loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
7a8d5bd874
CBD/CBD_CIPSI/D2h/Pop/double/CBD_D2h.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

5683 lines
321 KiB
Plaintext
Raw Blame History

Date: 02/02/2021 21:52:22
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.0.65:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001028 s ] [ CPU TIME: 0.133904 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003310 s ] [ CPU TIME: 0.255802 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040675 s ] [ CPU TIME: 2.342010 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019440 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051918 s ] [ CPU TIME: 2.970442 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059183 s ] [ CPU TIME: 3.388256 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019695 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062222 s ] [ CPU TIME: 3.581090 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019711 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065939 s ] [ CPU TIME: 3.804401 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019733 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068978 s ] [ CPU TIME: 3.991368 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.072516 s ] [ CPU TIME: 4.219482 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019894 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.073778 s ] [ CPU TIME: 4.303034 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021381 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.157707 s ] [ CPU TIME: 8.353595 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.161189 s ] [ CPU TIME: 8.589684 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.165723 s ] [ CPU TIME: 8.896184 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.168047 s ] [ CPU TIME: 9.053083 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 118.167827000000 s
wall time : 1.98801898956299 s ( x 59.4399890646799 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.073158 GB ] [ VIRT MEM : 5.169567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.095883 s ] [ CPU TIME: 124.388689 s ] <<<<< ..
Buffers : 17.57608 MB / core
20.23809 % in 3.20911598205566 s 59.0657920837402 MB
Molecular integrals provided:
Size of MO map 58.3898277282715 MB
Number of MO integrals: 2984975
cpu time : 250.241041000000 s
wall time : 3.65279507637024 s ( x 68.5067286196254 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.735600 GB ] [ VIRT MEM : 5.911629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.728855 s ] [ CPU TIME: 373.726169 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.735600 GB ] [ VIRT MEM : 5.911629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.734243 s ] [ CPU TIME: 374.108615 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.737141 GB ] [ VIRT MEM : 5.913128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.771697 s ] [ CPU TIME: 376.762743 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.737141 GB ] [ VIRT MEM : 5.913128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.773936 s ] [ CPU TIME: 376.922677 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.740162 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.813536 s ] [ CPU TIME: 379.730670 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.863103 s ] [ CPU TIME: 383.206412 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.916115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.863797 s ] [ CPU TIME: 383.255706 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.740234 GB ] [ VIRT MEM : 5.919102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.864967 s ] [ CPU TIME: 383.337981 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.754162 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.867646 s ] [ CPU TIME: 383.520653 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.754162 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.868222 s ] [ CPU TIME: 383.562835 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.754410 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.883914 s ] [ CPU TIME: 384.674104 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.754410 GB ] [ VIRT MEM : 5.936714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.884535 s ] [ CPU TIME: 384.718756 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.144775 GB ] [ VIRT MEM : 7.815540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.128325 s ] [ CPU TIME: 402.226653 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.144775 GB ] [ VIRT MEM : 7.815540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.147948 s ] [ CPU TIME: 403.617531 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.172469 s ] [ CPU TIME: 404.409204 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.173109 s ] [ CPU TIME: 404.454957 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.176302 s ] [ CPU TIME: 404.679655 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.146797 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.187299 s ] [ CPU TIME: 405.448188 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.192863 s ] [ CPU TIME: 405.839522 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.193462 s ] [ CPU TIME: 405.882380 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.194085 s ] [ CPU TIME: 405.925896 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.195282 s ] [ CPU TIME: 406.009736 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.195555 s ] [ CPU TIME: 406.029491 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.881760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.196192 s ] [ CPU TIME: 406.073790 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.153042 GB ] [ VIRT MEM : 7.890156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.204868 s ] [ CPU TIME: 406.685756 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.153042 GB ] [ VIRT MEM : 7.890156 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.205494 s ] [ CPU TIME: 406.730440 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 1.154560 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.206440 s ] [ CPU TIME: 406.779646 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.154560 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.207651 s ] [ CPU TIME: 406.864105 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.154800 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.210698 s ] [ CPU TIME: 407.077968 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.891655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.211404 s ] [ CPU TIME: 407.120646 s ] <<<<< ..
