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CBD/CBD_CIPSI/D4h/Pop/double/CBD_D4h.nofci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 18/03/2021 02:37:28
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.1.53:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000890 s ] [ CPU TIME: 0.141949 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005437 s ] [ CPU TIME: 0.399164 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.019472 s ] [ CPU TIME: 1.239135 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024696 s ] [ CPU TIME: 1.552379 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034135 s ] [ CPU TIME: 2.116543 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036881 s ] [ CPU TIME: 2.285994 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040525 s ] [ CPU TIME: 2.506147 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.043831 s ] [ CPU TIME: 2.708664 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047512 s ] [ CPU TIME: 2.945801 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048637 s ] [ CPU TIME: 3.020554 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021370 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.152865 s ] [ CPU TIME: 8.528426 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.156723 s ] [ CPU TIME: 8.777736 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.179391 s ] [ CPU TIME: 10.249148 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.063011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.193300 s ] [ CPU TIME: 11.164354 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 98.7785150000000 s
wall time : 1.69571208953857 s ( x 58.2519377018058 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072437 GB ] [ VIRT MEM : 5.165722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.778252 s ] [ CPU TIME: 103.744199 s ] <<<<< ..
Buffers : 17.57608 MB / core
77.38095 % in 3.06361198425293 s 60.1256484985352 MB
Molecular integrals provided:
Size of MO map 58.4724922180176 MB
Number of MO integrals: 3029659
cpu time : 243.446585000000 s
wall time : 3.56326889991760 s ( x 68.3211376513374 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.734360 GB ] [ VIRT MEM : 5.909088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.310244 s ] [ CPU TIME: 345.436074 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.734360 GB ] [ VIRT MEM : 5.909088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.311779 s ] [ CPU TIME: 345.545199 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.736061 GB ] [ VIRT MEM : 5.910587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.334626 s ] [ CPU TIME: 347.164326 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.736061 GB ] [ VIRT MEM : 5.910587 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.335240 s ] [ CPU TIME: 347.208244 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.739082 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.355341 s ] [ CPU TIME: 348.630400 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.739155 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.379120 s ] [ CPU TIME: 350.279900 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.739155 GB ] [ VIRT MEM : 5.913574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.379834 s ] [ CPU TIME: 350.330348 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.739155 GB ] [ VIRT MEM : 5.916561 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.380920 s ] [ CPU TIME: 350.405577 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.384060 s ] [ CPU TIME: 350.608964 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.384677 s ] [ CPU TIME: 350.651997 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.404043 s ] [ CPU TIME: 351.985431 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.750019 GB ] [ VIRT MEM : 5.934174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.404691 s ] [ CPU TIME: 352.030566 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.120461 GB ] [ VIRT MEM : 7.816826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.722354 s ] [ CPU TIME: 373.087019 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.120461 GB ] [ VIRT MEM : 7.816826 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.738515 s ] [ CPU TIME: 373.248966 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.764797 s ] [ CPU TIME: 374.040202 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.765518 s ] [ CPU TIME: 374.092237 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.769599 s ] [ CPU TIME: 374.379438 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.123138 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.785861 s ] [ CPU TIME: 375.531731 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.792071 s ] [ CPU TIME: 375.971118 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.792771 s ] [ CPU TIME: 376.020723 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.793394 s ] [ CPU TIME: 376.065189 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.794609 s ] [ CPU TIME: 376.150035 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.794886 s ] [ CPU TIME: 376.170796 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.123337 GB ] [ VIRT MEM : 7.883045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.795560 s ] [ CPU TIME: 376.216995 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.129181 GB ] [ VIRT MEM : 7.886032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.804308 s ] [ CPU TIME: 376.836627 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.129181 GB ] [ VIRT MEM : 7.886032 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.805006 s ] [ CPU TIME: 376.886033 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 1.129395 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.805896 s ] [ CPU TIME: 376.939701 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.129395 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.807220 s ] [ CPU TIME: 377.032345 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.129635 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.810482 s ] [ CPU TIME: 377.260807 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.889019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.811063 s ] [ CPU TIME: 377.301242 s ] <<<<< ..
* Energy of state 1 -153.5938829570406
* S^2 of state 1 0.000000000000000
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.857354 s ] [ CPU TIME: 380.549073 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.858269 s ] [ CPU TIME: 380.613923 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.860336 s ] [ CPU TIME: 380.760118 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.860747 s ] [ CPU TIME: 380.789369 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.129868 GB ] [ VIRT MEM : 7.895203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.861028 s ] [ CPU TIME: 380.809777 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.5938829570406
* PT2 Energy denominator 99.44981960704467
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 76
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
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.133060 GB ] [ VIRT MEM : 7.907326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.896961 s ] [ CPU TIME: 382.650961 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.133297 GB ] [ VIRT MEM : 7.907326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.172453 s ] [ CPU TIME: 395.299355 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.133938 GB ] [ VIRT MEM : 7.907326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.178590 s ] [ CPU TIME: 395.718777 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 10
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.500000 0.5000000
# Total weight 1.500000 5.0000001E+19
.. >>>>> [ RES MEM : 1.134094 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.215635 s ] [ CPU TIME: 398.261178 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 2.5000001E+19
* Correlation ratio -0.1708026360596990E-01
Summary at N_det = 10
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.59388296 99.44981961
# Excit. (au) 0.00000000 253.04370256
# Excit. (eV) 0.00000000 6885.67255806
# PT2 -0.79794539 0.00000000 0.00000000 0.00000000
# rPT2 -0.32789946 0.00000000 0.00000000 0.00000000
#
# E+PT2 -154.39182835 0.00000000 99.44981961 0.00000000
# E+rPT2 -153.92178242 0.00000000 99.44981961 0.00000000
# Excit. (au) 0.00000000 0.00000000 253.84164795 0.00000000
# Excit. (eV) 0.00000000 0.00000000 6907.38576653 0.00000000
# ============ ============================= =============================
N_det = 10
N_states = 2
N_sop = 5
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.593882957041
Variance = 1.62795686335312
PT norm = 1.19729121049482
PT2 = -0.797945388807803
rPT2 = -0.327899462428848
E+PT2 = -154.391828345848 +/- 0.000000000000000E+000
E+rPT2 = -153.921782419469 +/- 0.000000000000000E+000
* State 2
< S^2 > = 0.000000000000000E+000
E = 99.4498196070447
Variance = 0.000000000000000E+000
PT norm = 0.000000000000000E+000
PT2 = 0.000000000000000E+000
rPT2 = 0.000000000000000E+000
E+PT2 = 99.4498196070447 +/- 0.000000000000000E+000
E+rPT2 = 99.4498196070447 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 253.043702564085 6885.67255805649
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 253.841647952893 6907.38576652944
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 253.371602026514 6894.59516038711
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.134094 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.217410 s ] [ CPU TIME: 398.383736 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -556.915415233977
Vee = 150.102382170585
Vecp = 0.000000000000000E+000
T = 153.769330499306
State 2
---------
Vnn = 99.4498196070447
Ven = 0.000000000000000E+000
Vee = 0.000000000000000E+000
Vecp = 0.000000000000000E+000
T = 0.000000000000000E+000
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.135357 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.260797 s ] [ CPU TIME: 401.389168 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.135357 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.264185 s ] [ CPU TIME: 401.615861 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.135357 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.267035 s ] [ CPU TIME: 401.808045 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.135593 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.289031 s ] [ CPU TIME: 403.326831 s ] <<<<< ..
* Energy of state 1 -153.6888429161752
* S^2 of state 1 -0.3883388322647975E-17
* Energy of state 2 -153.6174708033553
* S^2 of state 2 0.2363010762463008E-17
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 0.2761695
.. >>>>> [ RES MEM : 1.135765 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.334299 s ] [ CPU TIME: 406.523448 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.135765 GB ] [ VIRT MEM : 7.907333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.334598 s ] [ CPU TIME: 406.544266 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6888429161752
* PT2 Energy denominator -153.6174708033553
.. >>>>> [ RES MEM : 1.140041 GB ] [ VIRT MEM : 7.911819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.341547 s ] [ CPU TIME: 407.042626 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.140041 GB ] [ VIRT MEM : 7.911819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.341824 s ] [ CPU TIME: 407.063949 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7014791294932365E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -154.2806934972 0.00 1.5087704156 0.2669706576 0.1889
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.142399 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.550842 s ] [ CPU TIME: 420.944293 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.142399 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.551223 s ] [ CPU TIME: 420.971906 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7014791294932365E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -154.2382009615 0.00 1.5281588882 0.3010958352 0.1918
========== ================= =========== =============== =============== =================
n_d = 14
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 0.2761695
.. >>>>> [ RES MEM : 1.142403 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.762040 s ] [ CPU TIME: 434.736422 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.142403 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.762314 s ] [ CPU TIME: 434.756552 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 2.157184 0.2607567
# Total weight 2.157184 0.2880521
* Correlation ratio 0.1607163651964352
Summary at N_det = 10
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.68884292 -153.61747080
# Excit. (au) 0.00000000 0.07137211
# Excit. (eV) 0.00000000 1.94213487
# PT2 -0.59185058 0.00000000 -0.62073016 0.00000000
# rPT2 -0.46713835 0.00000000 -0.47708258 0.00000000
#
# E+PT2 -154.28069350 0.00000000 -154.23820096 0.00000000
# E+rPT2 -154.15598127 0.00000000 -154.09455338 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.04249254 0.00000000
# Excit. (eV) 0.00000000 0.00000000 1.15628124 0.00000000
# ============ ============================= =============================
N_det = 10
N_states = 2
N_sop = 5
* State 1
< S^2 > = -3.883388322647975E-018
E = -153.688842916175
Variance = 1.50877041564876
PT norm = 0.516692033642350
PT2 = -0.591850581050658
rPT2 = -0.467138348853339
E+PT2 = -154.280693497226 +/- 0.000000000000000E+000
E+rPT2 = -154.155981265029 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.363010762463008E-018
E = -153.617470803355
Variance = 1.52815888821781
PT norm = 0.548722001765499
PT2 = -0.620730158136815
rPT2 = -0.477082580186051
E+PT2 = -154.238200961492 +/- 0.000000000000000E+000
E+rPT2 = -154.094553383541 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 7.137211281997224E-002 1.94213487107245
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.249253573381528E-002 1.15628124414780
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.142788148724776E-002 1.67153844798476
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.928371984440
Vee = 149.970460819037
Vecp = 0.000000000000000E+000
T = 153.819248642183
State 2
---------
Vnn = 99.4498196070447
Ven = -556.984904149619
Vee = 150.014781305401
Vecp = 0.000000000000000E+000
T = 153.902832433818
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3279 -153.37025779
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
0.0000 99.44981961 252.82007739 6879.58740488
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.142426 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.799637 s ] [ CPU TIME: 437.308250 s ] <<<<< ..
* Energy of state 1 -153.7040652566979
* S^2 of state 1 0.1459653130399744E-16
* Energy of state 2 -153.6221659517227
* S^2 of state 2 -0.2273392006123585E-17
* Saved determinants 17
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 2.157184 0.2607567
# Total weight 2.157184 0.2822602
.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.261599 s ] [ CPU TIME: 453.510550 s ] <<<<< ..
* Number of generators 17
.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.261882 s ] [ CPU TIME: 453.532224 s ] <<<<< ..
* Number of selectors 17
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7040652566979
* PT2 Energy denominator -153.6221659517227
.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.265765 s ] [ CPU TIME: 453.806828 s ] <<<<< ..
* Number of generators 17
.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.266040 s ] [ CPU TIME: 453.826788 s ] <<<<< ..
* Number of selectors 17
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 17
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7091729305684567E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
16 -154.2643601099 0.00 1.4705665951 0.2430372061 0.2002
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.483205 s ] [ CPU TIME: 467.930561 s ] <<<<< ..
* Number of generators 17
.. >>>>> [ RES MEM : 1.142609 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.483485 s ] [ CPU TIME: 467.937698 s ] <<<<< ..
* Number of selectors 17
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 17
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7091729305684567E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
16 -154.2341572314 0.00 1.5168963086 0.2944868932 0.2010
========== ================= =========== =============== =============== =================
n_d = 24
Using pt2-matching weight in selection
# PT2 weight 2.157184 0.2607567
# Total weight 2.157184 0.2822602
.. >>>>> [ RES MEM : 1.142727 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.702688 s ] [ CPU TIME: 482.109354 s ] <<<<< ..
* Number of generators 17
.. >>>>> [ RES MEM : 1.142727 GB ] [ VIRT MEM : 7.913345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.702966 s ] [ CPU TIME: 482.129655 s ] <<<<< ..
* Number of selectors 17
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.307295 0.5737038
# Total weight 1.307295 0.6210147
* Correlation ratio 0.1884615123280553
Summary at N_det = 17
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.70406526 -153.62216595
# Excit. (au) 0.00000000 0.08189930
# Excit. (eV) 0.00000000 2.22859447
# PT2 -0.56029485 0.00000000 -0.61199128 0.00000000
# rPT2 -0.45074665 0.00000000 -0.47276746 0.00000000
#
# E+PT2 -154.26436011 0.00000000 -154.23415723 0.00000000
# E+rPT2 -154.15481190 0.00000000 -154.09493341 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.03020288 0.00000000
# Excit. (eV) 0.00000000 0.00000000 0.82186251 0.00000000
# ============ ============================= =============================
N_det = 17
N_states = 2
N_sop = 12
* State 1
< S^2 > = 1.459653130399744E-017
E = -153.704065256698
Variance = 1.47056659511895
PT norm = 0.492988038456823
PT2 = -0.560294853200775
rPT2 = -0.450746647379959
E+PT2 = -154.264360109899 +/- 0.000000000000000E+000
E+rPT2 = -154.154811904078 +/- 0.000000000000000E+000
* State 2
< S^2 > = -2.273392006123585E-018
E = -153.622165951723
Variance = 1.51689630862869
PT norm = 0.542666465874941
PT2 = -0.611991279674910
rPT2 = -0.472767459366894
E+PT2 = -154.234157231398 +/- 0.000000000000000E+000
E+rPT2 = -154.094933411090 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 8.189930497522369E-002 2.22859447232826
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 3.020287850108827E-002 0.821862506602347
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.987849298827541E-002 1.62937742298774
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.959487290184
Vee = 149.949984376966
Vecp = 0.000000000000000E+000
T = 153.855618049475
State 2
---------
Vnn = 99.4498196070447
Ven = -556.991334738914
Vee = 150.008596064264
Vecp = 0.000000000000000E+000
T = 153.910753115882
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4671 -154.12265627
-0.3279 -153.34546968
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4771 -154.13656948 -0.01391321 -0.37859777
0.0000 99.43935303 252.78482270 6878.62807544
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.143932 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.779514 s ] [ CPU TIME: 487.506570 s ] <<<<< ..
* Energy of state 1 -153.7180584725834
* S^2 of state 1 -0.6308817188203235E-17
* Energy of state 2 -153.6339399408700
* S^2 of state 2 -0.2087518293836300E-17
* Saved determinants 45
--------------------------------------------------------------------------------
* Number of unique beta determinants 26
* Number of unique alpha determinants 26
Using pt2-matching weight in selection
# PT2 weight 1.307295 0.5737038
# Total weight 1.307295 0.6116046
.. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.825772 s ] [ CPU TIME: 490.727320 s ] <<<<< ..
* Number of generators 45
.. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.826048 s ] [ CPU TIME: 490.747505 s ] <<<<< ..
* Number of selectors 45
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7180584725834
* PT2 Energy denominator -153.6339399408700
.. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.829997 s ] [ CPU TIME: 491.026497 s ] <<<<< ..
* Number of generators 45
.. >>>>> [ RES MEM : 1.144287 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.830268 s ] [ CPU TIME: 491.045995 s ] <<<<< ..
* Number of selectors 45
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 45
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7399332337081432E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
44 -154.2556955532 0.00 1.4365770606 0.2290936223 0.3328
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.144619 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.180446 s ] [ CPU TIME: 511.818058 s ] <<<<< ..
* Number of generators 45
.. >>>>> [ RES MEM : 1.144619 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.180742 s ] [ CPU TIME: 511.837794 s ] <<<<< ..
* Number of selectors 45
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 45
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7399332337081432E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
44 -154.2235893165 0.00 1.4858960593 0.2780989649 0.2751
========== ================= =========== =============== =============== =================
n_d = 63
Using pt2-matching weight in selection
# PT2 weight 1.307295 0.5737038
# Total weight 1.307295 0.6116046
.. >>>>> [ RES MEM : 1.144791 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.474657 s ] [ CPU TIME: 529.878700 s ] <<<<< ..
* Number of generators 45
.. >>>>> [ RES MEM : 1.144791 GB ] [ VIRT MEM : 8.055756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.474943 s ] [ CPU TIME: 529.899156 s ] <<<<< ..
* Number of selectors 45
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7835072 1.276312
# Total weight 0.7835072 1.360630
* Correlation ratio 0.2133970676174762
Summary at N_det = 45
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.71805847 -153.63393994
# Excit. (au) 0.00000000 0.08411853
# Excit. (eV) 0.00000000 2.28898273
# PT2 -0.53763708 0.00000000 -0.58964938 0.00000000
# rPT2 -0.43742565 0.00000000 -0.46134876 0.00000000
#
# E+PT2 -154.25569555 0.00000000 -154.22358932 0.00000000
# E+rPT2 -154.15548413 0.00000000 -154.09528870 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.03210624 0.00000000
# Excit. (eV) 0.00000000 0.00000000 0.87365554 0.00000000
# ============ ============================= =============================
N_det = 45
N_states = 2
N_sop = 20
* State 1
< S^2 > = -6.308817188203235E-018
E = -153.718058472583
Variance = 1.43657706058050
PT norm = 0.478637255475453
PT2 = -0.537637080590270
rPT2 = -0.437425653199203
E+PT2 = -154.255695553174 +/- 0.000000000000000E+000
E+rPT2 = -154.155484125783 +/- 0.000000000000000E+000
* State 2
< S^2 > = -2.087518293836300E-018
E = -153.633939940870
Variance = 1.48589605934167
PT norm = 0.527350893538668
PT2 = -0.589649375586111
rPT2 = -0.461348762319708
E+PT2 = -154.223589316456 +/- 0.000000000000000E+000
E+rPT2 = -154.095288703190 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 8.411853171344319E-002 2.28898273133895
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 3.210623671760149E-002 0.873655541982381
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.019542259292621E-002 1.63800152016727
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.975927591028
Vee = 149.931984541201
Vecp = 0.000000000000000E+000
T = 153.876064970199
State 2
---------
Vnn = 99.4498196070447
Ven = -556.996827480644
Vee = 149.992986521578
Vecp = 0.000000000000000E+000
T = 153.920081411151
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4507 -154.17755808
-0.4671 -154.14693260
-0.3279 -153.33243064
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4728 -154.10964354 0.06791454 1.84804940
-0.4771 -154.11540637 0.03152623 0.85787282
0.0000 99.29846432 252.63089496 6874.43948651
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.145653 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.534017 s ] [ CPU TIME: 534.012073 s ] <<<<< ..
* Energy of state 1 -153.7368261611716
* S^2 of state 1 -0.4126751626962725E-17
* Energy of state 2 -153.6651561434319
* S^2 of state 2 0.2088512592785297E-17
* Saved determinants 114
--------------------------------------------------------------------------------
* Number of unique beta determinants 52
* Number of unique alpha determinants 52
Using pt2-matching weight in selection
# PT2 weight 0.7835072 1.276312
# Total weight 0.7835072 1.338934
.. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.582076 s ] [ CPU TIME: 537.322876 s ] <<<<< ..
* Number of generators 114
.. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.582359 s ] [ CPU TIME: 537.343595 s ] <<<<< ..
* Number of selectors 114
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7368261611716
* PT2 Energy denominator -153.6651561434319
.. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.586624 s ] [ CPU TIME: 537.641317 s ] <<<<< ..
* Number of generators 114
.. >>>>> [ RES MEM : 1.145802 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.586908 s ] [ CPU TIME: 537.661662 s ] <<<<< ..
* Number of selectors 114
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 114
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8157636150717735E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
111 -154.2457184366 0.00 1.4020942352 0.2066542126 0.4749
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.102698 s ] [ CPU TIME: 572.215896 s ] <<<<< ..
* Number of generators 114
.. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.102982 s ] [ CPU TIME: 572.236494 s ] <<<<< ..
* Number of selectors 114
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 114
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8157636150717735E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
110 -154.2030066682 0.00 1.4315966934 0.2302006780 0.5043
========== ================= =========== =============== =============== =================
n_d = 161
Using pt2-matching weight in selection
# PT2 weight 0.7835072 1.276312
# Total weight 0.7835072 1.338934
.. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.626835 s ] [ CPU TIME: 606.974170 s ] <<<<< ..
* Number of generators 114
.. >>>>> [ RES MEM : 1.146645 GB ] [ VIRT MEM : 8.063736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.627115 s ] [ CPU TIME: 606.994640 s ] <<<<< ..
* Number of selectors 114
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7604253 1.315053
# Total weight 0.7604253 1.379576
* Correlation ratio 0.2457847100846131
Summary at N_det = 114
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.73682616 -153.66515614
# Excit. (au) 0.00000000 0.07167002
# Excit. (eV) 0.00000000 1.95024128
# PT2 -0.50889228 0.00000000 -0.53785052 0.00000000
# rPT2 -0.42173828 0.00000000 -0.43720552 0.00000000
#
# E+PT2 -154.24571844 0.00000000 -154.20300667 0.00000000
# E+rPT2 -154.15856444 0.00000000 -154.10236166 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.04271177 0.00000000
# Excit. (eV) 0.00000000 0.00000000 1.16224687 0.00000000
# ============ ============================= =============================
N_det = 114
N_states = 2
N_sop = 34
* State 1
< S^2 > = -4.126751626962725E-018
E = -153.736826161172
Variance = 1.40209423523900
PT norm = 0.454592358660231
PT2 = -0.508892275408732
rPT2 = -0.421738282695206
E+PT2 = -154.245718436580 +/- 0.000000000000000E+000
E+rPT2 = -154.158564443867 +/- 0.000000000000000E+000
* State 2
< S^2 > = 2.088512592785297E-018
E = -153.665156143432
Variance = 1.43159669338822
PT norm = 0.479792328018071
PT2 = -0.537850524721778
rPT2 = -0.437205518034065
E+PT2 = -154.203006668154 +/- 0.000000000000000E+000
E+rPT2 = -154.102361661466 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 7.167001773970583E-002 1.95024128000472
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.271176842665925E-002 1.16224687190952
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.620278240084531E-002 1.52935620425453
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.984506292291
Vee = 149.907416089407
Vecp = 0.000000000000000E+000
T = 153.890444434668
State 2
---------
Vnn = 99.4498196070447
Ven = -556.998403942014
Vee = 149.961774999211
Vecp = 0.000000000000000E+000
T = 153.921653192326
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4374 -154.24137552
-0.4507 -154.21362886
-0.4671 -154.18096177
-0.3279 -153.34282232
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4613 -154.23044455 0.01093097 0.29744709
-0.4728 -154.19897862 0.01465024 0.39865361
-0.4771 -154.18880764 -0.00784586 -0.21349693
0.0000 98.31758603 251.66040836 6848.03119070
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.782037 s ] [ CPU TIME: 617.849131 s ] <<<<< ..
* Energy of state 1 -153.7672111585326
* S^2 of state 1 0.1333266452498590E-17
* Energy of state 2 -153.6978600455972
* S^2 of state 2 -0.1380069297157989E-17
* Saved determinants 281
--------------------------------------------------------------------------------
* Number of unique beta determinants 122
* Number of unique alpha determinants 122
Using pt2-matching weight in selection
# PT2 weight 0.7604253 1.315053
# Total weight 0.7604253 1.364872
.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.865270 s ] [ CPU TIME: 623.529551 s ] <<<<< ..
* Number of generators 281
.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.865570 s ] [ CPU TIME: 623.550721 s ] <<<<< ..
* Number of selectors 281
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7672111585326
* PT2 Energy denominator -153.6978600455972
.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.869993 s ] [ CPU TIME: 623.864027 s ] <<<<< ..
* Number of generators 281
.. >>>>> [ RES MEM : 1.189865 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.870267 s ] [ CPU TIME: 623.884195 s ] <<<<< ..
* Number of selectors 281
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 281
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9992774091660977E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
275 -154.2288127857 0.00 1.3324944857 0.1765571711 0.8959
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.788071 s ] [ CPU TIME: 686.779308 s ] <<<<< ..
* Number of generators 281
.. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.788353 s ] [ CPU TIME: 686.800012 s ] <<<<< ..
* Number of selectors 281
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 281
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9992774091660977E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
275 -154.1832880309 0.00 1.3584590929 0.1945359635 0.9534
========== ================= =========== =============== =============== =================
n_d = 397
Using pt2-matching weight in selection
# PT2 weight 0.7604253 1.315053
# Total weight 0.7604253 1.364872
.. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.758371 s ] [ CPU TIME: 753.354857 s ] <<<<< ..
* Number of generators 281
.. >>>>> [ RES MEM : 1.190639 GB ] [ VIRT MEM : 8.118637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.758686 s ] [ CPU TIME: 753.376669 s ] <<<<< ..
* Number of selectors 281
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7797214 1.282509
# Total weight 0.7797214 1.331095
* Correlation ratio 0.2995990375136289
Summary at N_det = 281
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.76721116 -153.69786005
# Excit. (au) 0.00000000 0.06935111
# Excit. (eV) 0.00000000 1.88714064
# PT2 -0.46160163 0.00000000 -0.48542799 0.00000000
# rPT2 -0.39233251 0.00000000 -0.40637369 0.00000000
#
# E+PT2 -154.22881279 0.00000000 -154.18328803 0.00000000
# E+rPT2 -154.15954367 0.00000000 -154.10423373 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.04552475 0.00000000
# Excit. (eV) 0.00000000 0.00000000 1.23879216 0.00000000
# ============ ============================= =============================
N_det = 281
N_states = 2
N_sop = 79
* State 1
< S^2 > = 1.333266452498590E-018
E = -153.767211158533
Variance = 1.33249448568990
PT norm = 0.420187066839725
PT2 = -0.461601627195984
rPT2 = -0.392332509221776
E+PT2 = -154.228812785729 +/- 0.000000000000000E+000
E+rPT2 = -154.159543667754 +/- 0.000000000000000E+000
* State 2
< S^2 > = -1.380069297157989E-018
E = -153.697860045597
Variance = 1.35845909291529
PT norm = 0.441062312435127
PT2 = -0.485427985271223
rPT2 = -0.406373688297321
E+PT2 = -154.183288030868 +/- 0.000000000000000E+000
E+rPT2 = -154.104233733895 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 6.935111293540785E-002 1.88714064160153
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 4.552475486016921E-002 1.23879216149838
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.530993385985994E-002 1.50506054846516
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -556.997728052072
Vee = 149.865883254764
Vecp = 0.000000000000000E+000
T = 153.914814031731
State 2
---------
Vnn = 99.4498196070447
Ven = -557.065295107522
Vee = 149.957447796603
Vecp = 0.000000000000000E+000
T = 153.960167658277
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4217 -154.17260850
-0.4374 -154.19238361
-0.4507 -154.19386260
-0.4671 -154.18347042
-0.3279 -153.44043312
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4372 -154.12890827 0.04370023 1.18914427
-0.4613 -154.16939508 0.02298853 0.62555014
-0.4728 -154.16810324 0.02575936 0.70094815
-0.4771 -154.16677552 0.01669490 0.45429158
0.0000 95.24145963 248.68189276 6766.98162128
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.103587 s ] [ CPU TIME: 777.262862 s ] <<<<< ..
* Energy of state 1 -153.8073015069631
* S^2 of state 1 -0.3143364906036674E-18
* Energy of state 2 -153.7411403694646
* S^2 of state 2 -0.1210123791834528E-17
* Saved determinants 683
--------------------------------------------------------------------------------
* Number of unique beta determinants 273
* Number of unique alpha determinants 273
Using pt2-matching weight in selection
# PT2 weight 0.7797214 1.282509
# Total weight 0.7797214 1.317073
.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.174540 s ] [ CPU TIME: 781.713214 s ] <<<<< ..
* Number of generators 683
.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.174832 s ] [ CPU TIME: 781.734530 s ] <<<<< ..
* Number of selectors 683
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8073015069631
* PT2 Energy denominator -153.7411403694646
.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.179414 s ] [ CPU TIME: 782.053977 s ] <<<<< ..
* Number of generators 683
.. >>>>> [ RES MEM : 1.450218 GB ] [ VIRT MEM : 8.504749 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.179717 s ] [ CPU TIME: 782.075205 s ] <<<<< ..
* Number of selectors 683
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 683
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1441027749329805E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
288 -154.2117118699 0.370E-02 1.2268341240 0.1463694903 1.0161
673 -154.2151612856 0.00 1.2371748483 0.1476701857 1.8358
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.409878 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.037318 s ] [ CPU TIME: 909.139375 s ] <<<<< ..
* Number of generators 683
.. >>>>> [ RES MEM : 1.409878 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.037618 s ] [ CPU TIME: 909.161314 s ] <<<<< ..
* Number of selectors 683
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 683
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1441027749329805E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
290 -154.1623244428 0.453E-02 1.2519951607 0.1566225499 1.0208
673 -154.1650841640 0.00 1.2567213272 0.1578852769 1.8440
========== ================= =========== =============== =============== =================
n_d = 965
Using pt2-matching weight in selection
# PT2 weight 0.7797214 1.282509
# Total weight 0.7797214 1.317073
.. >>>>> [ RES MEM : 1.409885 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.900516 s ] [ CPU TIME: 1036.282601 s ] <<<<< ..
* Number of generators 683
.. >>>>> [ RES MEM : 1.409885 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.900822 s ] [ CPU TIME: 1036.305036 s ] <<<<< ..
