at N_det = 5508
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.88581233 -153.77471750
# Excit. (au) 0.00000000 0.11109483
# Excit. (eV) 0.00000000 3.02304552
# PT2 -0.37995341 0.00000000 -0.37984823 0.00021317
# rPT2 -0.33480274 0.00000000 -0.33410010 0.00018749
#
# E+PT2 -154.26576574 0.00000000 -154.15456573 0.00021317
# E+rPT2 -154.22061508 0.00000000 -154.10881760 0.00018749
# Excit. (au) 0.00000000 0.00000000 0.11120002 0.00021317
# Excit. (eV) 0.00000000 0.00000000 3.02590781 0.00580055
# ============ ============================= =============================
N_det = 5508
N_states = 2
N_sop = 1657
* State 1
< S^2 > = 1.327278607027878E-011
E = -153.885812332458
Variance = 1.16311339491178
PT norm = 0.367229522161170
PT2 = -0.379953412331970
rPT2 = -0.334802743942871
E+PT2 = -154.265765744790 +/- 0.000000000000000E+000
E+rPT2 = -154.220615076401 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.630033550307829E-012
E = -153.774717501173
Variance = 1.15100970362963
PT norm = 0.370039726542998
PT2 = -0.379848225024335
rPT2 = -0.334100099166164
E+PT2 = -154.154565726197 +/- 2.131661286374976E-004
E+rPT2 = -154.108817600339 +/- 1.874928458915205E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.111094831284561 3.02304551888338
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.111200018592195 3.02590781243305
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.111797476061270 3.04216546460034
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.867885969843
Vee = 149.244969945424
Vecp = 0.000000000000000E+000
T = 153.898531911920
State 2
---------
Vnn = 98.8385717800406
Ven = -554.749885704661
Vee = 148.481604696389
Vecp = 0.000000000000000E+000
T = 153.654991727058
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5161 -154.30029569
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5254 -154.14298750 0.15730819 4.28057567
=========== =================== =================== ===================
* Number of unique alpha determinants 3203
* Number of unique beta determinants 3203
.. >>>>> [ RES MEM : 3.621391 GB ] [ VIRT MEM : 9.170532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.578323 s ] [ CPU TIME: 4274.606281 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 13301
* Number of threads for diagonalization 72
* Memory(Gb) 0.2722656726837158E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8858168669 0.000004 0.421E-01 -153.7747207195 0.000003 0.431E-01
2 -153.9755137760 0.000010 0.388E-02 -153.8633172873 0.000010 0.387E-02
3 -153.9775764638 0.000003 0.265E-03 -153.8651416714 0.000003 0.302E-03
4 -153.9778605786 0.000000 0.884E-05 -153.8653981496 0.000000 0.753E-05
5 -153.9778766247 0.000000 0.985E-06 -153.8654110815 0.000000 0.801E-06
6 -153.9778784429 0.000000 0.182E-06 -153.8654124195 0.000000 0.157E-06
7 -153.9778788273 0.000000 0.460E-07 -153.8654126820 0.000000 0.388E-07
8 -153.9778789077 0.000000 0.869E-08 -153.8654127338 0.000000 0.797E-08
9 -153.9778789255 0.000000 0.130E-08 -153.8654127449 0.000000 0.130E-08
10 -153.9778789282 0.000000 0.153E-09 -153.8654127472 0.000000 0.197E-09
11 -153.9778789285 0.000000 0.234E-10 -153.8654127476 0.000000 0.416E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.638325 GB ] [ VIRT MEM : 9.185421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.281128 s ] [ CPU TIME: 4325.082376 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.633575 GB ] [ VIRT MEM : 9.179466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.282167 s ] [ CPU TIME: 4325.157880 s ] <<<<< ..
* Energy of state 1 -153.9778789284538
* S^2 of state 1 0.7309345535984365E-11
* Energy of state 2 -153.8654127475756
* S^2 of state 2 0.1278830392835327E-10
* Saved determinants 13301
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9692461 1.031730
# Total weight 0.9692461 2.045494
.. >>>>> [ RES MEM : 3.626858 GB ] [ VIRT MEM : 9.174442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.686565 s ] [ CPU TIME: 4344.337068 s ] <<<<< ..
* Number of generators 11610
.. >>>>> [ RES MEM : 3.626858 GB ] [ VIRT MEM : 9.174442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.686876 s ] [ CPU TIME: 4344.360379 s ] <<<<< ..
* Number of selectors 11610
* Number of comb teeth 99
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9778789284538
* PT2 Energy denominator -153.8654127475756
.. >>>>> [ RES MEM : 3.627277 GB ] [ VIRT MEM : 9.172779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.699201 s ] [ CPU TIME: 4345.244533 s ] <<<<< ..
* Number of generators 3155
.. >>>>> [ RES MEM : 3.627277 GB ] [ VIRT MEM : 9.172779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.699511 s ] [ CPU TIME: 4345.267079 s ] <<<<< ..
* Number of selectors 3155
* Number of comb teeth 79
* pt2_n_tasks_max 1
* Number of tasks 3155
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1632820399478078
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2528283338 0.283E-03 0.9540805916 0.0852797001 18.3357
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.846672 GB ] [ VIRT MEM : 9.361504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.804218 s ] [ CPU TIME: 5693.217004 s ] <<<<< ..
* Number of generators 8468
.. >>>>> [ RES MEM : 3.846672 GB ] [ VIRT MEM : 9.361504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.804538 s ] [ CPU TIME: 5693.240656 s ] <<<<< ..
* Number of selectors 8468
* Number of comb teeth 90
* pt2_n_tasks_max 1
* Number of tasks 8468
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1635450138151646
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1398115589 0.118E-02 0.9423673093 0.0862716333 8.9112
9 -154.1401536113 0.389E-03 0.9441791545 0.0863225873 10.3846
========== ================= =========== =============== =============== =================
n_d = 18810
Using pt2-matching weight in selection
# PT2 weight 0.9692461 1.031730
# Total weight 0.9692461 2.045494
.. >>>>> [ RES MEM : 3.859840 GB ] [ VIRT MEM : 9.371868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.788907 s ] [ CPU TIME: 6612.988814 s ] <<<<< ..
* Number of generators 11610
.. >>>>> [ RES MEM : 3.859840 GB ] [ VIRT MEM : 9.371868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.789218 s ] [ CPU TIME: 6613.011679 s ] <<<<< ..
* Number of selectors 11610
* Number of comb teeth 99
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.9681635 1.032883
# Total weight 0.9681635 2.047781
* Correlation ratio 0.5562454420650342
Summary at N_det = 13301
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.97787893 -153.86541275
# Excit. (au) 0.00000000 0.11246618
# Excit. (eV) 0.00000000 3.06036186
# PT2 -0.27422752 0.00001337 -0.27467750 0.00032126
# rPT2 -0.25271518 0.00001233 -0.25285644 0.00029574
#
# E+PT2 -154.25210645 0.00001337 -154.14009025 0.00032126
# E+rPT2 -154.23059411 0.00001233 -154.11826918 0.00029574
# Excit. (au) 0.00000000 0.00001891 0.11201620 0.00032154
# Excit. (eV) 0.00000000 0.00051468 3.04811732 0.00874943
# ============ ============================= =============================
N_det = 13301
N_states = 2
N_sop = 2638
* State 1
< S^2 > = 7.309345535984365E-012
E = -153.977878928454
Variance = 0.950595407092814
PT norm = 0.291761641056139
PT2 = -0.274227524300488
rPT2 = -0.252715181104228
E+PT2 = -154.252106452754 +/- 1.337421023882634E-005
E+rPT2 = -154.230594109558 +/- 1.232504275875494E-005
* State 2
< S^2 > = 1.278830392835327E-011
E = -153.865412747576
Variance = 0.944061070920347
PT norm = 0.293765633853469
PT2 = -0.274677502424768
rPT2 = -0.252856435167041
E+PT2 = -154.140090250000 +/- 3.212572502004061E-004
E+rPT2 = -154.118269182743 +/- 2.957357713687883E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.112466180878187 3.06036185660943
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.112016202753907 3.04811732338973
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.112324926815376 3.05651813627908
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.897302932670
Vee = 149.122638924450
Vecp = 0.000000000000000E+000
T = 153.958213299725
State 2
---------
Vnn = 98.8385717800406
Ven = -554.887222844901
Vee = 148.433515630186
Vecp = 0.000000000000000E+000
T = 153.749722687099
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3348 -154.26131561
-0.5161 -154.28596675
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3341 -154.14768555 0.11363006 3.09203267
-0.5254 -154.14464413 0.14132262 3.84558577
=========== =================== =================== ===================
* Number of unique alpha determinants 6208
* Number of unique beta determinants 6208
.. >>>>> [ RES MEM : 3.864555 GB ] [ VIRT MEM : 9.371868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.051248 s ] [ CPU TIME: 6631.488769 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 32131
* Number of threads for diagonalization 72
* Memory(Gb) 0.6107621267437935E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9778828708 0.000003 0.281E-01 -153.8654153527 0.000002 0.293E-01
2 -154.0506216386 0.000004 0.214E-02 -153.9384386803 0.000006 0.227E-02
3 -154.0520655350 0.000001 0.189E-03 -153.9399177889 0.000001 0.256E-03
4 -154.0522638825 0.000000 0.769E-05 -153.9401321067 0.000000 0.640E-05
5 -154.0522762399 0.000000 0.811E-06 -153.9401431164 0.000000 0.651E-06
6 -154.0522776108 0.000000 0.792E-07 -153.9401442306 0.000000 0.108E-06
7 -154.0522777805 0.000000 0.832E-08 -153.9401444573 0.000000 0.223E-07
8 -154.0522777981 0.000000 0.101E-08 -153.9401445015 0.000000 0.492E-08
9 -154.0522777999 0.000000 0.158E-09 -153.9401445093 0.000000 0.746E-09
10 -154.0522778002 0.000000 0.262E-10 -153.9401445106 0.000000 0.810E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.924099 GB ] [ VIRT MEM : 9.703049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.908276 s ] [ CPU TIME: 6764.669128 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.908287 GB ] [ VIRT MEM : 9.681206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.910735 s ] [ CPU TIME: 6764.846387 s ] <<<<< ..
* Energy of state 1 -154.0522778002451
* S^2 of state 1 0.2664008132207466E-11
* Energy of state 2 -153.9401445106466
* S^2 of state 2 0.3838436766020665E-11
* Saved determinants 32131
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9681635 1.032883
# Total weight 0.9681635 2.052938
.. >>>>> [ RES MEM : 3.893661 GB ] [ VIRT MEM : 9.665428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.613573 s ] [ CPU TIME: 6796.945083 s ] <<<<< ..
* Number of generators 30251
.. >>>>> [ RES MEM : 3.893661 GB ] [ VIRT MEM : 9.665428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.613931 s ] [ CPU TIME: 6796.971571 s ] <<<<< ..
* Number of selectors 30251
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -154.0522778002451
* PT2 Energy denominator -153.9401445106466
.. >>>>> [ RES MEM : 3.900200 GB ] [ VIRT MEM : 9.670856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.637187 s ] [ CPU TIME: 6798.640740 s ] <<<<< ..
* Number of generators 7882
.. >>>>> [ RES MEM : 3.900200 GB ] [ VIRT MEM : 9.670856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.637496 s ] [ CPU TIME: 6798.663480 s ] <<<<< ..
* Number of selectors 7882
* Number of comb teeth 99
* pt2_n_tasks_max 1
* Number of tasks 7882
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3695084755867720
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2492851178 0.684E-03 0.7636253009 0.0544339440 28.0264
46 -154.2490496866 0.861E-04 0.7610373904 0.0544639069 29.1492
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.282234 GB ] [ VIRT MEM : 9.959301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.923040 s ] [ CPU TIME: 8937.220844 s ] <<<<< ..
* Number of generators 22421
.. >>>>> [ RES MEM : 4.282234 GB ] [ VIRT MEM : 9.959301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 131.923390 s ] [ CPU TIME: 8937.245165 s ] <<<<< ..
* Number of selectors 22421
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 23165
* Number of fragmented tasks 372
* Number of threads for PT2 72
* Memory (Gb) 0.3703040505573154
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1372209334 0.104E-02 0.7603390141 0.0547510067 7.7415
4 -154.1369341005 0.800E-03 0.7580865611 0.0547389947 9.3399
5 -154.1367929017 0.622E-03 0.7575773456 0.0546957726 11.8646
7 -154.1372159815 0.571E-03 0.7591995596 0.0548026471 13.4314
9 -154.1370725189 0.516E-03 0.7582487594 0.0547887031 15.2710
11 -154.1371080291 0.406E-03 0.7582167247 0.0548035756 17.4652
14 -154.1370093704 0.283E-03 0.7572047212 0.0548082279 19.2356
18 -154.1370235671 0.228E-03 0.7573328900 0.0548108047 20.5679
19 -154.1368775746 0.194E-03 0.7567448112 0.0547712255 21.5985
========== ================= =========== =============== =============== =================
n_d = 45440
Using pt2-matching weight in selection
# PT2 weight 0.9681635 1.032883
# Total weight 0.9681635 2.052938
.. >>>>> [ RES MEM : 4.283222 GB ] [ VIRT MEM : 9.954956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.819317 s ] [ CPU TIME: 10783.010577 s ] <<<<< ..
* Number of generators 30251
.. >>>>> [ RES MEM : 4.283222 GB ] [ VIRT MEM : 9.954956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.819696 s ] [ CPU TIME: 10783.038057 s ] <<<<< ..
* Number of selectors 30251
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 1.004200 0.9958176
# Total weight 1.004200 1.979267
* Correlation ratio 0.6770138638439890
Summary at N_det = 32131
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.05227780 -153.94014451
# Excit. (au) 0.00000000 0.11213329
# Excit. (eV) 0.00000000 3.05130342
# PT2 -0.19678542 0.00007684 -0.19673306 0.00019400
# rPT2 -0.18662055 0.00007287 -0.18651728 0.00018393
#
# E+PT2 -154.24906322 0.00007684 -154.13687757 0.00019400
# E+rPT2 -154.23889835 0.00007287 -154.12666179 0.00018393
# Excit. (au) 0.00000000 0.00010866 0.11218564 0.00020866
# Excit. (eV) 0.00000000 0.00295690 3.05272799 0.00567805
# ============ ============================= =============================
N_det = 32131
N_states = 2
N_sop = 4829
* State 1
< S^2 > = 2.664008132207466E-012
E = -154.052277800245
Variance = 0.761081985646182
PT norm = 0.233384064048564
PT2 = -0.196785415712376
rPT2 = -0.186620545209179
E+PT2 = -154.249063215958 +/- 7.683718848588565E-005
E+rPT2 = -154.238898345454 +/- 7.286819480837473E-005
* State 2
< S^2 > = 3.838436766020665E-012
E = -153.940144510647
Variance = 0.756744811210306
PT norm = 0.234032530925340
PT2 = -0.196733063908315
rPT2 = -0.186517283697433
E+PT2 = -154.136877574555 +/- 1.940024305965929E-004
E+rPT2 = -154.126661794344 +/- 1.839284442926172E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.112133289598489 3.05130341995915
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.112185641402551 3.05272798566435
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.112236551110215 3.05411330991249
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.868067152280
Vee = 148.993866251749
Vecp = 0.000000000000000E+000
T = 153.983351320246
State 2
---------
Vnn = 98.8385717800406
Ven = -554.994648361299
Vee = 148.401143831279
Vecp = 0.000000000000000E+000
T = 153.814788239333
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2527 -154.26234565
-0.3348 -154.26185591
-0.5161 -154.27791664
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2529 -154.15025822 0.11208743 3.05005540
-0.3341 -154.14904613 0.11280978 3.06971155
-0.5254 -154.14628319 0.13163345 3.58193004
=========== =================== =================== ===================
* Number of unique alpha determinants 12743
* Number of unique beta determinants 12743
.. >>>>> [ RES MEM : 4.289307 GB ] [ VIRT MEM : 9.956120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.461439 s ] [ CPU TIME: 10828.940228 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 77572
* Number of threads for diagonalization 72
* Memory(Gb) 0.1406456232070923
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0522795494 0.000001 0.187E-01 -153.9401452674 0.000001 0.190E-01
2 -154.1088973820 0.000002 0.101E-02 -153.9958116252 0.000003 0.986E-03
3 -154.1100043696 0.000000 0.175E-03 -153.9969063378 0.000000 0.216E-03
4 -154.1101557558 0.000000 0.672E-05 -153.9970556314 0.000000 0.636E-05
5 -154.1101671991 0.000000 0.547E-06 -153.9970676038 0.000000 0.543E-06
6 -154.1101681933 0.000000 0.603E-07 -153.9970686000 0.000000 0.746E-07
7 -154.1101683155 0.000000 0.669E-08 -153.9970687744 0.000000 0.171E-07
8 -154.1101683314 0.000000 0.787E-09 -153.9970688109 0.000000 0.284E-08
9 -154.1101683333 0.000000 0.146E-09 -153.9970688161 0.000000 0.410E-09
10 -154.1101683336 0.000000 0.289E-10 -153.9970688168 0.000000 0.568E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.382355 GB ] [ VIRT MEM : 10.064144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.122357 s ] [ CPU TIME: 11235.515489 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.344193 GB ] [ VIRT MEM : 10.011402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 164.127709 s ] [ CPU TIME: 11235.901276 s ] <<<<< ..
* Energy of state 1 -154.1101683335548
* S^2 of state 1 0.9748158815613561E-12
* Energy of state 2 -153.9970688168275
* S^2 of state 2 0.4202926739357842E-11
* Saved determinants 77572
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.004200 0.9958176
# Total weight 1.004200 1.981651
.. >>>>> [ RES MEM : 4.306824 GB ] [ VIRT MEM : 9.969273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.545081 s ] [ CPU TIME: 11284.845290 s ] <<<<< ..
* Number of generators 75181
.. >>>>> [ RES MEM : 4.306824 GB ] [ VIRT MEM : 9.969273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.545563 s ] [ CPU TIME: 11284.879497 s ] <<<<< ..
* Number of selectors 75181
* Number of comb teeth 100
* pt2_n_tasks_max 8
* PT2 Energy denominator -154.1101683335548
* PT2 Energy denominator -153.9970688168275
.. >>>>> [ RES MEM : 4.326660 GB ] [ VIRT MEM : 9.989029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.606798 s ] [ CPU TIME: 11289.154608 s ] <<<<< ..
* Number of generators 19325
.. >>>>> [ RES MEM : 4.326660 GB ] [ VIRT MEM : 9.989029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.607119 s ] [ CPU TIME: 11289.177886 s ] <<<<< ..
* Number of selectors 19325
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 19642
* Number of fragmented tasks 317
* Number of threads for PT2 72
* Memory (Gb) 0.8672175658866763
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2497639822 0.494E-03 0.5955670838 0.0349038550 25.5509
22 -154.2498057726 0.208E-03 0.5959764457 0.0348978633 26.5550
23 -154.2497291737 0.213E-03 0.5956157613 0.0348800884 27.6367
25 -154.2498748418 0.217E-03 0.5964303971 0.0349079898 28.9127
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.189144 GB ] [ VIRT MEM : 10.697105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.655526 s ] [ CPU TIME: 13346.762513 s ] <<<<< ..
* Number of generators 56012
.. >>>>> [ RES MEM : 5.189144 GB ] [ VIRT MEM : 10.697105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.656018 s ] [ CPU TIME: 13346.797998 s ] <<<<< ..
* Number of selectors 56012
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 63256
* Number of fragmented tasks 5456
* Number of threads for PT2 72
* Memory (Gb) 0.8691848041117192
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1359221258 0.945E-03 0.5899965825 0.0348224262 12.7740
4 -154.1365941177 0.931E-03 0.5939375234 0.0349278436 13.8368
5 -154.1366513690 0.697E-03 0.5939034609 0.0349432750 18.6055
7 -154.1371995946 0.597E-03 0.5958796527 0.0350863486 22.7295
8 -154.1370545388 0.535E-03 0.5953066092 0.0350463597 27.0927
14 -154.1363708230 0.607E-03 0.5915521860 0.0349262058 32.9385
18 -154.1362652135 0.546E-03 0.5907003716 0.0349155389 36.8526
19 -154.1362312019 0.490E-03 0.5906238181 0.0349021513 37.9682
22 -154.1359204127 0.436E-03 0.5891157118 0.0348387709 41.9711
27 -154.1358894056 0.356E-03 0.5889196218 0.0348346392 43.3435
28 -154.1359613239 0.350E-03 0.5894000315 0.0348438009 44.5772
29 -154.1359957576 0.340E-03 0.5896057187 0.0348504781 47.2623
32 -154.1361091003 0.290E-03 0.5900684840 0.0348784103 49.5646
34 -154.1361138174 0.267E-03 0.5900615919 0.0348814284 53.2057
37 -154.1361960991 0.240E-03 0.5905114691 0.0348959474 54.8267
39 -154.1362107400 0.229E-03 0.5906764974 0.0348944934 57.2719
40 -154.1362522339 0.227E-03 0.5909223744 0.0349017284 58.4791
========== ================= =========== =============== =============== =================
n_d = 109703
Using pt2-matching weight in selection
# PT2 weight 1.004200 0.9958176
# Total weight 1.004200 1.981651
.. >>>>> [ RES MEM : 5.321411 GB ] [ VIRT MEM : 10.820301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.385330 s ] [ CPU TIME: 17536.319067 s ] <<<<< ..
* Number of generators 75181
.. >>>>> [ RES MEM : 5.321411 GB ] [ VIRT MEM : 10.820301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.386206 s ] [ CPU TIME: 17536.381760 s ] <<<<< ..
* Number of selectors 75181
* Number of comb teeth 100
* pt2_n_tasks_max 8
Using pt2-matching weight in selection
# PT2 weight 1.007179 0.9928724
# Total weight 1.007179 1.975791
* Correlation ratio 0.7688700035916674
Summary at N_det = 77572
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.11016833 -153.99706882
# Excit. (au) 0.00000000 0.11309952
# Excit. (eV) 0.00000000 3.07759581
# PT2 -0.13970651 0.00021695 -0.13920678 0.00021497
# rPT2 -0.13499413 0.00020963 -0.13451147 0.00020772
#
# E+PT2 -154.24987484 0.00021695 -154.13627560 0.00021497
# E+rPT2 -154.24516247 0.00020963 -154.13158029 0.00020772
# Excit. (au) 0.00000000 0.00030681 0.11359924 0.00030541
# Excit. (eV) 0.00000000 0.00834871 3.09119410 0.00831069
# ============ ============================= =============================
N_det = 77572
N_states = 2
N_sop = 9937
* State 1
< S^2 > = 9.748158815613561E-013
E = -154.110168333555
Variance = 0.596430397130959
PT norm = 0.186836799776905
PT2 = -0.139706508231976
rPT2 = -0.134994134372860
E+PT2 = -154.249874841787 +/- 2.169470305042946E-004
E+rPT2 = -154.245162467928 +/- 2.096292932828922E-004
* State 2
< S^2 > = 4.202926739357842E-012
E = -153.997068816827
Variance = 0.591052268191371
PT norm = 0.186832557871390
PT2 = -0.139206780609991
rPT2 = -0.134511468844307
E+PT2 = -154.136275597437 +/- 2.149662030051717E-004
E+rPT2 = -154.131580285672 +/- 2.077155982733352E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.113099516727289 3.07759580960650
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.113599244349274 3.09119409614096
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.113582182255840 3.09072981274899
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.802047908413
Vee = 148.870350589367
Vecp = 0.000000000000000E+000
T = 153.982957205450
State 2
---------
Vnn = 98.8385717800406
Ven = -554.983902443535
Vee = 148.305150393755
Vecp = 0.000000000000000E+000
T = 153.843111452913
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1866 -154.26154206
-0.2527 -154.26192658
-0.3348 -154.26179998
-0.5161 -154.27301082
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1865 -154.14430181 0.11724025 3.19027094
-0.2529 -154.14714099 0.11478559 3.12347617
-0.3341 -154.14758849 0.11421148 3.10785391
-0.5254 -154.14629403 0.12671679 3.44814078
=========== =================== =================== ===================
* Number of unique beta determinants 27254
* Number of unique alpha determinants 27254
.. >>>>> [ RES MEM : 5.358513 GB ] [ VIRT MEM : 10.845608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.966326 s ] [ CPU TIME: 17649.593639 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 187293
* Number of threads for diagonalization 72
* Memory(Gb) 0.3290257267653942
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1101684165 0.000000 0.100E-01 -153.9970693905 0.000000 0.953E-02
2 -154.1432876566 0.000001 0.439E-03 -154.0282210628 0.000001 0.343E-03
3 -154.1441725337 0.000000 0.359E-04 -154.0290200542 0.000000 0.280E-04
4 -154.1442412620 0.000000 0.448E-05 -154.0290748095 0.000000 0.284E-05
5 -154.1442489995 0.000000 0.529E-06 -154.0290802506 0.000000 0.356E-06
6 -154.1442499215 0.000000 0.560E-07 -154.0290809078 0.000000 0.790E-07
7 -154.1442500361 0.000000 0.693E-08 -154.0290810101 0.000000 0.211E-07
8 -154.1442500536 0.000000 0.109E-08 -154.0290810337 0.000000 0.263E-08
9 -154.1442500567 0.000000 0.174E-09 -154.0290810385 0.000000 0.337E-09
10 -154.1442500571 0.000000 0.217E-10 -154.0290810393 0.000000 0.526E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.594273 GB ] [ VIRT MEM : 11.116680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.082031 s ] [ CPU TIME: 18647.770210 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.502285 GB ] [ VIRT MEM : 10.990696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.095169 s ] [ CPU TIME: 18648.715058 s ] <<<<< ..