* Energy of state 1 -153.6409599853311
* 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 : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.248561 s ] [ CPU TIME: 409.717138 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 : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.249475 s ] [ CPU TIME: 409.781646 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.155857 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.250821 s ] [ CPU TIME: 409.876940 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.156090 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.251159 s ] [ CPU TIME: 409.901267 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.156090 GB ] [ VIRT MEM : 7.897842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.251432 s ] [ CPU TIME: 409.920822 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6409599853311
* PT2 Energy denominator 98.83857163661575
* 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 : 1.159054 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.293302 s ] [ CPU TIME: 412.155701 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.159306 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.565167 s ] [ CPU TIME: 424.490452 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.159306 GB ] [ VIRT MEM : 7.909966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.571174 s ] [ CPU TIME: 424.913587 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 9
* 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 : 1.159473 GB ] [ VIRT MEM : 7.909973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.607645 s ] [ CPU TIME: 427.453506 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 -0.1071403889154456E-01
Summary at N_det = 9
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.64095999 98.83857164
# Excit. (au) 0.00000000 252.47953162
# Excit. (eV) 0.00000000 6870.32067878
# PT2 -0.73606643 0.00000000 0.00000000 0.00000000
# rPT2 -0.49675164 0.00000000 0.00000000 0.00000000
#
# E+PT2 -154.37702641 0.00000000 98.83857164 0.00000000
# E+rPT2 -154.13771163 0.00000000 98.83857164 0.00000000
# Excit. (au) 0.00000000 0.00000000 253.21559805 0.00000000
# Excit. (eV) 0.00000000 0.00000000 6890.35007430 0.00000000
# ============ ============================= =============================
N_det = 9
N_states = 2
N_sop = 4
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.640959985331
Variance = 1.61429590452442
PT norm = 0.694088917763936
PT2 = -0.736066427715713
rPT2 = -0.496751641945409
E+PT2 = -154.377026413047 +/- 0.000000000000000E+000
E+rPT2 = -154.137711627276 +/- 0.000000000000000E+000
* State 2
< S^2 > = 0.000000000000000E+000
E = 98.8385716366158
Variance = 0.000000000000000E+000
PT norm = 0.000000000000000E+000
PT2 = 0.000000000000000E+000
rPT2 = 0.000000000000000E+000
E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000
E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 252.479531621947 6870.32067877646
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 253.215598049663 6890.35007429538
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 252.976283263892 6883.83798473766
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.159473 GB ] [ VIRT MEM : 7.909973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.609032 s ] [ CPU TIME: 427.552727 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385716366158
Ven = -556.107082300908
Vee = 149.789199255791
Vecp = 0.000000000000000E+000
T = 153.838351423171
State 2
---------
Vnn = 98.8385716366158
Ven = 0.000000000000000E+000
Vee = 0.000000000000000E+000
Vecp = 0.000000000000000E+000
T = 0.000000000000000E+000
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.638465 s ] [ CPU TIME: 429.610092 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.641705 s ] [ CPU TIME: 429.828155 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.163502 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.644726 s ] [ CPU TIME: 430.034558 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.163738 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.667550 s ] [ CPU TIME: 431.612737 s ] <<<<< ..
* Energy of state 1 -153.6923255756165
* S^2 of state 1 0.2658605891619683E-17
* Energy of state 2 -153.5028728122699
* S^2 of state 2 -0.2376646442695117E-17
* Saved determinants 9
--------------------------------------------------------------------------------
* 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 0.2614077
.. >>>>> [ RES MEM : 1.163910 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.728873 s ] [ CPU TIME: 435.911400 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 1.163910 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.729150 s ] [ CPU TIME: 435.931990 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6923255756165
* PT2 Energy denominator -153.5028728122699
.. >>>>> [ RES MEM : 1.168186 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.736066 s ] [ CPU TIME: 436.427772 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 1.168186 GB ] [ VIRT MEM : 7.956848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.736338 s ] [ CPU TIME: 436.447894 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 9
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7003715001046657E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
8 -154.3067714277 0.00 1.5239174405 0.2915582685 0.1869
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.170376 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.943151 s ] [ CPU TIME: 450.084502 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 1.170376 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.943534 s ] [ CPU TIME: 450.112621 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 9
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7003715001046657E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
8 -154.2053380994 0.00 1.5731250648 0.4268141111 0.1879
========== ================= =========== =============== =============== =================
n_d = 12
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 0.2614077
.. >>>>> [ RES MEM : 1.170578 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.150252 s ] [ CPU TIME: 463.850010 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 1.170578 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.150535 s ] [ CPU TIME: 463.870794 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 2.100921 0.2677397
# Total weight 2.100921 0.2799569
* Correlation ratio 0.8834090067465698E-01
Summary at N_det = 9
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.69232558 -153.50287281
# Excit. (au) 0.00000000 0.18945276
# Excit. (eV) 0.00000000 5.15527429
# PT2 -0.61444585 0.00000000 -0.70246529 0.00000000
# rPT2 -0.47573994 0.00000000 -0.49233133 0.00000000
#
# E+PT2 -154.30677143 0.00000000 -154.20533810 0.00000000
# E+rPT2 -154.16806551 0.00000000 -153.99520414 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.10143333 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.76014253 0.00000000
# ============ ============================= =============================
N_det = 9
N_states = 2
N_sop = 4
* State 1
< S^2 > = 2.658605891619683E-018
E = -153.692325575617
Variance = 1.52391744047588
PT norm = 0.539961358321875
PT2 = -0.614445852051773
rPT2 = -0.475739939146931
E+PT2 = -154.306771427668 +/- 0.000000000000000E+000
E+rPT2 = -154.168065514763 +/- 0.000000000000000E+000
* State 2
< S^2 > = -2.376646442695117E-018
E = -153.502872812270
Variance = 1.57312506477153
PT norm = 0.653310118606568
PT2 = -0.702465287148345
rPT2 = -0.492331328724886
E+PT2 = -154.205338099418 +/- 0.000000000000000E+000
E+rPT2 = -153.995204140995 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.189452763346594 5.15527428821603
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.101433328250022 2.76014252765935
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.172861373768654 4.70379940558025
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.031272539839
Vee = 149.627013241918
Vecp = 0.000000000000000E+000
T = 153.873362085689
State 2
---------
Vnn = 98.8385716366158
Ven = -555.210247872243
Vee = 149.052051906544
Vecp = 0.000000000000000E+000
T = 153.816751516813
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4968 -154.85532807
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
0.0000 98.83857164 253.69389971 6903.36533044
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.170593 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.189196 s ] [ CPU TIME: 466.544495 s ] <<<<< ..