* Number of selectors 683
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.8171141 1.223819
# Total weight 0.8171141 1.256801
* Correlation ratio 0.3691012045032904
Summary at N_det = 683
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.80730151 -153.74114037
# Excit. (au) 0.00000000 0.06616114
# Excit. (eV) 0.00000000 1.80033695
# PT2 -0.40785978 0.00000000 -0.42394379 0.00000000
# rPT2 -0.35538065 0.00000000 -0.36613627 0.00000000
#
# E+PT2 -154.21516129 0.00000000 -154.16508416 0.00000000
# E+rPT2 -154.16268216 0.00000000 -154.10727664 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.05007712 0.00000000
# Excit. (eV) 0.00000000 0.00000000 1.36266842 0.00000000
# ============ ============================= =============================
N_det = 683
N_states = 2
N_sop = 181
* State 1
< S^2 > = -3.143364906036674E-019
E = -153.807301506963
Variance = 1.23717484825666
PT norm = 0.384278786402504
PT2 = -0.407859778657044
rPT2 = -0.355380651816573
E+PT2 = -154.215161285620 +/- 0.000000000000000E+000
E+rPT2 = -154.162682158780 +/- 0.000000000000000E+000
* State 2
< S^2 > = -1.210123791834528E-018
E = -153.741140369465
Variance = 1.25672132715810
PT norm = 0.397347803431738
PT2 = -0.423943794499808
rPT2 = -0.366136268385543
E+PT2 = -154.165084163964 +/- 0.000000000000000E+000
E+rPT2 = -154.107276637850 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 6.616113749853980E-002 1.80033695471288
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.007712165577644E-002 1.36266842003037
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.540552092958251E-002 1.50766160613316
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.191067968982
Vee = 149.929917888089
Vecp = 0.000000000000000E+000
T = 154.004028966885
State 2
---------
Vnn = 99.4498196070447
Ven = -556.820130567324
Vee = 149.727277444061
Vecp = 0.000000000000000E+000
T = 153.901893146754
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3923 -154.19286627
-0.4217 -154.18482783
-0.4374 -154.19090839
-0.4507 -154.19186022
-0.4671 -154.18688845
-0.3279 -153.65453268
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4064 -154.13496523 0.05790104 1.57556818
-0.4372 -154.13264050 0.05218733 1.42009022
-0.4613 -154.15033139 0.04057700 1.10415674
-0.4728 -154.15272312 0.03913710 1.06497507
-0.4771 -154.15342988 0.03345857 0.91045431
0.0000 87.58999226 241.24452495 6564.60045587
=========== =================== =================== ===================
* Number of unique alpha determinants 523
* Number of unique beta determinants 523
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.956307 s ] [ CPU TIME: 1040.177315 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.957178 s ] [ CPU TIME: 1040.238640 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.957746 s ] [ CPU TIME: 1040.278194 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.410950 GB ] [ VIRT MEM : 8.458683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.958020 s ] [ CPU TIME: 1040.297446 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1620
* Number of threads for diagonalization 72
* Memory(Gb) 0.3818050026893616E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8073696309 0.000050 0.267E-01 -153.7411569759 0.000012 0.287E-01
2 -153.8638555670 0.000008 0.261E-02 -153.7976681555 0.000013 0.556E-02
3 -153.8651616862 0.000005 0.163E-03 -153.7992059572 0.000003 0.338E-03
4 -153.8653263272 0.000001 0.309E-05 -153.7994935328 0.000000 0.119E-04
5 -153.8653314432 0.000000 0.101E-06 -153.7995091771 0.000000 0.801E-06
6 -153.8653315931 0.000000 0.377E-08 -153.7995100607 0.000000 0.346E-07
7 -153.8653315983 0.000000 0.191E-09 -153.7995101040 0.000000 0.114E-08
8 -153.8653315986 0.000000 0.456E-11 -153.7995101056 0.000000 0.209E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.410213 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.092827 s ] [ CPU TIME: 1049.840668 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.410213 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.093126 s ] [ CPU TIME: 1049.862663 s ] <<<<< ..
* Energy of state 1 -153.8653315985595
* S^2 of state 1 0.1371740667321804E-10
* Energy of state 2 -153.7995101055541
* S^2 of state 2 0.4514214970649598E-10
* Saved determinants 1620
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8171141 1.223819
# Total weight 0.8171141 1.247955
.. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.179752 s ] [ CPU TIME: 1054.784364 s ] <<<<< ..
* Number of generators 1620
.. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.180032 s ] [ CPU TIME: 1054.805017 s ] <<<<< ..
* Number of selectors 1620
* Number of comb teeth 73
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8653315985595
* PT2 Energy denominator -153.7995101055541
.. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.188499 s ] [ CPU TIME: 1055.410679 s ] <<<<< ..
* Number of generators 1620
.. >>>>> [ RES MEM : 1.410217 GB ] [ VIRT MEM : 8.459110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.188779 s ] [ CPU TIME: 1055.431192 s ] <<<<< ..
* Number of selectors 1620
* Number of comb teeth 56
* pt2_n_tasks_max 1
* Number of tasks 1620
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2470874562859535E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
5 -154.2004727225 0.289E-03 1.0916132840 0.1123306790 1.0337
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.260201 GB ] [ VIRT MEM : 8.306293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.508953 s ] [ CPU TIME: 1145.295766 s ] <<<<< ..
* Number of generators 1618
.. >>>>> [ RES MEM : 1.260201 GB ] [ VIRT MEM : 8.306293 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.509241 s ] [ CPU TIME: 1145.317195 s ] <<<<< ..
* Number of selectors 1618
* Number of comb teeth 58
* pt2_n_tasks_max 1
* Number of tasks 1618
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2470870636403561E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -154.1475585955 0.494E-03 1.1094317143 0.1197721738 1.0086
========== ================= =========== =============== =============== =================
n_d = 2291
Using pt2-matching weight in selection
# PT2 weight 0.8171141 1.223819
# Total weight 0.8171141 1.247955
.. >>>>> [ RES MEM : 1.170692 GB ] [ VIRT MEM : 8.215748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.747321 s ] [ CPU TIME: 1230.931521 s ] <<<<< ..
* Number of generators 1620
.. >>>>> [ RES MEM : 1.170692 GB ] [ VIRT MEM : 8.215748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.747616 s ] [ CPU TIME: 1230.953332 s ] <<<<< ..
* Number of selectors 1620
* Number of comb teeth 73
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.8251981 1.211830
# Total weight 0.8251981 1.235729
* Correlation ratio 0.4688402270281375
Summary at N_det = 1620
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.86533160 -153.79951011
# Excit. (au) 0.00000000 0.06582149
# Excit. (eV) 0.00000000 1.79109475
# PT2 -0.33513594 0.00023743 -0.34803024 0.00034714
# rPT2 -0.30129185 0.00021345 -0.31080761 0.00031001
#
# E+PT2 -154.20046754 0.00023743 -154.14754034 0.00034714
# E+rPT2 -154.16662345 0.00021345 -154.11031771 0.00031001
# Excit. (au) 0.00000000 0.00033578 0.05292719 0.00042057
# Excit. (eV) 0.00000000 0.00913699 1.44022284 0.01144425
# ============ ============================= =============================
N_det = 1620
N_states = 2
N_sop = 402
* State 1
< S^2 > = 1.371740667321804E-011
E = -153.865331598559
Variance = 1.09153825709129
PT norm = 0.335156563798083
PT2 = -0.335135936534938
rPT2 = -0.301291846806513
E+PT2 = -154.200467535094 +/- 2.374310544359515E-004
E+rPT2 = -154.166623445366 +/- 2.134538051032551E-004
* State 2
< S^2 > = 4.514214970649598E-011
E = -153.799510105554
Variance = 1.10946165377679
PT norm = 0.346065014272313
PT2 = -0.348030236566242
rPT2 = -0.310807608408386
E+PT2 = -154.147540342120 +/- 3.471372456859462E-004
E+rPT2 = -154.110317713963 +/- 3.100101249409331E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.582149300535889E-002 1.79109475369190
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.292719297405479E-002 1.44022284112805
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.630573140348361E-002 1.53215759039914
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.194370319891
Vee = 149.832557934911
Vecp = 0.000000000000000E+000
T = 154.046661179376
State 2
---------
Vnn = 99.4498196070447
Ven = -556.842086072043
Vee = 149.658463107711
Vecp = 0.000000000000000E+000
T = 153.934293251733
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3554 -154.18857767
-0.3923 -154.19001552
-0.4217 -154.18738208
-0.4374 -154.18979106
-0.4507 -154.19038897
-0.4671 -154.18802681
-0.3279 -153.91045768
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3661 -154.12740090 0.06117677 1.66470532
-0.4064 -154.13007507 0.05994045 1.63106326
-0.4372 -154.13031360 0.05706848 1.55291298
-0.4613 -154.13929068 0.05050038 1.37418582
-0.4728 -154.14185460 0.04853438 1.32068820
-0.4771 -154.14303906 0.04498775 1.22417949
0.0000 70.47825788 224.38871556 6105.93034100
=========== =================== =================== ===================
* Number of unique alpha determinants 1008
* Number of unique beta determinants 1008
.. >>>>> [ RES MEM : 1.170940 GB ] [ VIRT MEM : 8.215748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.811203 s ] [ CPU TIME: 1235.423879 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3912
* Number of threads for diagonalization 72
* Memory(Gb) 0.8290473371744156E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8653708040 0.000026 0.296E-01 -153.7995961286 0.000062 0.303E-01
2 -153.9310083424 0.000011 0.213E-02 -153.8624004589 0.000010 0.348E-02
3 -153.9323444722 0.000004 0.197E-03 -153.8637217444 0.000003 0.273E-03
4 -153.9325325758 0.000001 0.721E-05 -153.8639542640 0.000001 0.121E-04
5 -153.9325426533 0.000000 0.325E-06 -153.8639686461 0.000000 0.695E-06
6 -153.9325431396 0.000000 0.106E-07 -153.8639695435 0.000000 0.264E-07
7 -153.9325431585 0.000000 0.512E-09 -153.8639695852 0.000000 0.141E-08
8 -153.9325431594 0.000000 0.210E-10 -153.8639695871 0.000000 0.583E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.176662 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.859803 s ] [ CPU TIME: 1238.864809 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.176662 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.860109 s ] [ CPU TIME: 1238.887145 s ] <<<<< ..
* Energy of state 1 -153.9325431593651
* S^2 of state 1 0.3475665440101131E-10
* Energy of state 2 -153.8639695871344
* S^2 of state 2 0.1033399137074793E-09
* Saved determinants 3912
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8251981 1.211830
# Total weight 0.8251981 1.228495
.. >>>>> [ RES MEM : 1.176746 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.019501 s ] [ CPU TIME: 1246.920876 s ] <<<<< ..
* Number of generators 3912
.. >>>>> [ RES MEM : 1.176746 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.019808 s ] [ CPU TIME: 1246.943041 s ] <<<<< ..
* Number of selectors 3912
* Number of comb teeth 91
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9325431593651
* PT2 Energy denominator -153.8639695871344
.. >>>>> [ RES MEM : 1.177975 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.027717 s ] [ CPU TIME: 1247.501994 s ] <<<<< ..
* Number of generators 3910
.. >>>>> [ RES MEM : 1.177975 GB ] [ VIRT MEM : 8.219658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.027998 s ] [ CPU TIME: 1247.522389 s ] <<<<< ..
* Number of selectors 3910
* Number of comb teeth 80
* pt2_n_tasks_max 1
* Number of tasks 3910
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4989610500633716E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1914379570 0.332E-03 0.9294457970 0.0776748031 2.2535
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.234726 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.529834 s ] [ CPU TIME: 1420.294201 s ] <<<<< ..
* Number of generators 3910
.. >>>>> [ RES MEM : 1.234726 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.530100 s ] [ CPU TIME: 1420.315014 s ] <<<<< ..
* Number of selectors 3910
* Number of comb teeth 82
* pt2_n_tasks_max 1
* Number of tasks 3910
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4989616461098194E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1351006696 0.765E-03 0.9507275905 0.0837180738 2.1075
19 -154.1357967896 0.965E-04 0.9539466761 0.0838756119 3.2110
========== ================= =========== =============== =============== =================
n_d = 5532
Using pt2-matching weight in selection
# PT2 weight 0.8251981 1.211830
# Total weight 0.8251981 1.228495
.. >>>>> [ RES MEM : 1.236797 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.015953 s ] [ CPU TIME: 1661.193834 s ] <<<<< ..
* Number of generators 3912
.. >>>>> [ RES MEM : 1.236797 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.016244 s ] [ CPU TIME: 1661.215383 s ] <<<<< ..
* Number of selectors 3912
* Number of comb teeth 91
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.8085476 1.236786
# Total weight 0.8085476 1.253794
* Correlation ratio 0.5815958902180026
Summary at N_det = 3912
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.93254316 -153.86396959
# Excit. (au) 0.00000000 0.06857357
# Excit. (eV) 0.00000000 1.86598267
# PT2 -0.25824577 0.00020361 -0.27183057 0.00009307
# rPT2 -0.23967304 0.00018897 -0.25079483 0.00008586
#
# E+PT2 -154.19078893 0.00020361 -154.13580015 0.00009307
# E+rPT2 -154.17221620 0.00018897 -154.11476442 0.00008586
# Excit. (au) 0.00000000 0.00028795 0.05498878 0.00022387
# Excit. (eV) 0.00000000 0.00783563 1.49632142 0.00609195
# ============ ============================= =============================
N_det = 3912
N_states = 2
N_sop = 891
* State 1
< S^2 > = 3.475665440101131E-011
E = -153.932543159365
Variance = 0.927297244427192
PT norm = 0.278373757708444
PT2 = -0.258245770658600
rPT2 = -0.239673039694537
E+PT2 = -154.190788930024 +/- 2.036143406753546E-004
E+rPT2 = -154.172216199060 +/- 1.889706376627395E-004
* State 2
< S^2 > = 1.033399137074793E-010
E = -153.863969587134
Variance = 0.953959642649615
PT norm = 0.289614023300896
PT2 = -0.271830566005740
rPT2 = -0.250794828151997
E+PT2 = -154.135800153140 +/- 9.306540792324720E-005
E+rPT2 = -154.114764415286 +/- 8.586349699361416E-005
-----
Variational Energy difference (au | eV)
Delta E = 6.857357223066174E-002 1.86598267307992
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.498877688352216E-002 1.49632141859791
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.745178377318894E-002 1.56334327600291
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.204467014300
Vee = 149.741825314805
Vecp = 0.000000000000000E+000
T = 154.080278933085
State 2
---------
Vnn = 99.4498196070447
Ven = -556.885259923422
Vee = 149.596161240480
Vecp = 0.000000000000000E+000
T = 153.975309488763
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3013 -154.19396982
-0.3554 -154.19185054
-0.3923 -154.19171076
-0.4217 -154.19011424
-0.4374 -154.19105347
-0.4507 -154.19126372
-0.4671 -154.18989319
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3108 -154.13334729 0.06062254 1.64962388
-0.3661 -154.13090197 0.06094857 1.65849564
-0.4064 -154.13125846 0.06045230 1.64499149
-0.4372 -154.13116189 0.05895235 1.60417585
-0.4613 -154.13591840 0.05513507 1.50030222
-0.4728 -154.13768500 0.05357871 1.45795159
-0.4771 -154.13862641 0.05126678 1.39504067
=========== =================== =================== ===================
* Number of unique alpha determinants 2131
* Number of unique beta determinants 2131
.. >>>>> [ RES MEM : 1.238811 GB ] [ VIRT MEM : 8.278378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.086880 s ] [ CPU TIME: 1666.205270 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 9450
* Number of threads for diagonalization 72
* Memory(Gb) 0.1895250380039215E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9325452644 0.000001 0.242E-01 -153.8640000021 0.000018 0.258E-01
2 -153.9984752086 0.000003 0.160E-02 -153.9303468971 0.000004 0.224E-02
3 -153.9996131241 0.000001 0.136E-03 -153.9314786047 0.000001 0.188E-03
4 -153.9997580809 0.000000 0.657E-05 -153.9316501035 0.000000 0.806E-05
5 -153.9997673313 0.000000 0.442E-06 -153.9316600838 0.000000 0.919E-06
6 -153.9997680527 0.000000 0.161E-07 -153.9316612423 0.000000 0.503E-07
7 -153.9997680883 0.000000 0.550E-09 -153.9316613299 0.000000 0.205E-08
8 -153.9997680896 0.000000 0.210E-10 -153.9316613337 0.000000 0.114E-09
9 -153.9997680896 -0.000000 0.923E-12 -153.9316613339 0.000000 0.623E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.249905 GB ] [ VIRT MEM : 8.286839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.222438 s ] [ CPU TIME: 1675.871477 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.247101 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.223197 s ] [ CPU TIME: 1675.926609 s ] <<<<< ..
* Energy of state 1 -153.9997680896417
* S^2 of state 1 -0.4527077679972587E-11
* Energy of state 2 -153.9316613339313
* S^2 of state 2 0.7805713351887900E-11
* Saved determinants 9450
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8085476 1.236786
# Total weight 0.8085476 1.254838
.. >>>>> [ RES MEM : 1.247803 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.554381 s ] [ CPU TIME: 1691.303667 s ] <<<<< ..
* Number of generators 9442
.. >>>>> [ RES MEM : 1.247803 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.554702 s ] [ CPU TIME: 1691.325894 s ] <<<<< ..
* Number of selectors 9442
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9997680896417
* PT2 Energy denominator -153.9316613339313
.. >>>>> [ RES MEM : 1.251369 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.565372 s ] [ CPU TIME: 1692.049184 s ] <<<<< ..
* Number of generators 9435
.. >>>>> [ RES MEM : 1.251369 GB ] [ VIRT MEM : 8.282608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.565691 s ] [ CPU TIME: 1692.071207 s ] <<<<< ..
* Number of selectors 9435
* Number of comb teeth 97
* pt2_n_tasks_max 1
* Number of tasks 9435
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1107530908659101
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1881404005 0.462E-03 0.7484730094 0.0509994190 4.3784
22 -154.1876254760 0.173E-03 0.7452535033 0.0509177138 5.5435
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.282860 GB ] [ VIRT MEM : 8.293583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.457667 s ] [ CPU TIME: 2099.355205 s ] <<<<< ..
* Number of generators 9439
.. >>>>> [ RES MEM : 1.282860 GB ] [ VIRT MEM : 8.293583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.457972 s ] [ CPU TIME: 2099.377835 s ] <<<<< ..
* Number of selectors 9439
* Number of comb teeth 98
* pt2_n_tasks_max 1
* Number of tasks 9439
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1107533184066415
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1294974421 0.112E-02 0.7664568620 0.0551298672 4.5040
22 -154.1299517735 0.145E-03 0.7686736687 0.0552103505 5.5187
========== ================= =========== =============== =============== =================
n_d = 13364
Using pt2-matching weight in selection
# PT2 weight 0.8085476 1.236786
# Total weight 0.8085476 1.254838
.. >>>>> [ RES MEM : 1.290535 GB ] [ VIRT MEM : 8.301403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.391795 s ] [ CPU TIME: 2511.294686 s ] <<<<< ..
* Number of generators 9442
.. >>>>> [ RES MEM : 1.290535 GB ] [ VIRT MEM : 8.301403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.392094 s ] [ CPU TIME: 2511.316970 s ] <<<<< ..
* Number of selectors 9442
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7764459 1.287920
# Total weight 0.7764459 1.306719
* Correlation ratio 0.6913276422058122
Summary at N_det = 9450
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.99976809 -153.93166133
# Excit. (au) 0.00000000 0.06810676
# Excit. (eV) 0.00000000 1.85327994
# PT2 -0.18786816 0.00016876 -0.19832295 0.00012932
# rPT2 -0.17876589 0.00016058 -0.18794656 0.00012256
#
# E+PT2 -154.18763625 0.00016876 -154.12998428 0.00012932
# E+rPT2 -154.17853398 0.00016058 -154.11960790 0.00012256
# Excit. (au) 0.00000000 0.00023866 0.05765197 0.00021261
# Excit. (eV) 0.00000000 0.00649423 1.56879049 0.00578546
# ============ ============================= =============================
N_det = 9450
N_states = 2
N_sop = 2003
* State 1
< S^2 > = -4.527077679972587E-012
E = -153.999768089642
Variance = 0.745344840430476
PT norm = 0.225648544945478
PT2 = -0.187868157397325
rPT2 = -0.178765887196529
E+PT2 = -154.187636247039 +/- 1.687570970372270E-004
E+rPT2 = -154.178533976838 +/- 1.605807636084270E-004
* State 2
< S^2 > = 7.805713351887900E-012
E = -153.931661333931
Variance = 0.769031971510553
PT norm = 0.234966437345524
PT2 = -0.198322947809756
rPT2 = -0.187946563388149
E+PT2 = -154.129984281741 +/- 1.293244179925688E-004
E+rPT2 = -154.119607897319 +/- 1.225580811111772E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.810675571045977E-002 1.85327994358999
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.765196529802877E-002 1.56879049487559
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.892607951884088E-002 1.60346092230443
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.227704263259
Vee = 149.658340049020
Vecp = 0.000000000000000E+000
T = 154.119776517553
State 2
---------
Vnn = 99.4498196070447
Ven = -556.932280644265
Vee = 149.525808146345
Vecp = 0.000000000000000E+000
T = 154.024991556944
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2397 -154.19707701
-0.3013 -154.19577611
-0.3554 -154.19421336
-0.3923 -154.19370580
-0.4217 -154.19254251
-0.4374 -154.19286953
-0.4507 -154.19286972
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2508 -154.13409224 0.06298477 1.71390347
-0.3108 -154.13379200 0.06198411 1.68667423
-0.3661 -154.13247077 0.06174258 1.68010195
-0.4064 -154.13235473 0.06135106 1.66944813
-0.4372 -154.13214543 0.06039708 1.64348885
-0.4613 -154.13482674 0.05804279 1.57942547
-0.4728 -154.13597433 0.05689539 1.54820306
=========== =================== =================== ===================
* Number of unique alpha determinants 4414
* Number of unique beta determinants 4414
.. >>>>> [ RES MEM : 1.294720 GB ] [ VIRT MEM : 8.301403 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.487417 s ] [ CPU TIME: 2518.003112 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 22816
* Number of threads for diagonalization 72
* Memory(Gb) 0.4342287406325340E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9997863524 0.000010 0.180E-01 -153.9316708140 0.000005 0.195E-01
2 -154.0571631047 0.000003 0.923E-03 -153.9901924426 0.000002 0.101E-02
3 -154.0582577768 0.000000 0.135E-03 -153.9912669074 0.000000 0.212E-03
4 -154.0583811536 0.000000 0.662E-05 -153.9914029786 0.000000 0.744E-05
5 -154.0583909216 0.000000 0.369E-06 -153.9914140882 0.000000 0.771E-06
6 -154.0583916389 0.000000 0.155E-07 -153.9914150837 0.000000 0.453E-07
7 -154.0583916769 0.000000 0.754E-09 -153.9914151675 0.000000 0.234E-08
8 -154.0583916788 0.000000 0.396E-10 -153.9914151726 0.000000 0.152E-09
9 -154.0583916789 0.000000 0.211E-11 -153.9914151729 0.000000 0.952E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.323200 GB ] [ VIRT MEM : 8.333252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.875876 s ] [ CPU TIME: 2545.860212 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.313171 GB ] [ VIRT MEM : 8.317886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.877736 s ] [ CPU TIME: 2545.994575 s ] <<<<< ..
* Energy of state 1 -154.0583916788848
* S^2 of state 1 0.1368504886300597E-11
* Energy of state 2 -153.9914151729121
* S^2 of state 2 0.5210721774301781E-11
* Saved determinants 22816
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7764459 1.287920
# Total weight 0.7764459 1.308543
.. >>>>> [ RES MEM : 1.308159 GB ] [ VIRT MEM : 8.309879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.506312 s ] [ CPU TIME: 2576.700253 s ] <<<<< ..
* Number of generators 22800
.. >>>>> [ RES MEM : 1.308159 GB ] [ VIRT MEM : 8.309879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.506674 s ] [ CPU TIME: 2576.726489 s ] <<<<< ..
* Number of selectors 22800
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0583916788848
* PT2 Energy denominator -153.9914151729121
.. >>>>> [ RES MEM : 1.312820 GB ] [ VIRT MEM : 8.313736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.523198 s ] [ CPU TIME: 2577.895880 s ] <<<<< ..
* Number of generators 22759
.. >>>>> [ RES MEM : 1.312820 GB ] [ VIRT MEM : 8.313736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.523542 s ] [ CPU TIME: 2577.920205 s ] <<<<< ..
* Number of selectors 22759
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 23457
* Number of fragmented tasks 349
* Number of threads for PT2 72
* Memory (Gb) 0.2577069026604295
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1882931345 0.116E-02 0.5682657100 0.0319941090 3.3722
7 -154.1884214702 0.527E-03 0.5662092070 0.0321487127 4.5141
9 -154.1880782241 0.508E-03 0.5644323527 0.0320788773 5.5595
17 -154.1882489413 0.215E-03 0.5656115998 0.0320980045 6.5857
18 -154.1881716134 0.217E-03 0.5652406116 0.0320818719 7.8757
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.657234 GB ] [ VIRT MEM : 8.611061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.628163 s ] [ CPU TIME: 3147.027807 s ] <<<<< ..
* Number of generators 22775
.. >>>>> [ RES MEM : 1.657234 GB ] [ VIRT MEM : 8.611061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.628507 s ] [ CPU TIME: 3147.052676 s ] <<<<< ..
* Number of selectors 22775
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 23457
* Number of fragmented tasks 341
* Number of threads for PT2 72
* Memory (Gb) 0.2577076936140656
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1298250680 0.536E-03 0.5892038288 0.0350280842 3.3911
7 -154.1295646014 0.369E-03 0.5893662725 0.0349097262 4.4949
12 -154.1298903628 0.265E-03 0.5911931795 0.0349734954 5.8839
========== ================= =========== =============== =============== =================
n_d = 32266
Using pt2-matching weight in selection
# PT2 weight 0.7764459 1.287920
# Total weight 0.7764459 1.308543
.. >>>>> [ RES MEM : 1.680958 GB ] [ VIRT MEM : 8.634270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.031150 s ] [ CPU TIME: 3669.289818 s ] <<<<< ..
* Number of generators 22800
.. >>>>> [ RES MEM : 1.680958 GB ] [ VIRT MEM : 8.634270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.031484 s ] [ CPU TIME: 3669.314158 s ] <<<<< ..
* Number of selectors 22800
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 0.7295666 1.370677
# Total weight 0.7295666 1.392626
* Correlation ratio 0.7848028928664528
Summary at N_det = 22816
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.05839168 -153.99141517
# Excit. (au) 0.00000000 0.06697651
# Excit. (eV) 0.00000000 1.82252427
# PT2 -0.12990141 0.00023921 -0.13863617 0.00025906
# rPT2 -0.12586082 0.00023177 -0.13394472 0.00025029
#
# E+PT2 -154.18829309 0.00023921 -154.13005134 0.00025906
# E+rPT2 -154.18425250 0.00023177 -154.12535989 0.00025029
# Excit. (au) 0.00000000 0.00033830 0.05824175 0.00035261
# Excit. (eV) 0.00000000 0.00920553 1.58483947 0.00959498
# ============ ============================= =============================
N_det = 22816
N_states = 2
N_sop = 4634
* State 1
< S^2 > = 1.368504886300597E-012
E = -154.058391678885
Variance = 0.565880835237541
PT norm = 0.179174882748960
PT2 = -0.129901413778234
rPT2 = -0.125860823389228
E+PT2 = -154.188293092663 +/- 2.392120476194707E-004
E+rPT2 = -154.184252502274 +/- 2.317713441472529E-004
* State 2
< S^2 > = 5.210721774301781E-012
E = -153.991415172912
Variance = 0.591486091495356
PT norm = 0.187150327602780
PT2 = -0.138636165761226
rPT2 = -0.133944719140554
E+PT2 = -154.130051338673 +/- 2.590571512271040E-004
E+rPT2 = -154.125359892053 +/- 2.502906595255186E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.697650597274674E-002 1.82252426967335
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.824175398975481E-002 1.58483946890070
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.889261022142023E-002 1.60255017597702
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.213042638900
Vee = 149.562407603725
Vecp = 0.000000000000000E+000
T = 154.142423749245
State 2
---------
Vnn = 99.4498196070447
Ven = -556.961497119652
Vee = 149.453560007673
Vecp = 0.000000000000000E+000
T = 154.066702332022
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1788 -154.19785684
-0.2397 -154.19751263
-0.3013 -154.19669674
-0.3554 -154.19559997
-0.3923 -154.19509364
-0.4217 -154.19422361
-0.4374 -154.19430982
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1879 -154.13962698 0.05822985 1.58451567
-0.2508 -154.13714993 0.06036270 1.64255336
-0.3108 -154.13606594 0.06063080 1.64984864
-0.3661 -154.13480412 0.06079586 1.65434021
-0.4064 -154.13437693 0.06071671 1.65218639
-0.4372 -154.13402075 0.06020286 1.63820401
-0.4613 -154.13557330 0.05873652 1.59830274
=========== =================== =================== ===================
* Number of unique alpha determinants 9865
* Number of unique beta determinants 9865
.. >>>>> [ RES MEM : 1.685841 GB ] [ VIRT MEM : 8.636818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.262715 s ] [ CPU TIME: 3685.586757 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 55083
* Number of threads for diagonalization 72
* Memory(Gb) 0.1023185774683952
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0583927598 0.000001 0.104E-01 -153.9913410457 0.000029 0.114E-01
2 -154.0937876356 0.000002 0.449E-03 -154.0286909317 0.000002 0.712E-03
3 -154.0946854384 0.000002 0.501E-04 -154.0298782791 0.000000 0.128E-03
4 -154.0947651839 0.000000 0.573E-05 -154.0300680097 0.000000 0.294E-04
5 -154.0947733214 0.000000 0.906E-06 -154.0301165425 0.000000 0.353E-05
6 -154.0947743091 0.000000 0.509E-07 -154.0301227280 0.000000 0.246E-06
7 -154.0947744101 0.000000 0.331E-08 -154.0301232762 0.000000 0.207E-07
8 -154.0947744178 0.000000 0.290E-09 -154.0301233221 0.000000 0.165E-08
9 -154.0947744185 0.000000 0.261E-10 -154.0301233262 0.000000 0.156E-09
10 -154.0947744186 0.000000 0.194E-11 -154.0301233266 0.000000 0.154E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.752392 GB ] [ VIRT MEM : 8.703434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.989368 s ] [ CPU TIME: 3807.940929 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.725353 GB ] [ VIRT MEM : 8.665829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.993244 s ] [ CPU TIME: 3808.219843 s ] <<<<< ..
* Energy of state 1 -154.0947744185789
* S^2 of state 1 0.4199376716643885E-11
* Energy of state 2 -154.0301233265666
* S^2 of state 2 0.1968310116469085E-11
* Saved determinants 55083
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7295666 1.370677
# Total weight 0.7295666 1.407498
.. >>>>> [ RES MEM : 1.704388 GB ] [ VIRT MEM : 8.640190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.092836 s ] [ CPU TIME: 3853.920281 s ] <<<<< ..
* Number of generators 54976
.. >>>>> [ RES MEM : 1.704388 GB ] [ VIRT MEM : 8.640190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.093249 s ] [ CPU TIME: 3853.950881 s ] <<<<< ..