* Energy of state 1 -154.1442500571155
* S^2 of state 1 0.8944378376354215E-12
* Energy of state 2 -154.0290810392507
* S^2 of state 2 0.5794495070662763E-11
* Saved determinants 187293
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.007179 0.9928724
# Total weight 1.007179 1.970520
.. >>>>> [ RES MEM : 5.390495 GB ] [ VIRT MEM : 10.873177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 272.121613 s ] [ CPU TIME: 18716.441355 s ] <<<<< ..
* Number of generators 183424
.. >>>>> [ RES MEM : 5.390495 GB ] [ VIRT MEM : 10.873177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 272.122324 s ] [ CPU TIME: 18716.493158 s ] <<<<< ..
* Number of selectors 183424
* Number of comb teeth 100
* pt2_n_tasks_max 19
* PT2 Energy denominator -154.1442500571155
* PT2 Energy denominator -154.0290810392507
.. >>>>> [ RES MEM : 5.450909 GB ] [ VIRT MEM : 10.935936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 272.265818 s ] [ CPU TIME: 18726.797758 s ] <<<<< ..
* Number of generators 49406
.. >>>>> [ RES MEM : 5.450909 GB ] [ VIRT MEM : 10.935936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 272.266206 s ] [ CPU TIME: 18726.826558 s ] <<<<< ..
* Number of selectors 49406
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 54455
* Number of fragmented tasks 4044
* Number of threads for PT2 72
* Memory (Gb) 2.069120435491204
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2505163415 0.395E-03 0.4881152750 0.0246114818 18.9895
6 -154.2508574956 0.551E-03 0.4885102250 0.0247288425 21.0265
7 -154.2507231139 0.472E-03 0.4874740940 0.0247216850 23.2315
8 -154.2505660393 0.444E-03 0.4863999140 0.0247045360 24.9790
9 -154.2507432565 0.434E-03 0.4878051905 0.0247156461 26.9184
10 -154.2508300884 0.429E-03 0.4887899323 0.0247061782 27.9579
12 -154.2507678627 0.378E-03 0.4878114713 0.0247208880 30.7905
14 -154.2511545088 0.431E-03 0.4898068311 0.0247983316 32.4915
15 -154.2511310222 0.402E-03 0.4897278941 0.0247912190 34.9836
19 -154.2513273535 0.302E-03 0.4906456632 0.0248354688 37.6996
20 -154.2513400235 0.284E-03 0.4904756904 0.0248506785 39.1517
22 -154.2512209070 0.278E-03 0.4898007517 0.0248306457 40.7282
24 -154.2511178337 0.268E-03 0.4892728105 0.0248106575 42.0475
25 -154.2511439352 0.255E-03 0.4895208983 0.0248112748 43.8063
27 -154.2511612067 0.244E-03 0.4897286327 0.0248092864 45.2451
28 -154.2512101193 0.241E-03 0.4900490364 0.0248173004 47.6193
30 -154.2512425234 0.211E-03 0.4900651652 0.0248295514 50.6494
32 -154.2512141982 0.195E-03 0.4900951827 0.0248161280 52.2507
33 -154.2511990941 0.185E-03 0.4899544932 0.0248170258 53.6759
35 -154.2512964794 0.187E-03 0.4903625840 0.0248388741 54.8311
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.498619 GB ] [ VIRT MEM : 11.595798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327.909325 s ] [ CPU TIME: 22661.388454 s ] <<<<< ..
* Number of generators 134319
.. >>>>> [ RES MEM : 6.498619 GB ] [ VIRT MEM : 11.595798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327.909934 s ] [ CPU TIME: 22661.432170 s ] <<<<< ..
* Number of selectors 134319
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 153851
* Number of fragmented tasks 7126
* Number of threads for PT2 72
* Memory (Gb) 2.073663745559752
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1382139918 0.108E-02 0.4955504433 0.0254947671 25.7701
4 -154.1375300634 0.951E-03 0.4920788553 0.0253548840 28.1867
5 -154.1376629002 0.743E-03 0.4926342840 0.0253761305 31.5958
6 -154.1380322641 0.671E-03 0.4953675713 0.0254151989 34.0490
7 -154.1375683441 0.734E-03 0.4931372284 0.0253194786 36.7948
9 -154.1372368378 0.582E-03 0.4910292057 0.0252679063 43.0518
12 -154.1372366506 0.480E-03 0.4914744637 0.0252547135 45.3469
14 -154.1372647896 0.418E-03 0.4911333194 0.0252862807 50.8418
15 -154.1374037411 0.413E-03 0.4920034640 0.0253054202 56.4159
19 -154.1373472766 0.334E-03 0.4914802192 0.0253055197 57.5212
20 -154.1372662398 0.327E-03 0.4911182316 0.0252880673 58.8602
22 -154.1373805254 0.310E-03 0.4916138760 0.0253133857 61.0490
24 -154.1372566073 0.285E-03 0.4912165570 0.0252785506 69.7760
28 -154.1375436100 0.271E-03 0.4924110562 0.0253471866 71.5509
30 -154.1375708059 0.254E-03 0.4927013124 0.0253475606 75.2358
31 -154.1375301926 0.268E-03 0.4924858088 0.0253394774 76.7548
33 -154.1376259144 0.260E-03 0.4929556568 0.0253583951 80.0180
36 -154.1375761985 0.255E-03 0.4926617379 0.0253507448 85.8384
40 -154.1376961768 0.239E-03 0.4933562359 0.0253740577 87.1423
41 -154.1377009100 0.220E-03 0.4934257972 0.0253717794 88.3358
42 -154.1376374732 0.224E-03 0.4930716803 0.0253593036 89.8248
43 -154.1376269880 0.234E-03 0.4930426794 0.0253561569 91.4628
45 -154.1376806987 0.228E-03 0.4933659422 0.0253664700 93.8928
47 -154.1376263138 0.215E-03 0.4929886133 0.0253597228 95.5275
50 -154.1375864373 0.192E-03 0.4927722167 0.0253506007 96.9149
51 -154.1375783362 0.189E-03 0.4927752151 0.0253466701 99.4984
52 -154.1375412193 0.189E-03 0.4925502606 0.0253403598 100.6769
53 -154.1375916058 0.192E-03 0.4928507200 0.0253486923 104.0920
60 -154.1375376496 0.167E-03 0.4926808285 0.0253323653 105.5768
61 -154.1375413423 0.164E-03 0.4927127359 0.0253330941 107.9880
63 -154.1375284992 0.160E-03 0.4926516865 0.0253303450 109.2779
========== ================= =========== =============== =============== =================
n_d = 264872
Using pt2-matching weight in selection
# PT2 weight 1.007179 0.9928724
# Total weight 1.007179 1.970520
.. >>>>> [ RES MEM : 6.368793 GB ] [ VIRT MEM : 11.467739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 439.005933 s ] [ CPU TIME: 30595.660980 s ] <<<<< ..
* Number of generators 183424
.. >>>>> [ RES MEM : 6.368793 GB ] [ VIRT MEM : 11.467739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 439.006662 s ] [ CPU TIME: 30595.713193 s ] <<<<< ..
* Number of selectors 183424
* Number of comb teeth 100
* pt2_n_tasks_max 19
Using pt2-matching weight in selection
# PT2 weight 0.9836953 1.016575
# Total weight 0.9836953 2.017561
* Correlation ratio 0.8222400161920767
Summary at N_det = 187293
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14425006 -154.02908104
# Excit. (au) 0.00000000 0.11516902
# Excit. (eV) 0.00000000 3.13390983
# PT2 -0.10704642 0.00018655 -0.10842851 0.00014759
# rPT2 -0.10445195 0.00018203 -0.10575047 0.00014394
#
# E+PT2 -154.25129648 0.00018655 -154.13750955 0.00014759
# E+rPT2 -154.24870201 0.00018203 -154.13483150 0.00014394
# Excit. (au) 0.00000000 0.00026382 0.11378693 0.00023787
# Excit. (eV) 0.00000000 0.00717897 3.09630125 0.00647286
# ============ ============================= =============================
N_det = 187293
N_states = 2
N_sop = 21847
* State 1
< S^2 > = 8.944378376354215E-013
E = -154.144250057115
Variance = 0.490362583965731
PT norm = 0.157603534600407
PT2 = -0.107046422241370
rPT2 = -0.104451953321384
E+PT2 = -154.251296479357 +/- 1.865504692872249E-004
E+rPT2 = -154.248702010437 +/- 1.820290720799169E-004
* State 2
< S^2 > = 5.794495070662763E-012
E = -154.029081039251
Variance = 0.492609940212731
PT norm = 0.159135790989586
PT2 = -0.108428511528343
rPT2 = -0.105750465590401
E+PT2 = -154.137509550779 +/- 1.475893805505789E-004
E+rPT2 = -154.134831504841 +/- 1.439441110961182E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.115169017864787 3.13390982590860
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.113786928577813 3.09630124612705
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.113870505595770 3.09857549351278
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.754370860349
Vee = 148.780132935623
Vecp = 0.000000000000000E+000
T = 153.991416087570
State 2
---------
Vnn = 98.8385717800406
Ven = -554.955643699693
Vee = 148.230082061731
Vecp = 0.000000000000000E+000
T = 153.857908818671
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1350 -154.26080698
-0.1866 -154.26122940
-0.2527 -154.26160087
-0.3348 -154.26161465
-0.5161 -154.27012235
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1345 -154.14678581 0.11402116 3.10267512
-0.1865 -154.14530189 0.11592751 3.15454953
-0.2529 -154.14675097 0.11484990 3.12522625
-0.3341 -154.14718064 0.11443400 3.11390910
-0.5254 -154.14634866 0.12377369 3.36805495
=========== =================== =================== ===================
* Number of unique beta determinants 58729
* Number of unique alpha determinants 58729
.. >>>>> [ RES MEM : 6.439880 GB ] [ VIRT MEM : 11.515736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 443.814389 s ] [ CPU TIME: 30940.012756 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 452261
* Number of threads for diagonalization 72
* Memory(Gb) 0.7734092101454735
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1442501409 0.000000 0.458E-02 -154.0290810400 0.000000 0.467E-02
2 -154.1599820302 0.000001 0.432E-03 -154.0448101030 0.000001 0.310E-03
3 -154.1605217219 0.000000 0.836E-04 -154.0452754415 0.000000 0.768E-04
4 -154.1606305354 0.000000 0.158E-04 -154.0453464904 0.000000 0.699E-05
5 -154.1606575146 0.000000 0.192E-05 -154.0453575616 0.000000 0.546E-06
6 -154.1606610513 0.000000 0.251E-06 -154.0453587428 0.000000 0.772E-07
7 -154.1606615336 0.000000 0.397E-07 -154.0453589090 0.000000 0.122E-07
8 -154.1606616142 0.000000 0.742E-08 -154.0453589366 0.000000 0.215E-08
9 -154.1606616299 0.000000 0.101E-08 -154.0453589415 0.000000 0.364E-09
10 -154.1606616321 0.000000 0.137E-09 -154.0453589424 0.000000 0.663E-10
11 -154.1606616324 0.000000 0.164E-10 -154.0453589426 0.000000 0.115E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.997337 GB ] [ VIRT MEM : 12.085133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.100035 s ] [ CPU TIME: 34294.523625 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.552719 GB ] [ VIRT MEM : 11.578285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 492.154936 s ] [ CPU TIME: 34298.466808 s ] <<<<< ..
* Energy of state 1 -154.1606616324029
* S^2 of state 1 0.2609984060657002E-11
* Energy of state 2 -154.0453589425566
* S^2 of state 2 0.7439270036053700E-11
* Saved determinants 452261
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9836953 1.016575
# Total weight 0.9836953 2.009622
.. >>>>> [ RES MEM : 6.480656 GB ] [ VIRT MEM : 11.506359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.216881 s ] [ CPU TIME: 34415.276419 s ] <<<<< ..
* Number of generators 443208
.. >>>>> [ RES MEM : 6.480656 GB ] [ VIRT MEM : 11.506359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.218190 s ] [ CPU TIME: 34415.369693 s ] <<<<< ..
* Number of selectors 443208
* Number of comb teeth 100
* pt2_n_tasks_max 45
* PT2 Energy denominator -154.1606616324029
* PT2 Energy denominator -154.0453589425566
.. >>>>> [ RES MEM : 6.637531 GB ] [ VIRT MEM : 11.666065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.683950 s ] [ CPU TIME: 34448.027720 s ] <<<<< ..
* Number of generators 120967
.. >>>>> [ RES MEM : 6.637531 GB ] [ VIRT MEM : 11.666065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.684537 s ] [ CPU TIME: 34448.070403 s ] <<<<< ..
* Number of selectors 120967
* Number of comb teeth 100
* pt2_n_tasks_max 13
* Number of tasks 133741
* Number of fragmented tasks 4652
* Number of threads for PT2 72
* Memory (Gb) 4.971601300276816
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2524643310 0.777E-03 0.4390418908 0.0203599471 23.1887
4 -154.2525807752 0.600E-03 0.4381081006 0.0204521228 28.2977
5 -154.2524120291 0.491E-03 0.4375140263 0.0204012387 30.8205
6 -154.2527293294 0.515E-03 0.4397091700 0.0204412158 34.4780
7 -154.2533114484 0.809E-03 0.4421236352 0.0205773129 38.6357
8 -154.2535826763 0.780E-03 0.4437047084 0.0206192620 40.2475
9 -154.2535001269 0.675E-03 0.4431340589 0.0206046448 42.9695
11 -154.2533772779 0.545E-03 0.4419180437 0.0206063638 47.5259
15 -154.2532523493 0.407E-03 0.4416198380 0.0205644510 50.0758
17 -154.2533875343 0.450E-03 0.4425851368 0.0205807880 53.1647
19 -154.2532218427 0.417E-03 0.4413300827 0.0205615180 57.5934
20 -154.2531710088 0.394E-03 0.4411206248 0.0205529669 60.3417
23 -154.2532112594 0.382E-03 0.4409730455 0.0205728427 64.8878
27 -154.2530212064 0.348E-03 0.4397016647 0.0205448323 66.6446
28 -154.2530350101 0.350E-03 0.4396596826 0.0205518396 70.3178
30 -154.2530625636 0.335E-03 0.4398258068 0.0205571670 75.2217
32 -154.2529319195 0.322E-03 0.4391907810 0.0205289954 76.9705
33 -154.2529752042 0.315E-03 0.4393694283 0.0205397211 79.5185
37 -154.2529717703 0.300E-03 0.4394194236 0.0205361660 82.7435
42 -154.2530452179 0.265E-03 0.4399365266 0.0205454583 86.4595
45 -154.2530370146 0.243E-03 0.4400354469 0.0205378032 89.5712
47 -154.2529594981 0.243E-03 0.4395882741 0.0205242949 91.4888
49 -154.2529823079 0.233E-03 0.4395838005 0.0205330004 92.9155
50 -154.2529664870 0.229E-03 0.4395163272 0.0205295754 95.3355
52 -154.2529562603 0.213E-03 0.4394663243 0.0205276835 98.6909
60 -154.2529835353 0.184E-03 0.4397394208 0.0205283610 100.5883
61 -154.2530267634 0.185E-03 0.4399198398 0.0205399186 102.2912
63 -154.2530678411 0.183E-03 0.4400569034 0.0205509936 103.8696
67 -154.2530661710 0.171E-03 0.4400161334 0.0205517409 104.9719
74 -154.2530725013 0.164E-03 0.4400586800 0.0205531939 107.5876
75 -154.2530637252 0.162E-03 0.4400138124 0.0205516823 108.8377
76 -154.2530489140 0.160E-03 0.4399264181 0.0205490436 110.5999
77 -154.2530814089 0.163E-03 0.4401201210 0.0205548357 111.9481
80 -154.2530980144 0.164E-03 0.4401666889 0.0205596740 113.5592
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 8.386360 GB ] [ VIRT MEM : 12.444489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 614.207712 s ] [ CPU TIME: 42581.745425 s ] <<<<< ..
* Number of generators 323014
.. >>>>> [ RES MEM : 8.386360 GB ] [ VIRT MEM : 12.444489 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 614.208755 s ] [ CPU TIME: 42581.820841 s ] <<<<< ..
* Number of selectors 323014
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 368982
* Number of fragmented tasks 8034
* Number of threads for PT2 72
* Memory (Gb) 4.982357568219304
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1375439512 0.594E-03 0.4376011886 0.0205559831 50.4405
5 -154.1378636004 0.518E-03 0.4383486572 0.0206462216 51.4652
6 -154.1377427626 0.425E-03 0.4379925486 0.0206085842 62.3437
7 -154.1374731645 0.442E-03 0.4367634509 0.0205395696 73.7916
10 -154.1378812263 0.368E-03 0.4386246738 0.0206333732 79.8645
13 -154.1377325875 0.346E-03 0.4376017547 0.0206161364 84.4999
14 -154.1376888701 0.331E-03 0.4375009080 0.0206026510 94.4496
18 -154.1375718960 0.291E-03 0.4371258011 0.0205689942 96.7225
19 -154.1374957558 0.286E-03 0.4367008547 0.0205523738 98.1416
22 -154.1375013043 0.264E-03 0.4369929441 0.0205417243 102.5017
24 -154.1375395566 0.233E-03 0.4374683290 0.0205400264 107.5518
25 -154.1376141737 0.235E-03 0.4378996435 0.0205523373 109.2585
27 -154.1375548580 0.234E-03 0.4375319749 0.0205443698 118.7247
29 -154.1375757316 0.232E-03 0.4374128535 0.0205580467 120.1285
30 -154.1376950165 0.223E-03 0.4379242668 0.0205872559 122.3707
33 -154.1377649082 0.233E-03 0.4379625089 0.0206118929 127.6252
34 -154.1377570357 0.226E-03 0.4379616606 0.0206090988 135.8945
39 -154.1378610237 0.195E-03 0.4381970921 0.0206427469 147.5981
44 -154.1380229454 0.212E-03 0.4390212267 0.0206766806 149.2725
45 -154.1381080541 0.224E-03 0.4394609443 0.0206942110 153.8875
47 -154.1380501786 0.220E-03 0.4392160565 0.0206791950 156.8610
49 -154.1379967164 0.211E-03 0.4388933473 0.0206716452 160.9135
52 -154.1381378150 0.209E-03 0.4395204769 0.0207018156 171.8475
58 -154.1382399259 0.201E-03 0.4402172120 0.0207153747 175.9525
63 -154.1383357889 0.200E-03 0.4408173719 0.0207312240 185.1268
69 -154.1381349642 0.183E-03 0.4396355483 0.0206970028 196.1386
70 -154.1381346434 0.180E-03 0.4395938518 0.0206984810 197.3126
77 -154.1381692538 0.174E-03 0.4397298145 0.0207064629 198.9047
82 -154.1381433128 0.160E-03 0.4395391156 0.0207044380 200.9206
84 -154.1381571610 0.158E-03 0.4395994159 0.0207074695 204.6070
87 -154.1382048029 0.154E-03 0.4400079913 0.0207110391 208.6873
91 -154.1382327520 0.148E-03 0.4401680945 0.0207155368 210.3116
95 -154.1381864009 0.141E-03 0.4399448895 0.0207058803 211.9265
96 -154.1381927994 0.140E-03 0.4399529741 0.0207080418 219.1107
103 -154.1382226390 0.136E-03 0.4401000507 0.0207142977 222.8728
========== ================= =========== =============== =============== =================
n_d = 639593
Using pt2-matching weight in selection
# PT2 weight 0.9836953 1.016575
# Total weight 0.9836953 2.009622
.. >>>>> [ RES MEM : 8.472599 GB ] [ VIRT MEM : 12.445202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 839.311689 s ] [ CPU TIME: 58655.607321 s ] <<<<< ..
* Number of generators 443208
.. >>>>> [ RES MEM : 8.472599 GB ] [ VIRT MEM : 12.445202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 839.312975 s ] [ CPU TIME: 58655.700422 s ] <<<<< ..
* Number of selectors 443208
* Number of comb teeth 100
* pt2_n_tasks_max 45
Using pt2-matching weight in selection
# PT2 weight 0.9746953 1.025962
# Total weight 0.9746953 2.028178
* Correlation ratio 0.8465194837320297
Summary at N_det = 452261
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16066163 -154.04535894
# Excit. (au) 0.00000000 0.11530269
# Excit. (eV) 0.00000000 3.13754723
# PT2 -0.09243638 0.00016398 -0.09282372 0.00012933
# rPT2 -0.09057421 0.00016068 -0.09094106 0.00012671
#
# E+PT2 -154.25309801 0.00016398 -154.13818266 0.00012933
# E+rPT2 -154.25123584 0.00016068 -154.13630001 0.00012671
# Excit. (au) 0.00000000 0.00023191 0.11491535 0.00020885
# Excit. (eV) 0.00000000 0.00631050 3.12700729 0.00568303
# ============ ============================= =============================
N_det = 452261
N_states = 2
N_sop = 43144
* State 1
< S^2 > = 2.609984060657002E-012
E = -154.160661632403
Variance = 0.440166688890159
PT norm = 0.143386450011433
PT2 = -9.243638203206664E-002
rPT2 = -9.057420588207604E-002
E+PT2 = -154.253098014435 +/- 1.639826300982248E-004
E+rPT2 = -154.251235838285 +/- 1.606791197696216E-004
* State 2
< S^2 > = 7.439270036053700E-012
E = -154.045358942557
Variance = 0.439987837093419
PT norm = 0.143881626337735
PT2 = -9.282371726324790E-002
rPT2 = -9.094106244574163E-002
E+PT2 = -154.138182659820 +/- 1.293328840980007E-004
E+rPT2 = -154.136300005002 +/- 1.267097487131233E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.115302689846317 3.13754722721784
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.114915354615135 3.12700729460902
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.114935833282630 3.12756454775288
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.725613868916
Vee = 148.725638388545
Vecp = 0.000000000000000E+000
T = 154.000742067927
State 2
---------
Vnn = 98.8385717800406
Ven = -554.936694291624
Vee = 148.182249876431
Vecp = 0.000000000000000E+000
T = 153.870513692596
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1045 -154.26777306
-0.1350 -154.26303108
-0.1866 -154.26220063
-0.2527 -154.26213953
-0.3348 -154.26200526
-0.5161 -154.26879141
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1058 -154.14531772 0.12245535 3.33218097
-0.1345 -154.14626732 0.11676376 3.17730507
-0.1865 -154.14545012 0.11675050 3.17694430
-0.2529 -154.14650390 0.11563563 3.14660697
-0.3341 -154.14690600 0.11509926 3.13201161
-0.5254 -154.14631813 0.12247328 3.33266905
=========== =================== =================== ===================
* Number of unique beta determinants 121899
* Number of unique alpha determinants 121899
.. >>>>> [ RES MEM : 8.728416 GB ] [ VIRT MEM : 12.811451 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 854.429713 s ] [ CPU TIME: 59719.405928 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1091932
* Number of threads for diagonalization 72
* Memory(Gb) 1.808357015252113
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1606617022 0.000000 0.286E-02 -154.0453589779 0.000000 0.274E-02
2 -154.1706959947 0.000001 0.404E-03 -154.0548643850 0.000001 0.302E-03
3 -154.1710414097 0.000000 0.682E-04 -154.0551656116 0.000000 0.591E-04
4 -154.1711471899 0.000000 0.148E-04 -154.0552335512 0.000000 0.582E-05
5 -154.1711850976 0.000000 0.296E-05 -154.0552454194 0.000000 0.771E-06
6 -154.1711923947 0.000000 0.602E-06 -154.0552469921 0.000000 0.117E-06
7 -154.1711937156 0.000000 0.132E-06 -154.0552472767 0.000000 0.213E-07
8 -154.1711939946 0.000000 0.280E-07 -154.0552473266 0.000000 0.470E-08
9 -154.1711940549 0.000000 0.402E-08 -154.0552473361 0.000000 0.824E-09
10 -154.1711940639 0.000000 0.497E-09 -154.0552473379 0.000000 0.138E-09
11 -154.1711940651 0.000000 0.783E-10 -154.0552473383 0.000000 0.267E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 9.928322 GB ] [ VIRT MEM : 14.157669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1010.600152 s ] [ CPU TIME: 70448.926453 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.854622 GB ] [ VIRT MEM : 12.936954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1010.710506 s ] [ CPU TIME: 70453.769957 s ] <<<<< ..
* Energy of state 1 -154.1711940651022
* S^2 of state 1 0.7225527623163020E-11
* Energy of state 2 -154.0552473382577
* S^2 of state 2 0.7367466046740418E-11
* Saved determinants 1091932
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9746953 1.025962
# Total weight 0.9746953 2.016814
.. >>>>> [ RES MEM : 8.668850 GB ] [ VIRT MEM : 12.748798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1027.570936 s ] [ CPU TIME: 70683.067316 s ] <<<<< ..
* Number of generators 1066509
.. >>>>> [ RES MEM : 8.668850 GB ] [ VIRT MEM : 12.748798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1027.573577 s ] [ CPU TIME: 70683.257425 s ] <<<<< ..
* Number of selectors 1066509
* Number of comb teeth 100
* pt2_n_tasks_max 107
* PT2 Energy denominator -154.1711940651022
* PT2 Energy denominator -154.0552473382577
.. >>>>> [ RES MEM : 8.816273 GB ] [ VIRT MEM : 12.896030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1028.457186 s ] [ CPU TIME: 70738.479224 s ] <<<<< ..
* Number of generators 306974
.. >>>>> [ RES MEM : 8.816273 GB ] [ VIRT MEM : 12.896030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1028.458183 s ] [ CPU TIME: 70738.551566 s ] <<<<< ..