* Energy of state 1 -153.7201184719933
* S^2 of state 1 -0.3458943405210845E-17
* Energy of state 2 -153.5411808432697
* S^2 of state 2 0.6135472648109579E-18
* Saved determinants 19
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 2.100921 0.2677397
# Total weight 2.100921 0.3014656
.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.235228 s ] [ CPU TIME: 469.738771 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.235511 s ] [ CPU TIME: 469.759293 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7201184719933
* PT2 Energy denominator -153.5411808432697
.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.239442 s ] [ CPU TIME: 470.033225 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 1.170773 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.239738 s ] [ CPU TIME: 470.054034 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 19
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7113583870232105E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
18 -154.2848979591 0.00 1.4644852385 0.2516495451 0.2048
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.171368 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.461626 s ] [ CPU TIME: 484.392378 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 1.171368 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.461920 s ] [ CPU TIME: 484.400327 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 19
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7113583870232105E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
18 -154.1395114413 0.00 1.4938037920 0.2907055489 0.2032
========== ================= =========== =============== =============== =================
n_d = 26
Using pt2-matching weight in selection
# PT2 weight 2.100921 0.2677397
# Total weight 2.100921 0.3014656
.. >>>>> [ RES MEM : 1.171429 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.682407 s ] [ CPU TIME: 498.469221 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 1.171429 GB ] [ VIRT MEM : 7.958374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.682701 s ] [ CPU TIME: 498.490233 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.327040 0.5651674
# Total weight 1.327040 0.6363588
* Correlation ratio 0.1407155939544575
Summary at N_det = 19
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.72011847 -153.54118084
# Excit. (au) 0.00000000 0.17893763
# Excit. (eV) 0.00000000 4.86914279
# PT2 -0.56477949 0.00000000 -0.59833060 0.00000000
# rPT2 -0.45122813 0.00000000 -0.46356863 0.00000000
#
# E+PT2 -154.28489796 0.00000000 -154.13951144 0.00000000
# E+rPT2 -154.17134660 0.00000000 -154.00474947 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.14538652 0.00000000
# Excit. (eV) 0.00000000 0.00000000 3.95617020 0.00000000
# ============ ============================= =============================
N_det = 19
N_states = 2
N_sop = 9
* State 1
< S^2 > = -3.458943405210845E-018
E = -153.720118471993
Variance = 1.46448523851001
PT norm = 0.501646832997456
PT2 = -0.564779487069922
rPT2 = -0.451228132747400
E+PT2 = -154.284897959063 +/- 0.000000000000000E+000
E+rPT2 = -154.171346604741 +/- 0.000000000000000E+000
* State 2
< S^2 > = 6.135472648109579E-019
E = -153.541180843270
Variance = 1.49380379197643
PT norm = 0.539171168433370
PT2 = -0.598330598048355
rPT2 = -0.463568626145814
E+PT2 = -154.139511441318 +/- 0.000000000000000E+000
E+rPT2 = -154.004749469415 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.178937628723645 4.86914278925421
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.145386517745212 3.95617020066354
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.166597135325219 4.53334072864020
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.099732979825
Vee = 149.615647232895
Vecp = 0.000000000000000E+000
T = 153.925395638321
State 2
---------
Vnn = 98.8385716366158
Ven = -555.182074692322
Vee = 148.921446358461
Vecp = 0.000000000000000E+000
T = 153.880875853975
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4757 -154.23174689
-0.4968 -154.50177055
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4923 -154.15859158 0.07315531 1.99065825
0.0000 98.38169165 252.88346220 6881.31219395
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.173450 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.902426 s ] [ CPU TIME: 513.835088 s ] <<<<< ..