* Number of selectors 54976
* Number of comb teeth 100
* pt2_n_tasks_max 6
* PT2 Energy denominator -154.0947744185789
* PT2 Energy denominator -154.0301233265666
.. >>>>> [ RES MEM : 1.718723 GB ] [ VIRT MEM : 8.653244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.125861 s ] [ CPU TIME: 3856.291624 s ] <<<<< ..
* Number of generators 54833
.. >>>>> [ RES MEM : 1.718723 GB ] [ VIRT MEM : 8.653244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.126259 s ] [ CPU TIME: 3856.321117 s ] <<<<< ..
* Number of selectors 54833
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 61890
* Number of fragmented tasks 5481
* Number of threads for PT2 72
* Memory (Gb) 0.6123948913440108
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1893885828 0.124E-03 0.4442820932 0.0216028705 4.3975
5 -154.1893997806 0.181E-03 0.4446115513 0.0216109495 6.0450
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.531467 GB ] [ VIRT MEM : 9.360786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.402243 s ] [ CPU TIME: 4295.671552 s ] <<<<< ..
* Number of generators 54838
.. >>>>> [ RES MEM : 2.531467 GB ] [ VIRT MEM : 9.360786 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.402668 s ] [ CPU TIME: 4295.702285 s ] <<<<< ..
* Number of selectors 54838
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 62200
* Number of fragmented tasks 5770
* Number of threads for PT2 72
* Memory (Gb) 0.6123951385170221
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1322413450 0.128E-02 0.4707607591 0.0237766926 4.5555
5 -154.1320265814 0.759E-03 0.4709202630 0.0236761129 5.9559
7 -154.1322942091 0.620E-03 0.4722079831 0.0237412680 8.6666
12 -154.1320297349 0.568E-03 0.4714049826 0.0236679574 9.8779
14 -154.1319763865 0.492E-03 0.4711605528 0.0236555923 10.9616
19 -154.1319316633 0.406E-03 0.4702481664 0.0236756338 12.4005
23 -154.1320798825 0.309E-03 0.4706792371 0.0237216983 13.5857
24 -154.1320992411 0.296E-03 0.4707091594 0.0237281392 15.5396
29 -154.1319973465 0.274E-03 0.4705092187 0.0236961064 17.2205
34 -154.1318819164 0.235E-03 0.4696582909 0.0236826909 18.7498
41 -154.1319454752 0.192E-03 0.4702293017 0.0236862994 20.2445
45 -154.1319603637 0.187E-03 0.4702748112 0.0236892076 21.6947
========== ================= =========== =============== =============== =================
n_d = 77899
Using pt2-matching weight in selection
# PT2 weight 0.7295666 1.370677
# Total weight 0.7295666 1.407498
.. >>>>> [ RES MEM : 2.473118 GB ] [ VIRT MEM : 9.286503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.022796 s ] [ CPU TIME: 5898.701890 s ] <<<<< ..
* Number of generators 54976
.. >>>>> [ RES MEM : 2.473118 GB ] [ VIRT MEM : 9.286503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.023209 s ] [ CPU TIME: 5898.731947 s ] <<<<< ..
* Number of selectors 54976
* Number of comb teeth 100
* pt2_n_tasks_max 6
Using pt2-matching weight in selection
# PT2 weight 0.6942794 1.440342
# Total weight 0.6942794 1.479036
* Correlation ratio 0.8424790399322912
Summary at N_det = 55083
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.09477442 -154.03012333
# Excit. (au) 0.00000000 0.06465109
# Excit. (eV) 0.00000000 1.75924651
# PT2 -0.09462536 0.00018063 -0.10170787 0.00016910
# rPT2 -0.09262368 0.00017681 -0.09935641 0.00016519
#
# E+PT2 -154.18939978 0.00018063 -154.13183119 0.00016910
# E+rPT2 -154.18739809 0.00017681 -154.12947974 0.00016519
# Excit. (au) 0.00000000 0.00025545 0.05756859 0.00024744
# Excit. (eV) 0.00000000 0.00695127 1.56652167 0.00673308
# ============ ============================= =============================
N_det = 55083
N_states = 2
N_sop = 10101
* State 1
< S^2 > = 4.199376716643885E-012
E = -154.094774418579
Variance = 0.444611551281231
PT norm = 0.147006630906946
PT2 = -9.462536197399586E-002
rPT2 = -9.262367637844170E-002
E+PT2 = -154.189399780553 +/- 1.806335212981162E-004
E+rPT2 = -154.187398094957 +/- 1.768124366532191E-004
* State 2
< S^2 > = 1.968310116469085E-012
E = -154.030123326567
Variance = 0.469536710011509
PT norm = 0.153840489777247
PT2 = -0.101707866573917
rPT2 = -9.935640875175530E-002
E+PT2 = -154.131831193140 +/- 1.691038235461366E-004
E+rPT2 = -154.129479735318 +/- 1.651941897879057E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.465109201226937E-002 1.75924650803956
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.756858741234809E-002 1.56652166615721
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.791835963896119E-002 1.57603945694970
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.224954274835
Vee = 149.510140134015
Vecp = 0.000000000000000E+000
T = 154.170220115197
State 2
---------
Vnn = 99.4498196070447
Ven = -556.987044637966
Vee = 149.400607426806
Vecp = 0.000000000000000E+000
T = 154.106494277549
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1259 -154.19616408
-0.1788 -154.19708382
-0.2397 -154.19715485
-0.3013 -154.19672117
-0.3554 -154.19598324
-0.3923 -154.19559026
-0.4217 -154.19494034
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1339 -154.14131416 0.05484992 1.49254289
-0.1879 -154.14040223 0.05668158 1.54238503
-0.2508 -154.13862014 0.05853470 1.59281098
-0.3108 -154.13756025 0.05916091 1.60985107
-0.3661 -154.13644678 0.05953646 1.62007016
-0.4064 -154.13594807 0.05964220 1.62294751
-0.4372 -154.13555579 0.05938455 1.61593654
=========== =================== =================== ===================
* Number of unique beta determinants 22071
* Number of unique alpha determinants 22071
.. >>>>> [ RES MEM : 2.465076 GB ] [ VIRT MEM : 9.269772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.852954 s ] [ CPU TIME: 5957.941565 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 132973
* Number of threads for diagonalization 72
* Memory(Gb) 0.2416749745607376
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0947750024 0.000000 0.453E-02 -154.0301178574 0.000002 0.558E-02
2 -154.1102745034 0.000001 0.365E-03 -154.0489893572 0.000001 0.865E-03
3 -154.1107970252 0.000002 0.756E-04 -154.0498658137 0.000000 0.231E-03
4 -154.1108873580 0.000001 0.754E-05 -154.0501554558 0.000000 0.594E-04
5 -154.1109017445 0.000000 0.521E-06 -154.0502649572 0.000000 0.538E-05
6 -154.1109030352 0.000000 0.707E-07 -154.0502773710 0.000000 0.712E-06
7 -154.1109032123 0.000000 0.128E-07 -154.0502787966 0.000000 0.104E-06
8 -154.1109032442 0.000000 0.220E-08 -154.0502790118 0.000000 0.151E-07
9 -154.1109032500 0.000000 0.324E-09 -154.0502790471 0.000000 0.243E-08
10 -154.1109032508 0.000000 0.440E-10 -154.0502790530 0.000000 0.412E-09
11 -154.1109032509 0.000000 0.523E-11 -154.0502790539 0.000000 0.625E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.625729 GB ] [ VIRT MEM : 9.449162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.110604 s ] [ CPU TIME: 6404.147561 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.554455 GB ] [ VIRT MEM : 9.359798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 93.119963 s ] [ CPU TIME: 6404.822477 s ] <<<<< ..
* Energy of state 1 -154.1109032509282
* S^2 of state 1 0.1385614534592444E-10
* Energy of state 2 -154.0502790539064
* S^2 of state 2 0.3987940098683030E-11
* Saved determinants 132973
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6942794 1.440342
# Total weight 0.6942794 1.500689
.. >>>>> [ RES MEM : 2.320705 GB ] [ VIRT MEM : 9.121307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.318338 s ] [ CPU TIME: 6464.562151 s ] <<<<< ..
* Number of generators 132499
.. >>>>> [ RES MEM : 2.320705 GB ] [ VIRT MEM : 9.121307 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.318958 s ] [ CPU TIME: 6464.606454 s ] <<<<< ..
* Number of selectors 132499
* Number of comb teeth 100
* pt2_n_tasks_max 14
* PT2 Energy denominator -154.1109032509282
* PT2 Energy denominator -154.0502790539064
.. >>>>> [ RES MEM : 2.355904 GB ] [ VIRT MEM : 9.155746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.407868 s ] [ CPU TIME: 6470.902660 s ] <<<<< ..
* Number of generators 131669
.. >>>>> [ RES MEM : 2.355904 GB ] [ VIRT MEM : 9.155746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.408447 s ] [ CPU TIME: 6470.944414 s ] <<<<< ..
* Number of selectors 131669
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 148743
* Number of fragmented tasks 6315
* Number of threads for PT2 72
* Memory (Gb) 1.468583627156913
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1925491598 0.144E-02 0.4042613984 0.0175850532 9.4465
4 -154.1920485106 0.105E-02 0.4004177818 0.0175223996 10.7415
5 -154.1921261998 0.807E-03 0.4007407133 0.0175431228 14.0064
9 -154.1914998610 0.691E-03 0.3966764934 0.0174361890 15.9324
12 -154.1912017969 0.606E-03 0.3946981978 0.0173917286 17.4014
14 -154.1911805712 0.546E-03 0.3945331294 0.0173874776 18.7454
15 -154.1911828698 0.480E-03 0.3941590900 0.0174037552 20.2084
18 -154.1911751849 0.444E-03 0.3944515299 0.0173935725 23.1454
24 -154.1912728394 0.349E-03 0.3954849798 0.0173967853 24.3424
25 -154.1913161649 0.337E-03 0.3957628996 0.0174036803 25.5974
27 -154.1912173845 0.320E-03 0.3952246705 0.0173860466 28.6547
32 -154.1912905232 0.287E-03 0.3958141605 0.0173950520 29.9144
34 -154.1912321988 0.263E-03 0.3956235147 0.0173815619 31.9154
41 -154.1914067178 0.255E-03 0.3964875324 0.0174160350 33.4043
42 -154.1914129116 0.249E-03 0.3965252273 0.0174173425 34.4361
47 -154.1913091144 0.223E-03 0.3958666545 0.0174014373 36.8094
50 -154.1913099250 0.210E-03 0.3958551349 0.0174022461 37.9594
53 -154.1913191546 0.205E-03 0.3958577153 0.0174048856 38.9823
56 -154.1913905713 0.204E-03 0.3963254850 0.0174157543 40.0904
62 -154.1913596374 0.183E-03 0.3960934430 0.0174127704 41.5024
71 -154.1913591146 0.152E-03 0.3961300521 0.0174113591 43.1274
74 -154.1913847010 0.149E-03 0.3962995313 0.0174151240 44.5489
77 -154.1913612003 0.137E-03 0.3962202003 0.0174094892 45.7944
81 -154.1913636481 0.128E-03 0.3962516562 0.0174092298 47.5868
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.045952 GB ] [ VIRT MEM : 9.589531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.540265 s ] [ CPU TIME: 9879.683829 s ] <<<<< ..
* Number of generators 131848
.. >>>>> [ RES MEM : 3.045952 GB ] [ VIRT MEM : 9.589531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.540875 s ] [ CPU TIME: 9879.727498 s ] <<<<< ..
* Number of selectors 131848
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 150960
* Number of fragmented tasks 7180
* Number of threads for PT2 72
* Memory (Gb) 1.468592475950718
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1334190971 0.203E-02 0.4047873400 0.0182336491 10.0075
4 -154.1335750244 0.133E-02 0.4052834623 0.0182790535 11.7321
6 -154.1336827992 0.881E-03 0.4063816489 0.0182632960 13.1085
7 -154.1335930950 0.743E-03 0.4062542340 0.0182340622 14.2385
8 -154.1335604192 0.672E-03 0.4064654425 0.0182059514 15.9880
9 -154.1332126056 0.690E-03 0.4040348196 0.0181630012 16.9918
14 -154.1330828471 0.447E-03 0.4035004949 0.0181300264 19.5885
15 -154.1333453003 0.488E-03 0.4052883770 0.0181646568 22.8304
24 -154.1332857380 0.394E-03 0.4054339302 0.0181313532 24.4780
27 -154.1331971665 0.355E-03 0.4049341350 0.0181155678 26.7457
28 -154.1332935151 0.347E-03 0.4054346444 0.0181339128 29.6895
33 -154.1333812612 0.306E-03 0.4057248595 0.0181595089 31.7265
39 -154.1334512411 0.278E-03 0.4063460375 0.0181660945 34.7465
42 -154.1333949435 0.260E-03 0.4059872685 0.0181584402 36.3475
47 -154.1333989327 0.236E-03 0.4058605034 0.0181624680 38.1645
53 -154.1335041057 0.220E-03 0.4065000861 0.0181783049 39.4835
58 -154.1334464236 0.217E-03 0.4060073423 0.0181742348 40.5546
61 -154.1334813723 0.212E-03 0.4061627259 0.0181820922 42.9743
71 -154.1334132514 0.186E-03 0.4057861516 0.0181694889 44.3502
74 -154.1333779535 0.179E-03 0.4055172247 0.0181654260 45.8296
80 -154.1334642350 0.167E-03 0.4060707379 0.0181790227 47.3355
86 -154.1335765467 0.159E-03 0.4066808984 0.0182005678 48.9925
92 -154.1335894169 0.145E-03 0.4067723130 0.0182021365 50.2066
97 -154.1335666490 0.135E-03 0.4065889967 0.0181995452 51.3761
104 -154.1335676026 0.129E-03 0.4065560309 0.0182008570 53.7083
========== ================= =========== =============== =============== =================
n_d = 188052
Using pt2-matching weight in selection
# PT2 weight 0.6942794 1.440342
# Total weight 0.6942794 1.500689
.. >>>>> [ RES MEM : 2.865425 GB ] [ VIRT MEM : 9.359612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.861799 s ] [ CPU TIME: 13734.846366 s ] <<<<< ..
* Number of generators 132499
.. >>>>> [ RES MEM : 2.865425 GB ] [ VIRT MEM : 9.359612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.862339 s ] [ CPU TIME: 13734.885744 s ] <<<<< ..
* Number of selectors 132499
* Number of comb teeth 100
* pt2_n_tasks_max 14
Using pt2-matching weight in selection
# PT2 weight 0.7186932 1.391414
# Total weight 0.7186932 1.449711
* Correlation ratio 0.8660967770684799
Summary at N_det = 132973
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.11090325 -154.05027905
# Excit. (au) 0.00000000 0.06062420
# Excit. (eV) 0.00000000 1.64966907
# PT2 -0.08045953 0.00012667 -0.08320503 0.00013464
# rPT2 -0.07908278 0.00012450 -0.08171913 0.00013223
#
# E+PT2 -154.19136278 0.00012667 -154.13348408 0.00013464
# E+rPT2 -154.18998603 0.00012450 -154.13199819 0.00013223
# Excit. (au) 0.00000000 0.00017914 0.05787870 0.00018486
# Excit. (eV) 0.00000000 0.00487452 1.57496027 0.00503019
# ============ ============================= =============================
N_det = 132973
N_states = 2
N_sop = 20421
* State 1
< S^2 > = 1.385614534592444E-011
E = -154.110903250928
Variance = 0.396226956185468
PT norm = 0.131943345596544
PT2 = -8.045953252466495E-002
rPT2 = -7.908277679034753E-002
E+PT2 = -154.191362783453 +/- 1.266676892302306E-004
E+rPT2 = -154.189986027719 +/- 1.245002584482161E-004
* State 2
< S^2 > = 3.987940098683030E-012
E = -154.050279053906
Variance = 0.406154496410950
PT norm = 0.134844274151605
PT2 = -8.320502933585279E-002
rPT2 = -8.171913213193420E-002
E+PT2 = -154.133484083242 +/- 1.346368865697748E-004
E+rPT2 = -154.131998186038 +/- 1.322325057902090E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.062419702180932E-002 1.64966907122126
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.787870021062148E-002 1.57496026851458
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.798784168024440E-002 1.57793016033450
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.214222144231
Vee = 149.470689396062
Vecp = 0.000000000000000E+000
T = 154.182809890196
State 2
---------
Vnn = 99.4498196070447
Ven = -557.008531278015
Vee = 149.367472310428
Vecp = 0.000000000000000E+000
T = 154.140960306637
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0926 -154.20510030
-0.1259 -154.19884802
-0.1788 -154.19822205
-0.2397 -154.19791671
-0.3013 -154.19742196
-0.3554 -154.19674967
-0.3923 -154.19636887
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0994 -154.14366697 0.06143333 1.67168678
-0.1339 -154.14217688 0.05667113 1.54210069
-0.1879 -154.14113078 0.05709127 1.55353310
-0.2508 -154.13960003 0.05831669 1.58687849
-0.3108 -154.13860297 0.05881899 1.60054694
-0.3661 -154.13760223 0.05914743 1.60948431
-0.4064 -154.13709910 0.05926977 1.61281328
=========== =================== =================== ===================
* Number of unique beta determinants 46805
* Number of unique alpha determinants 46805
.. >>>>> [ RES MEM : 2.699203 GB ] [ VIRT MEM : 9.188118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 199.754154 s ] [ CPU TIME: 13870.358504 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 320523
* Number of threads for diagonalization 72
* Memory(Gb) 0.5634724870324135
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1107843089 0.000084 0.257E-02 -154.0501597582 0.000053 0.299E-02
2 -154.1196931548 0.000007 0.271E-03 -154.0607274461 0.000003 0.439E-03
3 -154.1199686294 0.000002 0.423E-04 -154.0610816888 0.000001 0.760E-04
4 -154.1200297060 0.000001 0.344E-05 -154.0611901294 0.000000 0.128E-04
5 -154.1200384016 0.000000 0.338E-06 -154.0612210751 0.000000 0.241E-05
6 -154.1200392426 0.000000 0.394E-07 -154.0612262840 0.000000 0.397E-06
7 -154.1200393458 0.000000 0.691E-08 -154.0612270346 0.000000 0.513E-07
8 -154.1200393621 0.000000 0.145E-08 -154.0612271424 0.000000 0.710E-08
9 -154.1200393656 0.000000 0.317E-09 -154.0612271605 0.000000 0.174E-08
10 -154.1200393665 0.000000 0.563E-10 -154.0612271644 0.000000 0.322E-09
11 -154.1200393666 0.000000 0.750E-11 -154.0612271652 0.000000 0.531E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.155399 GB ] [ VIRT MEM : 9.690113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.755326 s ] [ CPU TIME: 15106.059071 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.840328 GB ] [ VIRT MEM : 9.331215 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.835172 s ] [ CPU TIME: 15111.794319 s ] <<<<< ..
* Energy of state 1 -154.1200393666070
* S^2 of state 1 0.8153628930441003E-11
* Energy of state 2 -154.0612271652188
* S^2 of state 2 0.5630354338343360E-11
* Saved determinants 320523
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7186932 1.391414
# Total weight 0.7186932 1.460661
.. >>>>> [ RES MEM : 2.786518 GB ] [ VIRT MEM : 9.272598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.809364 s ] [ CPU TIME: 15202.546579 s ] <<<<< ..
* Number of generators 318639
.. >>>>> [ RES MEM : 2.786518 GB ] [ VIRT MEM : 9.272598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 222.810426 s ] [ CPU TIME: 15202.623313 s ] <<<<< ..
* Number of selectors 318639
* Number of comb teeth 100
* pt2_n_tasks_max 32
* PT2 Energy denominator -154.1200393666070
* PT2 Energy denominator -154.0612271652188
.. >>>>> [ RES MEM : 2.901093 GB ] [ VIRT MEM : 9.389111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.050693 s ] [ CPU TIME: 15219.879137 s ] <<<<< ..
* Number of generators 316038
.. >>>>> [ RES MEM : 2.901093 GB ] [ VIRT MEM : 9.389111 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 223.051712 s ] [ CPU TIME: 15219.952854 s ] <<<<< ..
* Number of selectors 316038
* Number of comb teeth 100
* pt2_n_tasks_max 32
* Number of tasks 353913
* Number of fragmented tasks 6735
* Number of threads for PT2 72
* Memory (Gb) 3.530105472579598
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1923696647 0.913E-03 0.3674207499 0.0150895110 19.1779
4 -154.1922003832 0.628E-03 0.3661533629 0.0150661298 24.0341
6 -154.1919350013 0.435E-03 0.3654306129 0.0149900639 25.7753
8 -154.1913124676 0.553E-03 0.3623670075 0.0148610849 30.9429
9 -154.1916437204 0.590E-03 0.3646239465 0.0149093115 32.4012
12 -154.1919198470 0.574E-03 0.3667971757 0.0149446074 33.8619
14 -154.1917496989 0.507E-03 0.3657319260 0.0149195347 36.9509
15 -154.1919008614 0.496E-03 0.3664711790 0.0149517366 38.7629
18 -154.1921102217 0.438E-03 0.3676834200 0.0149871663 41.2599
20 -154.1921355584 0.388E-03 0.3678169152 0.0149903322 44.3015
24 -154.1922198906 0.351E-03 0.3683402088 0.0149986839 45.5169
27 -154.1921515316 0.323E-03 0.3679472460 0.0149848537 48.1909
28 -154.1921167155 0.305E-03 0.3675075654 0.0149875447 50.9020
30 -154.1921768880 0.292E-03 0.3676351312 0.0150061907 53.4741
34 -154.1921868477 0.257E-03 0.3675967404 0.0150123588 60.8289
41 -154.1921367662 0.244E-03 0.3671924077 0.0150072716 63.3799
43 -154.1921772817 0.240E-03 0.3674309167 0.0150144600 65.2643
47 -154.1921945621 0.226E-03 0.3675940627 0.0150145518 68.6860
53 -154.1921336837 0.219E-03 0.3673144518 0.0150027649 71.6911
55 -154.1920627547 0.217E-03 0.3669396219 0.0149886338 74.8590
62 -154.1919975785 0.222E-03 0.3665544344 0.0149771161 76.0030
71 -154.1921142618 0.196E-03 0.3670853159 0.0150014809 77.6612
75 -154.1921615454 0.184E-03 0.3673987524 0.0150077833 79.7899
80 -154.1922464329 0.175E-03 0.3678923434 0.0150219955 83.0839
82 -154.1923012193 0.165E-03 0.3682510706 0.0150303224 85.4239
87 -154.1923223538 0.157E-03 0.3683366971 0.0150356525 88.3009
95 -154.1922970599 0.147E-03 0.3682370767 0.0150292350 89.6289
103 -154.1922771189 0.146E-03 0.3682640271 0.0150212066 91.2901
104 -154.1923187655 0.151E-03 0.3684965419 0.0150287773 92.2989
109 -154.1923419149 0.147E-03 0.3685915876 0.0150343986 93.6499
114 -154.1923312005 0.143E-03 0.3685041258 0.0150333126 96.1189
115 -154.1923227177 0.142E-03 0.3684575050 0.0150317813 98.3600
124 -154.1922980132 0.133E-03 0.3682348878 0.0150289992 99.9409
126 -154.1922840434 0.124E-03 0.3681232530 0.0150274909 102.4664
136 -154.1922730131 0.116E-03 0.3680344443 0.0150266685 103.6233
138 -154.1922569051 0.112E-03 0.3679201111 0.0150247163 104.7594
144 -154.1922780865 0.112E-03 0.3680649266 0.0150282892 106.5543
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.665440 GB ] [ VIRT MEM : 10.098495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.911051 s ] [ CPU TIME: 22945.980613 s ] <<<<< ..
* Number of generators 316837
.. >>>>> [ RES MEM : 3.665440 GB ] [ VIRT MEM : 10.098495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 331.912099 s ] [ CPU TIME: 22946.055342 s ] <<<<< ..
* Number of selectors 316837
* Number of comb teeth 100
* pt2_n_tasks_max 32
* Number of tasks 360477
* Number of fragmented tasks 7940
* Number of threads for PT2 72
* Memory (Gb) 3.530144970826805
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1349311814 0.655E-03 0.3740835662 0.0154170842 19.0759
4 -154.1346717379 0.499E-03 0.3734963491 0.0153488067 24.1971
6 -154.1348608915 0.369E-03 0.3747607894 0.0153719691 26.5708
7 -154.1344598118 0.520E-03 0.3713306195 0.0153414264 27.6634
8 -154.1337941816 0.786E-03 0.3680082359 0.0152030818 30.1148
9 -154.1335334730 0.747E-03 0.3661188149 0.0151729653 33.7578
14 -154.1337208520 0.562E-03 0.3673493076 0.0152012829 38.8785
18 -154.1340639866 0.577E-03 0.3691282933 0.0152695497 41.0328
19 -154.1339562015 0.556E-03 0.3687312006 0.0152411852 42.7158
21 -154.1338049883 0.507E-03 0.3680739291 0.0152111759 44.3022
22 -154.1338511280 0.486E-03 0.3683116904 0.0152194450 45.4038
24 -154.1338183981 0.453E-03 0.3679437517 0.0152178556 46.6928
27 -154.1337750147 0.423E-03 0.3677586055 0.0152075491 49.5090
28 -154.1338629448 0.417E-03 0.3680500918 0.0152310626 53.4538
30 -154.1337658725 0.395E-03 0.3674639104 0.0152131251 55.9939
33 -154.1338629501 0.359E-03 0.3682471021 0.0152209617 57.0085
34 -154.1339106683 0.335E-03 0.3685972156 0.0152261923 58.1133
36 -154.1338691234 0.305E-03 0.3682452869 0.0152227251 60.8128
39 -154.1338612979 0.282E-03 0.3681276697 0.0152224422 62.3148
41 -154.1339487954 0.275E-03 0.3686624183 0.0152381094 64.6089
43 -154.1339572250 0.284E-03 0.3686152026 0.0152427893 66.2678
47 -154.1340257364 0.264E-03 0.3691127866 0.0152504371 67.6058
48 -154.1340227879 0.258E-03 0.3691356975 0.0152482580 69.0329
52 -154.1340038979 0.232E-03 0.3689558200 0.0152459036 71.3789
54 -154.1340116737 0.224E-03 0.3689774065 0.0152487051 73.1948
55 -154.1339760332 0.223E-03 0.3687672371 0.0152419841 76.1518
62 -154.1339984292 0.197E-03 0.3687661716 0.0152510253 78.2999
71 -154.1340507691 0.176E-03 0.3691055655 0.0152616458 81.8788
79 -154.1341479101 0.169E-03 0.3693867293 0.0152874650 83.9298
80 -154.1341526908 0.167E-03 0.3694392940 0.0152873949 85.0762
82 -154.1341414869 0.164E-03 0.3694158090 0.0152840410 86.1678
86 -154.1342401337 0.167E-03 0.3698586355 0.0153057902 87.9928
91 -154.1342766102 0.161E-03 0.3701514665 0.0153091583 91.1798
100 -154.1342315465 0.157E-03 0.3697958126 0.0153042107 94.0028
105 -154.1342079534 0.151E-03 0.3696725980 0.0152991641 95.4720
107 -154.1342007672 0.148E-03 0.3696602583 0.0152971417 96.9248
113 -154.1341642123 0.146E-03 0.3694271041 0.0152908025 98.6551
116 -154.1341886102 0.147E-03 0.3695834692 0.0152937840 100.5218
123 -154.1342466521 0.146E-03 0.3698395869 0.0153062934 102.2268
127 -154.1342045325 0.148E-03 0.3695823980 0.0152991559 104.6888
134 -154.1341882095 0.137E-03 0.3693893719 0.0153000999 106.6868
135 -154.1341666147 0.138E-03 0.3692654263 0.0152961014 107.8258
139 -154.1341312400 0.135E-03 0.3691006548 0.0152882425 109.1598
145 -154.1341197081 0.131E-03 0.3690379114 0.0152857885 115.4826
158 -154.1341173619 0.125E-03 0.3689707040 0.0152864351 116.7007
159 -154.1341142324 0.124E-03 0.3689583304 0.0152855808 117.8497
162 -154.1341124669 0.119E-03 0.3689848837 0.0152841689 121.6516
========== ================= =========== =============== =============== =================
n_d = 453287
Using pt2-matching weight in selection
# PT2 weight 0.7186932 1.391414
# Total weight 0.7186932 1.460661
.. >>>>> [ RES MEM : 3.609577 GB ] [ VIRT MEM : 9.960548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.992202 s ] [ CPU TIME: 31693.940976 s ] <<<<< ..
* Number of generators 318639
.. >>>>> [ RES MEM : 3.609577 GB ] [ VIRT MEM : 9.960548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.993211 s ] [ CPU TIME: 31694.013008 s ] <<<<< ..