* Number of selectors 306974
* Number of comb teeth 100
* pt2_n_tasks_max 31
* Number of tasks 336778
* Number of fragmented tasks 5124
* Number of threads for PT2 72
* Memory (Gb) 11.97921378530562
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2555807923 0.151E-02 0.4169027098 0.0180525664 51.8905
4 -154.2547876835 0.133E-02 0.4115231358 0.0179437460 57.2197
5 -154.2552499437 0.110E-02 0.4137207945 0.0180373381 58.9357
6 -154.2552140051 0.857E-03 0.4129052089 0.0180547907 61.7958
7 -154.2547048861 0.855E-03 0.4096751903 0.0179748272 69.3067
8 -154.2547308318 0.729E-03 0.4097035672 0.0179823029 74.9482
10 -154.2540240605 0.745E-03 0.4059384069 0.0178466220 77.9017
11 -154.2541483356 0.591E-03 0.4066799670 0.0178696764 82.1367
13 -154.2542532489 0.497E-03 0.4073332090 0.0178883185 85.5227
15 -154.2541486246 0.444E-03 0.4068148598 0.0178658319 89.2499
18 -154.2539498827 0.411E-03 0.4061630678 0.0178107453 94.8484
19 -154.2541758414 0.409E-03 0.4073744229 0.0178550916 100.8959
22 -154.2544329174 0.384E-03 0.4084114796 0.0179192796 107.8677
24 -154.2544123647 0.341E-03 0.4082686613 0.0179151103 112.0537
28 -154.2544333095 0.308E-03 0.4080628905 0.0179316240 122.2749
30 -154.2543921580 0.282E-03 0.4074663997 0.0179372338 123.8408
32 -154.2543237850 0.279E-03 0.4071148818 0.0179241328 125.0218
33 -154.2543957792 0.281E-03 0.4073756839 0.0179431609 126.6678
34 -154.2544073510 0.273E-03 0.4074469949 0.0179457475 135.2357
35 -154.2543809154 0.264E-03 0.4073795259 0.0179376585 136.6818
39 -154.2542404739 0.251E-03 0.4065234385 0.0179127298 141.1577
42 -154.2542375436 0.224E-03 0.4065313970 0.0179110556 144.2185
43 -154.2543509225 0.247E-03 0.4071727380 0.0179313032 150.4990
47 -154.2543274026 0.233E-03 0.4068791840 0.0179319570 153.6440
50 -154.2542480178 0.226E-03 0.4065421247 0.0179136281 156.7981
55 -154.2542935921 0.212E-03 0.4069905786 0.0179150613 167.0348
62 -154.2543478182 0.201E-03 0.4072638607 0.0179260962 169.7870
69 -154.2543579646 0.192E-03 0.4073370761 0.0179276042 175.0341
74 -154.2543814899 0.190E-03 0.4073701810 0.0179351847 178.3908
76 -154.2543938792 0.189E-03 0.4075472914 0.0179341726 180.9998
80 -154.2544397382 0.184E-03 0.4078361714 0.0179414709 182.9458
82 -154.2544495626 0.181E-03 0.4079282710 0.0179426912 186.8598
86 -154.2544096858 0.173E-03 0.4076055139 0.0179380384 189.3857
87 -154.2544148508 0.171E-03 0.4075970060 0.0179403183 191.0728
91 -154.2543900035 0.169E-03 0.4075922656 0.0179305214 196.4257
95 -154.2544186978 0.163E-03 0.4079211194 0.0179301514 197.5181
96 -154.2544187243 0.161E-03 0.4078875588 0.0179311570 198.5210
97 -154.2544028408 0.160E-03 0.4078394566 0.0179267888 199.6440
105 -154.2543785742 0.154E-03 0.4077366338 0.0179215502 205.4051
107 -154.2543487557 0.154E-03 0.4076022125 0.0179151040 210.4221
114 -154.2543037127 0.149E-03 0.4074250663 0.0179040478 213.0455
115 -154.2543238490 0.150E-03 0.4074816161 0.0179096662 220.0264
125 -154.2543531692 0.141E-03 0.4076703652 0.0179138110 221.1469
126 -154.2543648356 0.141E-03 0.4076752050 0.0179181754 225.6665
136 -154.2543483660 0.136E-03 0.4076744768 0.0179119852 229.7010
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 9.399357 GB ] [ VIRT MEM : 13.430424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1260.547029 s ] [ CPU TIME: 87263.037448 s ] <<<<< ..
* Number of generators 761485
.. >>>>> [ RES MEM : 9.399357 GB ] [ VIRT MEM : 13.430424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1260.549012 s ] [ CPU TIME: 87263.180539 s ] <<<<< ..
* Number of selectors 761485
* Number of comb teeth 100
* pt2_n_tasks_max 77
* Number of tasks 856171
* Number of fragmented tasks 8598
* Number of threads for PT2 72
* Memory (Gb) 12.00344911199063
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1385136259 0.272E-02 0.4078650946 0.0179473261 92.4108
4 -154.1387291805 0.179E-02 0.4080303430 0.0180277765 108.2211
5 -154.1401538640 0.214E-02 0.4155070252 0.0182958727 113.0761
6 -154.1403621936 0.174E-02 0.4162673056 0.0183471837 115.7331
7 -154.1398870307 0.153E-02 0.4139258719 0.0182436877 136.1268
9 -154.1398688103 0.115E-02 0.4138209259 0.0182419461 139.4138
10 -154.1395103513 0.107E-02 0.4118150573 0.0181797613 145.0142
11 -154.1392678919 0.996E-03 0.4109732040 0.0181177002 146.6148
12 -154.1395432391 0.892E-03 0.4121106676 0.0181824280 148.0858
13 -154.1393260744 0.848E-03 0.4108467421 0.0181425765 158.3282
15 -154.1393492034 0.720E-03 0.4111563209 0.0181362610 180.3508
20 -154.1395101393 0.601E-03 0.4118973957 0.0181737493 191.2278
23 -154.1394384565 0.541E-03 0.4112843457 0.0181688053 196.3238
24 -154.1395467376 0.529E-03 0.4117971140 0.0181916669 203.6292
27 -154.1391969696 0.523E-03 0.4102164554 0.0181132051 209.7090
28 -154.1393340119 0.522E-03 0.4110002468 0.0181366195 232.2340
31 -154.1390656015 0.491E-03 0.4097500520 0.0180777017 237.2310
32 -154.1392446499 0.508E-03 0.4105805855 0.0181168732 241.4508
34 -154.1393754341 0.548E-03 0.4111040858 0.0181485232 245.0568
35 -154.1393394863 0.526E-03 0.4111068414 0.0181333946 256.0517
39 -154.1393922831 0.473E-03 0.4111765082 0.0181508006 257.7769
41 -154.1394162808 0.451E-03 0.4112328940 0.0181581142 268.2128
42 -154.1393957555 0.440E-03 0.4111659787 0.0181524377 269.4498
43 -154.1393108298 0.438E-03 0.4106747815 0.0181373789 286.5588
48 -154.1393076900 0.402E-03 0.4106712836 0.0181350383 297.6438
51 -154.1393413702 0.376E-03 0.4106887412 0.0181480400 301.6338
55 -154.1392601754 0.339E-03 0.4102177443 0.0181336642 304.9039
56 -154.1392474782 0.333E-03 0.4102197749 0.0181290001 315.2572
62 -154.1392959502 0.301E-03 0.4102796639 0.0181459817 316.7509
63 -154.1392887154 0.294E-03 0.4102077377 0.0181451522 325.0023
71 -154.1392388233 0.273E-03 0.4099271122 0.0181355258 330.3388
73 -154.1391909883 0.268E-03 0.4097402533 0.0181238445 333.2143
74 -154.1391861816 0.265E-03 0.4097055394 0.0181228919 342.0328
77 -154.1391727917 0.250E-03 0.4096678581 0.0181195977 347.4386
80 -154.1391230445 0.242E-03 0.4094008627 0.0181103073 359.6178
83 -154.1391783580 0.240E-03 0.4096855997 0.0181214481 363.3561
84 -154.1391966389 0.238E-03 0.4098176762 0.0181237383 364.4037
85 -154.1392098564 0.236E-03 0.4099067003 0.0181254428 366.4250
89 -154.1392223258 0.222E-03 0.4099936917 0.0181261522 379.0758
95 -154.1392572504 0.209E-03 0.4101814716 0.0181337812 407.7909
115 -154.1391275408 0.174E-03 0.4094975983 0.0181077689 443.8538
134 -154.1391168453 0.147E-03 0.4095268625 0.0181026640 449.9267
135 -154.1391213121 0.146E-03 0.4095429319 0.0181037412 452.8189
138 -154.1391444124 0.145E-03 0.4096485126 0.0181087116 472.1817
156 -154.1390351632 0.129E-03 0.4090191060 0.0180898883 483.5097
158 -154.1390079140 0.131E-03 0.4089213574 0.0180828039 489.5305
162 -154.1389827804 0.130E-03 0.4088277120 0.0180765124 503.8483
171 -154.1390041541 0.126E-03 0.4088943618 0.0180821660 514.2611
172 -154.1390192335 0.126E-03 0.4089669058 0.0180853785 524.6286
========== ================= =========== =============== =============== =================
n_d = 1544225
Using pt2-matching weight in selection
# PT2 weight 0.9746953 1.025962
# Total weight 0.9746953 2.016814
.. >>>>> [ RES MEM : 9.282028 GB ] [ VIRT MEM : 13.119240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1789.798422 s ] [ CPU TIME: 125024.900211 s ] <<<<< ..
* Number of generators 1066509
.. >>>>> [ RES MEM : 9.282028 GB ] [ VIRT MEM : 13.119240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1789.801088 s ] [ CPU TIME: 125025.090222 s ] <<<<< ..
* Number of selectors 1066509
* Number of comb teeth 100
* pt2_n_tasks_max 107
Using pt2-matching weight in selection
# PT2 weight 0.9535866 1.048672
# Total weight 0.9535866 2.061458
* Correlation ratio 0.8619580282520569
Summary at N_det = 1091932
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.17119407 -154.05524734
# Excit. (au) 0.00000000 0.11594673
# Excit. (eV) 0.00000000 3.15507237
# PT2 -0.08315430 0.00013554 -0.08378355 0.00012405
# rPT2 -0.08169105 0.00013316 -0.08229497 0.00012184
#
# E+PT2 -154.25434837 0.00013554 -154.13903089 0.00012405
# E+rPT2 -154.25288512 0.00013316 -154.13754231 0.00012184
# Excit. (au) 0.00000000 0.00019169 0.11531748 0.00018374
# Excit. (eV) 0.00000000 0.00521602 3.13794960 0.00499975
# ============ ============================= =============================
N_det = 1091932
N_states = 2
N_sop = 78525
* State 1
< S^2 > = 7.225527623163020E-012
E = -154.171194065102
Variance = 0.407674476760480
PT norm = 0.133835664940946
PT2 = -8.315430089299033E-002
rPT2 = -8.169105197815320E-002
E+PT2 = -154.254348365995 +/- 1.355419677814175E-004
E+rPT2 = -154.252885117080 +/- 1.331568640027654E-004
* State 2
< S^2 > = 7.367466046740418E-012
E = -154.055247338258
Variance = 0.409013207935101
PT norm = 0.134493089376463
PT2 = -8.378355100520257E-002
rPT2 = -8.229496744923981E-002
E+PT2 = -154.139030889263 +/- 1.240474488838194E-004
E+rPT2 = -154.137542305707 +/- 1.218434960750382E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.115946726844470 3.15507237342627
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.115317476732258 3.13794959903627
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.115342811373381 3.13863899000464
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.716107671840
Vee = 148.692460995651
Vecp = 0.000000000000000E+000
T = 154.013880831046
State 2
---------
Vnn = 98.8385717800406
Ven = -554.937138586435
Vee = 148.159086293662
Vecp = 0.000000000000000E+000
T = 153.884233174475
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0906 -154.26805218
-0.1045 -154.26788338
-0.1350 -154.26421186
-0.1866 -154.26297158
-0.2527 -154.26266651
-0.3348 -154.26242493
-0.5161 -154.26808572
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0909 -154.14936673 0.11868545 3.22959675
-0.1058 -154.14680728 0.12107611 3.29464999
-0.1345 -154.14666351 0.11754835 3.19865476
-0.1865 -154.14580648 0.11716510 3.18822611
-0.2529 -154.14656121 0.11610530 3.15938750
-0.3341 -154.14688357 0.11554136 3.14404182
-0.5254 -154.14638832 0.12169739 3.31155606
=========== =================== =================== ===================
* Number of unique beta determinants 256497
* Number of unique alpha determinants 256497
.. >>>>> [ RES MEM : 9.180702 GB ] [ VIRT MEM : 13.171719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1843.020154 s ] [ CPU TIME: 128750.514747 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2636172
* Number of threads for diagonalization 72
* Memory(Gb) 4.253956653177738
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1711940719 0.000000 0.255E-02 -154.0552473402 0.000000 0.186E-02
2 -154.1803340845 0.000001 0.402E-03 -154.0619765751 0.000000 0.192E-03
3 -154.1806539634 0.000000 0.587E-04 -154.0621632640 0.000000 0.350E-04
4 -154.1807580950 0.000000 0.137E-04 -154.0622068666 0.000000 0.310E-05
5 -154.1808018360 0.000000 0.474E-05 -154.0622145154 0.000000 0.501E-06
6 -154.1808136891 0.000000 0.145E-05 -154.0622156702 0.000000 0.958E-07
7 -154.1808167733 0.000000 0.358E-06 -154.0622159043 0.000000 0.179E-07
8 -154.1808175470 0.000000 0.959E-07 -154.0622159498 0.000000 0.422E-08
9 -154.1808177661 0.000000 0.176E-07 -154.0622159590 0.000000 0.884E-09
10 -154.1808178090 0.000000 0.241E-08 -154.0622159608 0.000000 0.175E-09
11 -154.1808178147 0.000000 0.386E-09 -154.0622159612 0.000000 0.347E-10
12 -154.1808178155 0.000000 0.663E-10 -154.0622159613 0.000000 0.690E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 11.366402 GB ] [ VIRT MEM : 15.591862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2463.768561 s ] [ CPU TIME: 171361.832615 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.655937 GB ] [ VIRT MEM : 12.645073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2464.082405 s ] [ CPU TIME: 171368.683780 s ] <<<<< ..
* Energy of state 1 -154.1808178155003
* S^2 of state 1 0.2926681969542254E-11
* Energy of state 2 -154.0622159613257
* S^2 of state 2 0.1019215486275314E-11
* Saved determinants 2636172
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9535866 1.048672
# Total weight 0.9535866 2.041785
.. >>>>> [ RES MEM : 8.008999 GB ] [ VIRT MEM : 12.001835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2503.928992 s ] [ CPU TIME: 171846.664344 s ] <<<<< ..
* Number of generators 2565085
.. >>>>> [ RES MEM : 8.008999 GB ] [ VIRT MEM : 12.001835 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2503.934913 s ] [ CPU TIME: 171847.090300 s ] <<<<< ..
* Number of selectors 2565085
* Number of comb teeth 100
* pt2_n_tasks_max 257
* PT2 Energy denominator -154.1808178155003
* PT2 Energy denominator -154.0622159613257
.. >>>>> [ RES MEM : 8.898296 GB ] [ VIRT MEM : 12.895409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2506.194796 s ] [ CPU TIME: 171956.298699 s ] <<<<< ..
* Number of generators 815792
.. >>>>> [ RES MEM : 8.898296 GB ] [ VIRT MEM : 12.895409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2506.196902 s ] [ CPU TIME: 171956.450669 s ] <<<<< ..
* Number of selectors 815792
* Number of comb teeth 100
* pt2_n_tasks_max 82
* Number of tasks 887284
* Number of fragmented tasks 5615
* Number of threads for PT2 72
* Memory (Gb) 27.94525347590447
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2543749253 0.215E-02 0.3715508870 0.0153295750 121.8935
4 -154.2539995115 0.152E-02 0.3700393190 0.0152451352 138.4675
6 -154.2548060316 0.109E-02 0.3734978405 0.0154320130 141.9151
7 -154.2550034144 0.936E-03 0.3744429279 0.0154729154 160.3559
8 -154.2553125898 0.867E-03 0.3762783126 0.0155215003 171.1828
9 -154.2552793791 0.790E-03 0.3761982188 0.0155089125 179.7484
12 -154.2550181729 0.720E-03 0.3747329479 0.0154626344 189.7162
13 -154.2552302526 0.684E-03 0.3757298617 0.0155093544 196.9084
15 -154.2551348026 0.619E-03 0.3747243283 0.0155115553 203.4099
18 -154.2550233691 0.544E-03 0.3738978493 0.0155009204 213.9990
19 -154.2552021643 0.533E-03 0.3748309675 0.0155347570 225.0604
20 -154.2551618367 0.507E-03 0.3748796406 0.0155173519 241.8950
25 -154.2549215549 0.445E-03 0.3731823149 0.0154869911 254.0079
28 -154.2550498065 0.401E-03 0.3738751821 0.0155126495 257.5318
29 -154.2551186803 0.389E-03 0.3741965269 0.0155268551 272.6229
30 -154.2552404058 0.395E-03 0.3747007317 0.0155562998 275.0369
32 -154.2553157040 0.369E-03 0.3752170986 0.0155646404 276.3422
33 -154.2554298875 0.375E-03 0.3757965370 0.0155879563 285.0860
35 -154.2553657021 0.362E-03 0.3755533812 0.0155740069 293.6711
36 -154.2554162780 0.358E-03 0.3759510066 0.0155800910 297.9997
39 -154.2553840245 0.336E-03 0.3759539009 0.0155666452 301.4163
41 -154.2552796158 0.327E-03 0.3755075680 0.0155417134 308.5823
43 -154.2552246729 0.321E-03 0.3752433201 0.0155285536 322.9307
45 -154.2551028906 0.315E-03 0.3745841990 0.0155044920 352.1890
62 -154.2553720526 0.271E-03 0.3760867511 0.0155534972 360.4485
63 -154.2553791362 0.267E-03 0.3761167167 0.0155548535 362.8820
65 -154.2554041896 0.259E-03 0.3762032757 0.0155605641 377.5881
79 -154.2554945923 0.251E-03 0.3767970902 0.0155746862 391.1212
82 -154.2554546321 0.242E-03 0.3766025111 0.0155664459 422.4030
100 -154.2556143707 0.226E-03 0.3775514601 0.0155956359 425.3310
105 -154.2556600766 0.221E-03 0.3777485538 0.0156064720 450.8209
122 -154.2556133053 0.194E-03 0.3772695999 0.0156051716 454.4234
123 -154.2556440181 0.195E-03 0.3773895023 0.0156129431 462.6019
126 -154.2556069815 0.192E-03 0.3772274590 0.0156045144 464.6000
128 -154.2556013617 0.189E-03 0.3772120404 0.0156027552 466.9232
138 -154.2555749758 0.180E-03 0.3771498039 0.0155948949 475.9819
139 -154.2556043094 0.181E-03 0.3772814262 0.0156016818 485.9319
147 -154.2556730401 0.179E-03 0.3776787344 0.0156139452 496.9257
149 -154.2556515379 0.177E-03 0.3775960290 0.0156086960 501.6284
154 -154.2556835604 0.171E-03 0.3778409882 0.0156123161 503.8273
155 -154.2556950879 0.170E-03 0.3778998308 0.0156147640 514.5219
157 -154.2557096922 0.169E-03 0.3779843408 0.0156172359 522.1969
165 -154.2556881438 0.163E-03 0.3779046437 0.0156113849 524.7690
172 -154.2556749081 0.154E-03 0.3778339057 0.0156080999 533.3699
177 -154.2556586493 0.151E-03 0.3777364341 0.0156052394 545.7091
191 -154.2556548772 0.143E-03 0.3777340375 0.0156040167 548.8110
192 -154.2556608169 0.142E-03 0.3777626837 0.0156051824 552.0219
193 -154.2556593518 0.141E-03 0.3777467878 0.0156052767 553.4802
198 -154.2556291612 0.138E-03 0.3775239182 0.0156019230 572.5442
221 -154.2555494627 0.127E-03 0.3770484482 0.0155880389 599.1552
251 -154.2554482038 0.114E-03 0.3765031426 0.0155683026 629.1780
260 -154.2554604855 0.113E-03 0.3765570269 0.0155707628 630.2754
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 10.007511 GB ] [ VIRT MEM : 13.834293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3142.120623 s ] [ CPU TIME: 217209.133677 s ] <<<<< ..
* Number of generators 1753904
.. >>>>> [ RES MEM : 10.007511 GB ] [ VIRT MEM : 13.834293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3142.124859 s ] [ CPU TIME: 217209.434097 s ] <<<<< ..
* Number of selectors 1753904
* Number of comb teeth 100
* pt2_n_tasks_max 176
* Number of tasks 1944881
* Number of fragmented tasks 9028
* Number of threads for PT2 72
* Memory (Gb) 27.99523899734020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1389931546 0.107E-02 0.3797803331 0.0163178995 232.8074
4 -154.1396971576 0.105E-02 0.3839416424 0.0164498845 285.9617
6 -154.1395673326 0.104E-02 0.3837113197 0.0163987498 298.2057
7 -154.1392284860 0.907E-03 0.3821030847 0.0163369013 356.9222
14 -154.1398190125 0.608E-03 0.3865476247 0.0163963146 381.2409
15 -154.1398221193 0.565E-03 0.3866758335 0.0163912848 415.7997
18 -154.1399022126 0.463E-03 0.3872420851 0.0164018660 428.4937
19 -154.1398066847 0.454E-03 0.3867962472 0.0163787426 464.6991
20 -154.1396603536 0.455E-03 0.3859896671 0.0163503260 502.1859
29 -154.1395950049 0.379E-03 0.3859234176 0.0163260143 553.7066
32 -154.1395718047 0.370E-03 0.3856448681 0.0163257590 588.4514
39 -154.1396016497 0.327E-03 0.3855149071 0.0163422276 609.5049
43 -154.1396648103 0.326E-03 0.3857448641 0.0163573246 653.7933
47 -154.1396346976 0.311E-03 0.3855360281 0.0163513285 668.4817
48 -154.1396385657 0.305E-03 0.3856143735 0.0163495597 687.7148
53 -154.1395696157 0.283E-03 0.3852732981 0.0163347532 700.3947
58 -154.1394939468 0.251E-03 0.3848294115 0.0163217125 714.6197
61 -154.1395160042 0.235E-03 0.3850810947 0.0163210118 733.7687
73 -154.1395546145 0.222E-03 0.3852527008 0.0163298808 772.3906
74 -154.1395370083 0.220E-03 0.3851330042 0.0163271426 795.1926
91 -154.1394924972 0.200E-03 0.3847831240 0.0163214967 801.6225
95 -154.1394571141 0.189E-03 0.3845713282 0.0163160543 816.8487
98 -154.1395009988 0.187E-03 0.3848030073 0.0163240898 825.1537
105 -154.1394655990 0.184E-03 0.3846353243 0.0163172343 833.2497
109 -154.1394617064 0.183E-03 0.3846662062 0.0163144663 854.5567
114 -154.1394227977 0.180E-03 0.3845007500 0.0163059311 876.9916
115 -154.1394223370 0.178E-03 0.3845014917 0.0163057337 905.4213
121 -154.1394343730 0.172E-03 0.3845849085 0.0163071490 911.3587
129 -154.1394634486 0.169E-03 0.3847690935 0.0163114867 913.2299
131 -154.1394428054 0.169E-03 0.3846641688 0.0163075747 914.8787
135 -154.1394244063 0.165E-03 0.3845644990 0.0163041371 936.8648
137 -154.1394332833 0.163E-03 0.3846451721 0.0163046659 937.8687
141 -154.1394427505 0.162E-03 0.3846574306 0.0163071993 953.8450
143 -154.1394340602 0.160E-03 0.3846330448 0.0163047677 956.9088
145 -154.1393930145 0.161E-03 0.3843982494 0.0162973748 965.8489
150 -154.1393780654 0.160E-03 0.3841885831 0.0162988311 969.2397
152 -154.1393917873 0.158E-03 0.3842827035 0.0163007913 980.8698
154 -154.1393810113 0.155E-03 0.3842011498 0.0162991307 986.7967
157 -154.1394065078 0.153E-03 0.3843590949 0.0163032173 997.0836
158 -154.1394137338 0.152E-03 0.3844296394 0.0163034842 1003.8957
165 -154.1394112681 0.144E-03 0.3844259832 0.0163025473 1028.8222
168 -154.1394239616 0.143E-03 0.3844638476 0.0163060225 1035.9476
172 -154.1394178758 0.140E-03 0.3844505303 0.0163040038 1059.6924
========== ================= =========== =============== =============== =================
n_d = 3728110
Using pt2-matching weight in selection
# PT2 weight 0.9535866 1.048672
# Total weight 0.9535866 2.041785
.. >>>>> [ RES MEM : 10.194847 GB ] [ VIRT MEM : 13.595222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4217.225745 s ] [ CPU TIME: 293480.700129 s ] <<<<< ..
* Number of generators 2565085
.. >>>>> [ RES MEM : 10.194847 GB ] [ VIRT MEM : 13.595222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4217.231640 s ] [ CPU TIME: 293481.123967 s ] <<<<< ..