* Energy of state 1 -153.7415783892892
* S^2 of state 1 -0.2246767169669797E-18
* Energy of state 2 -153.5481459148780
* S^2 of state 2 -0.4194198350882148E-17
* Saved determinants 49
--------------------------------------------------------------------------------
* Number of unique beta determinants 27
* Number of unique alpha determinants 27
Using pt2-matching weight in selection
# PT2 weight 1.327040 0.5651674
# Total weight 1.327040 0.6212736
.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.949467 s ] [ CPU TIME: 517.119601 s ] <<<<< ..
* Number of generators 49
.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.949773 s ] [ CPU TIME: 517.141878 s ] <<<<< ..
* Number of selectors 49
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7415783892892
* PT2 Energy denominator -153.5481459148780
.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.954542 s ] [ CPU TIME: 517.481851 s ] <<<<< ..
* Number of generators 49
.. >>>>> [ RES MEM : 1.173470 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.954830 s ] [ CPU TIME: 517.502954 s ] <<<<< ..
* Number of selectors 49
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 49
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7443339489400387E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
48 -154.2681568569 0.00 1.4179777409 0.2215058397 0.2983
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.173977 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.270802 s ] [ CPU TIME: 537.248401 s ] <<<<< ..
* Number of generators 49
.. >>>>> [ RES MEM : 1.173977 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.271085 s ] [ CPU TIME: 537.268763 s ] <<<<< ..
* Number of selectors 49
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 49
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7443339489400387E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
48 -154.1344240094 0.00 1.4838530059 0.2745498606 0.3025
========== ================= =========== =============== =============== =================
n_d = 69
Using pt2-matching weight in selection
# PT2 weight 1.327040 0.5651674
# Total weight 1.327040 0.6212736
.. >>>>> [ RES MEM : 1.174648 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.592195 s ] [ CPU TIME: 557.130795 s ] <<<<< ..
* Number of generators 49
.. >>>>> [ RES MEM : 1.174648 GB ] [ VIRT MEM : 8.105038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.592484 s ] [ CPU TIME: 557.151722 s ] <<<<< ..
* Number of selectors 49
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7770591 1.286903
# Total weight 0.7770591 1.414659
* Correlation ratio 0.1811264445814563
Summary at N_det = 49
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.74157839 -153.54814591
# Excit. (au) 0.00000000 0.19343247
# Excit. (eV) 0.00000000 5.26356778
# PT2 -0.52657847 0.00000000 -0.58627809 0.00000000
# rPT2 -0.43108960 0.00000000 -0.45998836 0.00000000
#
# E+PT2 -154.26815686 0.00000000 -154.13442401 0.00000000
# E+rPT2 -154.17266799 0.00000000 -154.00813427 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.13373285 0.00000000
# Excit. (eV) 0.00000000 0.00000000 3.63905756 0.00000000
# ============ ============================= =============================
N_det = 49
N_states = 2
N_sop = 19
* State 1
< S^2 > = -2.246767169669797E-019
E = -153.741578389289
Variance = 1.41797774088573
PT norm = 0.470644069052393
PT2 = -0.526578467581042
rPT2 = -0.431089603055544
E+PT2 = -154.268156856870 +/- 0.000000000000000E+000
E+rPT2 = -154.172667992345 +/- 0.000000000000000E+000
* State 2
< S^2 > = -4.194198350882148E-018
E = -153.548145914878
Variance = 1.48385300590284
PT norm = 0.523975057186794
PT2 = -0.586278094473988
rPT2 = -0.459988355590262
E+PT2 = -154.134424009352 +/- 0.000000000000000E+000
E+rPT2 = -154.008134270468 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.193432474411168 5.26356778451195
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.133732847518222 3.63905755778989
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.164533721876438 4.47719236685042
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.124341902616
Vee = 149.591401364144
Vecp = 0.000000000000000E+000
T = 153.952790512567
State 2
---------
Vnn = 98.8385716366158
Ven = -555.167617924821
Vee = 148.907959630635
Vecp = 0.000000000000000E+000
T = 153.872940742692
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4512 -154.20095389
-0.4757 -154.21785329
-0.4968 -154.38788544
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4636 -154.44300897 -0.24205507 -6.58665661
-0.4923 -154.17906884 0.03878445 1.05537918
0.0000 98.12708677 252.51497221 6871.28506672
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.179535 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.643747 s ] [ CPU TIME: 560.715849 s ] <<<<< ..