* Number of selectors 318639
* Number of comb teeth 100
* pt2_n_tasks_max 32
Using pt2-matching weight in selection
# PT2 weight 0.7990258 1.251524
# Total weight 0.7990258 1.313809
* Correlation ratio 0.8798076962020277
Summary at N_det = 320523
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12003937 -154.06122717
# Excit. (au) 0.00000000 0.05881220
# Excit. (eV) 0.00000000 1.60036214
# PT2 -0.07219541 0.00011078 -0.07288530 0.00011918
# rPT2 -0.07112703 0.00010914 -0.07178808 0.00011739
#
# E+PT2 -154.19223477 0.00011078 -154.13411247 0.00011918
# E+rPT2 -154.19116639 0.00010914 -154.13301525 0.00011739
# Excit. (au) 0.00000000 0.00015666 0.05812231 0.00016271
# Excit. (eV) 0.00000000 0.00426301 1.58158910 0.00442770
# ============ ============================= =============================
N_det = 320523
N_states = 2
N_sop = 37027
* State 1
< S^2 > = 8.153628930441003E-012
E = -154.120039366607
Variance = 0.367808604792404
PT norm = 0.122559023760432
PT2 = -7.219540532526342E-002
rPT2 = -7.112702657963871E-002
E+PT2 = -154.192234771932 +/- 1.107773582916518E-004
E+rPT2 = -154.191166393187 +/- 1.091380271657714E-004
* State 2
< S^2 > = 5.630354338343360E-012
E = -154.061227165219
Variance = 0.368984883665808
PT norm = 0.123629158687463
PT2 = -7.288530163283072E-002
rPT2 = -7.178808048725260E-002
E+PT2 = -154.134112466852 +/- 1.191825105685621E-004
E+rPT2 = -154.133015245706 +/- 1.173883275460690E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.881220138823551E-002 1.60036213932376
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.812230508066821E-002 1.58158909725717
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.815114748060068E-002 1.58237393924182
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.200120027892
Vee = 149.436966366249
Vecp = 0.000000000000000E+000
T = 154.193294687991
State 2
---------
Vnn = 99.4498196070447
Ven = -557.006363170868
Vee = 149.334557301095
Vecp = 0.000000000000000E+000
T = 154.160759097510
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0791 -154.20171925
-0.0926 -154.20384283
-0.1259 -154.19974796
-0.1788 -154.19882783
-0.2397 -154.19840060
-0.3013 -154.19789770
-0.3554 -154.19727804
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0817 -154.14036721 0.06135204 1.66947461
-0.0994 -154.14244971 0.06139311 1.67059239
-0.1339 -154.14202271 0.05772525 1.57078470
-0.1879 -154.14126244 0.05756539 1.56643468
-0.2508 -154.13999323 0.05840738 1.58934634
-0.3108 -154.13911050 0.05878719 1.59968166
-0.3661 -154.13822702 0.05905102 1.60686064
=========== =================== =================== ===================
* Number of unique beta determinants 95411
* Number of unique alpha determinants 95411
.. >>>>> [ RES MEM : 3.598217 GB ] [ VIRT MEM : 9.926723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.081624 s ] [ CPU TIME: 32119.467018 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 772866
* Number of threads for diagonalization 72
* Memory(Gb) 1.306960955262184
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1198649878 0.000087 0.202E-02 -154.0609626557 0.000130 0.205E-02
2 -154.1273112091 0.000004 0.261E-03 -154.0684251185 0.000005 0.280E-03
3 -154.1275306620 0.000001 0.301E-04 -154.0686377234 0.000001 0.340E-04
4 -154.1275825065 0.000000 0.317E-05 -154.0686862041 0.000000 0.353E-05
5 -154.1275909364 0.000000 0.486E-06 -154.0686935680 0.000000 0.895E-06
6 -154.1275919900 0.000000 0.573E-07 -154.0686950461 0.000000 0.154E-06
7 -154.1275921403 0.000000 0.114E-07 -154.0686953722 0.000000 0.211E-07
8 -154.1275921684 0.000000 0.252E-08 -154.0686954255 0.000000 0.363E-08
9 -154.1275921749 0.000000 0.639E-09 -154.0686954354 0.000000 0.842E-09
10 -154.1275921764 0.000000 0.137E-09 -154.0686954374 0.000000 0.142E-09
11 -154.1275921768 0.000000 0.224E-10 -154.0686954377 0.000000 0.232E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.462170 GB ] [ VIRT MEM : 10.896458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 518.747795 s ] [ CPU TIME: 36017.760723 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.702221 GB ] [ VIRT MEM : 10.032188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 518.841335 s ] [ CPU TIME: 36023.053566 s ] <<<<< ..
* Energy of state 1 -154.1275921767588
* S^2 of state 1 0.4522417568943879E-10
* Energy of state 2 -154.0686954377023
* S^2 of state 2 0.4684234986205963E-11
* Saved determinants 772866
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7990258 1.251524
# Total weight 0.7990258 1.314432
.. >>>>> [ RES MEM : 3.562969 GB ] [ VIRT MEM : 9.885517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.906348 s ] [ CPU TIME: 36203.019604 s ] <<<<< ..
* Number of generators 767028
.. >>>>> [ RES MEM : 3.562969 GB ] [ VIRT MEM : 9.885517 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 530.908420 s ] [ CPU TIME: 36203.168965 s ] <<<<< ..
* Number of selectors 767028
* Number of comb teeth 100
* pt2_n_tasks_max 77
* PT2 Energy denominator -154.1275921767588
* PT2 Energy denominator -154.0686954377023
.. >>>>> [ RES MEM : 3.829090 GB ] [ VIRT MEM : 10.153461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.497040 s ] [ CPU TIME: 36243.161978 s ] <<<<< ..
* Number of generators 760865
.. >>>>> [ RES MEM : 3.829090 GB ] [ VIRT MEM : 10.153461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 531.499073 s ] [ CPU TIME: 36243.308498 s ] <<<<< ..
* Number of selectors 760865
* Number of comb teeth 100
* pt2_n_tasks_max 77
* Number of tasks 838778
* Number of fragmented tasks 7089
* Number of threads for PT2 72
* Memory (Gb) 8.502261774800719
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1914705909 0.403E-03 0.3330370615 0.0129395452 49.6579
4 -154.1929118307 0.168E-02 0.3395137306 0.0132567299 52.1679
5 -154.1923511379 0.140E-02 0.3364471687 0.0131496039 57.5132
6 -154.1921622217 0.115E-02 0.3356696789 0.0131122928 58.7399
7 -154.1921578083 0.936E-03 0.3357475647 0.0131057186 67.2311
8 -154.1922774326 0.821E-03 0.3366766687 0.0131160942 73.5739
9 -154.1921559119 0.727E-03 0.3364129379 0.0130782927 82.1489
14 -154.1923500521 0.479E-03 0.3386908055 0.0130762247 85.4299
18 -154.1923795995 0.364E-03 0.3384728840 0.0130948345 89.2099
19 -154.1922562447 0.366E-03 0.3377826344 0.0130726041 97.8510
22 -154.1923972938 0.337E-03 0.3386868919 0.0130951257 99.1939
23 -154.1923349761 0.328E-03 0.3384035700 0.0130823354 103.5051
27 -154.1923557791 0.304E-03 0.3384934688 0.0130873147 107.5181
28 -154.1924017553 0.296E-03 0.3387721013 0.0130942846 114.5379
29 -154.1923891842 0.286E-03 0.3386111817 0.0130950244 118.1859
30 -154.1923313927 0.282E-03 0.3382324293 0.0130862375 120.7339
32 -154.1922856340 0.274E-03 0.3379172055 0.0130800099 122.4120
33 -154.1923061992 0.266E-03 0.3380008919 0.0130838547 123.6639
34 -154.1923276610 0.267E-03 0.3382031220 0.0130849118 139.5109
42 -154.1925659870 0.251E-03 0.3397519266 0.0131222190 148.8831
47 -154.1925886231 0.250E-03 0.3399369825 0.0131234969 150.4339
52 -154.1925440179 0.230E-03 0.3395003141 0.0131227367 152.9289
58 -154.1925384625 0.211E-03 0.3392191274 0.0131295768 157.5779
62 -154.1925956186 0.199E-03 0.3396653179 0.0131349878 164.3099
65 -154.1925884671 0.188E-03 0.3395335644 0.0131365396 171.4740
69 -154.1925579376 0.182E-03 0.3394618599 0.0131284290 178.1369
78 -154.1926126034 0.178E-03 0.3397901749 0.0131374882 184.9990
93 -154.1927548510 0.149E-03 0.3407053020 0.0131598871 195.8399
104 -154.1926858353 0.140E-03 0.3403490770 0.0131461927 197.9059
111 -154.1926906490 0.136E-03 0.3404698341 0.0131439276 200.7359
113 -154.1926644078 0.135E-03 0.3403412343 0.0131385589 203.4470
114 -154.1926809788 0.134E-03 0.3404215373 0.0131419522 205.4969
119 -154.1926892301 0.130E-03 0.3404492979 0.0131432584 211.2399
125 -154.1926581505 0.126E-03 0.3402863513 0.0131379494 215.8119
126 -154.1926388080 0.126E-03 0.3401545102 0.0131349948 218.7419
132 -154.1926456360 0.124E-03 0.3402476308 0.0131342164 221.1111
139 -154.1926454021 0.121E-03 0.3402574097 0.0131337098 222.3718
142 -154.1926803912 0.119E-03 0.3404115050 0.0131415202 224.0363
148 -154.1926550192 0.115E-03 0.3402672105 0.0131369677 226.6745
149 -154.1926586397 0.113E-03 0.3403092781 0.0131372101 236.0689
162 -154.1926823735 0.109E-03 0.3403712429 0.0131436665 242.3354
172 -154.1927478430 0.106E-03 0.3407882632 0.0131539963 248.4015
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.832550 GB ] [ VIRT MEM : 10.197449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 783.204740 s ] [ CPU TIME: 54057.717235 s ] <<<<< ..
* Number of generators 761671
.. >>>>> [ RES MEM : 3.832550 GB ] [ VIRT MEM : 10.197449 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 783.206724 s ] [ CPU TIME: 54057.860226 s ] <<<<< ..
* Number of selectors 761671
* Number of comb teeth 100
* pt2_n_tasks_max 77
* Number of tasks 849813
* Number of fragmented tasks 8294
* Number of threads for PT2 72
* Memory (Gb) 8.502301619090140
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1349192945 0.242E-02 0.3440734418 0.0134926400 51.6467
5 -154.1354654997 0.123E-02 0.3469932199 0.0135893015 56.8760
6 -154.1356555000 0.104E-02 0.3480038373 0.0136278583 64.3754
7 -154.1358406766 0.890E-03 0.3490035829 0.0136612550 70.4653
8 -154.1358806654 0.750E-03 0.3495395443 0.0136560187 75.0435
12 -154.1357694694 0.569E-03 0.3500989261 0.0135913326 81.9129
14 -154.1351708854 0.636E-03 0.3468295161 0.0134807098 86.6266
15 -154.1350185412 0.611E-03 0.3455995948 0.0134653554 91.6643
19 -154.1348059908 0.539E-03 0.3444891071 0.0134203569 102.7423
26 -154.1346825334 0.402E-03 0.3438254335 0.0133998508 105.0606
27 -154.1348480547 0.413E-03 0.3448193732 0.0134275869 113.8343
28 -154.1349596235 0.413E-03 0.3452746996 0.0134523074 115.0172
29 -154.1350148102 0.403E-03 0.3455912364 0.0134614027 120.8488
30 -154.1348884877 0.409E-03 0.3448413368 0.0134398794 124.9634
32 -154.1347620848 0.395E-03 0.3438232790 0.0134286860 130.9763
39 -154.1348353603 0.335E-03 0.3441694204 0.0134429747 136.1113
41 -154.1347000391 0.341E-03 0.3435237342 0.0134148803 145.5238
42 -154.1347487767 0.336E-03 0.3437828692 0.0134240631 149.4923
47 -154.1345607908 0.310E-03 0.3425008838 0.0133976969 156.4753
50 -154.1345091187 0.301E-03 0.3421915089 0.0133876490 157.6932
60 -154.1345413432 0.265E-03 0.3423019870 0.0133961825 159.0824
61 -154.1345250280 0.261E-03 0.3422427046 0.0133916252 164.8685
62 -154.1345299682 0.256E-03 0.3423404153 0.0133898037 167.5801
67 -154.1345183830 0.244E-03 0.3422657595 0.0133879986 172.4454
70 -154.1345701000 0.242E-03 0.3424758377 0.0134002200 179.8244
74 -154.1346085009 0.232E-03 0.3425891001 0.0134110800 181.3493
82 -154.1346074285 0.212E-03 0.3426912244 0.0134067322 182.4773
85 -154.1346378772 0.208E-03 0.3427796234 0.0134148051 190.5653
87 -154.1346537500 0.203E-03 0.3428950347 0.0134176079 194.4083
90 -154.1347145484 0.201E-03 0.3432596161 0.0134278484 196.2633
95 -154.1347159114 0.198E-03 0.3431265192 0.0134325105 202.4467
107 -154.1345863855 0.175E-03 0.3424781117 0.0134062123 208.2243
111 -154.1346437698 0.170E-03 0.3427263128 0.0134195117 215.8513
120 -154.1346568853 0.159E-03 0.3428615296 0.0134202186 218.9593
129 -154.1346013838 0.151E-03 0.3425305436 0.0134104461 228.5641
139 -154.1346610103 0.141E-03 0.3428138479 0.0134226877 232.7969
146 -154.1346439883 0.131E-03 0.3426848617 0.0134206207 237.2434
147 -154.1346652484 0.132E-03 0.3428239186 0.0134238592 240.1223
152 -154.1346817162 0.130E-03 0.3429040249 0.0134275577 244.2059
167 -154.1346305306 0.123E-03 0.3425264768 0.0134211070 247.4714
168 -154.1346352748 0.123E-03 0.3425360671 0.0134224324 249.4843
170 -154.1346087071 0.123E-03 0.3423910641 0.0134173463 251.7523
174 -154.1346103754 0.118E-03 0.3424123273 0.0134168803 252.9163
177 -154.1345990614 0.117E-03 0.3423414182 0.0134149759 257.8517
179 -154.1345898057 0.116E-03 0.3423039057 0.0134128503 265.6551
========== ================= =========== =============== =============== =================
n_d = 1092997
Using pt2-matching weight in selection
# PT2 weight 0.7990258 1.251524
# Total weight 0.7990258 1.314432
.. >>>>> [ RES MEM : 3.921482 GB ] [ VIRT MEM : 10.247860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1052.430182 s ] [ CPU TIME: 73075.757526 s ] <<<<< ..
* Number of generators 767028
.. >>>>> [ RES MEM : 3.921482 GB ] [ VIRT MEM : 10.247860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1052.432162 s ] [ CPU TIME: 73075.900367 s ] <<<<< ..
* Number of selectors 767028
* Number of comb teeth 100
* pt2_n_tasks_max 77
Using pt2-matching weight in selection
# PT2 weight 0.8986204 1.112817
# Total weight 0.8986204 1.168752
* Correlation ratio 0.8915035458278293
Summary at N_det = 772866
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12759218 -154.06869544
# Excit. (au) 0.00000000 0.05889674
# Excit. (eV) 0.00000000 1.60266253
# PT2 -0.06512779 0.00010332 -0.06589197 0.00011093
# rPT2 -0.06428254 0.00010198 -0.06501997 0.00010946
#
# E+PT2 -154.19271997 0.00010332 -154.13458741 0.00011093
# E+rPT2 -154.19187472 0.00010198 -154.13371541 0.00010946
# Excit. (au) 0.00000000 0.00014612 0.05813256 0.00015159
# Excit. (eV) 0.00000000 0.00397607 1.58186811 0.00412501
# ============ ============================= =============================
N_det = 772866
N_states = 2
N_sop = 64780
* State 1
< S^2 > = 4.522417568943879E-011
E = -154.127592176759
Variance = 0.340621845393461
PT norm = 0.114668992413487
PT2 = -6.512779397876110E-002
rPT2 = -6.428254423039026E-002
E+PT2 = -154.192719970738 +/- 1.033208322421372E-004
E+rPT2 = -154.191874720989 +/- 1.019799007884691E-004
* State 2
< S^2 > = 4.684234986205963E-012
E = -154.068695437702
Variance = 0.342335428223409
PT norm = 0.115807467598853
PT2 = -6.589197439015509E-002
rPT2 = -6.501996757674644E-002
E+PT2 = -154.134587412092 +/- 1.109265797021675E-004
E+rPT2 = -154.133715405279 +/- 1.094585900997363E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.889673905647896E-002 1.60266252734547
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.813255864508497E-002 1.58186811106551
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.815931571012811E-002 1.58259620817535
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.208460324041
Vee = 149.422146534386
Vecp = 0.000000000000000E+000
T = 154.208902005852
State 2
---------
Vnn = 99.4498196070447
Ven = -556.997974406113
Vee = 149.307545443928
Vecp = 0.000000000000000E+000
T = 154.171913917439
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0711 -154.19852725
-0.0791 -154.20017286
-0.0926 -154.20241920
-0.1259 -154.19993047
-0.1788 -154.19906916
-0.2397 -154.19863541
-0.3013 -154.19815985
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0718 -154.14044170 0.05808554 1.58058880
-0.0817 -154.14039791 0.05977495 1.62655975
-0.0994 -154.14188697 0.06053224 1.64716670
-0.1339 -154.14183324 0.05809723 1.58090688
-0.1879 -154.14127135 0.05779781 1.57275902
-0.2508 -154.14019146 0.05844395 1.59034157
-0.3108 -154.13940492 0.05875493 1.59880381
=========== =================== =================== ===================
* Number of unique beta determinants 196912
* Number of unique alpha determinants 196912
.. >>>>> [ RES MEM : 3.638767 GB ] [ VIRT MEM : 10.171398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1073.823203 s ] [ CPU TIME: 74566.983193 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1864194
* Number of threads for diagonalization 72
* Memory(Gb) 3.054133508354425
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1274990044 0.000046 0.180E-02 -154.0685618678 0.000077 0.163E-02
2 -154.1343921432 0.000002 0.258E-03 -154.0747145096 0.000004 0.227E-03
3 -154.1346040454 0.000001 0.284E-04 -154.0748906224 0.000001 0.276E-04
4 -154.1346562758 0.000000 0.356E-05 -154.0749291466 0.000000 0.273E-05
5 -154.1346662328 0.000000 0.653E-06 -154.0749344873 0.000000 0.784E-06
6 -154.1346676426 0.000000 0.954E-07 -154.0749355909 0.000000 0.804E-07
7 -154.1346678762 0.000000 0.193E-07 -154.0749357910 0.000000 0.118E-07
8 -154.1346679235 0.000000 0.442E-08 -154.0749358205 0.000000 0.151E-08
9 -154.1346679346 0.000000 0.115E-08 -154.0749358246 0.000000 0.259E-09
10 -154.1346679375 0.000000 0.280E-09 -154.0749358252 0.000000 0.497E-10
11 -154.1346679382 0.000000 0.600E-10 -154.0749358253 0.000000 0.895E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.511608 GB ] [ VIRT MEM : 12.290966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1292.363445 s ] [ CPU TIME: 89278.040613 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.678394 GB ] [ VIRT MEM : 10.206970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1292.586699 s ] [ CPU TIME: 89285.371110 s ] <<<<< ..
* Energy of state 1 -154.1346679381699
* S^2 of state 1 0.2931533368446531E-09
* Energy of state 2 -154.0749358253335
* S^2 of state 2 0.1001824968288248E-10
* Saved determinants 1864194
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8986204 1.112817
# Total weight 0.8986204 1.166154
.. >>>>> [ RES MEM : 3.237869 GB ] [ VIRT MEM : 9.770931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1321.207679 s ] [ CPU TIME: 89657.299778 s ] <<<<< ..
* Number of generators 1846555
.. >>>>> [ RES MEM : 3.237869 GB ] [ VIRT MEM : 9.770931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1321.212014 s ] [ CPU TIME: 89657.602660 s ] <<<<< ..
* Number of selectors 1846555
* Number of comb teeth 100
* pt2_n_tasks_max 185
* PT2 Energy denominator -154.1346679381699
* PT2 Energy denominator -154.0749358253335
.. >>>>> [ RES MEM : 3.862644 GB ] [ VIRT MEM : 10.396133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1322.771736 s ] [ CPU TIME: 89739.473881 s ] <<<<< ..
* Number of generators 1831784
.. >>>>> [ RES MEM : 3.862644 GB ] [ VIRT MEM : 10.396133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1322.776007 s ] [ CPU TIME: 89739.781197 s ] <<<<< ..
* Number of selectors 1831784
* Number of comb teeth 100
* pt2_n_tasks_max 184
* Number of tasks 1990655
* Number of fragmented tasks 7411
* Number of threads for PT2 72
* Memory (Gb) 9.657362184226512
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1914038600 0.138E-02 0.3065062842 0.0110659276 163.5868
4 -154.1922564445 0.120E-02 0.3096623512 0.0112770576 164.8455
5 -154.1930545750 0.125E-02 0.3137933519 0.0114357957 184.0783
6 -154.1935236142 0.113E-02 0.3168319436 0.0115078634 196.3464
8 -154.1932023856 0.848E-03 0.3151871831 0.0114507027 220.7375
9 -154.1927382710 0.874E-03 0.3126173159 0.0113621652 225.7333
12 -154.1928152941 0.717E-03 0.3123303307 0.0113953886 234.3025
14 -154.1928597116 0.615E-03 0.3129817434 0.0113891034 249.1605
18 -154.1930045550 0.507E-03 0.3136532454 0.0114173374 260.7495
19 -154.1930245124 0.485E-03 0.3135359926 0.0114310050 288.4335
20 -154.1929632485 0.464E-03 0.3131833112 0.0114194903 304.8445
22 -154.1931656426 0.418E-03 0.3141034154 0.0114613495 309.7855
27 -154.1931758271 0.416E-03 0.3141979895 0.0114619517 325.5226
28 -154.1933026008 0.418E-03 0.3149056881 0.0114846214 343.0097
29 -154.1932995301 0.403E-03 0.3149183193 0.0114823840 366.7210
34 -154.1933464999 0.396E-03 0.3151375513 0.0114911319 387.1996
41 -154.1932167546 0.321E-03 0.3144143791 0.0114671549 393.6075
43 -154.1933555369 0.325E-03 0.3150476152 0.0114998862 410.5756
49 -154.1933098286 0.294E-03 0.3148636530 0.0114913259 413.0949
50 -154.1933360889 0.292E-03 0.3149802240 0.0114973479 434.0622
58 -154.1933596398 0.260E-03 0.3153042279 0.0114933893 450.4983
61 -154.1933863498 0.249E-03 0.3153294504 0.0115025233 453.8535
62 -154.1933938084 0.245E-03 0.3153669107 0.0115039502 456.8066
63 -154.1933953617 0.241E-03 0.3153387619 0.0115059841 484.3986
87 -154.1935366401 0.192E-03 0.3161593592 0.0115305399 493.0546
92 -154.1935083260 0.180E-03 0.3160061012 0.0115257071 514.7285
111 -154.1934798876 0.159E-03 0.3159002826 0.0115181923 519.6635
113 -154.1934594508 0.159E-03 0.3158070694 0.0115138501 527.7226
115 -154.1934537541 0.158E-03 0.3157798250 0.0115124872 529.6071
118 -154.1934802789 0.167E-03 0.3158831970 0.0115188599 537.7946
120 -154.1935167101 0.167E-03 0.3161057684 0.0115251674 544.1155
123 -154.1935306048 0.164E-03 0.3161231368 0.0115298195 546.6943
126 -154.1935404617 0.160E-03 0.3161434293 0.0115329316 567.6319
129 -154.1935189483 0.159E-03 0.3160453815 0.0115281462 573.8686
144 -154.1934629632 0.152E-03 0.3156547194 0.0115205896 585.1246
151 -154.1934999827 0.154E-03 0.3158368868 0.0115280192 595.6185
153 -154.1935087231 0.152E-03 0.3159065428 0.0115290421 604.1466
162 -154.1934474205 0.147E-03 0.3156129646 0.0115161228 620.8926
171 -154.1934417716 0.140E-03 0.3155709525 0.0115153742 623.2766
172 -154.1934488466 0.140E-03 0.3156294309 0.0115161718 631.0116
179 -154.1934542225 0.137E-03 0.3156073266 0.0115190845 635.8516
181 -154.1934648352 0.136E-03 0.3156622572 0.0115212737 637.9196
182 -154.1934427212 0.136E-03 0.3155436686 0.0115170161 644.8350
186 -154.1934795793 0.135E-03 0.3157473356 0.0115238201 655.3455
189 -154.1934594459 0.134E-03 0.3156508861 0.0115196590 657.3116
193 -154.1934556515 0.132E-03 0.3156319184 0.0115188172 660.1776
201 -154.1934666240 0.128E-03 0.3156532394 0.0115220124 663.8705
213 -154.1934565916 0.122E-03 0.3156041451 0.0115200551 669.9200
214 -154.1934556883 0.121E-03 0.3155910490 0.0115201515 678.9685
217 -154.1934676907 0.120E-03 0.3156377591 0.0115230786 684.0786
220 -154.1934629206 0.118E-03 0.3155839610 0.0115230051 687.8066
230 -154.1934313993 0.114E-03 0.3154076218 0.0115170546 691.3717
231 -154.1934235669 0.114E-03 0.3153557349 0.0115158379 698.5449
239 -154.1934328900 0.112E-03 0.3153744593 0.0115185450 706.4015
241 -154.1934253741 0.112E-03 0.3153558642 0.0115165608 707.9249
254 -154.1934881930 0.110E-03 0.3157477184 0.0115268082 709.1092
255 -154.1934860574 0.110E-03 0.3157242098 0.0115267247 713.9667
257 -154.1934830393 0.109E-03 0.3157052426 0.0115261950 718.6248
259 -154.1934818429 0.108E-03 0.3157005592 0.0115258362 721.9855
263 -154.1934981102 0.108E-03 0.3158076546 0.0115282144 737.3969
264 -154.1934978862 0.108E-03 0.3158002271 0.0115283577 740.3611
278 -154.1934684955 0.105E-03 0.3155579325 0.0115254160 743.0435
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.721664 GB ] [ VIRT MEM : 11.689297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2074.007407 s ] [ CPU TIME: 142714.571016 s ] <<<<< ..
* Number of generators 1832215
.. >>>>> [ RES MEM : 4.721664 GB ] [ VIRT MEM : 11.689297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2074.011849 s ] [ CPU TIME: 142714.886212 s ] <<<<< ..
* Number of selectors 1832215
* Number of comb teeth 100
* pt2_n_tasks_max 184
* Number of tasks 2009575
* Number of fragmented tasks 8567
* Number of threads for PT2 72
* Memory (Gb) 9.657383490540088
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1349360563 0.136E-02 0.3196262497 0.0118731930 155.0062
4 -154.1353930430 0.110E-02 0.3222214326 0.0119512247 170.3060
5 -154.1351734539 0.866E-03 0.3207411038 0.0119238812 197.0360
6 -154.1351867065 0.684E-03 0.3206608728 0.0119351899 217.1990
8 -154.1349347850 0.545E-03 0.3187014410 0.0119016595 233.1113
11 -154.1351033680 0.415E-03 0.3205962503 0.0119110323 240.0500
12 -154.1352061283 0.384E-03 0.3210895972 0.0119327676 288.4210
19 -154.1348925159 0.356E-03 0.3190740195 0.0118778636 293.5799
20 -154.1348575170 0.340E-03 0.3189093001 0.0118715691 313.9185
25 -154.1347165271 0.422E-03 0.3178693928 0.0118542893 315.5270
27 -154.1348725607 0.472E-03 0.3187598960 0.0118816315 320.1060
28 -154.1349313970 0.458E-03 0.3190149396 0.0118941584 327.9021
29 -154.1348677015 0.447E-03 0.3185829568 0.0118854630 384.0490
39 -154.1350398465 0.345E-03 0.3193391119 0.0119228131 399.5950
41 -154.1351110447 0.337E-03 0.3198531632 0.0119323172 433.3730
49 -154.1351240059 0.308E-03 0.3200003292 0.0119323841 435.4800
50 -154.1351552811 0.304E-03 0.3200856186 0.0119409774 439.4630
54 -154.1351041632 0.285E-03 0.3198498118 0.0119282494 451.2380
63 -154.1353123992 0.271E-03 0.3210280107 0.0119662781 484.6662
65 -154.1353210680 0.266E-03 0.3210151561 0.0119691472 493.9820
75 -154.1353756395 0.241E-03 0.3213267623 0.0119795320 501.5002
82 -154.1352964391 0.243E-03 0.3208138686 0.0119682377 502.5631
90 -154.1352330898 0.228E-03 0.3204316904 0.0119583524 520.9928
96 -154.1353411860 0.233E-03 0.3209743037 0.0119804525 523.6782
103 -154.1353363930 0.211E-03 0.3210108738 0.0119776119 528.2320
104 -154.1353234886 0.210E-03 0.3209339451 0.0119752946 544.2898
107 -154.1353356075 0.206E-03 0.3210056631 0.0119776654 547.0414
110 -154.1352540383 0.200E-03 0.3205590027 0.0119624244 554.0910
118 -154.1352065840 0.181E-03 0.3203393458 0.0119526771 564.1460
124 -154.1352406899 0.178E-03 0.3205415813 0.0119585207 568.6380
125 -154.1352440240 0.177E-03 0.3205812050 0.0119583606 581.9700
136 -154.1352822508 0.174E-03 0.3208244099 0.0119643890 589.9628
139 -154.1352935351 0.168E-03 0.3209412487 0.0119648430 593.3600
141 -154.1353230306 0.167E-03 0.3210986262 0.0119707159 598.6746
143 -154.1352969387 0.168E-03 0.3209580751 0.0119658883 604.7030
144 -154.1352901904 0.167E-03 0.3209243417 0.0119645085 621.3840
152 -154.1352625603 0.161E-03 0.3207265416 0.0119610937 624.5900
158 -154.1352559317 0.159E-03 0.3207093363 0.0119591934 626.9351
159 -154.1352492104 0.158E-03 0.3206619309 0.0119582447 635.4369
165 -154.1352962040 0.157E-03 0.3209053212 0.0119672748 640.5010
169 -154.1352853212 0.154E-03 0.3208332944 0.0119657510 644.2161
170 -154.1352656879 0.154E-03 0.3207230156 0.0119621600 649.9170
172 -154.1352576898 0.154E-03 0.3207208953 0.0119594704 683.7290
203 -154.1351672186 0.121E-03 0.3202461028 0.0119402701 706.8070
210 -154.1351342040 0.118E-03 0.3200383827 0.0119349722 709.3290
211 -154.1351385092 0.118E-03 0.3200570318 0.0119358997 716.0083
221 -154.1351554984 0.113E-03 0.3200935347 0.0119405660 719.3610
226 -154.1351260521 0.112E-03 0.3199494826 0.0119344393 720.9670
228 -154.1351356182 0.111E-03 0.3199941423 0.0119364293 723.7041
232 -154.1351318341 0.110E-03 0.3199932828 0.0119351437 736.7982
239 -154.1351432095 0.109E-03 0.3200381529 0.0119376845 753.5709
251 -154.1351187256 0.105E-03 0.3199350195 0.0119321573 755.7883
========== ================= =========== =============== =============== =================
n_d = 2636368
Using pt2-matching weight in selection
# PT2 weight 0.8986204 1.112817
# Total weight 0.8986204 1.166154
.. >>>>> [ RES MEM : 4.746986 GB ] [ VIRT MEM : 11.350658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2840.945738 s ] [ CPU TIME: 196781.385011 s ] <<<<< ..
* Number of generators 1846555
.. >>>>> [ RES MEM : 4.746986 GB ] [ VIRT MEM : 11.350658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2840.950172 s ] [ CPU TIME: 196781.699484 s ] <<<<< ..