* Number of selectors 2565085
* Number of comb teeth 100
* pt2_n_tasks_max 257
Using pt2-matching weight in selection
# PT2 weight 0.9151679 1.092696
# Total weight 0.9151679 2.127500
* Correlation ratio 0.8760985330566220
Summary at N_det = 2636172
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.18081782 -154.06221596
# Excit. (au) 0.00000000 0.11860185
# Excit. (eV) 0.00000000 3.22732210
# PT2 -0.07464497 0.00011139 -0.07719829 0.00013013
# rPT2 -0.07350050 0.00010968 -0.07596035 0.00012804
#
# E+PT2 -154.25546279 0.00011139 -154.13941425 0.00013013
# E+rPT2 -154.25431832 0.00010968 -154.13817631 0.00012804
# Excit. (au) 0.00000000 0.00015753 0.11604853 0.00017129
# Excit. (eV) 0.00000000 0.00428658 3.15784267 0.00466110
# ============ ============================= =============================
N_det = 2636172
N_states = 2
N_sop = 142697
* State 1
< S^2 > = 2.926681969542254E-012
E = -154.180817815500
Variance = 0.376582469153704
PT norm = 0.124783473855659
PT2 = -7.464497080490001E-002
rPT2 = -7.350050073003481E-002
E+PT2 = -154.255462786305 +/- 1.113897809378863E-004
E+rPT2 = -154.254318316230 +/- 1.096819328463866E-004
* State 2
< S^2 > = 1.019215486275314E-012
E = -154.062215961326
Variance = 0.384582887713052
PT norm = 0.127660666046177
PT2 = -7.719829161119002E-002
rPT2 = -7.596034717324175E-002
E+PT2 = -154.139414252937 +/- 1.301282548744379E-004
E+rPT2 = -154.138176308499 +/- 1.280415305962237E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.118601854174642 3.22732209634076
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.116048533368352 3.15784267112830
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.116142007731440 3.16038623909808
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.720696968189
Vee = 148.669415214637
Vecp = 0.000000000000000E+000
T = 154.031892158010
State 2
---------
Vnn = 98.8385717800406
Ven = -554.941170139160
Vee = 148.144317552974
Vecp = 0.000000000000000E+000
T = 153.896064844820
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0817 -154.26717958
-0.0906 -154.26760913
-0.1045 -154.26771638
-0.1350 -154.26493837
-0.1866 -154.26356798
-0.2527 -154.26311769
-0.3348 -154.26280418
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0823 -154.14577883 0.12140075 3.30348407
-0.0909 -154.14783351 0.11977562 3.25926193
-0.1058 -154.14684042 0.12087596 3.28920368
-0.1345 -154.14670690 0.11823147 3.21724344
-0.1865 -154.14595618 0.11761179 3.20038117
-0.2529 -154.14656268 0.11655501 3.17162469
-0.3341 -154.14684307 0.11596110 3.15546356
=========== =================== =================== ===================
* Number of unique beta determinants 552251
* Number of unique alpha determinants 552251
.. >>>>> [ RES MEM : 10.362473 GB ] [ VIRT MEM : 14.725670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4429.278077 s ] [ CPU TIME: 308162.124789 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 6364302
* Number of threads for diagonalization 72
* Memory(Gb) 10.07191835343838
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1808178166 0.000000 0.209E-02 -154.0622159614 0.000000 0.135E-02
2 -154.1883151192 0.000001 0.326E-03 -154.0673808127 0.000000 0.123E-03
3 -154.1886053650 0.000000 0.436E-04 -154.0675011474 0.000000 0.201E-04
4 -154.1886863956 0.000000 0.892E-05 -154.0675256170 0.000000 0.127E-05
5 -154.1887136588 0.000000 0.267E-05 -154.0675288921 0.000000 0.254E-06
6 -154.1887224892 0.000000 0.970E-06 -154.0675294940 0.000000 0.647E-07
7 -154.1887248130 0.000000 0.192E-06 -154.0675296547 0.000000 0.187E-07
8 -154.1887252890 0.000000 0.627E-07 -154.0675297006 0.000000 0.417E-08
9 -154.1887254306 0.000000 0.137E-07 -154.0675297114 0.000000 0.862E-09
10 -154.1887254652 0.000000 0.224E-08 -154.0675297137 0.000000 0.177E-09
11 -154.1887254707 0.000000 0.323E-09 -154.0675297142 0.000000 0.356E-10
12 -154.1887254716 0.000000 0.537E-10 -154.0675297143 0.000000 0.726E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.347061 GB ] [ VIRT MEM : 22.264236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6975.922037 s ] [ CPU TIME: 481003.793756 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.613781 GB ] [ VIRT MEM : 14.960999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6976.653944 s ] [ CPU TIME: 481010.907635 s ] <<<<< ..
* Energy of state 1 -154.1887254715918
* S^2 of state 1 0.5038687049470799E-10
* Energy of state 2 -154.0675297143209
* S^2 of state 2 0.1004920525342218E-12
* Saved determinants 6364302
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9151679 1.092696
# Total weight 0.9151679 2.106950
.. >>>>> [ RES MEM : 10.656151 GB ] [ VIRT MEM : 15.018604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7075.415078 s ] [ CPU TIME: 482130.170176 s ] <<<<< ..
* Number of generators 6146354
.. >>>>> [ RES MEM : 10.656151 GB ] [ VIRT MEM : 15.018604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7075.429199 s ] [ CPU TIME: 482131.170917 s ] <<<<< ..
* Number of selectors 6146354
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1887254715918
* PT2 Energy denominator -154.0675297143209
.. >>>>> [ RES MEM : 12.797058 GB ] [ VIRT MEM : 17.168526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7081.747317 s ] [ CPU TIME: 482402.452018 s ] <<<<< ..
* Number of generators 1844226
.. >>>>> [ RES MEM : 12.797058 GB ] [ VIRT MEM : 17.168526 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7081.751501 s ] [ CPU TIME: 482402.456170 s ] <<<<< ..
* Number of selectors 1844226
* Number of comb teeth 100
* pt2_n_tasks_max 185
* Number of tasks 1981146
* Number of fragmented tasks 6078
* Number of threads for PT2 72
* Memory (Gb) 28.78569434963167
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2566694844 0.215E-02 0.3525946759 0.0137088593 268.5632
4 -154.2560664919 0.165E-02 0.3490831528 0.0136014144 285.7279
5 -154.2567151338 0.132E-02 0.3519545303 0.0137455383 331.7602
6 -154.2558404031 0.138E-02 0.3470444513 0.0135884547 363.5785
7 -154.2563561947 0.123E-02 0.3497056395 0.0136895988 394.5102
8 -154.2558813560 0.117E-02 0.3473741973 0.0135944884 411.2682
9 -154.2556528862 0.102E-02 0.3457164841 0.0135653034 451.2551
12 -154.2562626038 0.847E-03 0.3485861279 0.0136929092 507.3054
14 -154.2561984820 0.765E-03 0.3490494661 0.0136529517 519.0866
18 -154.2561443637 0.580E-03 0.3489395814 0.0136346523 545.6012
19 -154.2561779137 0.540E-03 0.3489109243 0.0136513208 577.3465
23 -154.2561047369 0.447E-03 0.3483858597 0.0136409463 589.0172
25 -154.2562002357 0.424E-03 0.3491989185 0.0136483319 615.2495
27 -154.2562221636 0.395E-03 0.3493271443 0.0136523161 636.9223
28 -154.2562570834 0.382E-03 0.3497328934 0.0136504306 654.4651
29 -154.2561840377 0.377E-03 0.3493501527 0.0136366189 686.4952
32 -154.2563586543 0.401E-03 0.3501736905 0.0136728908 718.0852
34 -154.2565477324 0.404E-03 0.3512558993 0.0137075589 740.0381
42 -154.2563967521 0.356E-03 0.3505676664 0.0136750987 760.8196
47 -154.2563310000 0.340E-03 0.3500239313 0.0136701945 776.5130
49 -154.2564039251 0.332E-03 0.3505032611 0.0136812105 831.1692
61 -154.2564213365 0.297E-03 0.3507300674 0.0136786035 838.3080
69 -154.2564838843 0.271E-03 0.3510732954 0.0136905546 872.6133
78 -154.2563894246 0.256E-03 0.3508211617 0.0136628013 890.3612
81 -154.2564160767 0.249E-03 0.3509061723 0.0136695130 893.3426
87 -154.2564239021 0.241E-03 0.3507758524 0.0136771228 908.1292
89 -154.2563731685 0.240E-03 0.3504688819 0.0136685536 961.9647
103 -154.2564165029 0.213E-03 0.3507977566 0.0136726139 963.6562
105 -154.2564370457 0.209E-03 0.3509351655 0.0136753486 980.2509
114 -154.2563802928 0.191E-03 0.3507220244 0.0136611096 985.4594
115 -154.2563697776 0.189E-03 0.3506715989 0.0136587013 996.9812
116 -154.2563607094 0.188E-03 0.3506127195 0.0136572639 1009.7761
123 -154.2563765231 0.180E-03 0.3508070868 0.0136564807 1014.3699
125 -154.2563884336 0.178E-03 0.3508532197 0.0136589772 1017.0881
126 -154.2563853063 0.177E-03 0.3508711484 0.0136573091 1031.3087
128 -154.2564024730 0.174E-03 0.3509479571 0.0136610229 1049.7352
129 -154.2564378937 0.173E-03 0.3510731463 0.0136699209 1055.8993
136 -154.2564107695 0.168E-03 0.3510130792 0.0136623008 1059.6592
138 -154.2564350221 0.166E-03 0.3511192695 0.0136678603 1063.0067
141 -154.2564477467 0.164E-03 0.3511718231 0.0136706685 1070.9093
144 -154.2564042733 0.163E-03 0.3510054346 0.0136597283 1083.6845
147 -154.2563787418 0.162E-03 0.3508778156 0.0136545644 1087.9678
149 -154.2563856072 0.163E-03 0.3509098726 0.0136559135 1096.5690
152 -154.2564338704 0.160E-03 0.3510955503 0.0136673577 1098.6972
157 -154.2564375249 0.161E-03 0.3510423140 0.0136705162 1108.7511
158 -154.2564297308 0.160E-03 0.3510097704 0.0136686507 1117.6412
159 -154.2564517846 0.161E-03 0.3511286416 0.0136729576 1127.7837
162 -154.2564179251 0.159E-03 0.3509595952 0.0136663743 1137.5256
163 -154.2564213112 0.158E-03 0.3509770458 0.0136671284 1139.6719
172 -154.2563582787 0.152E-03 0.3506055726 0.0136564012 1163.0411
174 -154.2563490801 0.148E-03 0.3505091757 0.0136563675 1180.4312
182 -154.2563539023 0.143E-03 0.3505655096 0.0136563609 1194.4291
186 -154.2564007331 0.143E-03 0.3508333669 0.0136650712 1201.2992
189 -154.2563921648 0.141E-03 0.3507396781 0.0136651922 1206.8850
193 -154.2563325668 0.141E-03 0.3504303377 0.0136534797 1208.6172
198 -154.2563157525 0.141E-03 0.3502960329 0.0136513721 1211.2851
201 -154.2563178918 0.143E-03 0.3502835985 0.0136525099 1228.4853
216 -154.2563356412 0.135E-03 0.3503827366 0.0136557777 1241.7282
217 -154.2563425370 0.134E-03 0.3504052145 0.0136575884 1249.0294
218 -154.2563375538 0.134E-03 0.3503823871 0.0136564882 1257.2353
221 -154.2563352906 0.132E-03 0.3503664373 0.0136558841 1276.8226
232 -154.2563276111 0.128E-03 0.3503545594 0.0136537029 1290.2862
235 -154.2563389140 0.127E-03 0.3504068462 0.0136561463 1291.4088
242 -154.2563129182 0.124E-03 0.3502914334 0.0136502999 1305.7318
257 -154.2563251418 0.121E-03 0.3503553883 0.0136529974 1324.4172
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 12.962833 GB ] [ VIRT MEM : 17.239819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8418.691315 s ] [ CPU TIME: 577433.660144 s ] <<<<< ..
* Number of generators 4320915
.. >>>>> [ RES MEM : 12.962833 GB ] [ VIRT MEM : 17.239819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8418.700511 s ] [ CPU TIME: 577433.669262 s ] <<<<< ..
* Number of selectors 4320915
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4674889
* Number of fragmented tasks 9283
* Number of threads for PT2 72
* Memory (Gb) 28.91577162612230
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1405361069 0.309E-02 0.3679046869 0.0151958631 479.2484
4 -154.1403033348 0.211E-02 0.3664077491 0.0151628297 572.0689
5 -154.1401397163 0.163E-02 0.3654889997 0.0151319140 607.0254
6 -154.1395370912 0.147E-02 0.3622139244 0.0150224732 722.1365
7 -154.1394375625 0.126E-02 0.3611615843 0.0150207384 727.9315
8 -154.1397183488 0.111E-02 0.3631471673 0.0150606471 826.2075
9 -154.1396448368 0.970E-03 0.3627413624 0.0150461463 838.3856
11 -154.1393987134 0.830E-03 0.3615433862 0.0149961389 877.4116
12 -154.1394239143 0.756E-03 0.3621071283 0.0149854845 908.3590
13 -154.1393372242 0.700E-03 0.3618365065 0.0149657242 962.3864
15 -154.1393484418 0.656E-03 0.3621304019 0.0149613038 1052.5754
18 -154.1392941878 0.558E-03 0.3619695903 0.0149500415 1062.5124
19 -154.1395896331 0.607E-03 0.3636683743 0.0150006431 1072.3754
20 -154.1396151185 0.576E-03 0.3638404525 0.0150052425 1143.4452
23 -154.1396922699 0.504E-03 0.3643113335 0.0150225133 1151.2601
24 -154.1395997947 0.494E-03 0.3639636948 0.0150013342 1166.2774
25 -154.1394757331 0.490E-03 0.3631229426 0.0149849122 1193.5881
26 -154.1394159507 0.474E-03 0.3629247257 0.0149701947 1205.5594
27 -154.1395718301 0.482E-03 0.3634068948 0.0150140419 1290.0234
28 -154.1396213762 0.467E-03 0.3637483527 0.0150213784 1305.4575
29 -154.1395528093 0.456E-03 0.3632097268 0.0150142964 1365.5314
32 -154.1394176134 0.421E-03 0.3625906194 0.0149826024 1436.3464
34 -154.1392978116 0.410E-03 0.3619483756 0.0149604550 1497.3035
40 -154.1392660450 0.365E-03 0.3619537688 0.0149478155 1526.8156
41 -154.1393606177 0.358E-03 0.3627030522 0.0149569664 1554.0484
42 -154.1393650080 0.350E-03 0.3626681757 0.0149604346 1625.4857
46 -154.1392821346 0.330E-03 0.3623787537 0.0149381098 1671.4400
48 -154.1393793398 0.314E-03 0.3628514479 0.0149580551 1686.6020
50 -154.1394486081 0.318E-03 0.3631131714 0.0149751162 1708.1238
54 -154.1395975536 0.309E-03 0.3637573843 0.0150085368 1715.3858
55 -154.1396076902 0.300E-03 0.3638077393 0.0150112961 1725.0324
56 -154.1396177116 0.295E-03 0.3638616077 0.0150129287 1746.7894
58 -154.1395756663 0.287E-03 0.3636632967 0.0150042190 1754.2475
60 -154.1396439837 0.282E-03 0.3640955271 0.0150160372 1771.6224
61 -154.1396015292 0.271E-03 0.3638605195 0.0150075895 1814.2084
63 -154.1396152879 0.262E-03 0.3639377210 0.0150098501 1861.5952
74 -154.1396577862 0.224E-03 0.3641520269 0.0150197788 1935.5644
75 -154.1397352492 0.231E-03 0.3645483470 0.0150353236 1981.2195
76 -154.1397528020 0.229E-03 0.3646684986 0.0150376532 2000.2717
89 -154.1396727836 0.208E-03 0.3642788434 0.0150189568 2003.8864
96 -154.1396776473 0.208E-03 0.3643883871 0.0150167580 2030.5714
97 -154.1396520655 0.207E-03 0.3642232495 0.0150128046 2039.0854
101 -154.1398013469 0.213E-03 0.3649421813 0.0150441311 2058.4714
103 -154.1397952562 0.210E-03 0.3649341559 0.0150422338 2059.5904
104 -154.1398044694 0.208E-03 0.3649831119 0.0150437850 2072.5098
105 -154.1397882342 0.206E-03 0.3648949364 0.0150405890 2102.5891
110 -154.1397687656 0.204E-03 0.3648034187 0.0150366873 2129.6766
111 -154.1397646233 0.203E-03 0.3647436706 0.0150372939 2134.6994
120 -154.1398243723 0.195E-03 0.3649579563 0.0150533163 2152.2930
122 -154.1398034463 0.189E-03 0.3648141073 0.0150507575 2157.8437
124 -154.1398014387 0.186E-03 0.3648335990 0.0150492279 2178.4404
126 -154.1397978669 0.183E-03 0.3648028576 0.0150487533 2183.7704
127 -154.1398014427 0.182E-03 0.3648675632 0.0150479949 2210.8794
128 -154.1397904703 0.181E-03 0.3648354128 0.0150449611 2222.6607
131 -154.1398200281 0.175E-03 0.3649576718 0.0150521889 2245.8243
136 -154.1398881451 0.173E-03 0.3652818061 0.0150665976 2287.0705
139 -154.1399110150 0.170E-03 0.3653952597 0.0150708958 2290.7361
142 -154.1399594160 0.171E-03 0.3656336186 0.0150813396 2300.1094
143 -154.1399394062 0.169E-03 0.3655439833 0.0150770073 2305.2133
146 -154.1399397160 0.169E-03 0.3655781340 0.0150758863 2319.9874
150 -154.1399741269 0.167E-03 0.3657381029 0.0150831233 2333.0945
152 -154.1399798985 0.167E-03 0.3657442768 0.0150846560 2356.7713
153 -154.1399595839 0.167E-03 0.3656481242 0.0150804511 2364.5965
155 -154.1399450714 0.166E-03 0.3655491676 0.0150783711 2387.5668
158 -154.1399598936 0.162E-03 0.3656346414 0.0150807701 2396.4886
160 -154.1399979470 0.162E-03 0.3658375398 0.0150880805 2420.4801
162 -154.1400488902 0.164E-03 0.3660790316 0.0150991738 2422.0385
163 -154.1400591776 0.163E-03 0.3661209564 0.0151014674 2480.3935
173 -154.1400492112 0.162E-03 0.3660970715 0.0150981791 2489.9994
175 -154.1400297322 0.159E-03 0.3660161224 0.0150936257 2507.9899
182 -154.1399950085 0.149E-03 0.3659141007 0.0150829260 2511.1556
185 -154.1399914665 0.147E-03 0.3658814004 0.0150828039 2541.6965
190 -154.1399803429 0.144E-03 0.3657901928 0.0150820746 2561.7004
191 -154.1399951835 0.145E-03 0.3658466591 0.0150859556 2577.7120
193 -154.1400160022 0.145E-03 0.3659921790 0.0150887198 2593.1688
194 -154.1400198624 0.144E-03 0.3659991528 0.0150898063 2600.5155
198 -154.1399986170 0.142E-03 0.3659329623 0.0150841268 2604.1330
207 -154.1400363690 0.139E-03 0.3661440656 0.0150908817 2618.7573
213 -154.1400261969 0.137E-03 0.3660945090 0.0150888581 2636.1885
214 -154.1400192023 0.136E-03 0.3660673961 0.0150871506 2641.2933
========== ================= =========== =============== =============== =================
n_d = 9000482
Using pt2-matching weight in selection
# PT2 weight 0.9151679 1.092696
# Total weight 0.9151679 2.106950
.. >>>>> [ RES MEM : 13.894230 GB ] [ VIRT MEM : 17.196484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11082.800204 s ] [ CPU TIME: 766570.910552 s ] <<<<< ..
* Number of generators 6146354
.. >>>>> [ RES MEM : 13.894230 GB ] [ VIRT MEM : 17.196484 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11082.813217 s ] [ CPU TIME: 766570.923477 s ] <<<<< ..
* Number of selectors 6146354
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8044696 1.243055
# Total weight 0.8044696 2.396875
* Correlation ratio 0.8877985460251752
Summary at N_det = 6364302
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.18872547 -154.06752971
# Excit. (au) 0.00000000 0.12119576
# Excit. (eV) 0.00000000 3.29790582
# PT2 -0.06759244 0.00011879 -0.07248949 0.00013627
# rPT2 -0.06668206 0.00011719 -0.07141208 0.00013425
#
# E+PT2 -154.25631791 0.00011879 -154.14001920 0.00013627
# E+rPT2 -154.25540753 0.00011719 -154.13894180 0.00013425
# Excit. (au) 0.00000000 0.00016800 0.11629871 0.00018078
# Excit. (eV) 0.00000000 0.00457143 3.16465022 0.00491932
# ============ ============================= =============================
N_det = 6364302
N_states = 2
N_sop = 253609
* State 1
< S^2 > = 5.038687049470799E-011
E = -154.188725471592
Variance = 0.350287149503673
PT norm = 0.116843800110630
PT2 = -6.759243678822932E-002
rPT2 = -6.668206169966122E-002
E+PT2 = -154.256317908380 +/- 1.187918330443611E-004
E+rPT2 = -154.255407533291 +/- 1.171918740745765E-004
* State 2
< S^2 > = 1.004920525342218E-013
E = -154.067529714321
Variance = 0.366067396056774
PT norm = 0.122829762632097
PT2 = -7.248948795861707E-002
rPT2 = -7.141208310696118E-002
E+PT2 = -154.140019202280 +/- 1.362733852526958E-004
E+rPT2 = -154.138941797428 +/- 1.342479659738806E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.121195757270868 3.29790582234129
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.116298706100481 3.16465022057109
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.116465735863557 3.16919533370505
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.734318451334
Vee = 148.655726096674
Vecp = 0.000000000000000E+000
T = 154.051295103028
State 2
---------
Vnn = 98.8385717800406
Ven = -554.945099462777
Vee = 148.133104720650
Vecp = 0.000000000000000E+000
T = 153.905893247766
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0735 -154.26605971
-0.0817 -154.26665002
-0.0906 -154.26712869
-0.1045 -154.26740180
-0.1350 -154.26532175
-0.1866 -154.26398268
-0.2527 -154.26346177
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0760 -154.15096070 0.11509901 3.13200480
-0.0823 -154.14792709 0.11872293 3.23061661
-0.0909 -154.14828983 0.11883885 3.23377117
-0.1058 -154.14729362 0.12010818 3.26831132
-0.1345 -154.14695791 0.11836383 3.22084520
-0.1865 -154.14618672 0.11779597 3.20539279
-0.2529 -154.14665761 0.11680416 3.17840426
=========== =================== =================== ===================
* Number of unique beta determinants 1107050
* Number of unique alpha determinants 1107050
.. >>>>> [ RES MEM : 15.572372 GB ] [ VIRT MEM : 20.781055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12132.060889 s ] [ CPU TIME: 839605.159544 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 15364798
* Number of threads for diagonalization 72
* Memory(Gb) 23.64736862108111
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1887254722 0.000000 0.132E-02 -154.0675297144 0.000000 0.143E-02
2 -154.1940377692 0.000000 0.134E-03 -154.0733030439 0.000000 0.159E-03
3 -154.1941674002 0.000000 0.166E-04 -154.0734356931 0.000000 0.185E-04
4 -154.1941945231 0.000000 0.160E-05 -154.0734604895 0.000000 0.937E-06
5 -154.1941994064 0.000000 0.462E-06 -154.0734629580 0.000000 0.211E-06
6 -154.1942009022 0.000000 0.173E-06 -154.0734633727 0.000000 0.332E-07
7 -154.1942013204 0.000000 0.399E-07 -154.0734634569 0.000000 0.876E-08
8 -154.1942014099 0.000000 0.115E-07 -154.0734634760 0.000000 0.246E-08
9 -154.1942014364 0.000000 0.265E-08 -154.0734634816 0.000000 0.789E-09
10 -154.1942014436 0.000000 0.492E-09 -154.0734634833 0.000000 0.193E-09
11 -154.1942014449 0.000000 0.842E-10 -154.0734634838 0.000000 0.484E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 31.066219 GB ] [ VIRT MEM : 38.339153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23701.472253 s ] [ CPU TIME: 1641333.848756 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.238113 GB ] [ VIRT MEM : 19.447006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23703.184239 s ] [ CPU TIME: 1641340.997241 s ] <<<<< ..
* Energy of state 1 -154.1942014449368
* S^2 of state 1 0.1191439852830048E-09
* Energy of state 2 -154.0734634837838
* S^2 of state 2 0.1470134030303261E-11
* Saved determinants 15364798
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8044696 1.243055
# Total weight 0.8044696 2.390435
.. >>>>> [ RES MEM : 14.135124 GB ] [ VIRT MEM : 17.342525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23934.904942 s ] [ CPU TIME: 1643796.998811 s ] <<<<< ..
* Number of generators 14820213
.. >>>>> [ RES MEM : 14.135124 GB ] [ VIRT MEM : 17.342525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23934.938395 s ] [ CPU TIME: 1643799.401838 s ] <<<<< ..
* Number of selectors 14820213
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1942014449368
* PT2 Energy denominator -154.0734634837838
.. >>>>> [ RES MEM : 19.284145 GB ] [ VIRT MEM : 22.512463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23948.780361 s ] [ CPU TIME: 1644297.102438 s ] <<<<< ..
* Number of generators 3880902
.. >>>>> [ RES MEM : 19.284145 GB ] [ VIRT MEM : 22.512463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23948.788918 s ] [ CPU TIME: 1644297.110933 s ] <<<<< ..