* Energy of state 1 -153.7592041325138
* S^2 of state 1 -0.5383578373491327E-17
* Energy of state 2 -153.5890362320607
* S^2 of state 2 -0.1901919571343970E-17
* Saved determinants 123
--------------------------------------------------------------------------------
* Number of unique beta determinants 57
* Number of unique alpha determinants 57
Using pt2-matching weight in selection
# PT2 weight 0.7770591 1.286903
# Total weight 0.7770591 1.368783
.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.691608 s ] [ CPU TIME: 564.029954 s ] <<<<< ..
* Number of generators 123
.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.691916 s ] [ CPU TIME: 564.052325 s ] <<<<< ..
* Number of selectors 123
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7592041325138
* PT2 Energy denominator -153.5890362320607
.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.696816 s ] [ CPU TIME: 564.399120 s ] <<<<< ..
* Number of generators 123
.. >>>>> [ RES MEM : 1.179714 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.697108 s ] [ CPU TIME: 564.420531 s ] <<<<< ..
* Number of selectors 123
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 123
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8256428726017475E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
119 -154.2567645334 0.00 1.3798008362 0.2008751665 0.5046
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.180584 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.219798 s ] [ CPU TIME: 599.745946 s ] <<<<< ..
* Number of generators 123
.. >>>>> [ RES MEM : 1.180584 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.220088 s ] [ CPU TIME: 599.767557 s ] <<<<< ..
* Number of selectors 123
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 123
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8256428726017475E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
120 -154.1099701241 0.00 1.4130560436 0.2174895363 0.4815
========== ================= =========== =============== =============== =================
n_d = 173
Using pt2-matching weight in selection
# PT2 weight 0.7770591 1.286903
# Total weight 0.7770591 1.368783
.. >>>>> [ RES MEM : 1.180969 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.721283 s ] [ CPU TIME: 634.026885 s ] <<<<< ..
* Number of generators 123
.. >>>>> [ RES MEM : 1.180969 GB ] [ VIRT MEM : 8.113125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.721565 s ] [ CPU TIME: 634.048146 s ] <<<<< ..
* Number of selectors 123
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.7803518 1.281473
# Total weight 0.7803518 1.363007
* Correlation ratio 0.2142542007676178
Summary at N_det = 123
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.75920413 -153.58903623
# Excit. (au) 0.00000000 0.17016790
# Excit. (eV) 0.00000000 4.63050623
# PT2 -0.49756040 0.00000000 -0.52093389 0.00000000
# rPT2 -0.41433149 0.00000000 -0.42787546 0.00000000
#
# E+PT2 -154.25676453 0.00000000 -154.10997012 0.00000000
# E+rPT2 -154.17353563 0.00000000 -154.01691169 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.14679441 0.00000000
# Excit. (eV) 0.00000000 0.00000000 3.99448090 0.00000000
# ============ ============================= =============================
N_det = 123
N_states = 2
N_sop = 37
* State 1
< S^2 > = -5.383578373491327E-018
E = -153.759204132514
Variance = 1.37980083624694
PT norm = 0.448190993379351
PT2 = -0.497560400895884
rPT2 = -0.414331493194944
E+PT2 = -154.256764533410 +/- 0.000000000000000E+000
E+rPT2 = -154.173535625709 +/- 0.000000000000000E+000
* State 2
< S^2 > = -1.901919571343970E-018
E = -153.589036232061
Variance = 1.41305604356943
PT norm = 0.466357734298579
PT2 = -0.520933891990092
rPT2 = -0.427875457193720
E+PT2 = -154.109970124051 +/- 0.000000000000000E+000
E+rPT2 = -154.016911689254 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.170167900453123 4.63050623484854
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.146794409358915 3.99448089779197
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.156623936454338 4.26195605838201
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.185292900739
Vee = 149.602031714426
Vecp = 0.000000000000000E+000
T = 153.985485417184
State 2
---------
Vnn = 98.8385716366158
Ven = -555.185752449392
Vee = 148.869142370842
Vecp = 0.000000000000000E+000
T = 153.889002209873
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4311 -154.19498720
-0.4512 -154.19824981
-0.4757 -154.21057515
-0.4968 -154.33276568
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4600 -154.13386289 0.06112431 1.66327778
-0.4636 -154.15142537 0.04682443 1.27415819
-0.4923 -154.16199719 0.04857796 1.32187414
0.0000 96.38414791 250.71691359 6822.35738039
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.228470 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.873042 s ] [ CPU TIME: 644.663850 s ] <<<<< ..
* Energy of state 1 -153.7712612787702
* S^2 of state 1 0.2001027457436651E-17
* Energy of state 2 -153.6325406401493
* S^2 of state 2 0.1414382318782233E-17
* Saved determinants 292
--------------------------------------------------------------------------------
* Number of unique beta determinants 126
* Number of unique alpha determinants 126
Using pt2-matching weight in selection
# PT2 weight 0.7803518 1.281473
# Total weight 0.7803518 1.356717
.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.012127 s ] [ CPU TIME: 654.325630 s ] <<<<< ..