* Number of selectors 1846555
* Number of comb teeth 100
* pt2_n_tasks_max 185
Using pt2-matching weight in selection
# PT2 weight 0.9160740 1.091615
# Total weight 0.9160740 1.143936
* Correlation ratio 0.9020421884630275
Summary at N_det = 1864194
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13466794 -154.07493583
# Excit. (au) 0.00000000 0.05973211
# Excit. (eV) 0.00000000 1.62539421
# PT2 -0.05879878 0.00010339 -0.06020164 0.00010259
# rPT2 -0.05812888 0.00010221 -0.05949163 0.00010138
#
# E+PT2 -154.19346672 0.00010339 -154.13513746 0.00010259
# E+rPT2 -154.19279682 0.00010221 -154.13442745 0.00010138
# Excit. (au) 0.00000000 0.00014622 0.05832926 0.00014565
# Excit. (eV) 0.00000000 0.00397877 1.58722061 0.00396336
# ============ ============================= =============================
N_det = 1864194
N_states = 2
N_sop = 114412
* State 1
< S^2 > = 2.931533368446531E-010
E = -154.134667938170
Variance = 0.315573608599745
PT norm = 0.107351982199272
PT2 = -5.879878435546734E-002
rPT2 = -5.812888108335096E-002
E+PT2 = -154.193466722525 +/- 1.033910178749968E-004
E+rPT2 = -154.192796819253 +/- 1.022130686717755E-004
* State 2
< S^2 > = 1.001824968288248E-011
E = -154.074935825333
Variance = 0.320068895046241
PT norm = 0.109245737536402
PT2 = -6.020163789994831E-002
rPT2 = -5.949162727077607E-002
E+PT2 = -154.135137463233 +/- 1.025886226913833E-004
E+rPT2 = -154.134427452604 +/- 1.013787052359135E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.973211283640012E-002 1.62539421461465
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.832925929191915E-002 1.58722061038611
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.836936664897507E-002 1.58831198758720
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.217699507819
Vee = 149.408622247532
Vecp = 0.000000000000000E+000
T = 154.224589715073
State 2
---------
Vnn = 99.4498196070447
Ven = -556.992312742408
Vee = 149.286098974980
Vecp = 0.000000000000000E+000
T = 154.181458335050
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0643 -154.20150717
-0.0711 -154.20001177
-0.0791 -154.20039980
-0.0926 -154.20190616
-0.1259 -154.20012897
-0.1788 -154.19929953
-0.2397 -154.19885668
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0650 -154.14208994 0.05941722 1.61682563
-0.0718 -154.14120666 0.05880511 1.60016918
-0.0817 -154.14080242 0.05959737 1.62172776
-0.0994 -154.14174881 0.06015735 1.63696554
-0.1339 -154.14177027 0.05835870 1.58802171
-0.1879 -154.14130750 0.05799203 1.57804411
-0.2508 -154.14035282 0.05850385 1.59197160
=========== =================== =================== ===================
* Number of unique beta determinants 413639
* Number of unique alpha determinants 413639
.. >>>>> [ RES MEM : 4.443855 GB ] [ VIRT MEM : 11.408661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2929.523665 s ] [ CPU TIME: 202861.737350 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 4495852
* Number of threads for diagonalization 72
* Memory(Gb) 7.184492349624634
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1345175531 0.000086 0.129E-02 -154.0747301799 0.000115 0.122E-02
2 -154.1398077839 0.000004 0.141E-03 -154.0795633490 0.000006 0.135E-03
3 -154.1399435775 0.000001 0.159E-04 -154.0796838996 0.000001 0.197E-04
4 -154.1399699723 0.000000 0.142E-05 -154.0797076339 0.000000 0.145E-05
5 -154.1399738083 0.000000 0.344E-06 -154.0797107501 0.000000 0.324E-06
6 -154.1399745185 0.000000 0.475E-07 -154.0797113241 0.000000 0.451E-07
7 -154.1399746530 0.000000 0.105E-07 -154.0797114302 0.000000 0.693E-08
8 -154.1399746808 0.000000 0.251E-08 -154.0797114482 0.000000 0.136E-08
9 -154.1399746873 0.000000 0.682E-09 -154.0797114516 0.000000 0.294E-09
10 -154.1399746890 0.000000 0.161E-09 -154.0797114524 0.000000 0.716E-10
11 -154.1399746894 0.000000 0.308E-10 -154.0797114526 0.000000 0.159E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 9.278652 GB ] [ VIRT MEM : 16.837170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3878.284305 s ] [ CPU TIME: 266946.459656 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.723125 GB ] [ VIRT MEM : 11.676998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3878.767943 s ] [ CPU TIME: 266953.189407 s ] <<<<< ..
* Energy of state 1 -154.1399746894061
* S^2 of state 1 0.1194191180043864E-09
* Energy of state 2 -154.0797114525630
* S^2 of state 2 0.4517975833249840E-11
* Saved determinants 4495852
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9160740 1.091615
# Total weight 0.9160740 1.142497
.. >>>>> [ RES MEM : 4.444355 GB ] [ VIRT MEM : 11.400639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3949.136557 s ] [ CPU TIME: 267797.537711 s ] <<<<< ..
* Number of generators 4443756
.. >>>>> [ RES MEM : 4.444355 GB ] [ VIRT MEM : 11.400639 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3949.146843 s ] [ CPU TIME: 267798.277713 s ] <<<<< ..
* Number of selectors 4443756
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1399746894061
* PT2 Energy denominator -154.0797114525630
.. >>>>> [ RES MEM : 5.961487 GB ] [ VIRT MEM : 12.921040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3952.864193 s ] [ CPU TIME: 267948.519823 s ] <<<<< ..
* Number of generators 4407293
.. >>>>> [ RES MEM : 5.961487 GB ] [ VIRT MEM : 12.921040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3952.873868 s ] [ CPU TIME: 267948.529418 s ] <<<<< ..
* Number of selectors 4407293
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4692594
* Number of fragmented tasks 7597
* Number of threads for PT2 72
* Memory (Gb) 10.34694338630885
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1939231274 0.188E-02 0.2956909266 0.0103209874 347.8583
4 -154.1945717237 0.121E-02 0.2982037886 0.0104815518 428.6872
5 -154.1945905159 0.887E-03 0.2986393027 0.0104761683 516.2304
7 -154.1948137194 0.839E-03 0.2992227800 0.0105449893 522.4813
8 -154.1944981825 0.777E-03 0.2978474939 0.0104776241 586.8673
10 -154.1943134423 0.649E-03 0.2969537538 0.0104410919 618.0667
11 -154.1944301596 0.580E-03 0.2969529776 0.0104849585 638.1762
13 -154.1944118533 0.509E-03 0.2974374539 0.0104642994 668.2063
15 -154.1945496849 0.470E-03 0.2986449878 0.0104730171 700.6532
17 -154.1943459458 0.436E-03 0.2976582564 0.0104301597 715.7992
18 -154.1945659300 0.461E-03 0.2992807305 0.0104583012 729.2605
19 -154.1944297678 0.457E-03 0.2984167479 0.0104358189 744.7142
20 -154.1943221097 0.447E-03 0.2978658623 0.0104157027 778.1912
23 -154.1939604387 0.425E-03 0.2961987080 0.0103391816 820.8896
26 -154.1942797594 0.429E-03 0.2977734300 0.0104041037 896.1439
28 -154.1942034059 0.419E-03 0.2970446240 0.0103997138 943.2190
29 -154.1941156519 0.413E-03 0.2963894899 0.0103886584 956.2392
30 -154.1941276910 0.399E-03 0.2963969691 0.0103934068 964.4432
32 -154.1940623473 0.365E-03 0.2960471807 0.0103808076 985.2322
34 -154.1940738064 0.341E-03 0.2960022414 0.0103861880 1030.1527
37 -154.1939874817 0.306E-03 0.2956714926 0.0103666307 1038.6032
40 -154.1938231972 0.318E-03 0.2946715025 0.0103391016 1055.1719
41 -154.1938085468 0.310E-03 0.2946523418 0.0103345331 1066.2047
42 -154.1938549769 0.301E-03 0.2949116599 0.0103415799 1092.4760
43 -154.1938567228 0.294E-03 0.2949817210 0.0103402714 1122.8133
47 -154.1938693468 0.263E-03 0.2950763677 0.0103437682 1158.6563
50 -154.1938370866 0.257E-03 0.2948306450 0.0103404919 1163.8027
53 -154.1938428991 0.241E-03 0.2948197211 0.0103439269 1176.7357
55 -154.1938745428 0.235E-03 0.2951707274 0.0103439856 1180.9445
59 -154.1938405325 0.219E-03 0.2948847565 0.0103418483 1212.6448
62 -154.1939033200 0.224E-03 0.2951143848 0.0103578534 1244.8468
63 -154.1938812628 0.221E-03 0.2949455086 0.0103552868 1268.0604
78 -154.1937966189 0.219E-03 0.2942945987 0.0103443289 1285.3837
82 -154.1937234315 0.217E-03 0.2939774458 0.0103281726 1293.7090
84 -154.1937367469 0.212E-03 0.2939830091 0.0103325829 1312.3040
87 -154.1937286883 0.205E-03 0.2939229901 0.0103310961 1324.5032
88 -154.1937390007 0.203E-03 0.2939970048 0.0103324937 1350.9633
97 -154.1937381265 0.193E-03 0.2939242911 0.0103340874 1362.6362
101 -154.1937549430 0.187E-03 0.2939628982 0.0103387500 1393.7786
107 -154.1937351484 0.178E-03 0.2938247869 0.0103362560 1395.4073
109 -154.1937180512 0.177E-03 0.2937118663 0.0103338799 1406.8995
113 -154.1936798526 0.172E-03 0.2934953965 0.0103270923 1409.0969
114 -154.1936547625 0.172E-03 0.2933517081 0.0103224227 1430.9634
115 -154.1936525898 0.171E-03 0.2933416626 0.0103219788 1442.7532
121 -154.1937420138 0.166E-03 0.2938862064 0.0103369024 1449.0542
122 -154.1937676722 0.167E-03 0.2940154028 0.0103420676 1454.0686
123 -154.1937728047 0.166E-03 0.2940455596 0.0103429432 1458.5803
124 -154.1937882568 0.165E-03 0.2941240604 0.0103461793 1468.5819
126 -154.1938007372 0.162E-03 0.2941898166 0.0103489690 1477.5410
128 -154.1937738426 0.161E-03 0.2940442862 0.0103436781 1487.9362
131 -154.1937331901 0.160E-03 0.2937841970 0.0103370703 1504.9608
134 -154.1937282325 0.159E-03 0.2937036106 0.0103379940 1510.4945
135 -154.1937432886 0.158E-03 0.2937708540 0.0103412440 1511.8946
136 -154.1937331566 0.158E-03 0.2937148792 0.0103392444 1513.4547
137 -154.1937319571 0.156E-03 0.2937096817 0.0103390844 1525.2951
138 -154.1937323624 0.155E-03 0.2937246616 0.0103387883 1531.7724
141 -154.1937331409 0.151E-03 0.2936584799 0.0103409424 1541.8696
146 -154.1937317140 0.148E-03 0.2936826513 0.0103397027 1546.0806
148 -154.1937239307 0.147E-03 0.2937117961 0.0103354785 1555.9861
149 -154.1937360343 0.147E-03 0.2937873440 0.0103374332 1569.7552
152 -154.1937663937 0.146E-03 0.2939988087 0.0103419943 1589.4160
155 -154.1937868176 0.145E-03 0.2940382099 0.0103483117 1596.7255
159 -154.1938038666 0.146E-03 0.2940539111 0.0103533625 1604.7127
162 -154.1938269678 0.146E-03 0.2941716605 0.0103579576 1624.5508
165 -154.1938199627 0.143E-03 0.2940886439 0.0103577780 1627.9766
168 -154.1938178832 0.141E-03 0.2940487921 0.0103582532 1632.2401
170 -154.1938067204 0.140E-03 0.2940464522 0.0103543929 1665.6864
171 -154.1938214219 0.140E-03 0.2941115237 0.0103576497 1666.8383
175 -154.1938019140 0.139E-03 0.2939622093 0.0103553041 1667.8994
176 -154.1938039806 0.139E-03 0.2939757928 0.0103555618 1682.8587
181 -154.1938109885 0.135E-03 0.2940266586 0.0103563720 1694.6938
188 -154.1938049170 0.131E-03 0.2940395144 0.0103536241 1696.3747
189 -154.1938241850 0.129E-03 0.2941449716 0.0103573522 1716.0072
190 -154.1938418572 0.130E-03 0.2942444200 0.0103606798 1722.8513
194 -154.1938591350 0.129E-03 0.2943145067 0.0103646837 1728.7126
197 -154.1939148587 0.128E-03 0.2946422392 0.0103743158 1749.4102
201 -154.1939488636 0.127E-03 0.2947925324 0.0103817816 1757.6139
212 -154.1938876698 0.123E-03 0.2944257746 0.0103713251 1762.8040
214 -154.1938831470 0.122E-03 0.2944053778 0.0103703048 1771.4278
218 -154.1938666764 0.120E-03 0.2943303971 0.0103669749 1774.8704
220 -154.1938736150 0.118E-03 0.2943861077 0.0103677318 1784.2626
221 -154.1938796114 0.118E-03 0.2944205473 0.0103688091 1806.8332
227 -154.1938986404 0.117E-03 0.2945213122 0.0103724984 1810.9527
230 -154.1939140881 0.116E-03 0.2946217423 0.0103749320 1817.8766
239 -154.1939289929 0.113E-03 0.2947250440 0.0103773171 1825.0042
242 -154.1939132327 0.112E-03 0.2946541236 0.0103738544 1838.6607
248 -154.1939092270 0.110E-03 0.2946115033 0.0103736742 1859.1546
251 -154.1939020797 0.109E-03 0.2945903888 0.0103717989 1863.7162
255 -154.1939280239 0.108E-03 0.2947392184 0.0103762678 1871.8642
260 -154.1939376350 0.107E-03 0.2947800766 0.0103784193 1882.9352
261 -154.1939375304 0.106E-03 0.2947848856 0.0103782255 1897.9452
272 -154.1939097318 0.104E-03 0.2946145884 0.0103734110 1907.3839
275 -154.1939234035 0.103E-03 0.2946980801 0.0103758175 1909.7947
281 -154.1939135653 0.102E-03 0.2946491321 0.0103738126 1919.1503
287 -154.1939052741 0.989E-04 0.2945711183 0.0103734007 1935.3298
293 -154.1939205602 0.988E-04 0.2946603441 0.0103762673 1957.9141
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 7.337162 GB ] [ VIRT MEM : 14.322163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5928.526751 s ] [ CPU TIME: 405991.196290 s ] <<<<< ..
* Number of generators 4407838
.. >>>>> [ RES MEM : 7.337162 GB ] [ VIRT MEM : 14.322163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5928.536402 s ] [ CPU TIME: 405991.205861 s ] <<<<< ..
* Number of selectors 4407838
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4724758
* Number of fragmented tasks 8725
* Number of threads for PT2 72
* Memory (Gb) 10.34697032816708
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1354802440 0.161E-02 0.2992119598 0.0109394076 345.8267
4 -154.1354378350 0.103E-02 0.3005903052 0.0108768199 403.3761
5 -154.1345210378 0.124E-02 0.2955212698 0.0107029669 490.0494
7 -154.1345854904 0.977E-03 0.2953437016 0.0107333212 530.5278
8 -154.1341840297 0.918E-03 0.2933505552 0.0106473987 621.0128
9 -154.1349066660 0.108E-02 0.2978076981 0.0107721259 630.8536
12 -154.1352895186 0.876E-03 0.3002288423 0.0108329925 648.3793
13 -154.1353245108 0.785E-03 0.3007285401 0.0108305063 673.6840
14 -154.1353361035 0.721E-03 0.3004995634 0.0108402589 742.3527
15 -154.1352723208 0.673E-03 0.2999332085 0.0108361611 748.5674
18 -154.1350173280 0.639E-03 0.2987682077 0.0107829079 763.7236
19 -154.1349716311 0.616E-03 0.2987047458 0.0107680302 847.1516
22 -154.1349373557 0.550E-03 0.2983918737 0.0107648206 869.2566
23 -154.1349810787 0.527E-03 0.2987219474 0.0107710367 876.2956
27 -154.1349376950 0.463E-03 0.2984718198 0.0107630121 915.8027
28 -154.1350805599 0.469E-03 0.2991950644 0.0107912219 1054.0146
32 -154.1352913022 0.412E-03 0.3006069905 0.0108229924 1055.5598
34 -154.1354527788 0.426E-03 0.3015061065 0.0108516724 1094.0171
39 -154.1357867749 0.401E-03 0.3033554202 0.0109142042 1120.6702
41 -154.1358407430 0.387E-03 0.3037992051 0.0109197664 1123.1514
42 -154.1358692212 0.379E-03 0.3040048909 0.0109229484 1168.1692
43 -154.1359866500 0.385E-03 0.3047073573 0.0109430454 1175.6536
45 -154.1360030342 0.381E-03 0.3047421127 0.0109473234 1209.3810
47 -154.1359733728 0.361E-03 0.3045838001 0.0109415742 1251.0706
52 -154.1358272652 0.341E-03 0.3037305810 0.0109172364 1255.1831
55 -154.1358014238 0.335E-03 0.3034615162 0.0109174924 1264.9156
59 -154.1357279524 0.320E-03 0.3028789466 0.0109090921 1266.2083
60 -154.1357143467 0.314E-03 0.3027686352 0.0109076784 1285.0110
63 -154.1356755896 0.301E-03 0.3025453931 0.0108997491 1320.2075
67 -154.1357535981 0.293E-03 0.3030194815 0.0109132165 1328.0515
68 -154.1356714626 0.300E-03 0.3025547910 0.0108982998 1344.2927
78 -154.1357800369 0.275E-03 0.3031632899 0.0109190863 1366.8636
84 -154.1357505688 0.273E-03 0.3030394536 0.0109115561 1374.4212
86 -154.1357415996 0.267E-03 0.3030237900 0.0109087482 1380.7114
91 -154.1357087202 0.258E-03 0.3028089579 0.0109033850 1407.5716
92 -154.1357201152 0.255E-03 0.3028496452 0.0109062340 1418.0596
96 -154.1355950503 0.253E-03 0.3022160346 0.0108811313 1437.5223
97 -154.1355763072 0.251E-03 0.3021065032 0.0108778915 1453.1377
104 -154.1356181398 0.232E-03 0.3022178945 0.0108900267 1466.1426
105 -154.1355999091 0.231E-03 0.3020703440 0.0108879757 1500.0596
114 -154.1355923271 0.210E-03 0.3020303785 0.0108867499 1505.4086
115 -154.1355915352 0.208E-03 0.3020334519 0.0108861130 1513.2214
118 -154.1355391320 0.206E-03 0.3017548288 0.0108760953 1514.3933
120 -154.1355411702 0.203E-03 0.3017019696 0.0108785477 1528.1309
123 -154.1355830354 0.200E-03 0.3018790731 0.0108878787 1551.1388
125 -154.1355924436 0.197E-03 0.3019381391 0.0108894978 1556.6805
127 -154.1356201387 0.196E-03 0.3020776363 0.0108951128 1575.4522
134 -154.1355856523 0.186E-03 0.3018516386 0.0108896895 1595.2436
137 -154.1355762779 0.183E-03 0.3018177262 0.0108872748 1597.3079
138 -154.1356189702 0.187E-03 0.3020464146 0.0108952555 1614.5563
143 -154.1355511271 0.181E-03 0.3016601331 0.0108830130 1632.7310
144 -154.1355360601 0.180E-03 0.3015831286 0.0108800973 1649.1956
148 -154.1355451817 0.175E-03 0.3016246219 0.0108819131 1667.3498
154 -154.1355746954 0.173E-03 0.3017479822 0.0108891317 1669.1218
155 -154.1355613059 0.173E-03 0.3016787713 0.0108865395 1684.2607
158 -154.1355770576 0.170E-03 0.3017710315 0.0108893662 1690.3410
159 -154.1355924901 0.170E-03 0.3018681071 0.0108919538 1694.9466
160 -154.1355695824 0.170E-03 0.3017512128 0.0108873393 1700.3397
163 -154.1356270588 0.169E-03 0.3020430722 0.0108988186 1706.7431
166 -154.1356189482 0.166E-03 0.3020093420 0.0108971353 1707.7986
168 -154.1355756337 0.167E-03 0.3017781367 0.0108887933 1714.8885
169 -154.1355717327 0.166E-03 0.3017365891 0.0108887409 1736.3860
170 -154.1355284048 0.165E-03 0.3015091130 0.0108801194 1756.1836
176 -154.1354980317 0.162E-03 0.3013042260 0.0108754534 1767.5146
177 -154.1354970059 0.161E-03 0.3012857874 0.0108756575 1768.8457
180 -154.1354914525 0.160E-03 0.3012436793 0.0108750796 1771.0725
181 -154.1354902392 0.159E-03 0.3012285440 0.0108751205 1772.6546
184 -154.1354710391 0.157E-03 0.3011344186 0.0108712246 1784.1892
187 -154.1354352085 0.155E-03 0.3009364051 0.0108645584 1787.8485
188 -154.1354343455 0.155E-03 0.3009104080 0.0108650345 1800.4069
191 -154.1354128075 0.154E-03 0.3008135125 0.0108605063 1803.4013
192 -154.1354049175 0.153E-03 0.3008047062 0.0108580092 1818.6136
194 -154.1353955133 0.152E-03 0.3007505948 0.0108564015 1821.8489
197 -154.1353883698 0.151E-03 0.3006646838 0.0108565127 1851.1037
205 -154.1353322359 0.145E-03 0.3003863421 0.0108448466 1856.3455
207 -154.1353440762 0.144E-03 0.3004258920 0.0108477922 1865.1477
210 -154.1353378179 0.142E-03 0.3003966818 0.0108464222 1872.5552
217 -154.1353557123 0.141E-03 0.3005083828 0.0108490271 1884.2546
218 -154.1353494922 0.140E-03 0.3004663722 0.0108480480 1888.6111
221 -154.1353487801 0.135E-03 0.3004688246 0.0108475302 1915.3745
228 -154.1353822209 0.135E-03 0.3006404142 0.0108542081 1917.1746
231 -154.1353867809 0.135E-03 0.3006761225 0.0108547072 1934.8919
241 -154.1353615157 0.132E-03 0.3005628793 0.0108492263 1946.7425
242 -154.1353475594 0.132E-03 0.3004852304 0.0108466229 1975.2433
255 -154.1353657094 0.126E-03 0.3005720335 0.0108505935 1991.7316
261 -154.1354049561 0.123E-03 0.3007752720 0.0108583035 1993.0951
264 -154.1354209322 0.123E-03 0.3008869343 0.0108606042 2021.9977
276 -154.1354562710 0.119E-03 0.3011330507 0.0108657085 2028.7438
278 -154.1354465639 0.118E-03 0.3010893357 0.0108636787 2034.2424
286 -154.1354723810 0.115E-03 0.3012348817 0.0108686509 2044.9746
287 -154.1354741201 0.114E-03 0.3012360801 0.0108692609 2050.5596
288 -154.1354670933 0.114E-03 0.3012051288 0.0108677533 2052.5739
290 -154.1354590413 0.114E-03 0.3011596295 0.0108662900 2059.7717
293 -154.1354736691 0.114E-03 0.3012444271 0.0108688056 2064.6197
294 -154.1354841040 0.114E-03 0.3013066246 0.0108705642 2071.9758
300 -154.1354677708 0.113E-03 0.3012038710 0.0108676874 2076.3547
303 -154.1354687059 0.112E-03 0.3012078345 0.0108679491 2098.1742
310 -154.1354868344 0.111E-03 0.3012577643 0.0108728101 2103.9878
311 -154.1354818920 0.111E-03 0.3012368214 0.0108717314 2119.1656
319 -154.1354404498 0.110E-03 0.3009972153 0.0108643748 2125.0379
328 -154.1354116202 0.108E-03 0.3008519264 0.0108587450 2135.4388
329 -154.1354165931 0.108E-03 0.3008746235 0.0108597553 2148.2637
338 -154.1354206813 0.106E-03 0.3008881486 0.0108606571 2160.7050
343 -154.1354281708 0.105E-03 0.3009267097 0.0108620149 2178.3829
========== ================= =========== =============== =============== =================
n_d = 6358094
Using pt2-matching weight in selection
# PT2 weight 0.9160740 1.091615
# Total weight 0.9160740 1.142497
.. >>>>> [ RES MEM : 6.663132 GB ] [ VIRT MEM : 13.302654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8126.805136 s ] [ CPU TIME: 559536.195717 s ] <<<<< ..
* Number of generators 4443756
.. >>>>> [ RES MEM : 6.663132 GB ] [ VIRT MEM : 13.302654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8126.814581 s ] [ CPU TIME: 559536.205086 s ] <<<<< ..
* Number of selectors 4443756
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8751628 1.142645
# Total weight 0.8751628 1.195905
* Correlation ratio 0.9101264911170692
Summary at N_det = 4495852
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13997469 -154.07971145
# Excit. (au) 0.00000000 0.06026324
# Excit. (eV) 0.00000000 1.63984684
# PT2 -0.05393570 0.00009764 -0.05572192 0.00010421
# rPT2 -0.05338191 0.00009663 -0.05512312 0.00010309
#
# E+PT2 -154.19391039 0.00009764 -154.13543337 0.00010421
# E+rPT2 -154.19335660 0.00009663 -154.13483457 0.00010309
# Excit. (au) 0.00000000 0.00013808 0.05847701 0.00014280
# Excit. (eV) 0.00000000 0.00375730 1.59124123 0.00388590
# ============ ============================= =============================
N_det = 4495852
N_states = 2
N_sop = 206229
* State 1
< S^2 > = 1.194191180043864E-010
E = -154.139974689406
Variance = 0.294609876884529
PT norm = 0.101853771954363
PT2 = -5.393569993537520E-002
rPT2 = -5.338190585548874E-002
E+PT2 = -154.193910389341 +/- 9.763589540649581E-005
E+rPT2 = -154.193356595262 +/- 9.663340205004882E-005
* State 2
< S^2 > = 4.517975833249840E-012
E = -154.079711452563
Variance = 0.300948717135882
PT norm = 0.104225974007583
PT2 = -5.572192237413600E-002
rPT2 = -5.512311699641712E-002
E+PT2 = -154.135433374937 +/- 1.042123633050286E-004
E+rPT2 = -154.134834569559 +/- 1.030924643332585E-004
-----
Variational Energy difference (au | eV)
Delta E = 6.026323684307044E-002 1.63984684062588
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.847701440430964E-002 1.59124123335515
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.852202570216036E-002 1.59246605363431
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.228103371132
Vee = 149.400678704003
Vecp = 0.000000000000000E+000
T = 154.237630370679
State 2
---------
Vnn = 99.4498196070447
Ven = -556.991888936268
Vee = 149.272227805433
Vecp = 0.000000000000000E+000
T = 154.190130071228
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0581 -154.19965153
-0.0643 -154.20068139
-0.0711 -154.20007157
-0.0791 -154.20032208
-0.0926 -154.20150289
-0.1259 -154.20019924
-0.1788 -154.19943952
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0595 -154.13997169 0.05967984 1.62397191
-0.0650 -154.14113790 0.05954350 1.62026175
-0.0718 -154.14098888 0.05908269 1.60772258
-0.0817 -154.14078470 0.05953738 1.62009523
-0.0994 -154.14155452 0.05994838 1.63127907
-0.1339 -154.14166054 0.05853870 1.59291990
-0.1879 -154.14129072 0.05814880 1.58230993
=========== =================== =================== ===================
* Number of unique beta determinants 806387
* Number of unique alpha determinants 806387
.. >>>>> [ RES MEM : 7.593876 GB ] [ VIRT MEM : 15.258430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8557.577019 s ] [ CPU TIME: 589338.738368 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 10833082
* Number of threads for diagonalization 72
* Memory(Gb) 16.74918653070927
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1395791577 0.000142 0.136E-02 -154.0793196502 0.000130 0.136E-02
2 -154.1454631665 0.000006 0.154E-03 -154.0851034571 0.000006 0.175E-03
3 -154.1456182303 0.000001 0.166E-04 -154.0852535645 0.000001 0.226E-04
4 -154.1456438231 0.000000 0.131E-05 -154.0852819919 0.000000 0.154E-05
5 -154.1456469083 0.000000 0.296E-06 -154.0852857582 0.000000 0.570E-06
6 -154.1456475382 0.000000 0.464E-07 -154.0852867645 0.000000 0.110E-06
7 -154.1456476776 0.000000 0.102E-07 -154.0852870136 0.000000 0.195E-07
8 -154.1456477086 0.000000 0.240E-08 -154.0852870613 0.000000 0.370E-08
9 -154.1456477157 0.000000 0.602E-09 -154.0852870712 0.000000 0.802E-09
10 -154.1456477174 0.000000 0.138E-09 -154.0852870734 0.000000 0.204E-09
11 -154.1456477177 0.000000 0.323E-10 -154.0852870740 0.000000 0.558E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 19.409031 GB ] [ VIRT MEM : 28.527611 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13308.231676 s ] [ CPU TIME: 913393.791326 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.432102 GB ] [ VIRT MEM : 16.097420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13309.356569 s ] [ CPU TIME: 913401.205267 s ] <<<<< ..
* Energy of state 1 -154.1456477177234
* S^2 of state 1 0.1114166517661547E-09
* Energy of state 2 -154.0852870739830
* S^2 of state 2 0.3198039129909874E-10
* Saved determinants 10833082
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8751628 1.142645
# Total weight 0.8751628 1.194476
.. >>>>> [ RES MEM : 7.749352 GB ] [ VIRT MEM : 15.410248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13477.980487 s ] [ CPU TIME: 915283.859920 s ] <<<<< ..
* Number of generators 10706668
.. >>>>> [ RES MEM : 7.749352 GB ] [ VIRT MEM : 15.410248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13478.004822 s ] [ CPU TIME: 915285.608309 s ] <<<<< ..
* Number of selectors 10706668
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1456477177234
* PT2 Energy denominator -154.0852870739830
.. >>>>> [ RES MEM : 11.405865 GB ] [ VIRT MEM : 19.073837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13487.368240 s ] [ CPU TIME: 915624.208470 s ] <<<<< ..
* Number of generators 10618767
.. >>>>> [ RES MEM : 11.405865 GB ] [ VIRT MEM : 19.073837 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13487.391173 s ] [ CPU TIME: 915624.231294 s ] <<<<< ..