* Number of selectors 3880902
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4129794
* Number of fragmented tasks 6284
* Number of threads for PT2 72
* Memory (Gb) 30.79073238946497
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2562261677 0.748E-03 0.3283336234 0.0122687430 688.3511
4 -154.2559830284 0.445E-03 0.3268010557 0.0122366177 731.8637
5 -154.2554773702 0.705E-03 0.3236607916 0.0121446402 863.2652
6 -154.2565801835 0.131E-02 0.3288243007 0.0123810252 975.3676
7 -154.2564414588 0.114E-02 0.3279136950 0.0123580989 1011.8733
8 -154.2566196092 0.985E-03 0.3287210484 0.0123958335 1092.5917
9 -154.2567999093 0.840E-03 0.3301539020 0.0124106468 1209.5421
11 -154.2566570850 0.682E-03 0.3298770237 0.0123675459 1230.9547
12 -154.2566798399 0.640E-03 0.3297821628 0.0123815395 1243.5867
13 -154.2566529892 0.590E-03 0.3297085772 0.0123759870 1276.0306
14 -154.2567230725 0.550E-03 0.3296988121 0.0124081261 1376.6286
15 -154.2566175389 0.511E-03 0.3287887927 0.0124004422 1382.4536
18 -154.2564893379 0.508E-03 0.3281115937 0.0123735138 1400.8437
19 -154.2564215887 0.483E-03 0.3277271600 0.0123605694 1508.4745
20 -154.2565930605 0.489E-03 0.3286247268 0.0123942002 1541.6065
22 -154.2563865732 0.495E-03 0.3276090417 0.0123485947 1548.1754
24 -154.2564951442 0.465E-03 0.3283510157 0.0123627459 1622.7237
27 -154.2564183091 0.411E-03 0.3280459417 0.0123439240 1687.0586
28 -154.2563556656 0.395E-03 0.3276582100 0.0123342149 1743.9267
29 -154.2563527578 0.390E-03 0.3276233384 0.0123340186 1761.5697
30 -154.2562502298 0.390E-03 0.3270815604 0.0123135431 1794.8911
31 -154.2562710789 0.375E-03 0.3271548394 0.0123183158 1828.7790
34 -154.2563354523 0.353E-03 0.3275180040 0.0123301417 1889.4576
35 -154.2563569736 0.343E-03 0.3276053722 0.0123367162 1895.8408
37 -154.2564662701 0.334E-03 0.3282555210 0.0123552296 1937.7334
40 -154.2566978200 0.331E-03 0.3294555821 0.0124014843 1942.7762
41 -154.2568666921 0.365E-03 0.3304124984 0.0124321293 1993.0516
43 -154.2568997329 0.345E-03 0.3305513907 0.0124413321 2030.1666
45 -154.2570551793 0.349E-03 0.3313323004 0.0124734673 2034.1553
46 -154.2570179045 0.347E-03 0.3311235114 0.0124666684 2070.1882
47 -154.2569171397 0.354E-03 0.3305694409 0.0124476368 2114.9327
53 -154.2571677181 0.336E-03 0.3321269989 0.0124858242 2125.2595
58 -154.2570595027 0.319E-03 0.3316341329 0.0124620574 2132.4576
60 -154.2572231010 0.321E-03 0.3325665698 0.0124912095 2165.7319
62 -154.2573093294 0.321E-03 0.3329912411 0.0125084104 2168.5958
65 -154.2571488267 0.317E-03 0.3321236140 0.0124782135 2181.8151
68 -154.2572231585 0.303E-03 0.3324689647 0.0124952258 2209.9559
69 -154.2572135948 0.299E-03 0.3324291739 0.0124933434 2211.7683
73 -154.2570929747 0.288E-03 0.3316851342 0.0124730893 2222.8120
74 -154.2570791009 0.284E-03 0.3316059554 0.0124704261 2264.4242
79 -154.2571148272 0.280E-03 0.3317249104 0.0124794294 2271.4946
80 -154.2570921388 0.277E-03 0.3316086007 0.0124749347 2289.4197
82 -154.2570855676 0.273E-03 0.3316249502 0.0124715603 2325.9706
84 -154.2571139510 0.267E-03 0.3317651176 0.0124773048 2331.5290
86 -154.2571178571 0.261E-03 0.3317851600 0.0124780160 2347.5442
89 -154.2571211394 0.253E-03 0.3317818189 0.0124791579 2361.2508
91 -154.2571370321 0.246E-03 0.3318928193 0.0124810670 2374.8024
92 -154.2571227755 0.243E-03 0.3318176512 0.0124783365 2382.6766
93 -154.2571013423 0.242E-03 0.3316646382 0.0124753402 2385.2423
96 -154.2572183243 0.239E-03 0.3322822775 0.0124988897 2387.9261
97 -154.2571914613 0.238E-03 0.3321377300 0.0124938208 2407.5019
98 -154.2571775221 0.236E-03 0.3320730372 0.0124911685 2435.8974
104 -154.2572372953 0.231E-03 0.3323665579 0.0125033206 2470.1204
105 -154.2572036698 0.231E-03 0.3321650062 0.0124974441 2482.5067
109 -154.2572341065 0.226E-03 0.3323361699 0.0125032675 2487.5046
110 -154.2572446001 0.224E-03 0.3323711717 0.0125057572 2498.8243
111 -154.2572563518 0.222E-03 0.3324300809 0.0125079390 2503.7031
113 -154.2572136974 0.221E-03 0.3322179055 0.0124990422 2522.6526
115 -154.2571255230 0.226E-03 0.3317020533 0.0124834512 2526.8206
118 -154.2571108770 0.222E-03 0.3316533724 0.0124801755 2543.3089
120 -154.2571170328 0.222E-03 0.3316289184 0.0124831464 2564.5189
122 -154.2571352267 0.219E-03 0.3317378853 0.0124861508 2565.9694
124 -154.2571011634 0.218E-03 0.3315607578 0.0124793200 2573.8876
125 -154.2570674932 0.217E-03 0.3313648634 0.0124735139 2622.9597
134 -154.2569386085 0.213E-03 0.3306509195 0.0124491591 2646.2029
137 -154.2568953943 0.212E-03 0.3304099548 0.0124408144 2650.4306
138 -154.2568734585 0.212E-03 0.3302989645 0.0124364799 2679.7004
141 -154.2568817318 0.209E-03 0.3303349286 0.0124381536 2681.3393
143 -154.2569148487 0.208E-03 0.3304995088 0.0124452408 2687.8721
147 -154.2569655570 0.202E-03 0.3308466577 0.0124528147 2698.2345
148 -154.2569795890 0.201E-03 0.3309281221 0.0124551244 2724.8889
149 -154.2569770579 0.199E-03 0.3308906449 0.0124552988 2741.6543
154 -154.2569949172 0.193E-03 0.3309954598 0.0124581098 2776.4095
158 -154.2569888984 0.190E-03 0.3309336845 0.0124579111 2779.3306
160 -154.2570028160 0.188E-03 0.3310167333 0.0124605816 2802.9697
161 -154.2570036524 0.186E-03 0.3310352010 0.0124602779 2808.3083
162 -154.2570113274 0.185E-03 0.3311100072 0.0124606847 2821.1507
168 -154.2570056576 0.181E-03 0.3310772296 0.0124593270 2828.0577
169 -154.2570514238 0.186E-03 0.3313203045 0.0124682610 2842.0845
171 -154.2570547474 0.183E-03 0.3313437489 0.0124684804 2876.5337
175 -154.2570665292 0.179E-03 0.3314082209 0.0124709873 2899.0234
182 -154.2570665528 0.170E-03 0.3314140688 0.0124709958 2909.5941
185 -154.2570331260 0.169E-03 0.3312404650 0.0124642948 2918.3099
188 -154.2570110528 0.167E-03 0.3311462837 0.0124593910 2920.9107
189 -154.2570026561 0.166E-03 0.3310820363 0.0124584016 2941.6589
192 -154.2569878292 0.165E-03 0.3310162024 0.0124551237 2976.4454
198 -154.2569771368 0.161E-03 0.3309282488 0.0124542292 2998.1939
203 -154.2569811576 0.156E-03 0.3309018516 0.0124568297 2999.5808
206 -154.2570070958 0.154E-03 0.3310330798 0.0124619858 3011.2028
210 -154.2569839224 0.153E-03 0.3309258541 0.0124570901 3026.6482
213 -154.2569491908 0.152E-03 0.3307249402 0.0124508436 3039.7836
214 -154.2569442036 0.151E-03 0.3307001843 0.0124498302 3052.1437
220 -154.2569347664 0.148E-03 0.3306004252 0.0124497515 3055.0498
221 -154.2569434498 0.147E-03 0.3306442381 0.0124514523 3059.8688
224 -154.2569483440 0.146E-03 0.3306848082 0.0124520577 3066.0458
226 -154.2569458715 0.145E-03 0.3306858896 0.0124511462 3083.6366
232 -154.2569389301 0.142E-03 0.3306436455 0.0124499963 3115.9210
237 -154.2569152620 0.143E-03 0.3304607552 0.0124473723 3126.9887
245 -154.2569255156 0.139E-03 0.3305107475 0.0124497707 3137.5826
250 -154.2569509131 0.138E-03 0.3306577779 0.0124544319 3147.2399
251 -154.2569521143 0.137E-03 0.3306584001 0.0124548838 3170.3406
257 -154.2569175103 0.135E-03 0.3305098380 0.0124470108 3193.8336
264 -154.2569068442 0.134E-03 0.3305388519 0.0124418745 3194.9927
269 -154.2569289406 0.133E-03 0.3306491849 0.0124463018 3216.9900
270 -154.2569255061 0.133E-03 0.3306284565 0.0124457122 3249.7816
276 -154.2569322641 0.131E-03 0.3306474452 0.0124475953 3256.8118
282 -154.2569553859 0.129E-03 0.3307724564 0.0124521406 3259.1967
284 -154.2569600499 0.129E-03 0.3308000066 0.0124529349 3261.9057
287 -154.2569306409 0.129E-03 0.3306537985 0.0124469498 3264.0113
293 -154.2568880575 0.129E-03 0.3304254303 0.0124387383 3281.9387
294 -154.2568891060 0.128E-03 0.3304291193 0.0124389770 3291.8825
302 -154.2568885663 0.127E-03 0.3303919043 0.0124399396 3327.3141
306 -154.2568850892 0.125E-03 0.3304027206 0.0124383823 3334.4277
307 -154.2568942082 0.125E-03 0.3304507536 0.0124401162 3349.2322
311 -154.2568941072 0.124E-03 0.3304538315 0.0124399020 3355.3865
320 -154.2569198665 0.121E-03 0.3305616610 0.0124459519 3363.8560
322 -154.2569286640 0.122E-03 0.3306090031 0.0124476684 3394.2297
331 -154.2569512146 0.121E-03 0.3307361838 0.0124517547 3414.2147
342 -154.2569097026 0.119E-03 0.3305142203 0.0124437631 3417.8651
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 19.257099 GB ] [ VIRT MEM : 24.096008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27393.008741 s ] [ CPU TIME: 1888544.752202 s ] <<<<< ..
* Number of generators 10990844
.. >>>>> [ RES MEM : 19.257099 GB ] [ VIRT MEM : 24.096008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27393.032536 s ] [ CPU TIME: 1888544.775885 s ] <<<<< ..
* Number of selectors 10990844
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 11346446
* Number of fragmented tasks 9414
* Number of threads for PT2 72
* Memory (Gb) 31.14220954433084
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1389174622 0.780E-03 0.3356730801 0.0134059764 804.9769
4 -154.1395156466 0.783E-03 0.3374386078 0.0135864025 974.8948
5 -154.1394637314 0.637E-03 0.3375072462 0.0135606435 1084.3269
6 -154.1398198408 0.640E-03 0.3394556185 0.0136273600 1190.6327
7 -154.1399392287 0.519E-03 0.3400272584 0.0136559650 1322.0159
8 -154.1400919979 0.474E-03 0.3406228678 0.0136883535 1479.0023
9 -154.1401535631 0.408E-03 0.3416031493 0.0136817434 1520.1329
11 -154.1405317905 0.385E-03 0.3433940714 0.0137667273 1585.5989
12 -154.1410765988 0.653E-03 0.3462783268 0.0138727499 1643.2959
13 -154.1412447554 0.623E-03 0.3471756548 0.0139073887 1672.3119
14 -154.1410187157 0.621E-03 0.3459402839 0.0138646709 1782.9490
15 -154.1412425233 0.620E-03 0.3473215565 0.0139015069 1852.1630
17 -154.1408041868 0.606E-03 0.3452104560 0.0138074439 1901.2590
18 -154.1406629675 0.576E-03 0.3442756670 0.0137881590 1931.1114
19 -154.1406837073 0.545E-03 0.3443083130 0.0137969127 2013.0798
20 -154.1405716001 0.527E-03 0.3438738007 0.0137692490 2136.3019
22 -154.1403860701 0.495E-03 0.3427032708 0.0137396393 2173.3439
24 -154.1404885339 0.474E-03 0.3431801391 0.0137627755 2250.0034
25 -154.1404431258 0.457E-03 0.3429787269 0.0137517155 2256.9721
27 -154.1402958364 0.437E-03 0.3421547065 0.0137243942 2356.4599
28 -154.1403319391 0.423E-03 0.3422683139 0.0137342254 2450.6459
29 -154.1404016904 0.410E-03 0.3426743840 0.0137461929 2477.9585
30 -154.1405085309 0.410E-03 0.3433365759 0.0137640727 2584.1410
31 -154.1404922298 0.397E-03 0.3433631672 0.0137581267 2672.0321
32 -154.1406817054 0.429E-03 0.3443506850 0.0137950001 2678.1069
34 -154.1405312017 0.414E-03 0.3434997632 0.0137694166 2794.8619
35 -154.1406735593 0.407E-03 0.3441660828 0.0137995728 2798.0859
36 -154.1406920696 0.396E-03 0.3442303394 0.0138041522 2818.6969
38 -154.1407867076 0.379E-03 0.3449458061 0.0138144848 2840.2119
39 -154.1407751873 0.369E-03 0.3450146848 0.0138070335 2861.3659
40 -154.1407239270 0.363E-03 0.3447644445 0.0137972784 2907.4897
41 -154.1407359326 0.354E-03 0.3448475701 0.0137985444 2983.8671
42 -154.1408074420 0.353E-03 0.3451855954 0.0138147873 3008.0911
43 -154.1408888835 0.354E-03 0.3456110870 0.0138300790 3103.7382
45 -154.1408970730 0.340E-03 0.3456353067 0.0138321909 3134.4220
46 -154.1408746483 0.332E-03 0.3455040550 0.0138295329 3166.7942
47 -154.1408131005 0.331E-03 0.3451972730 0.0138168570 3202.9646
48 -154.1408186491 0.324E-03 0.3452272037 0.0138183233 3208.2690
49 -154.1407309566 0.309E-03 0.3446927871 0.0138044236 3302.2669
53 -154.1406807330 0.290E-03 0.3444912218 0.0137915717 3307.6826
55 -154.1405872225 0.291E-03 0.3439715650 0.0137736420 3345.6362
58 -154.1406262877 0.282E-03 0.3440895045 0.0137843792 3445.4309
62 -154.1405841346 0.264E-03 0.3439328557 0.0137741759 3508.3720
67 -154.1406453144 0.259E-03 0.3442745447 0.0137868853 3543.4013
70 -154.1405793769 0.248E-03 0.3438540193 0.0137768215 3558.1579
71 -154.1405579761 0.245E-03 0.3437207277 0.0137736863 3611.1323
74 -154.1405395265 0.245E-03 0.3436170934 0.0137704333 3616.5739
76 -154.1405325958 0.241E-03 0.3435716815 0.0137691570 3639.4419
77 -154.1404794449 0.241E-03 0.3432024833 0.0137619066 3674.6569
79 -154.1404515844 0.242E-03 0.3430474064 0.0137568478 3706.6702
80 -154.1404681977 0.240E-03 0.3431249055 0.0137605598 3712.9669
82 -154.1404323500 0.235E-03 0.3429727600 0.0137523271 3769.9037
86 -154.1404184269 0.229E-03 0.3429385290 0.0137478896 3822.1327
89 -154.1403790806 0.223E-03 0.3427945686 0.0137380557 3860.9899
92 -154.1403635747 0.218E-03 0.3427085247 0.0137342198 3884.9430
96 -154.1403636534 0.214E-03 0.3427420161 0.0137331817 3925.8095
97 -154.1403320930 0.211E-03 0.3425471305 0.0137280523 3938.0129
100 -154.1403294587 0.206E-03 0.3425279219 0.0137268334 3942.1468
103 -154.1403148607 0.202E-03 0.3424523010 0.0137238107 3973.2682
104 -154.1402955758 0.201E-03 0.3423486657 0.0137201363 4012.0117
105 -154.1402944676 0.199E-03 0.3423314473 0.0137202054 4025.8679
109 -154.1402764019 0.195E-03 0.3422621259 0.0137162506 4040.9380
111 -154.1402812628 0.194E-03 0.3422884854 0.0137169829 4048.0269
112 -154.1402767380 0.189E-03 0.3422588496 0.0137162027 4067.4439
113 -154.1403227856 0.193E-03 0.3425282526 0.0137240903 4096.5400
115 -154.1403115734 0.190E-03 0.3424502020 0.0137224473 4172.5299
123 -154.1402881224 0.183E-03 0.3424505217 0.0137131723 4227.5998
126 -154.1403430836 0.185E-03 0.3427382345 0.0137241373 4254.0273
127 -154.1403336210 0.184E-03 0.3426989756 0.0137218423 4273.7903
128 -154.1403386562 0.183E-03 0.3427438500 0.0137221535 4285.2729
131 -154.1403124687 0.179E-03 0.3426431285 0.0137161363 4308.7210
134 -154.1403373247 0.176E-03 0.3428139192 0.0137197800 4325.5291
135 -154.1403362173 0.175E-03 0.3427817122 0.0137206447 4340.7349
136 -154.1403587643 0.175E-03 0.3428861414 0.0137255685 4354.5132
137 -154.1403462199 0.174E-03 0.3428506098 0.0137222017 4419.1269
143 -154.1403657398 0.166E-03 0.3428649111 0.0137286486 4442.9719
145 -154.1404040999 0.167E-03 0.3430849611 0.0137357607 4483.4192
146 -154.1404052524 0.166E-03 0.3431044342 0.0137355610 4496.4329
148 -154.1404324257 0.166E-03 0.3432454842 0.0137409380 4503.2070
151 -154.1403950077 0.164E-03 0.3430537283 0.0137334177 4552.8153
153 -154.1404345214 0.162E-03 0.3433101561 0.0137389984 4559.7592
154 -154.1404258993 0.161E-03 0.3432638843 0.0137374413 4588.4913
155 -154.1404210302 0.160E-03 0.3432419069 0.0137363819 4603.2349
156 -154.1404390366 0.160E-03 0.3433107637 0.0137407262 4619.7562
157 -154.1404268700 0.160E-03 0.3432418026 0.0137384110 4661.4879
165 -154.1404025796 0.152E-03 0.3430816094 0.0137344929 4666.7959
167 -154.1404242051 0.151E-03 0.3431863359 0.0137389903 4690.1541
168 -154.1404291150 0.151E-03 0.3432188970 0.0137398937 4729.7409
170 -154.1404234905 0.149E-03 0.3432015034 0.0137382653 4739.2691
171 -154.1404406814 0.149E-03 0.3433086741 0.0137408921 4741.3985
172 -154.1404354335 0.148E-03 0.3432654865 0.0137402900 4758.6939
173 -154.1404276966 0.147E-03 0.3432282147 0.0137386595 4783.3169
174 -154.1404329086 0.147E-03 0.3432714486 0.0137392376 4803.4469
176 -154.1404571671 0.147E-03 0.3433914850 0.0137441280 4850.2378
177 -154.1404443273 0.146E-03 0.3433095292 0.0137419938 4869.9517
182 -154.1404493724 0.144E-03 0.3433060055 0.0137439852 4876.7089
186 -154.1405103848 0.146E-03 0.3436156655 0.0137562941 4880.5409
187 -154.1405382131 0.147E-03 0.3437422994 0.0137624121 4884.6809
188 -154.1405421743 0.147E-03 0.3437727429 0.0137627947 4898.9819
189 -154.1405403457 0.146E-03 0.3437522658 0.0137628702 4923.2390
190 -154.1405359224 0.145E-03 0.3437333844 0.0137618407 4979.8679
192 -154.1405009445 0.142E-03 0.3435640134 0.0137545764 4982.8111
197 -154.1404947321 0.141E-03 0.3435216326 0.0137537117 4990.7427
198 -154.1405177357 0.142E-03 0.3436341639 0.0137584050 5002.2239
201 -154.1405237275 0.139E-03 0.3436354077 0.0137606606 5060.7618
207 -154.1405048010 0.136E-03 0.3435632042 0.0137558942 5077.5070
208 -154.1405066853 0.136E-03 0.3435539958 0.0137569911 5080.6832
213 -154.1405127218 0.133E-03 0.3435839275 0.0137581161 5085.1872
214 -154.1405143049 0.132E-03 0.3435867998 0.0137585821 5117.6643
216 -154.1405215858 0.131E-03 0.3436037900 0.0137606294 5128.9350
222 -154.1405055217 0.129E-03 0.3434994878 0.0137580226 5130.5917
226 -154.1405186421 0.128E-03 0.3435812829 0.0137601303 5204.9269
========== ================= =========== =============== =============== =================
n_d = 21729105
Using pt2-matching weight in selection
# PT2 weight 0.8044696 1.243055
# Total weight 0.8044696 2.390435
.. >>>>> [ RES MEM : 19.191204 GB ] [ VIRT MEM : 22.460670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32653.822515 s ] [ CPU TIME: 2260476.264902 s ] <<<<< ..
* Number of generators 14820213
.. >>>>> [ RES MEM : 19.191204 GB ] [ VIRT MEM : 22.460670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32653.853453 s ] [ CPU TIME: 2260476.295709 s ] <<<<< ..
* Number of selectors 14820213
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7165499 1.395576
# Total weight 0.7165499 2.683738
* Correlation ratio 0.8958816737503841
Summary at N_det = 15364798
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.19420144 -154.07346348
# Excit. (au) 0.00000000 0.12073796
# Excit. (eV) 0.00000000 3.28544855
# PT2 -0.06272760 0.00011735 -0.06704407 0.00012706
# rPT2 -0.06195632 0.00011591 -0.06613419 0.00012534
#
# E+PT2 -154.25692904 0.00011735 -154.14050755 0.00012706
# E+rPT2 -154.25615776 0.00011591 -154.13959767 0.00012534
# Excit. (au) 0.00000000 0.00016596 0.11642149 0.00017296
# Excit. (eV) 0.00000000 0.00451602 3.16799126 0.00470652
# ============ ============================= =============================
N_det = 15364798
N_states = 2
N_sop = 458278
* State 1
< S^2 > = 1.191439852830048E-010
E = -154.194201444937
Variance = 0.330578105733224
PT norm = 0.111573872990712
PT2 = -6.272759588402509E-002
rPT2 = -6.195631845739993E-002
E+PT2 = -154.256929040821 +/- 1.173518363410931E-004
E+rPT2 = -154.256157763394 +/- 1.159089176213922E-004
* State 2
< S^2 > = 1.470134030303261E-012
E = -154.073463483784
Variance = 0.343521852217993
PT norm = 0.117294841301430
PT2 = -6.704406991603384E-002
rPT2 = -6.613419044663003E-002
E+PT2 = -154.140507553700 +/- 1.270595138901258E-004
E+rPT2 = -154.139597674230 +/- 1.253351429916132E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.120737961152997 3.28544855059705
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.116421487120989 3.16799126362015
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.116560089163755 3.17176281878117
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.735653832256
Vee = 148.641274820030
Vecp = 0.000000000000000E+000
T = 154.061605787249
State 2
---------
Vnn = 98.8385717800406
Ven = -554.954334851264
Vee = 148.123102676094
Vecp = 0.000000000000000E+000
T = 153.919196911346
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0667 -154.26599357
-0.0735 -154.26603272
-0.0817 -154.26644391
-0.0906 -154.26686349
-0.1045 -154.26716999
-0.1350 -154.26553281
-0.1866 -154.26427229
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0714 -154.14781608 0.11817749 3.21577445
-0.0760 -154.14916143 0.11687130 3.18023120
-0.0823 -154.14817084 0.11827307 3.21837533
-0.0909 -154.14832150 0.11854199 3.22569308
-0.1058 -154.14752741 0.11964257 3.25564152
-0.1345 -154.14713313 0.11839968 3.22182067
-0.1865 -154.14637230 0.11789999 3.20822340
=========== =================== =================== ===================
* Number of unique beta determinants 2084280
* Number of unique alpha determinants 2084280
.. >>>>> [ RES MEM : 25.328403 GB ] [ VIRT MEM : 32.133102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38466.951927 s ] [ CPU TIME: 2663482.389518 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 37093926
* Number of threads for diagonalization 72
* Memory(Gb) 55.35149997845292
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1942014459 0.000000 0.127E-02 -154.0734634838 0.000000 0.220E-02
2 -154.1995130586 0.000000 0.126E-03 -154.0825063784 0.000000 0.387E-03
3 -154.1996319995 0.000000 0.140E-04 -154.0827854049 0.000000 0.306E-04
4 -154.1996529147 0.000000 0.846E-06 -154.0828361067 0.000000 0.190E-05
5 -154.1996551103 0.000000 0.183E-06 -154.0828410714 0.000000 0.475E-06
6 -154.1996555133 0.000000 0.363E-07 -154.0828420165 0.000000 0.796E-07
7 -154.1996556079 0.000000 0.998E-08 -154.0828422391 0.000000 0.219E-07
8 -154.1996556333 0.000000 0.277E-08 -154.0828422950 0.000000 0.554E-08
9 -154.1996556402 0.000000 0.601E-09 -154.0828423090 0.000000 0.141E-08
10 -154.1996556419 0.000000 0.129E-09 -154.0828423125 0.000000 0.352E-09
11 -154.1996556423 0.000000 0.275E-10 -154.0828423133 0.000000 0.846E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 62.917374 GB ] [ VIRT MEM : 74.695618 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103679.994549 s ] [ CPU TIME: 7181842.952560 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.054554 GB ] [ VIRT MEM : 31.856243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103683.814523 s ] [ CPU TIME: 7181852.750858 s ] <<<<< ..
* Energy of state 1 -154.1996556422797
* S^2 of state 1 0.1058325506977090E-10
* Energy of state 2 -154.0828423133226
* S^2 of state 2 0.5839158401681179E-11
* Saved determinants 37093926
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7165499 1.395576
# Total weight 0.7165499 2.691936
.. >>>>> [ RES MEM : 24.614189 GB ] [ VIRT MEM : 27.637142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104257.242479 s ] [ CPU TIME: 7187930.051819 s ] <<<<< ..
* Number of generators 35849773
.. >>>>> [ RES MEM : 24.614189 GB ] [ VIRT MEM : 27.637142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104257.322774 s ] [ CPU TIME: 7187935.819571 s ] <<<<< ..