* Number of generators 292
.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.012407 s ] [ CPU TIME: 654.346383 s ] <<<<< ..
* Number of selectors 292
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7712612787702
* PT2 Energy denominator -153.6325406401493
.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.017242 s ] [ CPU TIME: 654.687874 s ] <<<<< ..
* Number of generators 290
.. >>>>> [ RES MEM : 1.228638 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.017515 s ] [ CPU TIME: 654.707902 s ] <<<<< ..
* Number of selectors 290
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 290
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1011347137391567E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
274 -154.2469401750 0.217E-02 1.3479987330 0.1864724434 1.0073
285 -154.2484696568 0.00 1.3514196550 0.1869082275 1.0093
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.229156 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.046919 s ] [ CPU TIME: 725.597573 s ] <<<<< ..
* Number of generators 292
.. >>>>> [ RES MEM : 1.229156 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.047212 s ] [ CPU TIME: 725.619370 s ] <<<<< ..
* Number of selectors 292
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 292
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1011357024312019E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
286 -154.0885976157 0.00 1.3118371590 0.1763944354 0.9890
========== ================= =========== =============== =============== =================
n_d = 412
Using pt2-matching weight in selection
# PT2 weight 0.7803518 1.281473
# Total weight 0.7803518 1.356717
.. >>>>> [ RES MEM : 1.229610 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.054587 s ] [ CPU TIME: 795.027325 s ] <<<<< ..
* Number of generators 292
.. >>>>> [ RES MEM : 1.229610 GB ] [ VIRT MEM : 8.148476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.054891 s ] [ CPU TIME: 795.049797 s ] <<<<< ..
* Number of selectors 292
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.8858716 1.128832
# Total weight 0.8858716 1.195112
* Correlation ratio 0.2372159978091625
Summary at N_det = 292
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.77126128 -153.63254064
# Excit. (au) 0.00000000 0.13872064
# Excit. (eV) 0.00000000 3.77478232
# PT2 -0.47720838 0.00000000 -0.45605698 0.00000000
# rPT2 -0.40206005 0.00000000 -0.38767352 0.00000000
#
# E+PT2 -154.24846966 0.00000000 -154.08859762 0.00000000
# E+rPT2 -154.17332133 0.00000000 -154.02021416 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.15987204 0.00000000
# Excit. (eV) 0.00000000 0.00000000 4.35034152 0.00000000
# ============ ============================= =============================
N_det = 292
N_states = 2
N_sop = 90
* State 1
< S^2 > = 2.001027457436651E-018
E = -153.771261278770
Variance = 1.35141965503426
PT norm = 0.432328841820729
PT2 = -0.477208378029508
rPT2 = -0.402060047259677
E+PT2 = -154.248469656800 +/- 0.000000000000000E+000
E+rPT2 = -154.173321326030 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.414382318782233E-018
E = -153.632540640149
Variance = 1.31183715900448
PT norm = 0.419993375448010
PT2 = -0.456056975570568
rPT2 = -0.387673523300595
E+PT2 = -154.088597615720 +/- 0.000000000000000E+000
E+rPT2 = -154.020214163450 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.138720638620896 3.77478231984875
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.159872041079836 4.35034152167891
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.153107162579971 4.16625972958882
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.157563073009
Vee = 149.562071916542
Vecp = 0.000000000000000E+000
T = 153.985658241081
State 2
---------
Vnn = 98.8385716366158
Ven = -555.199266444172
Vee = 148.813032356958
Vecp = 0.000000000000000E+000
T = 153.915121810449
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4143 -154.16630004
-0.4311 -154.18325170
-0.4512 -154.19102799
-0.4757 -154.20315581
-0.4968 -154.30058396
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4279 -154.05206044 0.11423960 3.10861912
-0.4600 -154.08462085 0.09863084 2.68388303
-0.4636 -154.09722492 0.09380307 2.55251267
-0.4923 -154.11559709 0.08755873 2.38259524
0.0000 91.03457974 245.33516371 6675.91244973
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.405054 s ] [ CPU TIME: 820.045365 s ] <<<<< ..
* Energy of state 1 -153.8087797420533
* S^2 of state 1 -0.9483206189016645E-18
* Energy of state 2 -153.6751145554384
* S^2 of state 2 0.1889194886508027E-17
* Saved determinants 709
--------------------------------------------------------------------------------
* Number of unique beta determinants 273
* Number of unique alpha determinants 273
Using pt2-matching weight in selection
# PT2 weight 0.8858716 1.128832
# Total weight 0.8858716 1.190066
.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.469327 s ] [ CPU TIME: 824.117124 s ] <<<<< ..
* Number of generators 709
.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.469606 s ] [ CPU TIME: 824.138046 s ] <<<<< ..