* Number of selectors 10618767
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 10905773
* Number of fragmented tasks 7712
* Number of threads for PT2 72
* Memory (Gb) 11.98947655443102
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1952573588 0.139E-02 0.2773503931 0.0093277930 579.2367
4 -154.1946612304 0.110E-02 0.2727874455 0.0092555817 752.9025
5 -154.1945232343 0.924E-03 0.2712874865 0.0092547504 830.8932
6 -154.1957792659 0.152E-02 0.2778606817 0.0094980747 898.8134
7 -154.1957748637 0.127E-02 0.2783333257 0.0094810862 980.2244
8 -154.1953339031 0.118E-02 0.2755551806 0.0094079689 1064.4392
9 -154.1953388066 0.104E-02 0.2752929728 0.0094168828 1129.4075
10 -154.1951589121 0.942E-03 0.2743197182 0.0093818882 1133.0343
11 -154.1951299104 0.866E-03 0.2743757686 0.0093680008 1177.9314
12 -154.1951176763 0.819E-03 0.2745785641 0.0093585209 1228.8873
14 -154.1947325429 0.736E-03 0.2725772035 0.0092857005 1290.9105
15 -154.1945843679 0.679E-03 0.2715481800 0.0092658096 1345.5125
18 -154.1950430593 0.613E-03 0.2744691342 0.0093372296 1378.1687
19 -154.1949385351 0.589E-03 0.2738720071 0.0093175488 1471.5444
20 -154.1950744032 0.575E-03 0.2745609786 0.0093453691 1522.6995
23 -154.1949812608 0.511E-03 0.2743609805 0.0093168906 1590.0035
24 -154.1950013590 0.490E-03 0.2744632796 0.0093195729 1594.3929
25 -154.1948967343 0.441E-03 0.2739021398 0.0092996699 1608.0094
27 -154.1948219621 0.412E-03 0.2733720671 0.0092902011 1683.7260
28 -154.1946869069 0.418E-03 0.2726624576 0.0092642998 1783.1604
29 -154.1946405941 0.406E-03 0.2722890923 0.0092598861 1805.6811
30 -154.1946687600 0.393E-03 0.2724286593 0.0092652990 1871.8248
31 -154.1947699963 0.376E-03 0.2728656240 0.0092884822 1894.5994
32 -154.1947652981 0.364E-03 0.2728384560 0.0092869845 1945.3380
33 -154.1947731646 0.353E-03 0.2730191218 0.0092843335 1967.3951
34 -154.1947060042 0.333E-03 0.2727448497 0.0092689811 2030.6045
40 -154.1948966371 0.329E-03 0.2738254498 0.0093053116 2062.6082
41 -154.1949029040 0.320E-03 0.2739491100 0.0093048573 2110.2034
42 -154.1949391220 0.319E-03 0.2741606660 0.0093106557 2142.4405
43 -154.1949705453 0.313E-03 0.2743771091 0.0093157264 2209.0090
45 -154.1949917844 0.302E-03 0.2745925675 0.0093169445 2224.3613
46 -154.1949846458 0.296E-03 0.2744880504 0.0093188876 2227.2250
47 -154.1949472050 0.294E-03 0.2742449376 0.0093129860 2233.1520
48 -154.1949165479 0.290E-03 0.2740182156 0.0093087802 2241.0014
49 -154.1948780325 0.293E-03 0.2738360326 0.0093004938 2251.5365
50 -154.1948458826 0.288E-03 0.2735682135 0.0092970721 2285.8375
51 -154.1948084777 0.285E-03 0.2733728455 0.0092897672 2321.8271
52 -154.1947263573 0.292E-03 0.2728762161 0.0092755103 2339.3134
53 -154.1947690597 0.288E-03 0.2730174793 0.0092867758 2343.9230
54 -154.1947183306 0.287E-03 0.2726925849 0.0092786884 2359.2627
55 -154.1946921625 0.283E-03 0.2725627019 0.0092730285 2382.1082
58 -154.1947338990 0.275E-03 0.2728262529 0.0092791514 2392.7579
61 -154.1947791269 0.262E-03 0.2731330655 0.0092862735 2415.1729
62 -154.1947490892 0.259E-03 0.2729736219 0.0092803193 2495.2233
71 -154.1946872013 0.236E-03 0.2725406969 0.0092719245 2498.7371
74 -154.1945985108 0.235E-03 0.2720292575 0.0092560644 2528.7669
76 -154.1946016343 0.229E-03 0.2720692014 0.0092558373 2536.5289
77 -154.1946499714 0.230E-03 0.2723392203 0.0092643714 2552.2734
78 -154.1946882914 0.230E-03 0.2725082997 0.0092725627 2589.3393
80 -154.1947201864 0.226E-03 0.2726933607 0.0092782335 2605.1180
84 -154.1947271701 0.216E-03 0.2726815561 0.0092812471 2628.8655
86 -154.1946820518 0.213E-03 0.2724831229 0.0092713969 2646.0572
87 -154.1946828705 0.211E-03 0.2724727330 0.0092719961 2675.7974
89 -154.1946972912 0.208E-03 0.2725120306 0.0092758927 2694.5747
91 -154.1946984314 0.203E-03 0.2724988001 0.0092767557 2707.3483
93 -154.1947120453 0.201E-03 0.2725381552 0.0092805964 2724.8216
96 -154.1947304715 0.197E-03 0.2726556756 0.0092835571 2746.4024
97 -154.1947318801 0.195E-03 0.2726617757 0.0092836127 2772.2968
103 -154.1947334131 0.183E-03 0.2726828897 0.0092837782 2792.2204
104 -154.1946823029 0.178E-03 0.2723690433 0.0092751427 2824.0201
107 -154.1946205017 0.177E-03 0.2720202634 0.0092637608 2825.1837
108 -154.1946102032 0.176E-03 0.2719458751 0.0092622752 2829.1930
109 -154.1946307215 0.172E-03 0.2720287632 0.0092669962 2843.5569
110 -154.1946315594 0.171E-03 0.2720050393 0.0092679297 2861.4949
112 -154.1946347349 0.171E-03 0.2720041918 0.0092691020 2863.3657
114 -154.1946083847 0.170E-03 0.2718698583 0.0092639749 2884.6579
115 -154.1945725243 0.166E-03 0.2716670486 0.0092573212 2894.9748
117 -154.1945764696 0.164E-03 0.2717139668 0.0092571879 2898.2752
118 -154.1945803077 0.162E-03 0.2717485982 0.0092576684 2900.0210
119 -154.1945790217 0.161E-03 0.2717265667 0.0092578574 2901.8481
120 -154.1945884049 0.160E-03 0.2717772048 0.0092595583 2944.2210
123 -154.1945907094 0.157E-03 0.2717545988 0.0092608729 2949.8715
124 -154.1945652084 0.158E-03 0.2715968726 0.0092566195 2968.7955
125 -154.1945521520 0.157E-03 0.2715131561 0.0092545325 2994.0884
127 -154.1945798211 0.157E-03 0.2716346471 0.0092604685 3047.4028
134 -154.1945748755 0.148E-03 0.2716593155 0.0092578454 3054.9592
136 -154.1946299057 0.153E-03 0.2719629478 0.0092679809 3068.8405
137 -154.1946498305 0.154E-03 0.2720636987 0.0092719494 3087.7987
139 -154.1946447075 0.152E-03 0.2720173928 0.0092714593 3099.6615
141 -154.1946681231 0.152E-03 0.2721418062 0.0092756732 3126.1474
146 -154.1946053727 0.149E-03 0.2718253689 0.0092630954 3155.7681
147 -154.1946045018 0.148E-03 0.2718249429 0.0092627602 3170.2744
150 -154.1946141970 0.148E-03 0.2718855119 0.0092643062 3176.2584
152 -154.1946100693 0.146E-03 0.2718731781 0.0092632855 3218.9712
153 -154.1946023592 0.146E-03 0.2718421774 0.0092615756 3236.2371
154 -154.1945897141 0.145E-03 0.2717536716 0.0092597873 3246.7501
156 -154.1945893988 0.146E-03 0.2717607387 0.0092594559 3250.6033
157 -154.1945939081 0.145E-03 0.2717511284 0.0092613672 3252.2946
159 -154.1945925665 0.144E-03 0.2717327036 0.0092616703 3290.0599
163 -154.1946039735 0.141E-03 0.2718232760 0.0092630187 3307.9355
168 -154.1946076934 0.137E-03 0.2718275235 0.0092641091 3324.5165
169 -154.1946054141 0.136E-03 0.2718205156 0.0092634959 3357.6453
171 -154.1945985364 0.134E-03 0.2718148491 0.0092612292 3359.6987
172 -154.1945971442 0.133E-03 0.2717921517 0.0092613814 3371.3499
173 -154.1945968565 0.132E-03 0.2717959498 0.0092612226 3403.0763
177 -154.1945655489 0.133E-03 0.2716097937 0.0092556729 3411.6198
182 -154.1945928723 0.131E-03 0.2717348471 0.0092614886 3458.6357
188 -154.1945831115 0.129E-03 0.2716495552 0.0092605711 3471.1294
189 -154.1945941232 0.128E-03 0.2717386994 0.0092619100 3484.1395
193 -154.1945818352 0.126E-03 0.2716463743 0.0092602366 3510.3053
194 -154.1945701530 0.126E-03 0.2715825443 0.0092580410 3530.3495
199 -154.1945761633 0.124E-03 0.2716647131 0.0092579214 3538.8794
201 -154.1945964083 0.124E-03 0.2717895031 0.0092612781 3556.1083
203 -154.1945936892 0.123E-03 0.2717782538 0.0092606163 3566.3747
205 -154.1945738453 0.122E-03 0.2716809412 0.0092565764 3578.0388
207 -154.1945628285 0.122E-03 0.2716251185 0.0092544390 3586.6307
208 -154.1945565800 0.122E-03 0.2715916485 0.0092532743 3591.2652
210 -154.1945503576 0.121E-03 0.2715627680 0.0092519177 3594.4720
213 -154.1945308681 0.119E-03 0.2714400879 0.0092489246 3611.0854
214 -154.1945273148 0.119E-03 0.2714125129 0.0092484440 3624.4490
215 -154.1945112459 0.119E-03 0.2713350763 0.0092452036 3640.4527
217 -154.1945011549 0.118E-03 0.2712549239 0.0092440222 3643.7459
220 -154.1944918757 0.117E-03 0.2711953936 0.0092424216 3661.3581
226 -154.1944971463 0.114E-03 0.2711835378 0.0092444873 3686.6804
227 -154.1944966767 0.114E-03 0.2711896380 0.0092442426 3702.1005
228 -154.1944954405 0.113E-03 0.2711947645 0.0092437547 3711.7832
230 -154.1944770586 0.113E-03 0.2710961814 0.0092402349 3722.2809
236 -154.1945391573 0.114E-03 0.2714181162 0.0092525615 3726.4001
239 -154.1945413859 0.115E-03 0.2714223174 0.0092531385 3753.7241
242 -154.1945522692 0.114E-03 0.2714917885 0.0092548290 3770.7978
247 -154.1945674078 0.113E-03 0.2715818774 0.0092574345 3807.4534
250 -154.1945835774 0.113E-03 0.2716833863 0.0092601413 3821.4544
254 -154.1945806579 0.112E-03 0.2716490063 0.0092601373 3827.5190
258 -154.1945725787 0.110E-03 0.2716537098 0.0092574385 3848.7448
263 -154.1945687616 0.109E-03 0.2716827777 0.0092551944 3860.1719
264 -154.1945599016 0.109E-03 0.2716323363 0.0092536257 3875.2306
270 -154.1945693389 0.108E-03 0.2717026832 0.0092547555 3884.9243
271 -154.1945575352 0.108E-03 0.2716495407 0.0092521973 3903.1530
275 -154.1945596520 0.108E-03 0.2716454204 0.0092530572 3916.2174
277 -154.1945589538 0.107E-03 0.2716416023 0.0092529118 3925.1470
281 -154.1945495694 0.107E-03 0.2715821982 0.0092513561 3940.3832
283 -154.1945483608 0.106E-03 0.2715922402 0.0092507072 3941.8555
284 -154.1945557042 0.106E-03 0.2716345886 0.0092520363 3966.5694
288 -154.1945635305 0.105E-03 0.2716756673 0.0092536439 3968.6166
294 -154.1945529698 0.102E-03 0.2716205577 0.0092515958 3991.9928
299 -154.1945322886 0.101E-03 0.2714907459 0.0092481896 4013.5594
302 -154.1945454061 0.101E-03 0.2715709734 0.0092504222 4028.0839
306 -154.1945285840 0.989E-04 0.2715094316 0.0092464663 4046.7476
310 -154.1945441730 0.985E-04 0.2715957333 0.0092494249 4067.5624
311 -154.1945437249 0.981E-04 0.2715929007 0.0092493846 4085.6403
317 -154.1945608714 0.967E-04 0.2717035928 0.0092519828 4096.7774
318 -154.1945594802 0.964E-04 0.2716955102 0.0092517322 4128.5717
340 -154.1945746272 0.943E-04 0.2717481626 0.0092551537 4131.1864
342 -154.1945701276 0.943E-04 0.2717278143 0.0092541658 4145.9987
343 -154.1945700672 0.940E-04 0.2717282435 0.0092541275 4148.1666
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 11.484238 GB ] [ VIRT MEM : 18.483040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17675.536126 s ] [ CPU TIME: 1203835.274560 s ] <<<<< ..
* Number of generators 10622117
.. >>>>> [ RES MEM : 11.484238 GB ] [ VIRT MEM : 18.483040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17675.559280 s ] [ CPU TIME: 1203835.297605 s ] <<<<< ..
* Number of selectors 10622117
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 10942328
* Number of fragmented tasks 8847
* Number of threads for PT2 72
* Memory (Gb) 11.98964216034859
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1374182057 0.600E-03 0.2875440217 0.0099433164 628.2858
4 -154.1375355200 0.393E-03 0.2880613042 0.0099723575 735.1359
5 -154.1372087450 0.459E-03 0.2861330528 0.0099168852 880.8956
6 -154.1369416627 0.470E-03 0.2852259697 0.0098533774 922.3017
7 -154.1371369959 0.430E-03 0.2859468825 0.0099044060 994.5877
8 -154.1367988457 0.504E-03 0.2840845605 0.0098388406 1101.6154
9 -154.1368103474 0.430E-03 0.2840933275 0.0098413205 1157.1209
10 -154.1361021188 0.802E-03 0.2799605398 0.0097127118 1237.6899
12 -154.1358627062 0.687E-03 0.2783648062 0.0096813407 1246.1396
13 -154.1361117253 0.653E-03 0.2795617155 0.0097362950 1269.9796
14 -154.1363898782 0.667E-03 0.2810761434 0.0097894805 1376.8166
15 -154.1364763268 0.626E-03 0.2816410169 0.0098034429 1425.0616
18 -154.1365039100 0.537E-03 0.2814775123 0.0098151703 1475.9807
19 -154.1365316508 0.508E-03 0.2817488826 0.0098156299 1563.7352
20 -154.1363411851 0.519E-03 0.2806402707 0.0097812987 1626.2347
22 -154.1363265867 0.470E-03 0.2807755268 0.0097697183 1642.2776
23 -154.1363112949 0.449E-03 0.2807497341 0.0097648280 1647.4698
24 -154.1363438805 0.431E-03 0.2807422849 0.0097778170 1702.1679
26 -154.1365489940 0.419E-03 0.2817542968 0.0098197038 1706.6086
27 -154.1364736130 0.410E-03 0.2813347717 0.0098050810 1800.9937
28 -154.1364045701 0.392E-03 0.2809304531 0.0097931616 1847.2596
29 -154.1364151160 0.379E-03 0.2809641738 0.0097957751 1880.9478
30 -154.1362754706 0.392E-03 0.2803035803 0.0097667602 2051.5890
33 -154.1361867581 0.360E-03 0.2795948162 0.0097570973 2055.9007
34 -154.1361545290 0.351E-03 0.2794673308 0.0097496231 2130.2222
35 -154.1360614523 0.354E-03 0.2788651380 0.0097351251 2146.6197
40 -154.1361681414 0.318E-03 0.2793909450 0.0097557410 2247.6107
42 -154.1362536852 0.316E-03 0.2798323986 0.0097723171 2274.5581
43 -154.1362729110 0.312E-03 0.2798743019 0.0097778660 2341.3976
47 -154.1362462735 0.285E-03 0.2795492601 0.0097790950 2391.9083
48 -154.1361873486 0.286E-03 0.2792033451 0.0097684411 2419.2452
50 -154.1361069580 0.290E-03 0.2787846926 0.0097533187 2488.4576
53 -154.1359648223 0.273E-03 0.2779040716 0.0097291365 2492.9346
54 -154.1359371974 0.269E-03 0.2778610115 0.0097207335 2517.4002
56 -154.1359387177 0.264E-03 0.2779626104 0.0097186018 2550.0475
58 -154.1359787971 0.259E-03 0.2781285325 0.0097276489 2561.4291
62 -154.1359535073 0.249E-03 0.2780381843 0.0097214231 2597.0898
63 -154.1358924008 0.253E-03 0.2777664541 0.0097083416 2606.6408
71 -154.1358764224 0.232E-03 0.2776424649 0.0097070441 2637.7804
74 -154.1358330556 0.224E-03 0.2774040569 0.0096982187 2664.7049
76 -154.1358671549 0.216E-03 0.2775801355 0.0097053779 2688.1908
78 -154.1359640176 0.225E-03 0.2781465860 0.0097224354 2723.7058
80 -154.1359432531 0.225E-03 0.2780150865 0.0097188508 2744.6433
82 -154.1359136236 0.217E-03 0.2778607272 0.0097128165 2781.2996
85 -154.1359168023 0.210E-03 0.2777951100 0.0097158170 2785.5469
86 -154.1359291066 0.205E-03 0.2779469429 0.0097155781 2786.7766
87 -154.1359130845 0.203E-03 0.2778908336 0.0097119001 2803.4317
89 -154.1358874806 0.200E-03 0.2777601103 0.0097066549 2822.7258
90 -154.1358820687 0.198E-03 0.2777298064 0.0097057718 2838.9070
91 -154.1359031642 0.197E-03 0.2778355838 0.0097100662 2859.1037
93 -154.1359248782 0.195E-03 0.2779347221 0.0097146640 2883.5924
97 -154.1358976651 0.190E-03 0.2778275897 0.0097087262 2934.0126
103 -154.1359497604 0.182E-03 0.2782097589 0.0097156503 2967.0992
106 -154.1359427375 0.181E-03 0.2781271495 0.0097158206 2973.4597
107 -154.1359441956 0.180E-03 0.2781505145 0.0097156904 2988.1217
109 -154.1359008925 0.172E-03 0.2779010824 0.0097076200 2992.3386
110 -154.1359112477 0.171E-03 0.2779876178 0.0097087450 3007.1887
111 -154.1359491521 0.173E-03 0.2782024347 0.0097156917 3029.6416
112 -154.1359199451 0.174E-03 0.2780400378 0.0097102190 3051.8716
114 -154.1359156754 0.172E-03 0.2779822248 0.0097104222 3059.0468
118 -154.1359299002 0.173E-03 0.2780221145 0.0097146214 3068.7466
119 -154.1359216373 0.172E-03 0.2779801763 0.0097127726 3093.2234
120 -154.1359136509 0.171E-03 0.2779320940 0.0097113403 3112.8082
122 -154.1359116154 0.168E-03 0.2779309346 0.0097104477 3148.2446
124 -154.1359243329 0.168E-03 0.2780455729 0.0097114910 3159.1981
125 -154.1359202606 0.166E-03 0.2780764200 0.0097091628 3192.1695
127 -154.1359552341 0.166E-03 0.2782323037 0.0097168336 3194.5379
128 -154.1359373801 0.165E-03 0.2781330317 0.0097135563 3213.2015
132 -154.1359251355 0.162E-03 0.2780203424 0.0097124058 3231.3826
135 -154.1359045465 0.160E-03 0.2779178254 0.0097081206 3237.1587
136 -154.1358817497 0.161E-03 0.2777914380 0.0097039647 3270.0804
138 -154.1358997886 0.158E-03 0.2778819808 0.0097074377 3303.7474
140 -154.1359120130 0.159E-03 0.2779573206 0.0097093243 3308.7577
143 -154.1358756652 0.156E-03 0.2777853255 0.0097016049 3316.3346
144 -154.1358831262 0.155E-03 0.2778381358 0.0097027839 3345.6128
147 -154.1358471038 0.153E-03 0.2776006511 0.0096972073 3352.3493
150 -154.1358509241 0.152E-03 0.2776411447 0.0096972469 3354.8085
151 -154.1358446681 0.152E-03 0.2776189948 0.0096957637 3413.3875
153 -154.1358524536 0.150E-03 0.2776764790 0.0096969213 3437.0646
156 -154.1358543757 0.148E-03 0.2776911248 0.0096970422 3448.3526
158 -154.1358412723 0.147E-03 0.2776118121 0.0096946740 3474.6259
159 -154.1358282655 0.147E-03 0.2775407698 0.0096921920 3518.4502
165 -154.1358671964 0.144E-03 0.2776998157 0.0097011900 3530.7648
169 -154.1358570751 0.143E-03 0.2776559233 0.0096991750 3541.2196
170 -154.1358705534 0.143E-03 0.2777457274 0.0097014229 3545.0218
171 -154.1358590115 0.143E-03 0.2776789691 0.0096992962 3557.5486
172 -154.1358458226 0.143E-03 0.2776151767 0.0096965745 3599.0463
176 -154.1358342539 0.140E-03 0.2775501223 0.0096945500 3600.5174
177 -154.1358560904 0.141E-03 0.2776722208 0.0096985898 3616.3407
181 -154.1358485649 0.137E-03 0.2776158046 0.0096977074 3644.6216
182 -154.1358357464 0.137E-03 0.2775408200 0.0096954102 3663.1544
188 -154.1357984403 0.136E-03 0.2773281017 0.0096886146 3669.2215
189 -154.1358045039 0.135E-03 0.2773743067 0.0096894154 3687.5043
190 -154.1358091841 0.136E-03 0.2773792332 0.0096910482 3696.8458
191 -154.1358218496 0.136E-03 0.2774409513 0.0096936957 3737.4122
197 -154.1358357582 0.134E-03 0.2774736394 0.0096974269 3747.4943
198 -154.1358407156 0.133E-03 0.2774944622 0.0096985079 3770.1427
201 -154.1358168082 0.131E-03 0.2773589837 0.0096940831 3782.0986
203 -154.1358236530 0.131E-03 0.2773848127 0.0096955851 3797.6025
207 -154.1358104715 0.128E-03 0.2772929153 0.0096938123 3832.4353
215 -154.1357842022 0.129E-03 0.2771802498 0.0096882417 3854.1728
218 -154.1358003664 0.129E-03 0.2772499625 0.0096919042 3885.7547
226 -154.1357926003 0.126E-03 0.2772033072 0.0096905561 3891.5046
228 -154.1358004281 0.125E-03 0.2772405425 0.0096922321 3906.3701
229 -154.1358041754 0.124E-03 0.2772459217 0.0096933644 3936.6317
231 -154.1358108580 0.123E-03 0.2772870450 0.0096944722 3947.9233
234 -154.1358139570 0.123E-03 0.2773006350 0.0096952207 3978.6062
239 -154.1358337217 0.122E-03 0.2774044815 0.0096988820 4021.7766
250 -154.1358793786 0.118E-03 0.2776936743 0.0097060739 4042.0977
256 -154.1359082191 0.118E-03 0.2778356250 0.0097121199 4046.8504
258 -154.1359027243 0.117E-03 0.2777993132 0.0097113296 4076.6788
259 -154.1359054487 0.117E-03 0.2778089454 0.0097120168 4103.1886
263 -154.1358846731 0.117E-03 0.2776696737 0.0097088356 4105.2112
264 -154.1358795900 0.117E-03 0.2776302264 0.0097082542 4121.0533
267 -154.1358593642 0.116E-03 0.2775048602 0.0097049782 4131.4939
271 -154.1358720081 0.116E-03 0.2775592458 0.0097077337 4147.9900
272 -154.1358745169 0.115E-03 0.2775783980 0.0097080271 4153.4973
275 -154.1358967035 0.115E-03 0.2777073997 0.0097119913 4165.6838
276 -154.1358882196 0.115E-03 0.2776568590 0.0097105540 4179.6235
277 -154.1358896699 0.114E-03 0.2776716907 0.0097105445 4191.4887
284 -154.1359023121 0.111E-03 0.2777588008 0.0097124612 4193.2370
289 -154.1359239425 0.111E-03 0.2778943665 0.0097160780 4215.1892
290 -154.1359232727 0.110E-03 0.2778958836 0.0097158449 4228.0979
293 -154.1359252488 0.109E-03 0.2779073426 0.0097161814 4245.0839
297 -154.1359348940 0.109E-03 0.2779763947 0.0097175756 4268.0335
299 -154.1359319639 0.108E-03 0.2779628399 0.0097169818 4269.4433
302 -154.1359245293 0.108E-03 0.2779383253 0.0097151805 4272.7113
303 -154.1359129433 0.108E-03 0.2778703776 0.0097131436 4285.5723
305 -154.1359164449 0.107E-03 0.2779048594 0.0097133794 4294.0068
308 -154.1359154407 0.107E-03 0.2778979922 0.0097131863 4305.0921
310 -154.1359146319 0.106E-03 0.2778928668 0.0097129883 4322.3619
313 -154.1359055595 0.105E-03 0.2778441240 0.0097113263 4342.6810
314 -154.1359010894 0.104E-03 0.2778160001 0.0097105460 4357.2637
316 -154.1358943505 0.104E-03 0.2777867682 0.0097090083 4363.7167
323 -154.1359263300 0.104E-03 0.2779558709 0.0097150338 4364.7231
325 -154.1359300776 0.103E-03 0.2779781611 0.0097156362 4366.7408
328 -154.1359423665 0.102E-03 0.2780524075 0.0097176477 4388.4957
329 -154.1359340934 0.102E-03 0.2780073463 0.0097161168 4393.1311
330 -154.1359457881 0.103E-03 0.2780687490 0.0097183364 4475.3636
354 -154.1359459876 0.986E-04 0.2780254319 0.0097194812 4513.0564
355 -154.1359537436 0.987E-04 0.2780665123 0.0097209424 4544.3305
356 -154.1359516824 0.984E-04 0.2780543062 0.0097205681 4547.4902
360 -154.1359464802 0.975E-04 0.2780142343 0.0097199150 4568.5811
367 -154.1359462045 0.959E-04 0.2780567796 0.0097187620 4575.6082
369 -154.1359432796 0.954E-04 0.2780556574 0.0097178646 4579.2526
370 -154.1359519561 0.955E-04 0.2781093806 0.0097192820 4583.9608
========== ================= =========== =============== =============== =================
n_d = 15320291
Using pt2-matching weight in selection
# PT2 weight 0.8751628 1.142645
# Total weight 0.8751628 1.194476
.. >>>>> [ RES MEM : 10.979000 GB ] [ VIRT MEM : 17.102165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22307.152244 s ] [ CPU TIME: 1518649.461227 s ] <<<<< ..
* Number of generators 10706668
.. >>>>> [ RES MEM : 10.979000 GB ] [ VIRT MEM : 17.102165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22307.174739 s ] [ CPU TIME: 1518649.483608 s ] <<<<< ..
* Number of selectors 10706668
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8354809 1.196915
# Total weight 0.8354809 1.251209
* Correlation ratio 0.9185002298353637
Summary at N_det = 10833082
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14564772 -154.08528707
# Excit. (au) 0.00000000 0.06036064
# Excit. (eV) 0.00000000 1.64249742
# PT2 -0.04891872 0.00009358 -0.05066488 0.00009552
# rPT2 -0.04847023 0.00009273 -0.05017720 0.00009460
#
# E+PT2 -154.19456643 0.00009358 -154.13595196 0.00009552
# E+rPT2 -154.19411795 0.00009273 -154.13546427 0.00009460
# Excit. (au) 0.00000000 0.00013235 0.05861448 0.00013373
# Excit. (eV) 0.00000000 0.00360140 1.59498180 0.00363891
# ============ ============================= =============================
N_det = 10833082
N_states = 2
N_sop = 415117
* State 1
< S^2 > = 1.114166517661547E-010
E = -154.145647717723
Variance = 0.271736321790256
PT norm = 9.619147341944852E-002
PT2 = -4.891871614787226E-002
rPT2 = -4.847023081755810E-002
E+PT2 = -154.194566433871 +/- 9.358474914632850E-005
E+rPT2 = -154.194117948541 +/- 9.272676695794917E-005
* State 2
< S^2 > = 3.198039129909874E-011
E = -154.085287073983
Variance = 0.278109380607420
PT norm = 9.858641882444366E-002
PT2 = -5.066488209237151E-002
rPT2 = -5.017719577781047E-002
E+PT2 = -154.135951956075 +/- 9.552430604205631E-005
E+rPT2 = -154.135464269761 +/- 9.460481516710044E-005
-----
Variational Energy difference (au | eV)
Delta E = 6.036064374038119E-002 1.64249741834420
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.861447779588194E-002 1.59498180422688
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.865367878013217E-002 1.59604851775805
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.233140156234
Vee = 149.387635837092
Vecp = 0.000000000000000E+000
T = 154.250036994373
State 2
---------
Vnn = 99.4498196070447
Ven = -556.989514489489
Vee = 149.254729430108
Vecp = 0.000000000000000E+000
T = 154.199678378353
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0534 -154.20163127
-0.0581 -154.20072358
-0.0643 -154.20087772
-0.0711 -154.20039631
-0.0791 -154.20047881
-0.0926 -154.20134852
-0.1259 -154.20030900
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0551 -154.14185268 0.05977858 1.62665870
-0.0595 -154.14104253 0.05968105 1.62400484
-0.0650 -154.14126810 0.05960962 1.62206107
-0.0718 -154.14112069 0.05927563 1.61297263
-0.0817 -154.14092058 0.05955823 1.62066274
-0.0994 -154.14148901 0.05985951 1.62886077
-0.1339 -154.14160873 0.05870027 1.59731640
=========== =================== =================== ===================
* Number of unique beta determinants 1461506
* Number of unique alpha determinants 1461506
.. >>>>> [ RES MEM : 15.437740 GB ] [ VIRT MEM : 24.180107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24755.038127 s ] [ CPU TIME: 1688616.157261 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 26081972
* Number of threads for diagonalization 72
* Memory(Gb) 38.90763868018985
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1449403034 0.000344 0.200E-02 -154.0846269969 0.000302 0.198E-02
2 -154.1535423737 0.000019 0.332E-03 -154.0931431576 0.000015 0.370E-03
3 -154.1538512104 0.000004 0.286E-04 -154.0934344225 0.000003 0.373E-04
4 -154.1539022883 0.000001 0.303E-05 -154.0934890130 0.000000 0.315E-05
5 -154.1539094642 0.000000 0.779E-06 -154.0934966476 0.000000 0.107E-05
6 -154.1539112891 0.000000 0.154E-06 -154.0934987171 0.000000 0.223E-06
7 -154.1539117762 0.000000 0.436E-07 -154.0934992354 0.000000 0.418E-07
8 -154.1539119068 0.000000 0.119E-07 -154.0934993412 0.000000 0.836E-08
9 -154.1539119422 0.000000 0.337E-08 -154.0934993651 0.000000 0.217E-08
10 -154.1539119514 0.000000 0.796E-09 -154.0934993713 0.000000 0.637E-09
11 -154.1539119536 0.000000 0.159E-09 -154.0934993731 0.000000 0.190E-09
12 -154.1539119541 0.000000 0.307E-10 -154.0934993736 0.000000 0.486E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 43.019794 GB ] [ VIRT MEM : 54.108509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54253.621364 s ] [ CPU TIME: 3727812.549499 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.231178 GB ] [ VIRT MEM : 23.987396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54256.578472 s ] [ CPU TIME: 3727819.160089 s ] <<<<< ..