* Number of selectors 35849773
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1996556422797
* PT2 Energy denominator -154.0828423133226
.. >>>>> [ RES MEM : 37.007000 GB ] [ VIRT MEM : 40.074165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104293.289578 s ] [ CPU TIME: 7189183.620722 s ] <<<<< ..
* Number of generators 7406334
.. >>>>> [ RES MEM : 37.007000 GB ] [ VIRT MEM : 40.074165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104293.305740 s ] [ CPU TIME: 7189183.636790 s ] <<<<< ..
* Number of selectors 7406334
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7658152
* Number of fragmented tasks 6406
* Number of threads for PT2 72
* Memory (Gb) 35.54408212073147
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2584976721 0.268E-02 0.3139163861 0.0115343769 1207.8501
4 -154.2593970168 0.203E-02 0.3198322317 0.0116667294 1370.2337
5 -154.2592328306 0.167E-02 0.3185889194 0.0116525480 1532.0182
6 -154.2587036648 0.148E-02 0.3149167083 0.0115791096 1760.3139
7 -154.2580789233 0.140E-02 0.3118103879 0.0114464229 1919.6397
8 -154.2584330933 0.126E-02 0.3137828067 0.0115083679 2090.7495
9 -154.2580781910 0.120E-02 0.3120394378 0.0114273081 2210.6816
10 -154.2581289551 0.107E-02 0.3120600182 0.0114391857 2226.2733
11 -154.2580414906 0.961E-03 0.3118776866 0.0114138069 2277.8287
12 -154.2584587910 0.956E-03 0.3143082122 0.0114878047 2317.7027
13 -154.2584360200 0.878E-03 0.3144091688 0.0114753799 2425.9378
14 -154.2583312894 0.818E-03 0.3139316029 0.0114520910 2473.8579
15 -154.2581206167 0.783E-03 0.3125188076 0.0114222854 2575.2235
18 -154.2579003405 0.722E-03 0.3112558633 0.0113818543 2644.9809
19 -154.2581286100 0.699E-03 0.3124123970 0.0114296742 2747.8613
20 -154.2582571708 0.663E-03 0.3133316530 0.0114458469 2885.3100
21 -154.2582144415 0.632E-03 0.3132331604 0.0114345807 2892.2561
22 -154.2582874485 0.606E-03 0.3135882040 0.0114502916 2897.6829
24 -154.2581249694 0.568E-03 0.3126910056 0.0114218578 2945.2600
25 -154.2581474677 0.545E-03 0.3129110341 0.0114242330 3030.7693
27 -154.2580504564 0.515E-03 0.3124556368 0.0114034914 3154.9138
28 -154.2580131063 0.497E-03 0.3123860264 0.0113934567 3225.3120
29 -154.2580061686 0.477E-03 0.3123437183 0.0113914937 3279.0259
30 -154.2579356324 0.484E-03 0.3120434771 0.0113759009 3363.1826
31 -154.2578867929 0.468E-03 0.3117654597 0.0113672575 3375.7968
32 -154.2577866395 0.472E-03 0.3112419230 0.0113473317 3489.7646
34 -154.2577593814 0.450E-03 0.3111881513 0.0113385649 3583.9184
35 -154.2576217885 0.458E-03 0.3104630035 0.0113120147 3599.4594
36 -154.2577460024 0.450E-03 0.3111746016 0.0113342760 3629.1845
39 -154.2577586810 0.431E-03 0.3111540475 0.0113407846 3658.0481
40 -154.2578810155 0.440E-03 0.3117073544 0.0113679209 3725.1216
41 -154.2577898690 0.430E-03 0.3112565067 0.0113486276 3733.1982
42 -154.2577982647 0.420E-03 0.3112805508 0.0113504256 3840.7817
45 -154.2577462617 0.425E-03 0.3110142405 0.0113399983 3845.5449
47 -154.2576668001 0.423E-03 0.3105216756 0.0113274050 3954.7260
48 -154.2575951693 0.420E-03 0.3101394815 0.0113137544 3978.4456
52 -154.2576832332 0.393E-03 0.3103942148 0.0113392685 4023.3969
58 -154.2576552708 0.408E-03 0.3101558953 0.0113368631 4041.5333
60 -154.2576127799 0.387E-03 0.3099697493 0.0113261915 4063.7365
62 -154.2577538381 0.389E-03 0.3107362644 0.0113524773 4086.4707
63 -154.2578012592 0.385E-03 0.3109968708 0.0113610444 4119.1435
67 -154.2577760026 0.370E-03 0.3107770133 0.0113585086 4156.9472
68 -154.2577948629 0.359E-03 0.3108935581 0.0113618784 4165.6947
70 -154.2577434743 0.350E-03 0.3106902111 0.0113494885 4170.7459
72 -154.2578803004 0.354E-03 0.3113898233 0.0113773319 4185.7712
73 -154.2578414648 0.350E-03 0.3111285863 0.0113720473 4194.8817
74 -154.2578683037 0.346E-03 0.3112538730 0.0113777360 4237.9955
75 -154.2578252287 0.344E-03 0.3110328600 0.0113692868 4245.6475
77 -154.2578194164 0.336E-03 0.3110465744 0.0113670201 4266.5612
78 -154.2578795345 0.337E-03 0.3113598427 0.0113789704 4336.9693
82 -154.2578042133 0.324E-03 0.3109751110 0.0113637835 4361.2118
85 -154.2577823989 0.310E-03 0.3109411088 0.0113571541 4388.0407
87 -154.2577969907 0.308E-03 0.3110230809 0.0113602594 4440.0548
89 -154.2578278772 0.301E-03 0.3111926836 0.0113662686 4441.9799
91 -154.2579165520 0.298E-03 0.3117223389 0.0113817724 4447.1667
92 -154.2579275528 0.295E-03 0.3117942194 0.0113835150 4461.0445
93 -154.2579558277 0.293E-03 0.3119524863 0.0113884939 4479.3584
96 -154.2579840182 0.286E-03 0.3120866588 0.0113948975 4516.2812
97 -154.2579949577 0.283E-03 0.3121225929 0.0113978831 4539.0392
98 -154.2579602960 0.282E-03 0.3118958970 0.0113925610 4543.2202
100 -154.2579143388 0.284E-03 0.3116514889 0.0113842174 4548.0496
103 -154.2578930782 0.276E-03 0.3115457344 0.0113796076 4577.3112
104 -154.2578566606 0.276E-03 0.3113410084 0.0113727443 4599.3201
105 -154.2578980327 0.277E-03 0.3115558597 0.0113808314 4621.7418
109 -154.2578462596 0.272E-03 0.3113184154 0.0113686369 4629.3858
110 -154.2578327791 0.270E-03 0.3112696412 0.0113654595 4630.4878
111 -154.2578423307 0.267E-03 0.3113419569 0.0113664053 4693.8302
114 -154.2578811882 0.264E-03 0.3115605096 0.0113733101 4700.0504
115 -154.2579183378 0.262E-03 0.3117050071 0.0113826503 4705.1726
117 -154.2578902385 0.260E-03 0.3115843936 0.0113762203 4709.2036
119 -154.2578617823 0.256E-03 0.3114353389 0.0113705120 4745.5135
120 -154.2578550579 0.254E-03 0.3113684653 0.0113700757 4759.6114
122 -154.2578775334 0.253E-03 0.3114882887 0.0113742527 4787.4550
123 -154.2578731447 0.248E-03 0.3115047296 0.0113717826 4798.0969
124 -154.2578390281 0.249E-03 0.3113370835 0.0113648129 4839.1884
125 -154.2578483808 0.247E-03 0.3113631541 0.0113674843 4888.8302
128 -154.2578436979 0.242E-03 0.3113267869 0.0113669762 4915.3958
134 -154.2577759358 0.233E-03 0.3110176167 0.0113519839 4947.4636
137 -154.2578188102 0.232E-03 0.3112590640 0.0113597096 4972.8680
139 -154.2578250111 0.230E-03 0.3112905489 0.0113608423 4974.7966
141 -154.2578079919 0.227E-03 0.3112123107 0.0113570832 5005.6166
143 -154.2577950075 0.224E-03 0.3111850047 0.0113534245 5035.9430
145 -154.2577600529 0.216E-03 0.3110470455 0.0113448030 5061.3517
146 -154.2577538224 0.215E-03 0.3110088978 0.0113437493 5070.8583
147 -154.2577390979 0.214E-03 0.3109192590 0.0113411733 5081.6721
149 -154.2577195216 0.212E-03 0.3108078886 0.0113375651 5102.2366
152 -154.2577195892 0.208E-03 0.3107905091 0.0113383023 5129.8799
153 -154.2576595533 0.210E-03 0.3104795939 0.0113263784 5144.4411
154 -154.2576657071 0.209E-03 0.3105052845 0.0113280217 5176.7932
156 -154.2576682136 0.207E-03 0.3105061785 0.0113288214 5185.8214
157 -154.2576379675 0.208E-03 0.3103403821 0.0113231149 5224.2137
159 -154.2576551045 0.205E-03 0.3104426505 0.0113259721 5265.4362
162 -154.2576135544 0.203E-03 0.3102249744 0.0113179176 5293.1789
169 -154.2575633427 0.194E-03 0.3099583355 0.0113084530 5319.1430
170 -154.2575527058 0.193E-03 0.3099048345 0.0113062573 5369.7606
174 -154.2575422199 0.190E-03 0.3098268793 0.0113053179 5407.8099
177 -154.2575904572 0.190E-03 0.3100634889 0.0113153654 5433.5810
182 -154.2575782684 0.187E-03 0.3099289336 0.0113151621 5436.1481
185 -154.2575621360 0.186E-03 0.3098447797 0.0113119388 5454.4430
186 -154.2575756914 0.186E-03 0.3099023849 0.0113149198 5492.1816
189 -154.2575715578 0.183E-03 0.3098839789 0.0113138984 5527.5322
190 -154.2575667095 0.182E-03 0.3098505122 0.0113132647 5532.8626
195 -154.2575441624 0.177E-03 0.3097341398 0.0113090313 5540.4479
197 -154.2575505255 0.176E-03 0.3097584537 0.0113104623 5541.9191
198 -154.2575540504 0.175E-03 0.3097635944 0.0113116597 5592.6586
201 -154.2575624952 0.173E-03 0.3098275479 0.0113126856 5595.9405
202 -154.2575440908 0.174E-03 0.3097413304 0.0113087775 5606.2974
210 -154.2575826804 0.173E-03 0.3099783292 0.0113155273 5614.1963
212 -154.2575727365 0.172E-03 0.3099211731 0.0113137339 5623.5500
213 -154.2575588490 0.171E-03 0.3098571742 0.0113108170 5625.0375
214 -154.2575556789 0.171E-03 0.3098469886 0.0113099388 5670.8279
215 -154.2575528592 0.170E-03 0.3098330448 0.0113093729 5690.4891
220 -154.2575650386 0.170E-03 0.3099096360 0.0113113463 5694.3522
222 -154.2575354860 0.169E-03 0.3097019011 0.0113070836 5700.2647
224 -154.2575320450 0.168E-03 0.3096923162 0.0113063207 5709.4746
226 -154.2575148556 0.167E-03 0.3096023242 0.0113029577 5764.4248
230 -154.2575135348 0.165E-03 0.3095900391 0.0113029358 5775.9212
231 -154.2575286497 0.165E-03 0.3096701073 0.0113058221 5778.2414
234 -154.2575503068 0.161E-03 0.3097894305 0.0113100998 5814.7907
235 -154.2575334448 0.161E-03 0.3096941476 0.0113069900 5819.3011
244 -154.2574795358 0.157E-03 0.3094048888 0.0112967935 5834.4107
245 -154.2574981928 0.158E-03 0.3095155110 0.0113000506 5847.6149
248 -154.2574836753 0.156E-03 0.3094016317 0.0112986400 5880.3342
255 -154.2574539080 0.153E-03 0.3092277096 0.0112934091 5910.9559
258 -154.2574455186 0.152E-03 0.3091945249 0.0112914961 5931.8220
262 -154.2574668378 0.150E-03 0.3093010853 0.0112960014 5936.2452
264 -154.2574685671 0.149E-03 0.3092951118 0.0112968514 5979.9307
268 -154.2574975987 0.148E-03 0.3094082761 0.0113037737 5982.4454
270 -154.2574995292 0.147E-03 0.3094161235 0.0113042279 6012.8891
271 -154.2574962820 0.146E-03 0.3093927954 0.0113037905 6090.5912
290 -154.2574726710 0.140E-03 0.3092727718 0.0112990819 6096.6622
292 -154.2574738863 0.140E-03 0.3092646310 0.0112997493 6116.8729
293 -154.2574783283 0.139E-03 0.3092979501 0.0113003215 6148.6484
298 -154.2574940276 0.138E-03 0.3093655534 0.0113038808 6164.3206
303 -154.2575219280 0.138E-03 0.3094904993 0.0113100162 6174.9286
307 -154.2574960559 0.137E-03 0.3093534016 0.0113049665 6196.0361
310 -154.2574881635 0.136E-03 0.3093072152 0.0113035391 6201.7883
312 -154.2574735912 0.136E-03 0.3092394194 0.0113004057 6267.6679
313 -154.2574638595 0.136E-03 0.3091909157 0.0112984434 6292.3335
322 -154.2574891012 0.134E-03 0.3093134019 0.0113033411 6294.4918
325 -154.2574848644 0.134E-03 0.3093013863 0.0113023049 6302.3225
328 -154.2574903789 0.133E-03 0.3093077424 0.0113041871 6322.9990
329 -154.2574776535 0.134E-03 0.3092317080 0.0113020476 6336.5197
335 -154.2574802097 0.133E-03 0.3092436865 0.0113026548 6361.5259
343 -154.2575068368 0.131E-03 0.3094354801 0.0113062720 6394.7664
351 -154.2575044154 0.129E-03 0.3094374432 0.0113052959 6426.6927
359 -154.2575212054 0.127E-03 0.3095802916 0.0113068895 6434.6210
361 -154.2575249220 0.127E-03 0.3096149539 0.0113071057 6459.4338
367 -154.2575128205 0.126E-03 0.3095472433 0.0113049447 6490.0640
371 -154.2575092065 0.124E-03 0.3095299255 0.0113041037 6527.8880
384 -154.2575299912 0.121E-03 0.3096147497 0.0113088318 6535.2104
386 -154.2575231324 0.120E-03 0.3095789814 0.0113075370 6574.7899
395 -154.2575203685 0.118E-03 0.3095599442 0.0113072081 6600.1516
404 -154.2575127706 0.116E-03 0.3094957317 0.0113064853 6608.0238
405 -154.2575172708 0.116E-03 0.3095194014 0.0113073147 6619.9098
406 -154.2575136773 0.116E-03 0.3095063926 0.0113064366 6679.1608
422 -154.2575361489 0.114E-03 0.3096284903 0.0113107458 6685.9772
423 -154.2575350737 0.114E-03 0.3096240954 0.0113105019 6709.5845
432 -154.2575306461 0.110E-03 0.3095857516 0.0113102129 6720.5877
440 -154.2575244587 0.109E-03 0.3095530523 0.0113090911 6722.6980
442 -154.2575286232 0.109E-03 0.3095776567 0.0113097767 6764.0410
446 -154.2575282121 0.108E-03 0.3095645060 0.0113101163 6780.4477
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 36.659771 GB ] [ VIRT MEM : 42.809414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111129.948023 s ] [ CPU TIME: 7658804.238137 s ] <<<<< ..
* Number of generators 28583766
.. >>>>> [ RES MEM : 36.659771 GB ] [ VIRT MEM : 42.809414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 111130.007479 s ] [ CPU TIME: 7658804.297392 s ] <<<<< ..
* Number of selectors 28583766
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 28946724
* Number of fragmented tasks 9701
* Number of threads for PT2 72
* Memory (Gb) 36.59098004855215
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1433877144 0.142E-02 0.3184136762 0.0121002312 1566.9365
4 -154.1430195756 0.101E-02 0.3166400593 0.0120237321 1944.1469
5 -154.1421333427 0.129E-02 0.3120317753 0.0118505272 2228.1408
6 -154.1413580432 0.129E-02 0.3071467488 0.0117280955 2455.1934
7 -154.1409795484 0.115E-02 0.3051040148 0.0116601696 2678.6715
8 -154.1408096210 0.101E-02 0.3040008740 0.0116311774 2944.8446
9 -154.1407916761 0.860E-03 0.3042144610 0.0116176828 3154.1134
10 -154.1410684832 0.817E-03 0.3059013434 0.0116624086 3184.7539
11 -154.1411820901 0.748E-03 0.3066332877 0.0116810061 3311.5022
12 -154.1413745196 0.709E-03 0.3073180432 0.0117302136 3408.1744
13 -154.1414963061 0.663E-03 0.3080440503 0.0117537170 3421.6706
14 -154.1414320711 0.616E-03 0.3075344184 0.0117457387 3719.0479
15 -154.1409439585 0.653E-03 0.3046904742 0.0116605430 3850.4381
17 -154.1409132614 0.599E-03 0.3045497401 0.0116519390 3980.9462
18 -154.1407224766 0.596E-03 0.3037524338 0.0116083322 4046.1847
19 -154.1406541198 0.568E-03 0.3033580809 0.0115953032 4228.1663
20 -154.1407500951 0.547E-03 0.3040738770 0.0116061760 4425.8271
21 -154.1407507699 0.526E-03 0.3042938372 0.0115988085 4439.6390
23 -154.1408544154 0.521E-03 0.3049650388 0.0116158350 4513.5188
24 -154.1408726482 0.499E-03 0.3049154790 0.0116244593 4658.3895
25 -154.1409091076 0.480E-03 0.3052159148 0.0116276173 4674.3338
26 -154.1408413934 0.466E-03 0.3048279335 0.0116160725 4775.2153
27 -154.1409974736 0.456E-03 0.3054619901 0.0116525670 4974.4971
28 -154.1409134733 0.447E-03 0.3050471140 0.0116351167 5182.7395
29 -154.1409671220 0.435E-03 0.3052549900 0.0116483664 5283.2207
30 -154.1410077198 0.422E-03 0.3056000193 0.0116527929 5433.2479
31 -154.1409931169 0.408E-03 0.3055798220 0.0116492597 5466.8107
32 -154.1411185083 0.408E-03 0.3062240163 0.0116737108 5572.1349
33 -154.1410285110 0.406E-03 0.3055668897 0.0116635816 5684.7341
34 -154.1411131892 0.389E-03 0.3059878415 0.0116805356 5808.1340
35 -154.1410229392 0.389E-03 0.3054368836 0.0116644315 5875.6600
36 -154.1410568354 0.378E-03 0.3056282218 0.0116700945 5900.2132
37 -154.1411313300 0.375E-03 0.3058870599 0.0116888276 5957.8293
38 -154.1411957161 0.371E-03 0.3062277717 0.0117020972 6021.6891
41 -154.1412109401 0.352E-03 0.3063109514 0.0117055035 6229.0867
42 -154.1412425954 0.345E-03 0.3064849642 0.0117110967 6415.5938
43 -154.1412984149 0.341E-03 0.3068237459 0.0117206295 6523.4522
44 -154.1413600076 0.330E-03 0.3070231908 0.0117374241 6629.0006
47 -154.1412535162 0.318E-03 0.3064710982 0.0117178773 6665.4047
48 -154.1412997740 0.315E-03 0.3066819898 0.0117277910 6813.6228
50 -154.1412491986 0.303E-03 0.3064289656 0.0117166820 6885.7718
52 -154.1412405742 0.290E-03 0.3063891452 0.0117148901 6907.9356
53 -154.1412365653 0.285E-03 0.3063949950 0.0117128753 6914.3910
54 -154.1412120482 0.280E-03 0.3062493929 0.0117082650 7063.9575
56 -154.1412540488 0.277E-03 0.3065855062 0.0117122396 7080.1147
58 -154.1412457589 0.272E-03 0.3065744351 0.0117091910 7130.7895
60 -154.1412747328 0.265E-03 0.3067611742 0.0117137363 7178.5567
62 -154.1412422721 0.255E-03 0.3064441373 0.0117122775 7233.0081
63 -154.1412718359 0.253E-03 0.3065827467 0.0117186600 7323.5105
67 -154.1413233531 0.237E-03 0.3068377711 0.0117298265 7386.7560
68 -154.1413282842 0.234E-03 0.3068425140 0.0117316456 7392.6199
69 -154.1412922475 0.233E-03 0.3066572349 0.0117247037 7480.0069
71 -154.1412878714 0.228E-03 0.3065867905 0.0117251844 7504.6747
72 -154.1413022312 0.225E-03 0.3066710083 0.0117278778 7523.1733
73 -154.1412830963 0.222E-03 0.3065780370 0.0117240517 7577.1338
74 -154.1413159928 0.222E-03 0.3067426200 0.0117312680 7602.2268
75 -154.1413324991 0.219E-03 0.3067693663 0.0117369599 7758.6247
76 -154.1413514430 0.218E-03 0.3068904044 0.0117399562 7766.2415
80 -154.1414089941 0.209E-03 0.3071607583 0.0117528492 7804.2272
81 -154.1413810980 0.209E-03 0.3070456495 0.0117465868 7831.7034
82 -154.1413858740 0.206E-03 0.3070240209 0.0117489419 7860.3808
84 -154.1414048812 0.202E-03 0.3070566490 0.0117554581 7913.8888
85 -154.1414246815 0.201E-03 0.3071764140 0.0117587792 7933.1796
86 -154.1414454553 0.199E-03 0.3073310358 0.0117614626 7992.9366
87 -154.1415034214 0.200E-03 0.3076454191 0.0117724536 8008.0756
88 -154.1415138304 0.198E-03 0.3077264807 0.0117736045 8014.1522
89 -154.1415101737 0.196E-03 0.3077339347 0.0117719147 8070.5882
91 -154.1414952544 0.191E-03 0.3076711945 0.0117687371 8102.1566
92 -154.1414903675 0.189E-03 0.3076670469 0.0117669804 8164.0883
93 -154.1414886233 0.187E-03 0.3076830537 0.0117655549 8179.7410
94 -154.1415064717 0.186E-03 0.3077621054 0.0117696715 8183.0396
95 -154.1415115109 0.184E-03 0.3077771597 0.0117708605 8250.2989
97 -154.1415800923 0.187E-03 0.3082246929 0.0117815642 8314.1988
100 -154.1415785286 0.185E-03 0.3082661349 0.0117795438 8342.3758
103 -154.1416190801 0.184E-03 0.3084896991 0.0117869239 8361.6048
104 -154.1416484019 0.185E-03 0.3086520924 0.0117922235 8425.9788
105 -154.1416615311 0.184E-03 0.3087607138 0.0117935527 8478.2873
107 -154.1416410820 0.182E-03 0.3086477667 0.0117896812 8481.1116
109 -154.1416420664 0.181E-03 0.3086598588 0.0117895157 8543.3767
110 -154.1416415754 0.179E-03 0.3086269009 0.0117908381 8565.2809
111 -154.1416436233 0.178E-03 0.3086481914 0.0117906477 8602.1109
113 -154.1416511915 0.178E-03 0.3087275674 0.0117906967 8621.9901
114 -154.1416130284 0.181E-03 0.3085085259 0.0117835797 8652.5810
115 -154.1416110040 0.179E-03 0.3084973218 0.0117829417 8667.3558
117 -154.1416051888 0.177E-03 0.3084734026 0.0117816883 8688.9985
119 -154.1416582368 0.178E-03 0.3087821757 0.0117915102 8711.8191
120 -154.1416582641 0.177E-03 0.3087959650 0.0117911050 8729.5242
121 -154.1416280321 0.175E-03 0.3086515381 0.0117847953 8771.6145
122 -154.1416126523 0.174E-03 0.3085870428 0.0117814020 8825.1530
124 -154.1416242798 0.173E-03 0.3086165010 0.0117844788 8855.8381
125 -154.1416268243 0.171E-03 0.3085987733 0.0117859853 8881.8297
126 -154.1416249079 0.170E-03 0.3085852365 0.0117857892 8965.0494
128 -154.1416583127 0.169E-03 0.3087545874 0.0117922183 9014.7477
131 -154.1415986677 0.171E-03 0.3084622341 0.0117795058 9055.7242
134 -154.1415908521 0.170E-03 0.3084427190 0.0117776295 9085.9050
135 -154.1415941285 0.169E-03 0.3084460713 0.0117786953 9119.1747
136 -154.1415715686 0.169E-03 0.3083099853 0.0117749177 9146.7701
137 -154.1415911158 0.169E-03 0.3084044515 0.0117789430 9196.0716
138 -154.1415784524 0.169E-03 0.3083600585 0.0117758039 9217.0229
141 -154.1415564751 0.166E-03 0.3082451127 0.0117719279 9266.5193
143 -154.1415498619 0.164E-03 0.3081967082 0.0117710764 9306.8505
144 -154.1415693004 0.164E-03 0.3083096229 0.0117744591 9388.3930
147 -154.1415582035 0.162E-03 0.3082601590 0.0117720263 9413.6089
149 -154.1415825097 0.163E-03 0.3083867138 0.0117768979 9427.6588
150 -154.1415950562 0.162E-03 0.3084482897 0.0117795434 9431.8601
151 -154.1415948785 0.161E-03 0.3084548852 0.0117792464 9476.3650
152 -154.1416043273 0.160E-03 0.3085049347 0.0117809676 9539.7919
154 -154.1415957578 0.159E-03 0.3084882686 0.0117782873 9573.5315
155 -154.1415583023 0.163E-03 0.3082602610 0.0117720752 9664.4227
156 -154.1415541813 0.162E-03 0.3082354677 0.0117713061 9665.7541
157 -154.1415502488 0.161E-03 0.3082224233 0.0117703213 9718.0194
159 -154.1415607153 0.160E-03 0.3082818950 0.0117722166 9731.2829
160 -154.1415709792 0.159E-03 0.3083350449 0.0117741936 9736.9337
162 -154.1415524855 0.159E-03 0.3082442122 0.0117703051 9771.5878
163 -154.1415325265 0.159E-03 0.3081414467 0.0117663306 9839.6455
167 -154.1414958097 0.155E-03 0.3079099410 0.0117603930 9889.9345
168 -154.1414989724 0.154E-03 0.3079020794 0.0117616374 9912.1410
170 -154.1414774875 0.153E-03 0.3077436045 0.0117588903 9945.5499
171 -154.1414504729 0.155E-03 0.3075871508 0.0117540424 10019.5552
172 -154.1414442499 0.154E-03 0.3075512328 0.0117529944 10022.0518
174 -154.1414357983 0.153E-03 0.3074778509 0.0117526561 10043.0487
175 -154.1414648000 0.155E-03 0.3076281911 0.0117582976 10072.1978
176 -154.1414667126 0.154E-03 0.3076190948 0.0117592854 10100.0956
177 -154.1414793933 0.154E-03 0.3076906612 0.0117614617 10121.8669
180 -154.1414629272 0.152E-03 0.3076311654 0.0117574508 10154.1628
181 -154.1414557449 0.151E-03 0.3075824541 0.0117562423 10161.8432
182 -154.1414644458 0.151E-03 0.3076196250 0.0117583896 10221.9900
186 -154.1414733767 0.150E-03 0.3076614130 0.0117599606 10250.9468
187 -154.1414760383 0.149E-03 0.3076958559 0.0117598643 10302.0040
191 -154.1414765484 0.149E-03 0.3077005041 0.0117598608 10414.6329
193 -154.1414727791 0.147E-03 0.3076646049 0.0117596372 10444.4503
196 -154.1414655807 0.146E-03 0.3076258803 0.0117583954 10459.7517
197 -154.1414746700 0.146E-03 0.3076830435 0.0117598970 10539.1070
198 -154.1414715532 0.145E-03 0.3076721624 0.0117591279 10549.1116
203 -154.1414881196 0.144E-03 0.3077548835 0.0117623701 10562.6849
205 -154.1414802683 0.142E-03 0.3077363944 0.0117600715 10606.4449
210 -154.1415073711 0.140E-03 0.3078909078 0.0117650546 10628.3042
213 -154.1415046717 0.139E-03 0.3078665841 0.0117647981 10677.6065
214 -154.1415097745 0.138E-03 0.3078929994 0.0117657142 10728.3645
216 -154.1414980489 0.137E-03 0.3078545803 0.0117628208 10740.0130
217 -154.1415105057 0.137E-03 0.3079226851 0.0117652007 10751.4383
218 -154.1414984323 0.137E-03 0.3078569720 0.0117629023 10787.0690
221 -154.1414645358 0.137E-03 0.3076435475 0.0117573585 10809.7419
223 -154.1414648053 0.135E-03 0.3076494764 0.0117572606 10813.3497
224 -154.1414579557 0.135E-03 0.3076059393 0.0117560806 10846.5347
226 -154.1414547340 0.134E-03 0.3075791599 0.0117558384 10849.8991
227 -154.1414551613 0.134E-03 0.3075839598 0.0117558452 10890.1556
228 -154.1414609529 0.133E-03 0.3076169165 0.0117568877 10930.4962
229 -154.1414545484 0.132E-03 0.3075733784 0.0117559455 10961.2268
231 -154.1414476200 0.132E-03 0.3075368844 0.0117545976 10962.5934
232 -154.1414398172 0.131E-03 0.3074887487 0.0117532457 11025.3900
234 -154.1414280834 0.130E-03 0.3073936582 0.0117519095 11040.9114
236 -154.1414555183 0.132E-03 0.3075622958 0.0117564977 11110.3426
242 -154.1414751486 0.129E-03 0.3076862407 0.0117595844 11116.5850
245 -154.1414656150 0.128E-03 0.3076332978 0.0117576988 11148.1287
247 -154.1414560698 0.127E-03 0.3075722902 0.0117561454 11187.7848
251 -154.1414721838 0.127E-03 0.3076761971 0.0117585014 11234.6730
254 -154.1414871582 0.128E-03 0.3077776362 0.0117606309 11249.7134
255 -154.1414782344 0.127E-03 0.3077277534 0.0117589584 11261.9667
256 -154.1414724440 0.127E-03 0.3076887238 0.0117580373 11269.0485
257 -154.1414843712 0.127E-03 0.3077442473 0.0117605627 11342.2831
259 -154.1414917575 0.128E-03 0.3077292018 0.0117639284 11361.4994
260 -154.1414797014 0.128E-03 0.3076525069 0.0117619765 11380.9083
263 -154.1415121559 0.128E-03 0.3078197890 0.0117684464 11413.6316
265 -154.1415159292 0.128E-03 0.3078678460 0.0117685225 11458.2248
266 -154.1415179173 0.127E-03 0.3078961128 0.0117685129 11465.6839
267 -154.1415150258 0.127E-03 0.3078723678 0.0117681814 11487.5697
270 -154.1415076969 0.126E-03 0.3078488037 0.0117662178 11553.3757
272 -154.1414919773 0.126E-03 0.3077615738 0.0117632245 11558.2049
275 -154.1414793549 0.124E-03 0.3076731581 0.0117614864 11577.2607
276 -154.1414735923 0.124E-03 0.3076445066 0.0117603180 11642.5043
281 -154.1414861975 0.122E-03 0.3077345418 0.0117618755 11647.5888
284 -154.1414925174 0.122E-03 0.3077713135 0.0117630711 11704.2821
287 -154.1415079831 0.121E-03 0.3078648967 0.0117656405 11707.3036
288 -154.1415079285 0.120E-03 0.3078744709 0.0117653042 11714.7399
289 -154.1415176846 0.120E-03 0.3079329622 0.0117669442 11737.6474
290 -154.1415245383 0.120E-03 0.3079682389 0.0117683254 11757.3038
293 -154.1415393410 0.119E-03 0.3080717244 0.0117703558 11798.1207
294 -154.1415377227 0.119E-03 0.3080515908 0.0117704198 11832.1077
296 -154.1415180028 0.119E-03 0.3079454234 0.0117666696 11837.6951
298 -154.1415121275 0.118E-03 0.3078954985 0.0117659877 11870.2336
299 -154.1415201591 0.118E-03 0.3079358281 0.0117675869 11881.2237
301 -154.1415211689 0.117E-03 0.3079344758 0.0117679903 11890.3357
302 -154.1415107569 0.117E-03 0.3078838186 0.0117658840 11970.1110
========== ================= =========== =============== =============== =================
n_d = 52458733
Using pt2-matching weight in selection
# PT2 weight 0.7165499 1.395576
# Total weight 0.7165499 2.691936
.. >>>>> [ RES MEM : 37.080532 GB ] [ VIRT MEM : 40.043415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123244.994236 s ] [ CPU TIME: 8493821.369077 s ] <<<<< ..