* Number of selectors 709
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8087797420533
* PT2 Energy denominator -153.6751145554384
.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.474182 s ] [ CPU TIME: 824.465901 s ] <<<<< ..
* Number of generators 707
.. >>>>> [ RES MEM : 1.499493 GB ] [ VIRT MEM : 8.539860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.474461 s ] [ CPU TIME: 824.486281 s ] <<<<< ..
* Number of selectors 707
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 707
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1469592709094286E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
300 -154.2323931200 0.329E-02 1.2588599762 0.1567890469 1.0150
700 -154.2336616359 0.00 1.2637968074 0.1570478797 1.9111
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.332432 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.406407 s ] [ CPU TIME: 956.356031 s ] <<<<< ..
* Number of generators 708
.. >>>>> [ RES MEM : 1.332432 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.406714 s ] [ CPU TIME: 956.378411 s ] <<<<< ..
* Number of selectors 708
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 708
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1469597652554512E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
294 -154.0675573571 0.453E-02 1.1868688399 0.1439032681 1.0011
699 -154.0747847333 0.00 1.2081945070 0.1465034918 1.9032
========== ================= =========== =============== =============== =================
n_d = 1002
Using pt2-matching weight in selection
# PT2 weight 0.8858716 1.128832
# Total weight 0.8858716 1.190066
.. >>>>> [ RES MEM : 1.332684 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.328483 s ] [ CPU TIME: 1087.629718 s ] <<<<< ..
* Number of generators 709
.. >>>>> [ RES MEM : 1.332684 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.328794 s ] [ CPU TIME: 1087.652383 s ] <<<<< ..
* Number of selectors 709
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.119130 0.8935513
# Total weight 1.119130 0.9420223
* Correlation ratio 0.3068410651039444
Summary at N_det = 709
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.80877974 -153.67511456
# Excit. (au) 0.00000000 0.13366519
# Excit. (eV) 0.00000000 3.63721641
# PT2 -0.42488189 0.00000000 -0.39967018 0.00000000
# rPT2 -0.36721202 0.00000000 -0.34859918 0.00000000
#
# E+PT2 -154.23366164 0.00000000 -154.07478473 0.00000000
# E+rPT2 -154.17599177 0.00000000 -154.02371374 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.15887690 0.00000000
# Excit. (eV) 0.00000000 0.00000000 4.32326241 0.00000000
# ============ ============================= =============================
N_det = 709
N_states = 2
N_sop = 190
* State 1
< S^2 > = -9.483206189016645E-019
E = -153.808779742053
Variance = 1.26379680742830
PT norm = 0.396292669191286
PT2 = -0.424881893834247
rPT2 = -0.367212024070279
E+PT2 = -154.233661635888 +/- 0.000000000000000E+000
E+rPT2 = -154.175991766124 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.889194886508027E-018
E = -153.675114555438
Variance = 1.20819450696487
PT norm = 0.382757745643241
PT2 = -0.399670177820090
rPT2 = -0.348599180605388
E+PT2 = -154.074784733258 +/- 0.000000000000000E+000
E+rPT2 = -154.023713736044 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.133665186614905 3.63721641011265
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.158876902629063 4.32326241458189
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.152278030079799 4.14369787625844
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.219915617021
Vee = 149.539666473839
Vecp = 0.000000000000000E+000
T = 154.032897764513
State 2
---------
Vnn = 98.8385716366158
Ven = -555.218419091964
Vee = 148.760561014427
Vecp = 0.000000000000000E+000
T = 153.944171885482
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4021 -154.20413160
-0.4143 -154.19696994
-0.4311 -154.19463818
-0.4512 -154.19496232
-0.4757 -154.20081668
-0.4968 -154.26515903
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3877 -154.05493494 0.14919666 4.05984951
-0.4279 -154.05356838 0.14340156 3.90215684
-0.4600 -154.07070835 0.12392983 3.37230369
-0.4636 -154.07949689 0.11546542 3.14197547
-0.4923 -154.09302298 0.10779370 2.93321722
0.0000 80.85794297 235.12310200 6398.02798806
=========== =================== =================== ===================
* Number of unique alpha determinants 544
* Number of unique beta determinants 544
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.333725 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.374390 s ] [ CPU TIME: 1090.799035 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.375365 s ] [ CPU TIME: 1090.866188 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.375943 s ] [ CPU TIME: 1090.905796 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.333954 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.376219 s ] [ CPU TIME: 1090.925102 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1714
* Number of threads for diagonalization 72
* Memory(Gb) 0.4004750400781631E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8087842013 0.000003 0.296E-01 -153.6752129334 0.000077 0.236E-01
2 -153.8679190945 0.000010 0.320E-02 -153.7211317624 0.000025 0.586E-02
3 -153.8693166266 0.000002 0.143E-03 -153.7222416527 0.000004 0.347E-03
4 -153.8694423706 0.000001 0.419E-05 -153.7224438720 0.000001 0.212E-04
5 -153.8694482101 0.000000 0.140E-06 -153.7224671639 0.000002 0.197E-05
6 -153.8694484338 0.000000 0.706E-08 -153.7224693185 0.000000 0.148E-06
7 -153.8694484439 0.000000 0.326E-09 -153.7224694994 0.000000 0.824E-08
8 -153.8694484444 0.000000 0.162E-10 -153.7224695096 0.000000 0.431E-09
9 -153.8694484444 0.000000 0.731E-12 -153.7224695103 0.000000 0.290E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.335094 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.422279 s ] [ CPU TIME: 1094.112986 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.335094 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.422658 s ] [ CPU TIME: 1094.138554 s ] <<<<< ..