* Energy of state 1 -154.1539119541011
* S^2 of state 1 0.1415313974349375E-10
* Energy of state 2 -154.0934993735734
* S^2 of state 2 0.3337921177850083E-11
* Saved determinants 26081972
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8354809 1.196915
# Total weight 0.8354809 1.249179
.. >>>>> [ RES MEM : 15.073181 GB ] [ VIRT MEM : 21.118195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54666.732635 s ] [ CPU TIME: 3732197.609980 s ] <<<<< ..
* Number of generators 25813064
.. >>>>> [ RES MEM : 15.073181 GB ] [ VIRT MEM : 21.118195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54666.788998 s ] [ CPU TIME: 3732201.658499 s ] <<<<< ..
* Number of selectors 25813064
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1539119541011
* PT2 Energy denominator -154.0934993735734
.. >>>>> [ RES MEM : 23.708061 GB ] [ VIRT MEM : 29.765976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54690.563750 s ] [ CPU TIME: 3733052.205849 s ] <<<<< ..
* Number of generators 25599431
.. >>>>> [ RES MEM : 23.708061 GB ] [ VIRT MEM : 29.765976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54690.616982 s ] [ CPU TIME: 3733052.258895 s ] <<<<< ..
* Number of selectors 25599431
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 25890726
* Number of fragmented tasks 7930
* Number of threads for PT2 72
* Memory (Gb) 15.94350299749523
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1979262941 0.546E-03 0.2500807353 0.0081073365 1135.3874
4 -154.1972708137 0.784E-03 0.2466757804 0.0079858734 1357.8681
5 -154.1966365623 0.101E-02 0.2426762027 0.0078897778 1562.0404
6 -154.1960919530 0.995E-03 0.2393101852 0.0077976278 1763.2514
7 -154.1956703260 0.942E-03 0.2372864408 0.0077124905 1930.3522
8 -154.1957937693 0.818E-03 0.2378358767 0.0077380832 2085.3283
9 -154.1958759208 0.727E-03 0.2375579251 0.0077815003 2227.3468
10 -154.1961510621 0.695E-03 0.2390565711 0.0078372925 2362.0743
12 -154.1956334236 0.675E-03 0.2361020345 0.0077454349 2482.7662
14 -154.1960063843 0.659E-03 0.2384348784 0.0078052347 2668.1932
15 -154.1962824403 0.681E-03 0.2402311412 0.0078498394 2689.3033
17 -154.1964540492 0.675E-03 0.2407142661 0.0078971813 2759.1162
18 -154.1963484898 0.608E-03 0.2405533082 0.0078623764 2836.1763
19 -154.1962753114 0.579E-03 0.2402020870 0.0078481391 3000.8622
20 -154.1963026658 0.550E-03 0.2403635892 0.0078533266 3085.4212
21 -154.1960184507 0.591E-03 0.2389811546 0.0077938502 3148.7583
23 -154.1958995158 0.545E-03 0.2385283356 0.0077658148 3151.7591
24 -154.1958366167 0.525E-03 0.2381861508 0.0077533881 3279.6883
25 -154.1958378264 0.486E-03 0.2381768800 0.0077538724 3300.3527
26 -154.1957735855 0.471E-03 0.2379337664 0.0077387345 3330.9742
27 -154.1956181765 0.480E-03 0.2371492901 0.0077075755 3475.6862
28 -154.1957138454 0.465E-03 0.2378288550 0.0077208551 3604.4382
29 -154.1956539138 0.452E-03 0.2373974548 0.0077123486 3675.9867
30 -154.1958721825 0.489E-03 0.2386887858 0.0077501791 3753.9646
32 -154.1957885713 0.482E-03 0.2383494168 0.0077305710 3919.6153
34 -154.1958112072 0.467E-03 0.2384713359 0.0077352806 4044.5186
35 -154.1959015730 0.463E-03 0.2389004672 0.0077534249 4084.1052
39 -154.1960180540 0.435E-03 0.2396634615 0.0077709296 4187.0328
41 -154.1960011266 0.419E-03 0.2396107861 0.0077664592 4312.6777
42 -154.1959421634 0.411E-03 0.2393346933 0.0077535123 4326.3392
43 -154.1959134275 0.403E-03 0.2391185572 0.0077497540 4463.2578
44 -154.1958256373 0.403E-03 0.2386040729 0.0077341796 4503.6142
47 -154.1957095261 0.393E-03 0.2380571450 0.0077098022 4602.8338
49 -154.1956607506 0.368E-03 0.2376961311 0.0077035159 4610.7446
50 -154.1956381487 0.362E-03 0.2375531592 0.0076997051 4726.9463
51 -154.1956260301 0.355E-03 0.2375399550 0.0076957437 4745.0302
53 -154.1955852823 0.339E-03 0.2372910779 0.0076882625 4746.2833
54 -154.1955802378 0.332E-03 0.2371879158 0.0076891027 4881.1241
58 -154.1956144520 0.306E-03 0.2373696393 0.0076947344 4912.3975
59 -154.1956154699 0.301E-03 0.2373884257 0.0076944893 4917.8437
60 -154.1955709681 0.299E-03 0.2371382281 0.0076862537 5025.4837
67 -154.1955078711 0.270E-03 0.2367766979 0.0076758253 5061.1542
69 -154.1955008992 0.258E-03 0.2367251717 0.0076750782 5103.6882
71 -154.1954482441 0.256E-03 0.2364167298 0.0076653342 5123.7656
73 -154.1954571924 0.253E-03 0.2363932936 0.0076688558 5150.5952
74 -154.1954679029 0.250E-03 0.2364556702 0.0076708201 5204.1843
75 -154.1954625852 0.247E-03 0.2363969435 0.0076707290 5219.7711
76 -154.1954031106 0.251E-03 0.2360839251 0.0076594915 5227.5176
77 -154.1953621470 0.251E-03 0.2358563484 0.0076518167 5250.3633
78 -154.1953536281 0.248E-03 0.2358307241 0.0076497754 5272.3434
80 -154.1953559646 0.243E-03 0.2358903256 0.0076491195 5332.1960
83 -154.1954682943 0.255E-03 0.2365226622 0.0076694351 5378.5077
84 -154.1954719416 0.252E-03 0.2365285584 0.0076703250 5394.7100
85 -154.1954815173 0.249E-03 0.2365921525 0.0076717469 5398.4171
86 -154.1954986848 0.247E-03 0.2366997578 0.0076744876 5450.5692
87 -154.1955245347 0.245E-03 0.2368961801 0.0076775200 5458.4907
89 -154.1954811903 0.241E-03 0.2365725324 0.0076722761 5486.1954
91 -154.1954916634 0.237E-03 0.2365791197 0.0076758737 5567.0233
92 -154.1954801776 0.235E-03 0.2364982543 0.0076743134 5590.2493
93 -154.1954939398 0.233E-03 0.2365766287 0.0076766830 5597.7233
94 -154.1955231130 0.232E-03 0.2367666646 0.0076812998 5602.7201
96 -154.1955021598 0.229E-03 0.2366412093 0.0076778453 5621.3092
97 -154.1955200046 0.227E-03 0.2367059246 0.0076822983 5659.1706
98 -154.1955509378 0.227E-03 0.2368686925 0.0076882461 5673.5954
101 -154.1955323809 0.218E-03 0.2367368211 0.0076858016 5679.5527
103 -154.1955547545 0.215E-03 0.2368627144 0.0076897131 5728.7949
104 -154.1955470328 0.213E-03 0.2368097264 0.0076885310 5753.8526
105 -154.1955599414 0.212E-03 0.2369005099 0.0076901644 5795.8793
107 -154.1955420255 0.209E-03 0.2368469170 0.0076855416 5812.2729
109 -154.1955440159 0.205E-03 0.2369231581 0.0076839707 5815.0971
111 -154.1955179758 0.203E-03 0.2367941201 0.0076788893 5873.5830
113 -154.1955083543 0.200E-03 0.2366931599 0.0076782883 5908.0857
114 -154.1955058698 0.198E-03 0.2366697086 0.0076780415 5924.9062
115 -154.1954876208 0.197E-03 0.2365556916 0.0076749367 5954.4371
117 -154.1954749378 0.196E-03 0.2364514622 0.0076735035 5959.3156
118 -154.1954828829 0.195E-03 0.2364899383 0.0076751165 5965.1571
120 -154.1954656763 0.193E-03 0.2363868735 0.0076719685 5991.0583
122 -154.1954746945 0.190E-03 0.2364601383 0.0076729158 6027.2785
123 -154.1954886479 0.189E-03 0.2365882731 0.0076740769 6053.0739
124 -154.1954389753 0.188E-03 0.2362922876 0.0076654301 6098.7134
125 -154.1954375194 0.186E-03 0.2362881318 0.0076649749 6112.6845
126 -154.1954212822 0.185E-03 0.2361871534 0.0076622022 6171.5632
129 -154.1954440664 0.184E-03 0.2362456860 0.0076682856 6185.0001
131 -154.1954515757 0.182E-03 0.2362967280 0.0076692550 6221.5216
134 -154.1954322306 0.176E-03 0.2362431466 0.0076641957 6254.1153
136 -154.1953991194 0.175E-03 0.2360623467 0.0076579885 6312.2554
137 -154.1953898598 0.174E-03 0.2360044994 0.0076565070 6344.4513
138 -154.1953524657 0.177E-03 0.2357843623 0.0076500371 6384.8519
143 -154.1953450248 0.175E-03 0.2357729115 0.0076478940 6398.9220
144 -154.1953505013 0.174E-03 0.2358142087 0.0076486820 6406.8694
145 -154.1953518647 0.173E-03 0.2358154095 0.0076490323 6416.8823
146 -154.1953591527 0.171E-03 0.2358658467 0.0076500511 6427.6948
147 -154.1953845450 0.168E-03 0.2360312163 0.0076539298 6497.6674
148 -154.1953772794 0.167E-03 0.2359975194 0.0076523585 6542.8865
152 -154.1953527816 0.164E-03 0.2358787202 0.0076474560 6565.8887
153 -154.1953633139 0.163E-03 0.2359375691 0.0076493899 6595.8055
154 -154.1953642845 0.162E-03 0.2359433822 0.0076495097 6601.9037
155 -154.1953692703 0.161E-03 0.2359818413 0.0076501516 6630.6722
156 -154.1953991431 0.163E-03 0.2361817228 0.0076547618 6660.9497
157 -154.1954034840 0.162E-03 0.2361870298 0.0076561341 6700.6522
158 -154.1954061638 0.161E-03 0.2361919151 0.0076567730 6755.4207
162 -154.1953546122 0.159E-03 0.2359149122 0.0076469471 6761.3202
165 -154.1953837771 0.159E-03 0.2360883193 0.0076517570 6824.5445
169 -154.1953613779 0.156E-03 0.2359664898 0.0076477084 6844.1610
170 -154.1953744076 0.156E-03 0.2360452820 0.0076498994 6875.7370
171 -154.1953831418 0.155E-03 0.2360860410 0.0076516746 6889.7770
172 -154.1953771023 0.154E-03 0.2360603347 0.0076503825 6947.6771
173 -154.1953504393 0.156E-03 0.2358969626 0.0076458652 6951.7774
175 -154.1953567866 0.154E-03 0.2359353071 0.0076471205 6993.5762
177 -154.1953674163 0.154E-03 0.2359779478 0.0076495176 7020.2044
181 -154.1953449636 0.150E-03 0.2358790280 0.0076446995 7057.3884
182 -154.1953370141 0.149E-03 0.2358200249 0.0076435383 7087.0785
184 -154.1953209932 0.148E-03 0.2357000248 0.0076413612 7098.2438
185 -154.1953037107 0.148E-03 0.2356014431 0.0076383241 7107.6652
188 -154.1953486039 0.150E-03 0.2358798585 0.0076455489 7134.2249
190 -154.1953597208 0.149E-03 0.2359476685 0.0076474387 7164.0573
192 -154.1953390447 0.148E-03 0.2358400642 0.0076435953 7172.0828
193 -154.1953312953 0.148E-03 0.2358022277 0.0076419916 7207.6940
194 -154.1953253018 0.147E-03 0.2357752950 0.0076406791 7272.3337
199 -154.1953133518 0.146E-03 0.2356708942 0.0076391402 7282.3176
201 -154.1953045619 0.145E-03 0.2356277702 0.0076373199 7328.7030
205 -154.1953574229 0.147E-03 0.2359321437 0.0076467914 7354.6357
208 -154.1953802773 0.147E-03 0.2360405519 0.0076517320 7356.9011
211 -154.1953775857 0.145E-03 0.2360374450 0.0076509279 7365.9785
212 -154.1953761825 0.144E-03 0.2360333062 0.0076505251 7386.4101
214 -154.1953760793 0.143E-03 0.2360513784 0.0076499526 7397.2684
215 -154.1953791970 0.142E-03 0.2360641360 0.0076506316 7416.9151
216 -154.1953874434 0.141E-03 0.2361048746 0.0076523667 7465.7814
218 -154.1953733319 0.140E-03 0.2360205181 0.0076499565 7480.8831
221 -154.1953634559 0.139E-03 0.2359651070 0.0076482470 7484.2853
223 -154.1953452974 0.138E-03 0.2358588832 0.0076451055 7492.3123
224 -154.1953627681 0.139E-03 0.2359655714 0.0076480565 7516.1571
226 -154.1953214262 0.138E-03 0.2357048278 0.0076411951 7546.1809
228 -154.1953375499 0.137E-03 0.2357827775 0.0076444280 7554.6122
229 -154.1953311838 0.137E-03 0.2357516782 0.0076431404 7555.9260
230 -154.1953408778 0.137E-03 0.2358041968 0.0076450204 7596.2898
231 -154.1953335477 0.136E-03 0.2357677737 0.0076436072 7630.0523
234 -154.1953196550 0.135E-03 0.2357042527 0.0076407150 7634.7941
235 -154.1953244006 0.134E-03 0.2357468696 0.0076412475 7647.7994
236 -154.1953034627 0.135E-03 0.2356118493 0.0076379953 7649.3274
237 -154.1953046605 0.134E-03 0.2356265203 0.0076380335 7705.2992
241 -154.1953137232 0.132E-03 0.2356500034 0.0076404930 7762.3982
248 -154.1953157360 0.132E-03 0.2356182166 0.0076419932 7772.1824
250 -154.1953030404 0.131E-03 0.2355461859 0.0076397062 7851.3637
255 -154.1953142503 0.130E-03 0.2356083452 0.0076417387 7873.3256
260 -154.1953010542 0.129E-03 0.2355293157 0.0076393981 7889.5711
263 -154.1952772176 0.128E-03 0.2353870544 0.0076352217 7915.3973
264 -154.1952742051 0.128E-03 0.2353679352 0.0076347050 7989.8386
270 -154.1952760186 0.125E-03 0.2354106585 0.0076340825 8004.5768
271 -154.1952888975 0.125E-03 0.2354893564 0.0076361824 8005.7501
272 -154.1953054600 0.126E-03 0.2355796563 0.0076392902 8019.2079
275 -154.1953036628 0.126E-03 0.2355839584 0.0076386515 8027.5614
276 -154.1953100681 0.126E-03 0.2356180420 0.0076398487 8045.3269
277 -154.1953180959 0.126E-03 0.2356611792 0.0076413782 8061.4722
278 -154.1953125262 0.125E-03 0.2356237410 0.0076405277 8066.0652
279 -154.1953273856 0.126E-03 0.2357060602 0.0076432859 8079.3674
282 -154.1953585125 0.125E-03 0.2359153755 0.0076480086 8087.7883
284 -154.1953706931 0.124E-03 0.2359828396 0.0076501616 8104.7977
287 -154.1953738880 0.124E-03 0.2359793610 0.0076513378 8155.7280
294 -154.1953857118 0.122E-03 0.2360387151 0.0076538252 8220.5395
297 -154.1953900510 0.119E-03 0.2360800811 0.0076541344 8261.5991
305 -154.1954197665 0.118E-03 0.2362469943 0.0076596140 8295.4632
307 -154.1954145754 0.117E-03 0.2362152472 0.0076587015 8297.7178
310 -154.1954100161 0.116E-03 0.2361908862 0.0076579039 8309.2641
311 -154.1954014706 0.116E-03 0.2361431625 0.0076563211 8325.0489
312 -154.1953767557 0.115E-03 0.2360152055 0.0076514457 8357.8739
314 -154.1953939943 0.115E-03 0.2361158078 0.0076544091 8377.3848
316 -154.1953942906 0.114E-03 0.2361221574 0.0076542599 8399.5306
319 -154.1954030552 0.114E-03 0.2361773281 0.0076556230 8416.3993
320 -154.1954158340 0.114E-03 0.2362479106 0.0076579257 8428.8042
325 -154.1954314089 0.113E-03 0.2363200354 0.0076611509 8446.1452
328 -154.1954006384 0.113E-03 0.2361229274 0.0076561726 8487.7432
330 -154.1953960518 0.113E-03 0.2361032618 0.0076552206 8490.6627
331 -154.1953904082 0.113E-03 0.2360687961 0.0076542846 8505.3041
332 -154.1953964418 0.112E-03 0.2360980583 0.0076555223 8520.1404
335 -154.1953883159 0.112E-03 0.2360489651 0.0076541105 8539.9373
342 -154.1953719200 0.111E-03 0.2359479564 0.0076514228 8551.6554
343 -154.1953728137 0.111E-03 0.2359538834 0.0076515478 8562.3844
346 -154.1953551339 0.109E-03 0.2358746506 0.0076477479 8618.9273
350 -154.1953579883 0.108E-03 0.2359082592 0.0076478134 8626.6878
356 -154.1953646557 0.106E-03 0.2359493831 0.0076489389 8629.5783
357 -154.1953629054 0.106E-03 0.2359445594 0.0076484844 8682.7384
360 -154.1953499783 0.105E-03 0.2358883389 0.0076457602 8697.1337
364 -154.1953622616 0.104E-03 0.2360045112 0.0076467508 8701.2943
367 -154.1953550745 0.104E-03 0.2359684105 0.0076453253 8738.8951
371 -154.1953585780 0.103E-03 0.2360050882 0.0076454686 8797.1360
377 -154.1953671597 0.102E-03 0.2360730749 0.0076465507 8812.3719
380 -154.1953733549 0.102E-03 0.2361041034 0.0076477768 8813.4994
381 -154.1953720072 0.101E-03 0.2360848717 0.0076478051 8841.0575
385 -154.1953826943 0.101E-03 0.2361540330 0.0076495334 8881.1907
388 -154.1953924262 0.101E-03 0.2361960463 0.0076516742 8909.3661
389 -154.1953926188 0.101E-03 0.2361945425 0.0076517901 8924.4813
395 -154.1953925621 0.998E-04 0.2361762227 0.0076522479 8942.9491
399 -154.1953892968 0.993E-04 0.2361543534 0.0076517911 8963.6019
401 -154.1953870202 0.988E-04 0.2361387947 0.0076515054 8984.7742
405 -154.1953788852 0.983E-04 0.2360786273 0.0076503982 8989.7753
406 -154.1953788583 0.980E-04 0.2360780417 0.0076503957 9008.6414
411 -154.1953776084 0.971E-04 0.2360468148 0.0076508357 9021.0834
413 -154.1953699220 0.968E-04 0.2359995019 0.0076495696 9050.9903
420 -154.1953617082 0.963E-04 0.2359474558 0.0076482577 9067.7774
421 -154.1953540239 0.964E-04 0.2359010120 0.0076469482 9095.3516
424 -154.1953513809 0.958E-04 0.2358876184 0.0076464251 9117.1834
430 -154.1953484570 0.948E-04 0.2358673941 0.0076460044 9169.9083
437 -154.1953685601 0.937E-04 0.2359700359 0.0076499335 9182.8943
440 -154.1953538102 0.936E-04 0.2358788910 0.0076475488 9186.5445
442 -154.1953521275 0.932E-04 0.2358670387 0.0076472958 9198.1324
446 -154.1953559819 0.931E-04 0.2358847075 0.0076481615 9206.1169
450 -154.1953488906 0.926E-04 0.2358420503 0.0076469020 9233.7304
454 -154.1953538377 0.921E-04 0.2358713816 0.0076477717 9255.8994
455 -154.1953466784 0.922E-04 0.2358269442 0.0076465677 9271.0173
462 -154.1953466375 0.910E-04 0.2358179840 0.0076467444 9283.9112
463 -154.1953471866 0.908E-04 0.2358187060 0.0076468949 9324.7212
473 -154.1953697197 0.904E-04 0.2359392342 0.0076511971 9335.2885
474 -154.1953677187 0.902E-04 0.2359202530 0.0076510259 9363.6403
483 -154.1953808286 0.893E-04 0.2360055301 0.0076530721 9385.9475
484 -154.1953802461 0.891E-04 0.2360028939 0.0076529601 9387.9362
489 -154.1953807336 0.887E-04 0.2360159768 0.0076528232 9393.3330
490 -154.1953819536 0.885E-04 0.2360201382 0.0076531048 9418.6920
492 -154.1953762539 0.883E-04 0.2359841065 0.0076521402 9426.0791
493 -154.1953777617 0.881E-04 0.2359982385 0.0076522693 9434.4516
494 -154.1953836767 0.882E-04 0.2360312083 0.0076533474 9444.5263
496 -154.1953913198 0.881E-04 0.2360899301 0.0076542618 9468.8719
505 -154.1953828530 0.868E-04 0.2360387937 0.0076528148 9473.4379
513 -154.1953689658 0.861E-04 0.2359688961 0.0076500920 9478.4942
515 -154.1953681622 0.859E-04 0.2359608429 0.0076500566 9485.6405
518 -154.1953691459 0.857E-04 0.2359794924 0.0076499535 9494.3456
520 -154.1953815322 0.858E-04 0.2360466707 0.0076522816 9514.2654
525 -154.1953620793 0.858E-04 0.2359283278 0.0076490072 9528.7465
528 -154.1953629942 0.855E-04 0.2359345211 0.0076492201 9577.2949
531 -154.1953511304 0.854E-04 0.2358562220 0.0076473769 9603.6866
539 -154.1953437096 0.847E-04 0.2358389144 0.0076454447 9607.4517
544 -154.1953374018 0.842E-04 0.2358003717 0.0076443189 9632.6662
545 -154.1953371068 0.841E-04 0.2357945755 0.0076443737 9640.2714
548 -154.1953391205 0.839E-04 0.2358112433 0.0076445400 9643.3393
552 -154.1953394381 0.835E-04 0.2358187009 0.0076444666 9687.2235
558 -154.1953346614 0.827E-04 0.2357952803 0.0076435140 9712.6043
559 -154.1953279429 0.828E-04 0.2357558713 0.0076423393 9783.1810
583 -154.1953131759 0.804E-04 0.2356753102 0.0076395278 9786.4892
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 27.310604 GB ] [ VIRT MEM : 40.212349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64577.639381 s ] [ CPU TIME: 4428552.786994 s ] <<<<< ..
* Number of generators 25616995
.. >>>>> [ RES MEM : 27.310604 GB ] [ VIRT MEM : 40.212349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64577.694571 s ] [ CPU TIME: 4428552.841996 s ] <<<<< ..