* Number of generators 35849773
.. >>>>> [ RES MEM : 37.080532 GB ] [ VIRT MEM : 40.043415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 123245.071626 s ] [ CPU TIME: 8493821.446225 s ] <<<<< ..
* Number of selectors 35849773
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7454997 1.341382
# Total weight 0.7454997 2.587401
* Correlation ratio 0.9039019723506486
Summary at N_det = 37093926
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.19965564 -154.08284231
# Excit. (au) 0.00000000 0.11681333
# Excit. (eV) 0.00000000 3.17865383
# PT2 -0.05790420 0.00010456 -0.05869491 0.00011704
# rPT2 -0.05725626 0.00010339 -0.05801200 0.00011568
#
# E+PT2 -154.25755984 0.00010456 -154.14153722 0.00011704
# E+rPT2 -154.25691190 0.00010339 -154.14085432 0.00011568
# Excit. (au) 0.00000000 0.00014786 0.11602262 0.00015694
# Excit. (eV) 0.00000000 0.00402360 3.15713752 0.00427056
# ============ ============================= =============================
N_det = 37093926
N_states = 2
N_sop = 947558
* State 1
< S^2 > = 1.058325506977090E-011
E = -154.199655642280
Variance = 0.309731754292888
PT norm = 0.106379053467195
PT2 = -5.790419668343825E-002
rPT2 = -5.725625608869269E-002
E+PT2 = -154.257559838963 +/- 1.045561230269468E-004
E+rPT2 = -154.256911898368 +/- 1.033861533111292E-004
* State 2
< S^2 > = 5.839158401681179E-012
E = -154.082842313323
Variance = 0.308002796765671
PT norm = 0.108497594071972
PT2 = -5.869490594073662E-002
rPT2 = -5.801200440877708E-002
E+PT2 = -154.141537219263 +/- 1.170394708792183E-004
E+rPT2 = -154.140854317731 +/- 1.156777439510952E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.116813328957107 3.17865382724344
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.116022619699809 3.15713752401514
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.116057580637033 3.15808885994490
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.734253719646
Vee = 148.625014507647
Vecp = 0.000000000000000E+000
T = 154.071011789679
State 2
---------
Vnn = 98.8385717800406
Ven = -554.967232417851
Vee = 148.105925651994
Vecp = 0.000000000000000E+000
T = 153.939892672495
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0620 -154.26609879
-0.0667 -154.26604865
-0.0735 -154.26604743
-0.0817 -154.26633444
-0.0906 -154.26668786
-0.1045 -154.26699012
-0.1350 -154.26566965
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0661 -154.14982978 0.11626900 3.16384193
-0.0714 -154.14916765 0.11688101 3.18049546
-0.0760 -154.14937397 0.11667346 3.17484789
-0.0823 -154.14878936 0.11754508 3.19856574
-0.0909 -154.14868568 0.11800218 3.21100415
-0.1058 -154.14796739 0.11902273 3.23877485
-0.1345 -154.14745326 0.11821640 3.21683331
=========== =================== =================== ===================
* Number of unique beta determinants 3945934
* Number of unique alpha determinants 3945934
.. >>>>> [ RES MEM : 51.806164 GB ] [ VIRT MEM : 61.869362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157599.639195 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 89552682
* Number of threads for diagonalization 72
* Memory(Gb) 117.0776729248464
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1996556423 0.000000 0.181E-02 -154.0828423138 0.000000 0.275E-02
2 -154.2074538769 0.000000 0.250E-03 -154.0943869650 0.000000 0.600E-03
3 -154.2076756943 0.000000 0.238E-04 -154.0948332945 0.000000 0.484E-04
4 -154.2077147829 0.000000 0.176E-05 -154.0949194688 0.000000 0.363E-05
5 -154.2077194535 0.000000 0.501E-06 -154.0949295427 0.000000 0.950E-06
6 -154.2077204755 0.000000 0.969E-07 -154.0949315747 0.000000 0.171E-06
7 -154.2077207809 0.000000 0.307E-07 -154.0949320684 0.000000 0.466E-07
8 -154.2077208511 0.000000 0.705E-08 -154.0949321917 0.000000 0.125E-07
9 -154.2077208656 0.000000 0.127E-08 -154.0949322256 0.000000 0.341E-08
10 -154.2077208687 0.000000 0.266E-09 -154.0949322354 0.000000 0.107E-08
11 -154.2077208695 0.000000 0.585E-10 -154.0949322383 0.000000 0.297E-09
12 -154.2077208696 0.000000 0.139E-10 -154.0949322391 0.000000 0.784E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 141.219719 GB ] [ VIRT MEM : 151.278069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 569299.821260 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 51.145294 GB ] [ VIRT MEM : 61.201878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 569308.877642 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2077208696445
* S^2 of state 1 0.1033609466980400E-10
* Energy of state 2 -154.0949322390678
* S^2 of state 2 0.3077409512263368E-10
* Saved determinants 89552682
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7454997 1.341382
# Total weight 0.7454997 2.599047
.. >>>>> [ RES MEM : 50.007526 GB ] [ VIRT MEM : 52.962708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570686.854513 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 86607961
.. >>>>> [ RES MEM : 50.007526 GB ] [ VIRT MEM : 52.962708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570687.052362 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 86607961
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2077208696445
* PT2 Energy denominator -154.0949322390678
.. >>>>> [ RES MEM : 79.928997 GB ] [ VIRT MEM : 82.982246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570777.434968 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 16255399
.. >>>>> [ RES MEM : 79.928997 GB ] [ VIRT MEM : 82.982246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 570777.470129 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 16255399
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 16511444
* Number of fragmented tasks 6580
* Number of threads for PT2 72
* Memory (Gb) 47.03638831052929
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2576351266 0.889E-03 0.2729815781 0.0095350880 2443.1806
4 -154.2582563620 0.870E-03 0.2757970424 0.0096769976 2869.4229
5 -154.2584816151 0.675E-03 0.2771140162 0.0097111958 3234.6925
6 -154.2581461020 0.559E-03 0.2758573531 0.0096270422 3651.6289
7 -154.2581690457 0.489E-03 0.2766895592 0.0096075179 3948.8065
8 -154.2583422388 0.457E-03 0.2772564561 0.0096530446 4316.5845
9 -154.2583394259 0.445E-03 0.2773822274 0.0096482548 4675.2896
10 -154.2582211298 0.439E-03 0.2772245790 0.0096125015 4754.8662
11 -154.2584395148 0.439E-03 0.2783989038 0.0096511576 4810.1630
12 -154.2584205937 0.386E-03 0.2781494992 0.0096530864 5085.5716
13 -154.2583387396 0.417E-03 0.2775482319 0.0096433812 5125.7975
14 -154.2583561222 0.386E-03 0.2776586389 0.0096448134 5313.6634
15 -154.2584612537 0.376E-03 0.2781702103 0.0096661765 5459.3946
17 -154.2585054884 0.335E-03 0.2786044802 0.0096666919 5468.7192
18 -154.2583669642 0.345E-03 0.2776313080 0.0096480080 5649.2074
19 -154.2581407489 0.399E-03 0.2764098748 0.0096043721 5864.6816
20 -154.2583633525 0.442E-03 0.2774858024 0.0096518743 6129.3065
22 -154.2584901704 0.479E-03 0.2783871547 0.0096679103 6155.1328
23 -154.2584560476 0.467E-03 0.2781048275 0.0096635683 6225.0839
24 -154.2585798257 0.464E-03 0.2788838664 0.0096839968 6410.5970
26 -154.2587573951 0.477E-03 0.2794090275 0.0097315501 6502.0325
27 -154.2587477985 0.459E-03 0.2795639033 0.0097242135 6722.1261
28 -154.2587882140 0.444E-03 0.2796792145 0.0097352033 6924.7199
29 -154.2586877575 0.442E-03 0.2791696010 0.0097156574 7020.6909
30 -154.2588122867 0.449E-03 0.2797958761 0.0097406313 7215.0069
31 -154.2588063306 0.430E-03 0.2796354639 0.0097445100 7322.0980
32 -154.2587875648 0.417E-03 0.2794759811 0.0097419408 7392.9296
33 -154.2586973798 0.414E-03 0.2789957355 0.0097249157 7467.9856
34 -154.2586097649 0.419E-03 0.2786096943 0.0097069936 7584.6241
35 -154.2586706537 0.411E-03 0.2789425082 0.0097185175 7750.3120
36 -154.2587852425 0.417E-03 0.2795838567 0.0097400118 7754.9968
37 -154.2587558805 0.407E-03 0.2794683538 0.0097334256 7771.2993
38 -154.2586603773 0.409E-03 0.2789261902 0.0097159154 7836.9456
39 -154.2586298248 0.400E-03 0.2787477915 0.0097105009 7876.3435
40 -154.2586951060 0.400E-03 0.2790534191 0.0097237701 7895.9278
41 -154.2586649632 0.396E-03 0.2789083724 0.0097176138 7980.0523
42 -154.2586160675 0.390E-03 0.2786450919 0.0097083560 8069.9224
43 -154.2586135051 0.381E-03 0.2786107079 0.0097088902 8157.3713
44 -154.2585512831 0.375E-03 0.2782326682 0.0096985354 8252.2017
45 -154.2584543082 0.380E-03 0.2777063691 0.0096802430 8283.2766
47 -154.2585440153 0.367E-03 0.2782571337 0.0096958603 8348.9369
48 -154.2585718897 0.361E-03 0.2784126388 0.0097012646 8431.3259
49 -154.2585600052 0.352E-03 0.2783316749 0.0096994377 8518.3611
51 -154.2586265416 0.350E-03 0.2787341881 0.0097101300 8559.4861
52 -154.2586266626 0.348E-03 0.2787256854 0.0097103953 8587.5791
53 -154.2586360228 0.341E-03 0.2787785148 0.0097116393 8614.5319
54 -154.2586278466 0.330E-03 0.2786594315 0.0097126531 8689.4034
56 -154.2586852721 0.326E-03 0.2788551890 0.0097279421 8708.0687
58 -154.2586944154 0.319E-03 0.2788617819 0.0097309966 8767.8005
60 -154.2586942672 0.317E-03 0.2788294408 0.0097325570 8817.8640
61 -154.2587179207 0.313E-03 0.2789777699 0.0097367223 8825.7548
62 -154.2587048970 0.306E-03 0.2788963287 0.0097345513 8892.4374
65 -154.2586845420 0.297E-03 0.2787012572 0.0097334084 8901.3738
67 -154.2587046508 0.297E-03 0.2787649087 0.0097384211 8967.7137
69 -154.2586899515 0.290E-03 0.2787705243 0.0097332753 8986.7338
71 -154.2586178608 0.287E-03 0.2783325659 0.0097213466 9045.6449
74 -154.2587124623 0.294E-03 0.2787793362 0.0097408140 9154.1512
77 -154.2587792857 0.293E-03 0.2791252376 0.0097536073 9256.9015
78 -154.2587959846 0.290E-03 0.2792671633 0.0097553031 9293.0352
80 -154.2587517999 0.286E-03 0.2789650715 0.0097492188 9296.0715
81 -154.2587731566 0.283E-03 0.2791136867 0.0097521608 9324.4018
82 -154.2587630304 0.280E-03 0.2790290989 0.0097511443 9370.0461
84 -154.2587806773 0.275E-03 0.2791232133 0.0097543443 9405.3365
85 -154.2587979245 0.272E-03 0.2792444152 0.0097568100 9432.1823
86 -154.2587765999 0.270E-03 0.2791357066 0.0097525176 9463.9048
87 -154.2588011691 0.268E-03 0.2793064927 0.0097558805 9514.3617
91 -154.2587809706 0.259E-03 0.2792264114 0.0097516284 9624.0260
92 -154.2587554534 0.257E-03 0.2790712882 0.0097474082 9646.7460
95 -154.2587699693 0.251E-03 0.2791544775 0.0097497766 9697.2107
96 -154.2587469951 0.249E-03 0.2790219968 0.0097454202 9706.7621
97 -154.2586980748 0.251E-03 0.2787651070 0.0097359524 9753.4954
98 -154.2586878432 0.249E-03 0.2787614915 0.0097323450 9772.3645
100 -154.2587304482 0.245E-03 0.2790184711 0.0097396259 9801.9776
101 -154.2587468530 0.243E-03 0.2791063549 0.0097429150 9809.7115
103 -154.2586755838 0.245E-03 0.2787376601 0.0097290678 9847.4759
104 -154.2586703837 0.242E-03 0.2787186231 0.0097279239 9912.4449
105 -154.2586873124 0.240E-03 0.2788567956 0.0097296401 9973.1527
110 -154.2586129249 0.237E-03 0.2784932637 0.0097139606 9992.8847
111 -154.2586138039 0.235E-03 0.2785031041 0.0097138296 10020.5346
113 -154.2586389421 0.237E-03 0.2786109897 0.0097199380 10122.4058
117 -154.2586573250 0.237E-03 0.2785737672 0.0097277103 10166.2376
120 -154.2586761519 0.233E-03 0.2787631988 0.0097286827 10217.6850
122 -154.2586502265 0.231E-03 0.2786505278 0.0097228696 10277.2519
124 -154.2586331363 0.229E-03 0.2785595699 0.0097196542 10369.3122
125 -154.2586424603 0.227E-03 0.2785793656 0.0097227124 10432.0046
127 -154.2586444173 0.224E-03 0.2785650417 0.0097240813 10477.8415
128 -154.2586684043 0.223E-03 0.2786610047 0.0097294839 10529.6419
131 -154.2586201907 0.221E-03 0.2784310695 0.0097191578 10538.9632
134 -154.2586325136 0.218E-03 0.2785399354 0.0097201603 10572.1368
135 -154.2586338098 0.216E-03 0.2785672997 0.0097196809 10617.4110
137 -154.2586361431 0.217E-03 0.2785394383 0.0097212996 10681.3179
138 -154.2586356400 0.214E-03 0.2785498993 0.0097208076 10695.0944
139 -154.2586305906 0.212E-03 0.2785013911 0.0097205743 10702.9025
142 -154.2586326528 0.212E-03 0.2784582087 0.0097229797 10757.6322
143 -154.2586319849 0.211E-03 0.2784446304 0.0097233171 10774.7143
144 -154.2586503398 0.210E-03 0.2785870030 0.0097256130 10814.1155
146 -154.2586144518 0.209E-03 0.2784386493 0.0097174780 10824.7429
147 -154.2586243169 0.208E-03 0.2784912020 0.0097195733 10857.0036
148 -154.2586556065 0.209E-03 0.2786787315 0.0097248353 10921.1466
151 -154.2586368106 0.202E-03 0.2786315256 0.0097192445 10931.8081
152 -154.2586189962 0.202E-03 0.2785195067 0.0097164274 10987.6056
153 -154.2586066443 0.201E-03 0.2784164550 0.0097152790 11013.7031
154 -154.2586361660 0.202E-03 0.2786184355 0.0097196306 11016.8678
155 -154.2586470007 0.201E-03 0.2787019991 0.0097210026 11091.1964
156 -154.2586345567 0.200E-03 0.2786451518 0.0097182421 11095.3643
157 -154.2586484352 0.199E-03 0.2786853376 0.0097219494 11096.9390
158 -154.2586339588 0.199E-03 0.2786158888 0.0097189725 11114.7856
159 -154.2586631666 0.199E-03 0.2787869957 0.0097241416 11118.0605
160 -154.2586571451 0.198E-03 0.2787557916 0.0097231011 11199.4137
161 -154.2586571116 0.197E-03 0.2787785982 0.0097224580 11210.2480
162 -154.2586816611 0.197E-03 0.2788914678 0.0097278468 11234.2274
163 -154.2586843943 0.196E-03 0.2788896414 0.0097288402 11252.0009
165 -154.2586819172 0.194E-03 0.2788842526 0.0097280221 11295.3711
167 -154.2586824876 0.193E-03 0.2789031174 0.0097277548 11310.5304
169 -154.2586779317 0.191E-03 0.2788849119 0.0097268086 11337.0181
170 -154.2586668413 0.190E-03 0.2788184191 0.0097248938 11481.1940
173 -154.2586633076 0.188E-03 0.2787857257 0.0097246050 11498.0546
175 -154.2586933245 0.186E-03 0.2789545905 0.0097300577 11509.0342
177 -154.2587205384 0.185E-03 0.2790997431 0.0097354438 11563.0877
181 -154.2586553221 0.184E-03 0.2787307491 0.0097238094 11576.2308
182 -154.2586525673 0.183E-03 0.2787254389 0.0097230186 11596.4191
185 -154.2586521597 0.180E-03 0.2787253752 0.0097226918 11658.7649
188 -154.2586478463 0.178E-03 0.2786747059 0.0097225778 11708.0050
191 -154.2586468597 0.177E-03 0.2786622533 0.0097228382 11832.0940
196 -154.2586222983 0.174E-03 0.2785025408 0.0097189855 11833.4777
197 -154.2586206465 0.173E-03 0.2784979463 0.0097186149 11834.6197
198 -154.2586256757 0.174E-03 0.2785573071 0.0097187596 11853.8988
202 -154.2586368801 0.171E-03 0.2786430696 0.0097202424 11926.1798
203 -154.2586172545 0.171E-03 0.2785391673 0.0097163999 12013.2767
210 -154.2586008036 0.169E-03 0.2784305953 0.0097138237 12034.3977
212 -154.2586108084 0.168E-03 0.2784819509 0.0097157253 12063.9073
214 -154.2586061733 0.167E-03 0.2784295477 0.0097156742 12102.5358
218 -154.2586213577 0.166E-03 0.2785304949 0.0097181312 12107.0871
219 -154.2586348248 0.166E-03 0.2785866772 0.0097211553 12125.7536
220 -154.2586302904 0.166E-03 0.2785504012 0.0097206640 12143.6963
221 -154.2586379206 0.165E-03 0.2785954092 0.0097219656 12200.9553
224 -154.2586708466 0.164E-03 0.2787730390 0.0097284490 12205.1583
226 -154.2586669298 0.162E-03 0.2787533339 0.0097275955 12241.3503
228 -154.2586605426 0.161E-03 0.2787156964 0.0097263940 12298.5284
229 -154.2586499857 0.161E-03 0.2786561495 0.0097244409 12320.9965
232 -154.2586606867 0.161E-03 0.2787046568 0.0097268277 12364.1543
234 -154.2586767613 0.161E-03 0.2787581423 0.0097307969 12375.5462
235 -154.2586790785 0.161E-03 0.2787744807 0.0097311874 12424.0911
242 -154.2587110490 0.159E-03 0.2789696581 0.0097365607 12425.6925
244 -154.2587248011 0.159E-03 0.2790724744 0.0097383132 12449.6739
248 -154.2587534883 0.156E-03 0.2792324545 0.0097437071 12523.4378
250 -154.2587608166 0.155E-03 0.2792817915 0.0097448129 12554.7090
251 -154.2587512854 0.155E-03 0.2792300323 0.0097430513 12609.2879
256 -154.2587608505 0.153E-03 0.2793111226 0.0097439413 12618.3837
257 -154.2587499315 0.152E-03 0.2792528131 0.0097418799 12642.4445
258 -154.2587760964 0.154E-03 0.2794045571 0.0097464226 12651.5168
259 -154.2587770139 0.154E-03 0.2794052439 0.0097467364 12670.3024
263 -154.2587616682 0.151E-03 0.2793425118 0.0097433216 12700.5334
264 -154.2587501166 0.151E-03 0.2792819389 0.0097411069 12740.5677
266 -154.2587513676 0.150E-03 0.2792730532 0.0097418857 12764.5767
268 -154.2587490484 0.149E-03 0.2792463335 0.0097418063 12793.8598
270 -154.2587375608 0.148E-03 0.2791963442 0.0097393484 12828.6207
272 -154.2587304576 0.147E-03 0.2791570430 0.0097381035 12854.8670
275 -154.2587255279 0.146E-03 0.2791130885 0.0097376802 12919.8310
284 -154.2587116929 0.144E-03 0.2790942999 0.0097337917 12944.3964
288 -154.2586954905 0.143E-03 0.2790001437 0.0097308025 12996.2033
293 -154.2586773686 0.141E-03 0.2789032442 0.0097274041 13000.6085
294 -154.2586948680 0.142E-03 0.2789993245 0.0097306109 13119.4188
296 -154.2586787612 0.142E-03 0.2789566386 0.0097262675 13123.2487
297 -154.2586870610 0.142E-03 0.2790052391 0.0097276857 13128.5667
299 -154.2586810694 0.141E-03 0.2789711180 0.0097266511 13131.4927
300 -154.2586780314 0.140E-03 0.2789593066 0.0097259583 13136.0573
302 -154.2586919589 0.140E-03 0.2790310529 0.0097286756 13149.8274
303 -154.2586893270 0.140E-03 0.2790191066 0.0097281092 13155.2566
304 -154.2586930995 0.139E-03 0.2790418843 0.0097287107 13161.8866
305 -154.2586903599 0.139E-03 0.2790283319 0.0097281389 13165.6005
306 -154.2587005164 0.139E-03 0.2791078665 0.0097293918 13178.6200
307 -154.2586961361 0.138E-03 0.2790760808 0.0097288646 13219.1400
308 -154.2586974778 0.138E-03 0.2790790388 0.0097292730 13267.3315
311 -154.2586914165 0.137E-03 0.2790395645 0.0097282206 13275.8536
312 -154.2586947878 0.136E-03 0.2790665938 0.0097286531 13312.7363
316 -154.2586949904 0.133E-03 0.2791060368 0.0097275078 13333.7285
319 -154.2587166351 0.134E-03 0.2792052982 0.0097320846 13350.4566
320 -154.2587099970 0.134E-03 0.2791705143 0.0097307729 13369.2340
322 -154.2587074656 0.133E-03 0.2791516628 0.0097303666 13379.0739
325 -154.2587036822 0.132E-03 0.2791342612 0.0097295615 13410.4481
328 -154.2587383465 0.132E-03 0.2793491433 0.0097351880 13416.0339
329 -154.2587352930 0.132E-03 0.2793316149 0.0097346400 13518.9699
335 -154.2587514561 0.130E-03 0.2794383907 0.0097370801 13529.3347
347 -154.2587149772 0.128E-03 0.2791996660 0.0097313176 13533.8781
349 -154.2587273429 0.128E-03 0.2792610741 0.0097338177 13621.8450
350 -154.2587253207 0.128E-03 0.2792449396 0.0097336103 13679.1362