* Number of selectors 25616995
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 25940644
* Number of fragmented tasks 9038
* Number of threads for PT2 72
* Memory (Gb) 15.94437126684934
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1388596820 0.722E-03 0.2512513946 0.0086225478 1161.1749
4 -154.1377935755 0.122E-02 0.2473625397 0.0083541894 1422.5909
5 -154.1374776469 0.970E-03 0.2455972503 0.0082975179 1627.5030
6 -154.1372990291 0.803E-03 0.2447793013 0.0082623711 1818.2429
7 -154.1370101559 0.737E-03 0.2436665474 0.0081913740 2023.1979
8 -154.1366987048 0.655E-03 0.2421348223 0.0081254582 2227.3229
9 -154.1366296464 0.567E-03 0.2421660983 0.0080976811 2412.6459
12 -154.1362108066 0.478E-03 0.2397558706 0.0080169319 2528.1471
13 -154.1363361386 0.454E-03 0.2405212278 0.0080380435 2544.7613
14 -154.1365374267 0.475E-03 0.2416254399 0.0080761312 2774.2608
15 -154.1364192112 0.457E-03 0.2410057815 0.0080525028 2875.9928
18 -154.1364111131 0.433E-03 0.2413571363 0.0080384099 2918.0393
19 -154.1362093418 0.454E-03 0.2402447877 0.0080007810 3119.4539
20 -154.1362779784 0.436E-03 0.2405453033 0.0080161068 3256.9430
22 -154.1365271954 0.470E-03 0.2419084565 0.0080621722 3310.2332
23 -154.1363352640 0.489E-03 0.2407350254 0.0080300505 3389.6480
24 -154.1364847862 0.492E-03 0.2415886043 0.0080563787 3433.1039
25 -154.1365715090 0.482E-03 0.2421178150 0.0080714249 3526.1639
27 -154.1367226780 0.475E-03 0.2429169022 0.0081000576 3685.6391
28 -154.1367997351 0.473E-03 0.2432831243 0.0081172379 3710.2239
29 -154.1369238386 0.474E-03 0.2439810926 0.0081395076 3889.4508
30 -154.1370257437 0.469E-03 0.2444700049 0.0081610732 4018.9819
32 -154.1370398004 0.446E-03 0.2446155045 0.0081615417 4098.7219
33 -154.1371878893 0.457E-03 0.2454880324 0.0081875586 4159.2262
34 -154.1370487778 0.443E-03 0.2448039893 0.0081595258 4232.4379
35 -154.1372248718 0.465E-03 0.2458775581 0.0081897247 4401.5869
39 -154.1371124354 0.419E-03 0.2453745497 0.0081644831 4421.7790
40 -154.1371760262 0.413E-03 0.2456507136 0.0081783479 4534.4879
41 -154.1372274056 0.406E-03 0.2458357293 0.0081910085 4569.5939
42 -154.1371457922 0.397E-03 0.2454313592 0.0081742756 4648.7372
43 -154.1371526942 0.388E-03 0.2455133839 0.0081743387 4742.0642
45 -154.1371321987 0.374E-03 0.2453310971 0.0081722119 4751.7747
47 -154.1372228862 0.373E-03 0.2459404463 0.0081859426 4890.2919
49 -154.1372012724 0.359E-03 0.2459494139 0.0081780413 5011.3672
51 -154.1371660836 0.345E-03 0.2457587100 0.0081712206 5039.6146
52 -154.1371482806 0.341E-03 0.2456771228 0.0081675283 5122.8549
53 -154.1371430041 0.334E-03 0.2456111220 0.0081677565 5137.9010
55 -154.1371795442 0.323E-03 0.2457400948 0.0081767294 5162.1299
56 -154.1372190709 0.320E-03 0.2459473462 0.0081843579 5230.3871
60 -154.1372511731 0.296E-03 0.2461048810 0.0081907461 5320.9039
61 -154.1371898870 0.298E-03 0.2457581104 0.0081797106 5349.3229
63 -154.1371415186 0.283E-03 0.2454701416 0.0081714217 5351.0039
67 -154.1372128895 0.282E-03 0.2458755170 0.0081841288 5391.6480
69 -154.1372880185 0.281E-03 0.2462822381 0.0081980041 5393.3069
70 -154.1373181970 0.278E-03 0.2464269300 0.0082045335 5410.3944
71 -154.1373940003 0.285E-03 0.2468798459 0.0082176642 5449.9578
72 -154.1373657349 0.286E-03 0.2467297678 0.0082120774 5476.2739
74 -154.1373599959 0.283E-03 0.2466177378 0.0082136446 5503.1039
75 -154.1373362583 0.280E-03 0.2464924724 0.0082090747 5574.4900
77 -154.1373011627 0.274E-03 0.2462968258 0.0082021428 5590.1449
78 -154.1372348554 0.271E-03 0.2459166419 0.0081900054 5638.8099
79 -154.1372953835 0.275E-03 0.2462100701 0.0082020376 5669.6040
80 -154.1372826100 0.272E-03 0.2461895989 0.0081980107 5674.6159
81 -154.1372336722 0.273E-03 0.2459146652 0.0081891210 5690.3869
83 -154.1372228256 0.267E-03 0.2458177118 0.0081879928 5693.2299
84 -154.1372209067 0.264E-03 0.2458341139 0.0081867734 5777.3009
86 -154.1371955002 0.260E-03 0.2457219529 0.0081809921 5835.3575
91 -154.1371310909 0.252E-03 0.2453807734 0.0081685415 5902.9770
92 -154.1371325979 0.249E-03 0.2453868967 0.0081689189 5971.4890
97 -154.1371350580 0.244E-03 0.2453449325 0.0081705779 5978.7934
98 -154.1371093046 0.243E-03 0.2451857071 0.0081663997 6094.9129
104 -154.1370560353 0.241E-03 0.2448364888 0.0081578079 6096.2449
105 -154.1370474250 0.239E-03 0.2447771040 0.0081565678 6127.2002
107 -154.1369674314 0.238E-03 0.2443320330 0.0081416057 6158.1789
108 -154.1369452962 0.237E-03 0.2441962813 0.0081378985 6165.1329
109 -154.1369584447 0.235E-03 0.2442507268 0.0081407181 6173.8480
111 -154.1369818419 0.237E-03 0.2443938193 0.0081446192 6233.4264
114 -154.1369832437 0.233E-03 0.2443948193 0.0081454503 6296.5929
115 -154.1369852209 0.231E-03 0.2444029266 0.0081458568 6302.3151
118 -154.1369377327 0.230E-03 0.2440893571 0.0081387307 6351.7900
120 -154.1368896336 0.230E-03 0.2438000181 0.0081306329 6381.0194
122 -154.1369560812 0.232E-03 0.2441957261 0.0081422304 6393.8168
123 -154.1369230871 0.232E-03 0.2440201950 0.0081360064 6437.2209
124 -154.1368950108 0.232E-03 0.2438335163 0.0081317648 6446.6012
125 -154.1368403574 0.230E-03 0.2434931136 0.0081226132 6502.2349
126 -154.1368299943 0.228E-03 0.2434268775 0.0081209430 6534.0897
128 -154.1368573619 0.226E-03 0.2436490360 0.0081241548 6554.0979
129 -154.1368224964 0.227E-03 0.2434285901 0.0081184510 6585.3849
131 -154.1368320028 0.223E-03 0.2434776596 0.0081201935 6606.8689
134 -154.1367962456 0.219E-03 0.2432533206 0.0081143248 6644.1619
136 -154.1367718436 0.217E-03 0.2431262746 0.0081093953 6649.3159
137 -154.1367683351 0.215E-03 0.2431433485 0.0081075737 6685.5913
138 -154.1367788784 0.213E-03 0.2431911625 0.0081098423 6695.2568
139 -154.1367671811 0.212E-03 0.2431253675 0.0081076529 6759.0449
142 -154.1367750310 0.209E-03 0.2432235578 0.0081074837 6781.8909
144 -154.1367550724 0.207E-03 0.2431107282 0.0081038166 6808.2988
145 -154.1367588767 0.205E-03 0.2431271034 0.0081045413 6814.2189
146 -154.1367502810 0.202E-03 0.2430844858 0.0081027419 6815.3459
147 -154.1367643353 0.201E-03 0.2431509949 0.0081056544 6862.6366
148 -154.1367679020 0.200E-03 0.2431811334 0.0081060588 6877.0505
150 -154.1367568313 0.198E-03 0.2431202444 0.0081039608 6898.7123
151 -154.1367499193 0.197E-03 0.2430811663 0.0081025584 6913.1071
152 -154.1367295711 0.197E-03 0.2429713849 0.0080987777 6961.8539
153 -154.1367183314 0.196E-03 0.2429178464 0.0080964731 6964.4044
154 -154.1367180042 0.195E-03 0.2429129156 0.0080963570 7036.8599
156 -154.1367234664 0.192E-03 0.2429418014 0.0080974329 7038.4352
157 -154.1367201217 0.191E-03 0.2429349457 0.0080964845 7053.6669
158 -154.1367145770 0.190E-03 0.2429111191 0.0080952374 7080.6965
159 -154.1367281255 0.189E-03 0.2429809487 0.0080979918 7107.8229
160 -154.1367062144 0.189E-03 0.2428552994 0.0080941124 7145.3723
163 -154.1367434985 0.189E-03 0.2430225706 0.0081020753 7199.5172
165 -154.1367756668 0.193E-03 0.2432527184 0.0081065793 7205.2519
168 -154.1367525468 0.191E-03 0.2431091487 0.0081025449 7216.5089
169 -154.1367657877 0.190E-03 0.2431761348 0.0081052170 7237.5520
170 -154.1367507178 0.190E-03 0.2430925641 0.0081024007 7253.2191
171 -154.1367712100 0.189E-03 0.2431665100 0.0081074581 7272.9129
172 -154.1367655614 0.188E-03 0.2431467463 0.0081061161 7323.2725
174 -154.1367765247 0.187E-03 0.2432498387 0.0081069251 7330.1989
175 -154.1367636261 0.186E-03 0.2431954614 0.0081041415 7359.7975
177 -154.1367316791 0.186E-03 0.2429847946 0.0080991275 7394.3177
180 -154.1367070754 0.183E-03 0.2428987808 0.0080932858 7419.9066
181 -154.1367234015 0.182E-03 0.2430001880 0.0080958512 7484.8591
182 -154.1367064406 0.182E-03 0.2429105094 0.0080925777 7494.2259
186 -154.1366688702 0.180E-03 0.2427070904 0.0080855497 7506.2759
188 -154.1366633138 0.175E-03 0.2426727426 0.0080844927 7545.3331
189 -154.1366565713 0.174E-03 0.2426319767 0.0080834000 7550.6649
191 -154.1366490917 0.172E-03 0.2426280528 0.0080810490 7604.9450
194 -154.1366477820 0.173E-03 0.2425935326 0.0080814575 7616.6591
195 -154.1366580080 0.173E-03 0.2426655486 0.0080828675 7622.5148
196 -154.1366683992 0.172E-03 0.2427349932 0.0080845314 7637.5649
197 -154.1366725380 0.171E-03 0.2427518196 0.0080854847 7659.6729
198 -154.1366677246 0.171E-03 0.2427090000 0.0080849953 7703.6731
201 -154.1366765071 0.169E-03 0.2427720148 0.0080862195 7727.1561
202 -154.1366761456 0.168E-03 0.2427661503 0.0080862749 7735.5555
207 -154.1366992478 0.168E-03 0.2429178427 0.0080898029 7763.2679
212 -154.1366906101 0.163E-03 0.2428151238 0.0080897309 7768.2919
213 -154.1366898047 0.162E-03 0.2428054274 0.0080895876 7794.0353
214 -154.1366865334 0.161E-03 0.2428007437 0.0080886622 7814.4839
215 -154.1366984811 0.161E-03 0.2428770080 0.0080905817 7847.3565
216 -154.1366951467 0.160E-03 0.2428564585 0.0080900198 7873.7544
218 -154.1367091944 0.159E-03 0.2429333277 0.0080926649 7894.7579
221 -154.1367058172 0.159E-03 0.2429011604 0.0080924257 7906.7220
222 -154.1367120525 0.159E-03 0.2429469735 0.0080932484 7924.4509
224 -154.1367177505 0.157E-03 0.2429780632 0.0080943329 7959.9763
226 -154.1367172252 0.156E-03 0.2429629846 0.0080945814 8004.3800
227 -154.1367051191 0.156E-03 0.2429016722 0.0080921999 8017.0590
229 -154.1367127707 0.155E-03 0.2429475066 0.0080934201 8042.5113
231 -154.1367152323 0.154E-03 0.2429642120 0.0080936973 8060.6439
232 -154.1366976492 0.153E-03 0.2428814457 0.0080899107 8085.1146
234 -154.1366789779 0.153E-03 0.2427927642 0.0080860480 8096.2376
239 -154.1366998256 0.151E-03 0.2429295520 0.0080891119 8128.0182
241 -154.1367030559 0.150E-03 0.2429570133 0.0080894271 8143.7800
242 -154.1366995488 0.150E-03 0.2429452952 0.0080885879 8160.9750
244 -154.1366849666 0.149E-03 0.2428759299 0.0080855780 8195.4730
248 -154.1366902576 0.146E-03 0.2428652873 0.0080877192 8237.1404
251 -154.1366963768 0.145E-03 0.2428985858 0.0080888463 8253.2001
252 -154.1367142941 0.145E-03 0.2430127885 0.0080917009 8268.0219
253 -154.1367129634 0.145E-03 0.2430088889 0.0080913576 8269.0921
258 -154.1367786337 0.146E-03 0.2433988266 0.0081026119 8381.9911
264 -154.1368023512 0.142E-03 0.2435427868 0.0081067543 8420.6179
268 -154.1368000310 0.141E-03 0.2435261207 0.0081065525 8440.4319
271 -154.1368060923 0.140E-03 0.2435659070 0.0081074527 8478.4204
275 -154.1368085968 0.138E-03 0.2436208143 0.0081066917 8509.0673
280 -154.1368055090 0.137E-03 0.2436324429 0.0081054212 8571.0269
284 -154.1368141734 0.136E-03 0.2436804851 0.0081071912 8621.0051
287 -154.1368163157 0.134E-03 0.2436893720 0.0081076110 8641.7416
293 -154.1368344923 0.131E-03 0.2437861690 0.0081111524 8660.3750
296 -154.1368510927 0.130E-03 0.2438742912 0.0081142558 8682.0295
298 -154.1368473606 0.130E-03 0.2438578672 0.0081134609 8688.2272
299 -154.1368621249 0.130E-03 0.2439436784 0.0081161273 8698.2980
302 -154.1368512004 0.129E-03 0.2438837725 0.0081141145 8732.7101
306 -154.1368650607 0.129E-03 0.2439595533 0.0081167040 8756.4962
307 -154.1368588789 0.128E-03 0.2439251951 0.0081155106 8793.4299
310 -154.1368660363 0.127E-03 0.2439427428 0.0081173880 8806.8693
311 -154.1368641308 0.127E-03 0.2439221895 0.0081173209 8841.5960
312 -154.1368493264 0.127E-03 0.2438334597 0.0081147539 8860.1807
316 -154.1368488537 0.126E-03 0.2438461642 0.0081141550 8861.7640
317 -154.1368430075 0.126E-03 0.2438121029 0.0081130909 8907.5349
322 -154.1368495644 0.124E-03 0.2438428519 0.0081143953 8932.2853
325 -154.1368296533 0.124E-03 0.2437260189 0.0081109630 8987.6131
331 -154.1368201182 0.122E-03 0.2436749456 0.0081091875 9001.3969
335 -154.1368222293 0.120E-03 0.2436701457 0.0081099213 9058.8306
342 -154.1368272400 0.119E-03 0.2437204211 0.0081102157 9071.2579
346 -154.1368326833 0.118E-03 0.2437655479 0.0081107546 9099.1519
350 -154.1368467470 0.116E-03 0.2438509359 0.0081132055 9120.7360
356 -154.1368650176 0.115E-03 0.2439774738 0.0081159152 9147.3322
359 -154.1368443389 0.115E-03 0.2438651887 0.0081120573 9150.3102
360 -154.1368473800 0.115E-03 0.2438899759 0.0081123910 9183.0682
361 -154.1368411556 0.115E-03 0.2438499540 0.0081113916 9200.7859
364 -154.1368482473 0.114E-03 0.2438990501 0.0081124916 9243.5085
371 -154.1368783976 0.114E-03 0.2440931837 0.0081171254 9257.3416
372 -154.1368726562 0.113E-03 0.2440528905 0.0081163202 9296.9209
374 -154.1368856454 0.113E-03 0.2441290666 0.0081185573 9303.7640
378 -154.1368959544 0.113E-03 0.2441978485 0.0081200615 9322.7399
380 -154.1369114167 0.113E-03 0.2442882166 0.0081227384 9336.8115
382 -154.1369163188 0.112E-03 0.2443331217 0.0081232198 9341.8551
383 -154.1369171063 0.112E-03 0.2443345450 0.0081234162 9420.0509
390 -154.1369068223 0.110E-03 0.2442812718 0.0081214385 9458.1701
397 -154.1369108317 0.110E-03 0.2442999442 0.0081224130 9472.1306
401 -154.1369009567 0.109E-03 0.2442596640 0.0081202500 9488.7415
405 -154.1368926363 0.108E-03 0.2442149667 0.0081186998 9490.2649
406 -154.1368907777 0.108E-03 0.2441941778 0.0081186329 9554.9748
414 -154.1369192593 0.108E-03 0.2443714981 0.0081234183 9588.9015
415 -154.1369140697 0.108E-03 0.2443316034 0.0081227633 9598.1002
421 -154.1369313950 0.107E-03 0.2444179937 0.0081262475 9606.3266
423 -154.1369238893 0.106E-03 0.2443782913 0.0081248229 9639.3596
428 -154.1369273865 0.105E-03 0.2443789006 0.0081260198 9659.3357
432 -154.1369206439 0.105E-03 0.2443383397 0.0081248157 9698.8335
438 -154.1369131959 0.104E-03 0.2442781712 0.0081238691 9710.0561
442 -154.1369087887 0.103E-03 0.2442537336 0.0081229814 9727.2583
444 -154.1369008695 0.103E-03 0.2441942061 0.0081219332 9798.6176
452 -154.1368907869 0.100E-03 0.2441571161 0.0081197240 9801.5678
454 -154.1368889399 0.100E-03 0.2441473292 0.0081193574 9825.5739
462 -154.1368898992 0.991E-04 0.2441556744 0.0081194279 9832.6369
463 -154.1368931328 0.989E-04 0.2441704128 0.0081201384 9838.0986
473 -154.1368833025 0.970E-04 0.2441339560 0.0081177949 9872.6834
474 -154.1368817692 0.968E-04 0.2441254048 0.0081175191 9882.4641
479 -154.1368739334 0.960E-04 0.2440786056 0.0081162197 9897.1019
482 -154.1368851642 0.956E-04 0.2441384589 0.0081183892 9916.2809
484 -154.1368828376 0.953E-04 0.2441230610 0.0081180215 9965.6269
491 -154.1368880728 0.943E-04 0.2441645606 0.0081187081 10026.4321
497 -154.1368923000 0.936E-04 0.2441952639 0.0081193251 10056.8359
515 -154.1369063807 0.906E-04 0.2442952822 0.0081212291 10069.8579
519 -154.1369125019 0.902E-04 0.2443326087 0.0081222819 10080.8261
520 -154.1369097083 0.900E-04 0.2443116897 0.0081218764 10093.2249
522 -154.1369100721 0.900E-04 0.2443110540 0.0081220003 10104.2514
528 -154.1368986558 0.892E-04 0.2442499148 0.0081198847 10145.5777
534 -154.1369089773 0.891E-04 0.2443121663 0.0081215881 10150.3529
536 -154.1369080602 0.887E-04 0.2442998940 0.0081216133 10188.6540
541 -154.1369023692 0.882E-04 0.2442581077 0.0081208115 10217.6964
548 -154.1369042391 0.874E-04 0.2442661833 0.0081212666 10250.8316
558 -154.1369148768 0.871E-04 0.2443262499 0.0081232232 10266.1046
559 -154.1369117539 0.870E-04 0.2443111905 0.0081226214 10291.6869
564 -154.1369110736 0.863E-04 0.2443029395 0.0081226734 10307.6467
565 -154.1369142636 0.862E-04 0.2443242565 0.0081231504 10372.9729
========== ================= =========== =============== =============== =================
n_d = 36885478
Using pt2-matching weight in selection
# PT2 weight 0.8354809 1.196915
# Total weight 0.8354809 1.249179
.. >>>>> [ RES MEM : 22.683109 GB ] [ VIRT MEM : 28.605030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75271.951371 s ] [ CPU TIME: 5182272.134859 s ] <<<<< ..
* Number of generators 25813064
.. >>>>> [ RES MEM : 22.683109 GB ] [ VIRT MEM : 28.605030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75272.005175 s ] [ CPU TIME: 5182272.188480 s ] <<<<< ..
* Number of selectors 25813064
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7966635 1.255235
# Total weight 0.7966635 1.310046
* Correlation ratio 0.9310163538848063
Summary at N_det = 26081972
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15391195 -154.09349937
# Excit. (au) 0.00000000 0.06041258
# Excit. (eV) 0.00000000 1.64391069
# PT2 -0.04140122 0.00008043 -0.04341298 0.00008347
# rPT2 -0.04108733 0.00007982 -0.04306317 0.00008280
#
# E+PT2 -154.19531318 0.00008043 -154.13691235 0.00008347
# E+rPT2 -154.19499929 0.00007982 -154.13656254 0.00008280
# Excit. (au) 0.00000000 0.00011374 0.05840083 0.00011591
# Excit. (eV) 0.00000000 0.00309505 1.58916805 0.00315410
# ============ ============================= =============================
N_det = 26081972
N_states = 2
N_sop = 975509
* State 1
< S^2 > = 1.415313974349375E-011
E = -154.153911954101
Variance = 0.235675310193120
PT norm = 8.740439227344741E-002
PT2 = -4.140122178363044E-002
rPT2 = -4.108733395412469E-002
E+PT2 = -154.195313175885 +/- 8.042690294771027E-005
E+rPT2 = -154.194999288055 +/- 7.981713770619009E-005
* State 2
< S^2 > = 3.337921177850083E-012
E = -154.093499373573
Variance = 0.244297887224635
PT norm = 9.012868862538136E-002
PT2 = -4.341297588031542E-002
rPT2 = -4.306316600934597E-002
E+PT2 = -154.136912349454 +/- 8.346781967696280E-005
E+rPT2 = -154.136562539583 +/- 8.279525884372724E-005
-----
Variational Energy difference (au | eV)
Delta E = 6.041258052769649E-002 1.64391069086411
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.840082643101151E-002 1.58916805219444
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.843674847247371E-002 1.59014554111283
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.244297551086
Vee = 149.371110300159
Vecp = 0.000000000000000E+000
T = 154.269455689780
State 2
---------
Vnn = 99.4498196070447
Ven = -556.984822854453
Vee = 149.227998802696
Vecp = 0.000000000000000E+000
T = 154.213505071140
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0485 -154.19990412
-0.0534 -154.20047020
-0.0581 -154.20040852
-0.0643 -154.20058561
-0.0711 -154.20036701
-0.0791 -154.20043117
-0.0926 -154.20109624
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0502 -154.14321067 0.05669346 1.54270812
-0.0551 -154.14274478 0.05772542 1.57078932
-0.0595 -154.14214428 0.05826424 1.58545132
-0.0650 -154.14195149 0.05863413 1.59551653
-0.0718 -154.14166607 0.05870094 1.59733447
-0.0817 -154.14135884 0.05907233 1.60744064
-0.0994 -154.14164367 0.05945257 1.61778756
=========== =================== =================== ===================
* Number of unique beta determinants 2621494
* Number of unique alpha determinants 2621494
.. >>>>> [ RES MEM : 34.048370 GB ] [ VIRT MEM : 44.795715 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88508.467826 s ] [ CPU TIME: 6097424.622688 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 62533730
* Number of threads for diagonalization 72
* Memory(Gb) 90.67686670646071
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1357795178 0.029007 0.198E-01 -154.0902922463 0.000954 0.339E-02
2 -154.1593771866 0.007734 0.158E-02 -154.1026728316 0.000055 0.711E-03
3 -154.1627414577 0.003525 0.282E-03 -154.1033896047 0.000010 0.806E-04
4 -154.1633805883 0.001775 0.176E-03 -154.1035145870 0.000001 0.800E-05
5 -154.1636467441 0.000418 0.508E-04 -154.1035336023 0.000000 0.161E-05
6 -154.1637259547 0.000108 0.105E-04 -154.1035372921 0.000000 0.344E-06
7 -154.1637488042 0.000019 0.267E-05 -154.1035381283 0.000000 0.787E-07
8 -154.1637550469 0.000003 0.535E-06 -154.1035383293 0.000000 0.177E-07
9 -154.1637563779 0.000001 0.111E-06 -154.1035383755 0.000000 0.385E-08
10 -154.1637566620 0.000000 0.275E-07 -154.1035383865 0.000000 0.102E-08
11 -154.1637567329 0.000000 0.745E-08 -154.1035383893 0.000000 0.273E-09
12 -154.1637567533 0.000000 0.241E-08 -154.1035383901 0.000000 0.715E-10
13 -154.1637567599 0.000000 0.844E-09 -154.1035383903 0.000000 0.193E-10
14 -154.1637567622 0.000000 0.295E-09 -154.1035383904 0.000000 0.588E-11
1 -154.1637567622 0.000000 0.295E-09 -154.1035383904 0.000000 0.588E-11
2 -154.1637567628 0.000000 0.129E-09 -154.1035383904 0.000000 0.253E-11
3 -154.1637567632 0.000000 0.488E-10 -154.1035383904 0.000000 0.965E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 105.807537 GB ] [ VIRT MEM : 116.543240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313876.728864 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 33.591129 GB ] [ VIRT MEM : 44.325447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313884.188412 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1637567632059
* S^2 of state 1 0.7594544833967028E-10
* Energy of state 2 -154.1035383903823
* S^2 of state 2 0.1447677260279733E-11
* Saved determinants 62533730
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7966635 1.255235
# Total weight 0.7966635 1.308738
.. >>>>> [ RES MEM : 32.854931 GB ] [ VIRT MEM : 38.785007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 314888.094114 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 61900366
.. >>>>> [ RES MEM : 32.854931 GB ] [ VIRT MEM : 38.785007 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 314888.233046 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 61900366
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1637567632059
* PT2 Energy denominator -154.1035383903823
.. >>>>> [ RES MEM : 53.964695 GB ] [ VIRT MEM : 59.940121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 314948.083100 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 61340904
.. >>>>> [ RES MEM : 53.964695 GB ] [ VIRT MEM : 59.940121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 314948.210220 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 61340904
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 61641797
* Number of fragmented tasks 8301
* Number of threads for PT2 72
* Memory (Gb) 25.39200218051672
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1962252377 0.138E-02 0.1911279007 0.0058091049 70299.0225
4 -154.1968935233 0.126E-02 0.1952824358 0.0059156588 88051.8313
5 -154.1963963070 0.953E-03 0.1923213736 0.0058252048 **********
6 -154.1959352392 0.899E-03 0.1899002398 0.0057346533 **********
7 -154.1963653685 0.876E-03 0.1925557588 0.0058013268 **********
8 -154.1966191448 0.796E-03 0.1941557178 0.0058401193 **********
9 -154.1965311412 0.705E-03 0.1938739963 0.0058224247 **********
10 -154.1962804349 0.687E-03 0.1922542700 0.0057833195 **********
11 -154.1961509142 0.638E-03 0.1911375920 0.0057691394 **********
12 -154.1962695630 0.581E-03 0.1923177465 0.0057775552 **********
13 -154.1966513921 0.662E-03 0.1944486228 0.0058470527 **********
14 -154.1968190588 0.636E-03 0.1951792595 0.0058822312 **********
15 -154.1966477351 0.609E-03 0.1943606029 0.0058475287 **********
16 -154.1965627457 0.576E-03 0.1938250082 0.0058329530 **********
17 -154.1966106586 0.542E-03 0.1943189058 0.0058358238 **********
18 -154.1965539513 0.523E-03 0.1936817110 0.0058350944 **********
19 -154.1963778375 0.526E-03 0.1924605600 0.0058092179 **********
20 -154.1961561701 0.547E-03 0.1911480494 0.0057694523 **********
21 -154.1963015135 0.528E-03 0.1918598818 0.0057985280 **********
22 -154.1964392717 0.522E-03 0.1925638862 0.0058257344 **********
23 -154.1963966663 0.500E-03 0.1921254286 0.0058240144 **********
24 -154.1964492019 0.468E-03 0.1925178223 0.0058313170 **********
25 -154.1964138428 0.450E-03 0.1923536334 0.0058243873 **********
26 -154.1963673798 0.435E-03 0.1920409752 0.0058172593 **********
27 -154.1963455460 0.425E-03 0.1919363226 0.0058123548 **********
28 -154.1962640155 0.418E-03 0.1914306128 0.0057985313 **********
29 -154.1962596560 0.403E-03 0.1914042641 0.0057982367 **********
30 -154.1962084766 0.388E-03 0.1910021907 0.0057910720 **********
31 -154.1961978252 0.375E-03 0.1908897155 0.0057905783 **********
32 -154.1962861758 0.374E-03 0.1913344126 0.0058074129 **********
33 -154.1961287389 0.363E-03 0.1904580418 0.0057787122 **********
34 -154.1961182836 0.352E-03 0.1905171033 0.0057730953 **********
35 -154.1960324133 0.353E-03 0.1899951222 0.0057585277 **********
36 -154.1960763674 0.349E-03 0.1902055097 0.0057663457 **********
37 -154.1961109142 0.341E-03 0.1904550353 0.0057712278 **********
38 -154.1960614339 0.336E-03 0.1902309035 0.0057613666 **********
39 -154.1960818343 0.327E-03 0.1903524264 0.0057651907 **********
40 -154.1961270009 0.322E-03 0.1906322058 0.0057724806 **********
41 -154.1960483571 0.312E-03 0.1902051276 0.0057579515 **********
42 -154.1960702335 0.305E-03 0.1903354001 0.0057613958 **********
43 -154.1960944922 0.299E-03 0.1904598405 0.0057657748 **********
44 -154.1961181397 0.293E-03 0.1906038720 0.0057697985 **********
45 -154.1960558140 0.292E-03 0.1901959332 0.0057597926 **********
46 -154.1960390467 0.286E-03 0.1900720768 0.0057573985 **********
47 -154.1960683914 0.282E-03 0.1903004429 0.0057615584 **********
48 -154.1961551819 0.286E-03 0.1908019188 0.0057764986 **********
49 -154.1961175573 0.283E-03 0.1905909842 0.0057694840 **********
50 -154.1962393658 0.303E-03 0.1912979406 0.0057904731 **********
51 -154.1961788710 0.300E-03 0.1909818455 0.0057782952 **********
52 -154.1961855102 0.294E-03 0.1909901876 0.0057802276 **********
53 -154.1962081357 0.290E-03 0.1911100926 0.0057846841 **********
54 -154.1962775907 0.292E-03 0.1914968046 0.0057972017 **********
55 -154.1963066124 0.288E-03 0.1916256184 0.0058033283 **********
56 -154.1962820539 0.284E-03 0.1915246919 0.0057983319 **********
57 -154.1962625655 0.273E-03 0.1914428990 0.0057945132 **********
58 -154.1962332547 0.270E-03 0.1912737425 0.0057892020 **********
59 -154.1962740821 0.269E-03 0.1915514028 0.0057954126 **********
60 -154.1962530465 0.265E-03 0.1913635879 0.0057934820 **********
61 -154.1962557781 0.261E-03 0.1913815853 0.0057937811 **********
62 -154.1963079909 0.262E-03 0.1916595828 0.0058037763 **********
63 -154.1963356356 0.258E-03 0.1918398494 0.0058081504 **********
64 -154.1963599406 0.255E-03 0.1919853583 0.0058122701 **********
65 -154.1964041831 0.255E-03 0.1922104438 0.0058210760 **********
66 -154.1964254501 0.253E-03 0.1923946861 0.0058227878 **********
67 -154.1964487685 0.250E-03 0.1925478015 0.0058261526 **********
68 -154.1964434738 0.247E-03 0.1925508716 0.0058244761 **********
69 -154.1963852787 0.250E-03 0.1922047875 0.0058143943 **********
70 -154.1963623942 0.247E-03 0.1920333513 0.0058114044 **********
71 -154.1963892936 0.245E-03 0.1922407023 0.0058150376 **********
72 -154.1963904897 0.242E-03 0.1922628207 0.0058147951 **********
73 -154.1963899349 0.238E-03 0.1922961090 0.0058133767 **********
74 -154.1964426694 0.240E-03 0.1926356838 0.0058215988 **********
75 -154.1964731161 0.239E-03 0.1927966522 0.0058272676 **********
76 -154.1964876133 0.236E-03 0.1928989046 0.0058293442 **********
77 -154.1964449145 0.237E-03 0.1926585117 0.0058215486 **********
78 -154.1964528029 0.234E-03 0.1926882946 0.0058234764 **********
79 -154.1964823526 0.233E-03 0.1928925635 0.0058275899 **********
80 -154.1965027304 0.231E-03 0.1929968422 0.0058316410 **********
81 -154.1965135600 0.229E-03 0.1930344711 0.0058340475 **********
82 -154.1965201311 0.226E-03 0.1930692844 0.0058352311 **********
83 -154.1965233277 0.223E-03 0.1931171956 0.0058349387 **********
84 -154.1964989497 0.222E-03 0.1929885688 0.0058303062 **********
85 -154.1965004933 0.219E-03 0.1929734414 0.0058311977 **********
86 -154.1964968165 0.218E-03 0.1929686366 0.0058299909 **********
87 -154.1964834995 0.215E-03 0.1929168933 0.0058271646 **********
88 -154.1964922511 0.213E-03 0.1929622724 0.0058288921 **********
89 -154.1964747245 0.211E-03 0.1928451507 0.0058260983 **********
90 -154.1964832853 0.209E-03 0.1929110250 0.0058271656 **********
91 -154.1965313042 0.212E-03 0.1931987564 0.0058355694 **********
92 -154.1966048775 0.217E-03 0.1936925459 0.0058461632 **********
93 -154.1966152695 0.215E-03 0.1937550297 0.0058479180 **********
94 -154.1966076657 0.212E-03 0.1937279410 0.0058461563 **********
95 -154.1966143741 0.210E-03 0.1938047890 0.0058463332 **********
96 -154.1966323862 0.209E-03 0.1939090511 0.0058495675 **********
97 -154.1966294074 0.207E-03 0.1938999652 0.0058486818 **********
98 -154.1966192973 0.205E-03 0.1938272019 0.0058472677 **********
100 -154.1966565115 0.202E-03 0.1940690583 0.0058530426 **********
101 -154.1966196742 0.204E-03 0.1938215886 0.0058471515 **********
102 -154.1966007376 0.203E-03 0.1937173173 0.0058435882 **********
103 -154.1965985134 0.201E-03 0.1937009195 0.0058430026 **********
104 -154.1966331467 0.202E-03 0.1938979613 0.0058492148 **********
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120 -154.1966127085 0.181E-03 0.1938327625 0.0058442517 **********
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123 -154.1966323059 0.184E-03 0.1939044628 0.0058486123 **********
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143 -154.1966530370 0.176E-03 0.1939935220 0.0058540945 **********
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145 -154.1966550734 0.174E-03 0.1940090880 0.0058543275 **********
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148 -154.1966449846 0.171E-03 0.1939481504 0.0058526983 **********
149 -154.1966368563 0.170E-03 0.1938996100 0.0058512006 **********
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155 -154.1966025561 0.167E-03 0.1936961533 0.0058454179 **********
156 -154.1966153707 0.166E-03 0.1937870641 0.0058471184 **********
157 -154.1966149749 0.165E-03 0.1937617649 0.0058477715 **********
158 -154.1966376580 0.166E-03 0.1938953234 0.0058517672 **********
159 -154.1966501407 0.165E-03 0.1940032663 0.0058529916 **********
160 -154.1966459358 0.164E-03 0.1939854563 0.0058521337 **********
161 -154.1966495523 0.162E-03 0.1939882946 0.0058532006 **********
162 -154.1966474657 0.161E-03 0.1939709959 0.0058529238 **********
163 -154.1966364266 0.160E-03 0.1939013124 0.0058510871 **********
164 -154.1966414632 0.159E-03 0.1939299617 0.0058520990 **********
165 -154.1966461265 0.158E-03 0.1939577056 0.0058529345 **********
166 -154.1966482539 0.158E-03 0.1939611149 0.0058535539 **********
167 -154.1966445353 0.157E-03 0.1939339227 0.0058530142 **********
168 -154.1966716153 0.158E-03 0.1940895056 0.0058577860 **********
169 -154.1966638076 0.157E-03 0.1940303854 0.0058567543 **********
170 -154.1966860748 0.158E-03 0.1941711855 0.0058603853 **********
171 -154.1966642031 0.158E-03 0.1940339288 0.0058567514 **********
172 -154.1966532052 0.158E-03 0.1939843530 0.0058544745 **********
173 -154.1966603966 0.157E-03 0.1940299545 0.0058556757 **********
174 -154.1966567347 0.156E-03 0.1940108318 0.0058549966 **********
175 -154.1966649843 0.155E-03 0.1940827844 0.0058559413 **********
176 -154.1966536484 0.154E-03 0.1940296931 0.0058536770 **********
177 -154.1966415119 0.154E-03 0.1939665405 0.0058514164 **********
179 -154.1966301359 0.153E-03 0.1939001058 0.0058494314 **********
Reference in New Issue Copy Permalink