351 -154.2587255166 0.127E-03 0.2792547387 0.0097334468 13694.4248
361 -154.2587495918 0.126E-03 0.2793700530 0.0097385252 13720.1541
362 -154.2587499865 0.126E-03 0.2793610717 0.0097389296 13736.2572
364 -154.2587456854 0.124E-03 0.2793297511 0.0097383864 13747.4098
369 -154.2587627537 0.122E-03 0.2794115768 0.0097418478 13814.9438
374 -154.2587686130 0.121E-03 0.2794557247 0.0097426691 13817.1392
375 -154.2587614594 0.121E-03 0.2794167567 0.0097413398 13821.1952
377 -154.2587506081 0.121E-03 0.2793629617 0.0097391583 13834.5846
378 -154.2587645820 0.121E-03 0.2794365844 0.0097418249 13843.4235
379 -154.2587629207 0.121E-03 0.2794325915 0.0097413922 13856.7586
381 -154.2587501780 0.120E-03 0.2793624112 0.0097390418 13880.5494
382 -154.2587475972 0.120E-03 0.2793507191 0.0097385121 13913.5364
383 -154.2587494939 0.120E-03 0.2793622886 0.0097388643 13936.9353
386 -154.2587304757 0.120E-03 0.2792649278 0.0097351207 13960.2629
387 -154.2587388145 0.119E-03 0.2793088072 0.0097367457 13964.4774
389 -154.2587501570 0.119E-03 0.2793619176 0.0097391472 14007.1910
398 -154.2587304545 0.118E-03 0.2792547287 0.0097353860 14013.5362
403 -154.2587252607 0.117E-03 0.2792323176 0.0097342555 14029.1178
405 -154.2587176655 0.116E-03 0.2791764617 0.0097331598 14052.3130
406 -154.2587175574 0.116E-03 0.2791826758 0.0097329078 14081.4348
407 -154.2587168191 0.116E-03 0.2791822500 0.0097326669 14144.8543
412 -154.2587223365 0.114E-03 0.2792103477 0.0097337588 14150.9666
415 -154.2587128235 0.114E-03 0.2791696129 0.0097316901 14184.4258
421 -154.2587083085 0.112E-03 0.2791798223 0.0097296424 14290.6124
431 -154.2587148215 0.112E-03 0.2792223343 0.0097306681 14313.6767
432 -154.2587196038 0.112E-03 0.2792469410 0.0097315958 14326.4397
442 -154.2587389943 0.110E-03 0.2793907558 0.0097339038 14346.9096
446 -154.2587315246 0.109E-03 0.2793446951 0.0097326333 14368.9386
450 -154.2587282851 0.109E-03 0.2793407835 0.0097316638 14406.4307
457 -154.2587346259 0.108E-03 0.2793802239 0.0097326799 14420.9722
459 -154.2587424724 0.108E-03 0.2794128371 0.0097344474 14498.0482
474 -154.2587778080 0.107E-03 0.2795583593 0.0097425717 14508.6023
480 -154.2587714264 0.106E-03 0.2795286191 0.0097412264 14513.8750
481 -154.2587683379 0.106E-03 0.2795138133 0.0097405799 14519.1688
482 -154.2587586160 0.106E-03 0.2794608876 0.0097387498 14547.0929
483 -154.2587600666 0.106E-03 0.2794653602 0.0097391570 14552.1400
485 -154.2587586304 0.105E-03 0.2794606481 0.0097387459 14568.0316
487 -154.2587561387 0.105E-03 0.2794443832 0.0097383705 14608.4824
489 -154.2587457370 0.105E-03 0.2793856859 0.0097364558 14616.6037
491 -154.2587497442 0.105E-03 0.2794098648 0.0097371351 14621.6313
494 -154.2587525638 0.104E-03 0.2794289429 0.0097375538 14635.7671
496 -154.2587453629 0.104E-03 0.2793848910 0.0097363236 14644.0046
497 -154.2587479823 0.104E-03 0.2793974766 0.0097369142 14663.2052
502 -154.2587555997 0.103E-03 0.2794520451 0.0097380420 14671.9014
505 -154.2587497889 0.103E-03 0.2794131654 0.0097372069 14673.9068
513 -154.2587484608 0.102E-03 0.2794113532 0.0097367743 14700.5836
514 -154.2587459432 0.102E-03 0.2793982234 0.0097362725 14743.9413
516 -154.2587482085 0.101E-03 0.2794098561 0.0097366743 14745.6006
534 -154.2587347749 0.989E-04 0.2793352916 0.0097342308 14784.4880
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 73.042698 GB ] [ VIRT MEM : 83.621925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 585689.221260 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 70701031
.. >>>>> [ RES MEM : 73.042698 GB ] [ VIRT MEM : 83.621925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 585689.372740 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 70701031
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 71073418
* Number of fragmented tasks 10164
* Number of threads for PT2 72
* Memory (Gb) 49.72788647327572
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1424462188 0.308E-02 0.2575527260 0.0092098358 3264.9611
4 -154.1420656566 0.206E-02 0.2557140637 0.0091373785 3949.7758
5 -154.1423389900 0.158E-02 0.2568723979 0.0092058305 4456.3961
6 -154.1431380476 0.154E-02 0.2611593105 0.0093591068 5029.1355
7 -154.1432443363 0.130E-02 0.2621219580 0.0093626438 5495.3506
8 -154.1436509168 0.116E-02 0.2645799281 0.0094375271 6017.6391
9 -154.1432692234 0.109E-02 0.2624950090 0.0093680907 6531.3225
10 -154.1433326731 0.935E-03 0.2628407146 0.0093801309 6734.8477
11 -154.1431445861 0.865E-03 0.2620341499 0.0093379454 6794.0206
12 -154.1432862547 0.801E-03 0.2620904307 0.0093923136 7181.4096
13 -154.1432535403 0.743E-03 0.2619647257 0.0093853021 7327.3331
14 -154.1431782965 0.691E-03 0.2616286518 0.0093667426 7749.5087
15 -154.1430294606 0.660E-03 0.2609031980 0.0093384723 8019.7097
16 -154.1429855391 0.659E-03 0.2606529358 0.0093294873 8051.9590
17 -154.1427704770 0.656E-03 0.2594387638 0.0092881928 8168.9027
18 -154.1425489068 0.657E-03 0.2582799880 0.0092434833 8499.8178
19 -154.1424119721 0.637E-03 0.2575188255 0.0092179690 8873.7419
20 -154.1424846100 0.600E-03 0.2579002751 0.0092337770 9309.9225
21 -154.1427830040 0.645E-03 0.2595128681 0.0092892236 9435.0233
22 -154.1427366978 0.617E-03 0.2593455072 0.0092764401 9512.1906
23 -154.1425246563 0.635E-03 0.2582564008 0.0092354325 9707.8120
24 -154.1427215721 0.639E-03 0.2592260638 0.0092765151 9796.1098
25 -154.1427736473 0.615E-03 0.2596182427 0.0092828975 10039.1965
26 -154.1427057844 0.595E-03 0.2591455082 0.0092727095 10071.0902
27 -154.1425776990 0.586E-03 0.2584205134 0.0092492590 10397.2788
28 -154.1425261284 0.567E-03 0.2581964425 0.0092375579 10734.1016
29 -154.1426369833 0.564E-03 0.2588108973 0.0092574935 11125.4227
30 -154.1425863337 0.547E-03 0.2586384885 0.0092448208 11348.3107
31 -154.1425492890 0.530E-03 0.2584918310 0.0092360331 11457.4262
32 -154.1426116499 0.517E-03 0.2588866876 0.0092451247 11720.2482
33 -154.1425920290 0.501E-03 0.2587264473 0.0092430757 11870.1496
34 -154.1426152376 0.486E-03 0.2588603002 0.0092475116 12204.4462
35 -154.1425469476 0.468E-03 0.2584802717 0.0092337159 12319.8866
36 -154.1424599924 0.464E-03 0.2580878379 0.0092156954 12556.2737
38 -154.1426310210 0.460E-03 0.2591548108 0.0092448332 12888.5260
39 -154.1426016005 0.449E-03 0.2590040830 0.0092384155 12924.3258
41 -154.1424932469 0.435E-03 0.2583318409 0.0092200010 13061.0812
42 -154.1425034426 0.425E-03 0.2584332695 0.0092205220 13397.1065
43 -154.1426264856 0.437E-03 0.2588940671 0.0092506185 13706.0313
44 -154.1426973806 0.433E-03 0.2592727470 0.0092640602 13783.2539
45 -154.1428622529 0.455E-03 0.2600683939 0.0092987597 13851.1395
46 -154.1428324214 0.446E-03 0.2599586162 0.0092912096 13931.0007
47 -154.1429011900 0.442E-03 0.2603907450 0.0093021930 14233.1285
48 -154.1429882324 0.435E-03 0.2608622397 0.0093188146 14372.3061
50 -154.1429863149 0.420E-03 0.2607419639 0.0093222759 14502.2054
51 -154.1430114229 0.413E-03 0.2608793166 0.0093268355 14667.7529
52 -154.1430802022 0.410E-03 0.2613230707 0.0093383807 14865.0309
53 -154.1431803912 0.415E-03 0.2619038400 0.0093557208 14963.8112
55 -154.1432239438 0.402E-03 0.2621195250 0.0093641926 15031.8615
56 -154.1431787501 0.397E-03 0.2618378205 0.0093568287 15129.4776
58 -154.1431914519 0.404E-03 0.2618338693 0.0093618088 15191.2739
59 -154.1431215818 0.403E-03 0.2614519872 0.0093488189 15285.9497
60 -154.1431038698 0.396E-03 0.2613914149 0.0093444216 15392.8664
61 -154.1430355541 0.396E-03 0.2609756362 0.0093332007 15432.4270
62 -154.1430229150 0.389E-03 0.2608437916 0.0093326981 15476.1458
63 -154.1430356184 0.383E-03 0.2608779692 0.0093362509 15588.5431
64 -154.1431306446 0.389E-03 0.2613269829 0.0093567466 15705.0119
65 -154.1431560580 0.384E-03 0.2614528764 0.0093617205 15802.4677
67 -154.1431334591 0.372E-03 0.2613796147 0.0093557461 15815.0340
69 -154.1431313965 0.363E-03 0.2613030543 0.0093575332 15957.9549
70 -154.1431180838 0.358E-03 0.2612929034 0.0093530120 16142.7713
71 -154.1431832825 0.359E-03 0.2616840011 0.0093645119 16159.3906
72 -154.1431196869 0.360E-03 0.2613440775 0.0093524099 16179.9178
73 -154.1430518599 0.361E-03 0.2610100069 0.0093385672 16276.0027
74 -154.1430945437 0.359E-03 0.2612672590 0.0093455946 16343.0435
75 -154.1430932546 0.351E-03 0.2612543500 0.0093452527 16402.8878
76 -154.1430890191 0.346E-03 0.2612467781 0.0093437062 16438.0007
77 -154.1430537231 0.344E-03 0.2610428425 0.0093372445 16592.0918
78 -154.1430609521 0.339E-03 0.2611196069 0.0093372398 16595.9972
79 -154.1430265219 0.337E-03 0.2609490258 0.0093301586 16600.6861
80 -154.1430019148 0.333E-03 0.2608427291 0.0093246229 16758.0963
81 -154.1429698446 0.331E-03 0.2606461779 0.0093192411 16786.3843
82 -154.1429993073 0.328E-03 0.2608118553 0.0093246305 16879.5208
83 -154.1429447801 0.327E-03 0.2604926379 0.0093154227 16907.7248
84 -154.1429305165 0.323E-03 0.2603728529 0.0093140945 16938.0561
85 -154.1429003985 0.321E-03 0.2601650763 0.0093098422 17004.5742
86 -154.1429241387 0.318E-03 0.2603284280 0.0093131385 17113.0618
87 -154.1428915685 0.316E-03 0.2601518079 0.0093071520 17210.0474
89 -154.1428592981 0.312E-03 0.2599287355 0.0093023689 17306.8938
91 -154.1428940552 0.307E-03 0.2601464522 0.0093080954 17382.3236
92 -154.1429288590 0.305E-03 0.2603513154 0.0093139166 17494.8377
93 -154.1429384407 0.302E-03 0.2604101334 0.0093152927 17526.7942
94 -154.1429674391 0.299E-03 0.2606056026 0.0093192495 17567.9417
96 -154.1429462497 0.296E-03 0.2604373703 0.0093169268 17634.8368
97 -154.1429590502 0.293E-03 0.2604848613 0.0093199785 17729.0706
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510 -154.1429192380 0.117E-03 0.2606107778 0.0093005926 29243.4666
513 -154.1429303820 0.117E-03 0.2606649993 0.0093028594 29307.0316
515 -154.1429160898 0.117E-03 0.2605833446 0.0093002925 29325.9148
518 -154.1429421984 0.117E-03 0.2607363167 0.0093048402 29446.8044
530 -154.1429157836 0.115E-03 0.2606143537 0.0092992654 29499.4297
533 -154.1429201503 0.114E-03 0.2606273688 0.0093004902 29526.6526
534 -154.1429142367 0.114E-03 0.2605903914 0.0092995077 29528.4744
535 -154.1429124625 0.114E-03 0.2605765577 0.0092993349 29598.2097
540 -154.1429182440 0.114E-03 0.2606010948 0.0093006344 29627.3128
544 -154.1429173118 0.113E-03 0.2606091916 0.0093000731 29696.9508
545 -154.1429182526 0.113E-03 0.2606119398 0.0093002897 29741.7976
547 -154.1429183053 0.113E-03 0.2606066550 0.0093004108 29753.5346
548 -154.1429204516 0.113E-03 0.2606186460 0.0093007767 29790.7273
553 -154.1429022017 0.112E-03 0.2605063931 0.0092976934 29855.3349
557 -154.1429034307 0.112E-03 0.2605224303 0.0092976613 29929.5560
559 -154.1428923148 0.112E-03 0.2604568552 0.0092957264 29940.9076
560 -154.1428923667 0.111E-03 0.2604626785 0.0092955577 29943.4931
562 -154.1428793472 0.111E-03 0.2603861407 0.0092932432 29979.4676
563 -154.1428731317 0.111E-03 0.2603515141 0.0092921011 30015.8885
564 -154.1428729077 0.111E-03 0.2603615750 0.0092917924 30051.6377
567 -154.1428836539 0.111E-03 0.2604152127 0.0092939884 30083.5387
570 -154.1428931884 0.110E-03 0.2604695660 0.0092956856 30150.3556
571 -154.1428877999 0.110E-03 0.2604399934 0.0092947133 30174.4492
576 -154.1428804728 0.110E-03 0.2604028737 0.0092932152 30196.6508
577 -154.1428792508 0.109E-03 0.2603999775 0.0092929021 30292.0973
584 -154.1428696117 0.109E-03 0.2603391793 0.0092914527 30312.5745
585 -154.1428648065 0.109E-03 0.2603162356 0.0092904572 30387.3896
587 -154.1428644218 0.108E-03 0.2603116823 0.0092904796 30400.7297
591 -154.1428583161 0.108E-03 0.2602907147 0.0092890310 30418.8237
593 -154.1428546416 0.108E-03 0.2602715338 0.0092883030 30430.9148
594 -154.1428542424 0.107E-03 0.2602685132 0.0092882672 30461.4050
595 -154.1428563505 0.107E-03 0.2602800814 0.0092886466 30494.5625
599 -154.1428594393 0.107E-03 0.2603036941 0.0092891481 30497.3026
601 -154.1428600437 0.107E-03 0.2603052962 0.0092893027 30596.4541
607 -154.1428663182 0.106E-03 0.2603414596 0.0092903775 30617.2266
608 -154.1428661224 0.106E-03 0.2603501268 0.0092900878 30640.9757
611 -154.1428714632 0.106E-03 0.2603950240 0.0092906580 30643.3617
612 -154.1428724401 0.106E-03 0.2603957520 0.0092909525 30724.8547
614 -154.1428788168 0.105E-03 0.2604204844 0.0092924899 30732.9040
616 -154.1428762169 0.105E-03 0.2603989875 0.0092922644 30836.8456
624 -154.1428669053 0.105E-03 0.2603616459 0.0092901134 30838.2753
625 -154.1428608803 0.105E-03 0.2603280775 0.0092890056 30843.0019
626 -154.1428611788 0.104E-03 0.2603327871 0.0092889737 30896.4172
632 -154.1428615396 0.104E-03 0.2603441363 0.0092888244 30939.9949
637 -154.1428544904 0.103E-03 0.2603015837 0.0092875915 30949.3645
638 -154.1428584471 0.103E-03 0.2603234040 0.0092883341 30963.1269
639 -154.1428582006 0.103E-03 0.2603254580 0.0092881599 30997.1879
640 -154.1428525768 0.103E-03 0.2602927086 0.0092871604 31030.3956
642 -154.1428518081 0.103E-03 0.2602863952 0.0092870960 31043.0646
643 -154.1428473355 0.103E-03 0.2602602886 0.0092862943 31051.8708
645 -154.1428432799 0.103E-03 0.2602357998 0.0092855472 31063.1536
646 -154.1428363029 0.103E-03 0.2601938487 0.0092843501 31094.0563
648 -154.1428428016 0.103E-03 0.2602308431 0.0092855537 31097.6226
651 -154.1428494758 0.102E-03 0.2602628099 0.0092869911 31100.5923
656 -154.1428560429 0.101E-03 0.2603049189 0.0092881201 31129.0173
657 -154.1428560597 0.101E-03 0.2603064544 0.0092880810 31221.5438
661 -154.1428541286 0.100E-03 0.2602868728 0.0092880009 31224.0487
664 -154.1428539945 0.100E-03 0.2602870339 0.0092879274 31252.1312
666 -154.1428530225 0.998E-04 0.2602857631 0.0092875928 31315.0746
670 -154.1428551204 0.994E-04 0.2602997705 0.0092879800 31348.9020
672 -154.1428650756 0.993E-04 0.2603640627 0.0092895499 31350.2154
675 -154.1428492257 0.993E-04 0.2602732035 0.0092866591 31393.1277
679 -154.1428414457 0.988E-04 0.2602365393 0.0092849894 31413.0089
682 -154.1428403372 0.985E-04 0.2602314711 0.0092847526 31492.3590
689 -154.1428451662 0.980E-04 0.2602621675 0.0092855062 31563.0736
694 -154.1428491179 0.974E-04 0.2602948088 0.0092860068 31603.9867
700 -154.1428572887 0.973E-04 0.2603271934 0.0092878145 31650.1716
707 -154.1428448182 0.967E-04 0.2602781541 0.0092848834 31677.3657
709 -154.1428368266 0.966E-04 0.2602365626 0.0092833243 31702.9246
711 -154.1428335955 0.964E-04 0.2602212525 0.0092826332 31763.5089
717 -154.1428446228 0.968E-04 0.2602840235 0.0092845910 31787.2382
718 -154.1428450014 0.967E-04 0.2602872838 0.0092846392 31823.8393
720 -154.1428393193 0.965E-04 0.2602524260 0.0092836841 31844.0366
725 -154.1428498238 0.964E-04 0.2603088366 0.0092856395 31851.7407
730 -154.1428404597 0.959E-04 0.2602584460 0.0092838788 31872.4262
734 -154.1428264803 0.957E-04 0.2601784596 0.0092813485 31898.7867
735 -154.1428257351 0.956E-04 0.2601786962 0.0092810825 32085.4719
740 -154.1428325144 0.954E-04 0.2602266577 0.0092820469 32086.4919
========== ================= =========== =============== =============== =================
n_d = 126646617
Using pt2-matching weight in selection
# PT2 weight 0.7454997 1.341382
# Total weight 0.7454997 2.599047
.. >>>>> [ RES MEM : 68.214615 GB ] [ VIRT MEM : 71.206730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 618143.070474 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 86607961
.. >>>>> [ RES MEM : 68.214615 GB ] [ VIRT MEM : 71.206730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 618143.250024 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 86607961
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.9688015 1.032203
# Total weight 0.9688015 1.999986
* Correlation ratio 0.9153934750187986
Summary at N_det = 89552682
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.20772087 -154.09493224
# Excit. (au) 0.00000000 0.11278863
# Excit. (eV) 0.00000000 3.06913616
# PT2 -0.05101391 0.00009892 -0.04790077 0.00009518
# rPT2 -0.05052211 0.00009797 -0.04746025 0.00009430
#
# E+PT2 -154.25873477 0.00009892 -154.14283301 0.00009518
# E+rPT2 -154.25824298 0.00009797 -154.14239249 0.00009430
# Excit. (au) 0.00000000 0.00013989 0.11590177 0.00013727
# Excit. (eV) 0.00000000 0.00380673 3.15384898 0.00373540
# ============ ============================= =============================
N_det = 89552682
N_states = 2
N_sop = 2329736
* State 1
< S^2 > = 1.033609466980400E-011
E = -154.207720869645
Variance = 0.279335291639205
PT norm = 9.866220538799597E-002
PT2 = -5.101390526198622E-002
rPT2 = -5.052211137081287E-002
E+PT2 = -154.258734774906 +/- 9.892038494392661E-005
E+rPT2 = -154.258242981015 +/- 9.796675395296246E-005
* State 2
< S^2 > = 3.077409512263368E-011
E = -154.094932239068
Variance = 0.260238882338170
PT norm = 9.634227550018928E-002
PT2 = -4.790076795227560E-002
rPT2 = -4.746024978982352E-002
E+PT2 = -154.142833007020 +/- 9.517715497827553E-005
E+rPT2 = -154.142392488858 +/- 9.430186075626599E-005
-----
Variational Energy difference (au | eV)
Delta E = 0.112788630576688 3.06913616325221
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.115901767886398 3.15384897738560
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.115850492157676 3.15245369319327
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.736081248366
Vee = 148.603725113182
Vecp = 0.000000000000000E+000
T = 154.086063485499
State 2
---------
Vnn = 98.8385717800406
Ven = -554.985112913625
Vee = 148.085561507330
Vecp = 0.000000000000000E+000
T = 153.966047387187
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0573 -154.26822927
-0.0620 -154.26748201
-0.0667 -154.26702938
-0.0735 -154.26669293
-0.0817 -154.26667582
-0.0906 -154.26683812
-0.1045 -154.26702986
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0580 -154.14931096 0.11891831 3.23593332
-0.0661 -154.14949841 0.11798359 3.21049839
-0.0714 -154.14929470 0.11773468 3.20372516
-0.0760 -154.14936808 0.11732485 3.19257295
-0.0823 -154.14906551 0.11761031 3.20034078
-0.0909 -154.14894112 0.11789701 3.20814217
-0.1058 -154.14837727 0.11865258 3.22870253
=========== =================== =================== ===================
* Number of unique beta determinants 7421723
* Number of unique alpha determinants 7421723
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