* Energy of state 1 -153.8694484444105
* S^2 of state 1 0.9787519819464378E-12
* Energy of state 2 -153.7224695102634
* S^2 of state 2 0.1014688481325322E-09
* Saved determinants 1714
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.119130 0.8935513
# Total weight 1.119130 0.9317902
.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.517885 s ] [ CPU TIME: 1099.537000 s ] <<<<< ..
* Number of generators 1714
.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.518169 s ] [ CPU TIME: 1099.557797 s ] <<<<< ..
* Number of selectors 1714
* Number of comb teeth 66
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8694484444105
* PT2 Energy denominator -153.7224695102634
.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.527752 s ] [ CPU TIME: 1100.233496 s ] <<<<< ..
* Number of generators 1710
.. >>>>> [ RES MEM : 1.335114 GB ] [ VIRT MEM : 8.370956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.528030 s ] [ CPU TIME: 1100.253864 s ] <<<<< ..
* Number of selectors 1710
* Number of comb teeth 46
* pt2_n_tasks_max 1
* Number of tasks 1710
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2574107684195042E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2170576929 0.848E-03 1.1146896720 0.1184548823 1.0742
33 -154.2168840096 0.798E-04 1.1145823380 0.1183784446 2.0747
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.828066 s ] [ CPU TIME: 1259.411137 s ] <<<<< ..
* Number of generators 1714
.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.828358 s ] [ CPU TIME: 1259.433096 s ] <<<<< ..
* Number of selectors 1714
* Number of comb teeth 51
* pt2_n_tasks_max 1
* Number of tasks 1714
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2574142359197140E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0611997880 0.314E-03 1.0912630274 0.1156498169 1.1223
========== ================= =========== =============== =============== =================
n_d = 2423
Using pt2-matching weight in selection
# PT2 weight 1.119130 0.8935513
# Total weight 1.119130 0.9317902
.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.177891 s ] [ CPU TIME: 1352.133778 s ] <<<<< ..
* Number of generators 1714
.. >>>>> [ RES MEM : 1.226105 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.178183 s ] [ CPU TIME: 1352.155316 s ] <<<<< ..
* Number of selectors 1714
* Number of comb teeth 66
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.250718 0.7995405
# Total weight 1.250718 0.8337562
* Correlation ratio 0.4181275658683253
Summary at N_det = 1714
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.86944844 -153.72246951
# Excit. (au) 0.00000000 0.14697893
# Excit. (eV) 0.00000000 3.99950207
# PT2 -0.34741017 0.00005429 -0.33853632 0.00026143
# rPT2 -0.31063992 0.00004854 -0.30344885 0.00023433
#
# E+PT2 -154.21685862 0.00005429 -154.06100583 0.00026143
# E+rPT2 -154.18008836 0.00004854 -154.02591836 0.00023433
# Excit. (au) 0.00000000 0.00007678 0.15585279 0.00026700
# Excit. (eV) 0.00000000 0.00208920 4.24097209 0.00726555
# ============ ============================= =============================
N_det = 1714
N_states = 2
N_sop = 408
* State 1
< S^2 > = 9.787519819464378E-013
E = -153.869448444410
Variance = 1.11453083090979
PT norm = 0.344048520595894
PT2 = -0.347410174232910
rPT2 = -0.310639918295604
E+PT2 = -154.216858618643 +/- 5.428934241147338E-005
E+rPT2 = -154.180088362706 +/- 4.854330167001946E-005
* State 2
< S^2 > = 1.014688481325322E-010
E = -153.722469510263
Variance = 1.09008316056560
PT norm = 0.340042568313673
PT2 = -0.338536318336706
rPT2 = -0.303448847274070
E+PT2 = -154.061005828600 +/- 2.614265865492484E-004
E+rPT2 = -154.025918357537 +/- 2.343311250176224E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.146978934147114 3.99950207499381
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.155852790043318 4.24097208752324
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.154170005168652 4.19518116083669
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.220753815047
Vee = 149.450228852228
Vecp = 0.000000000000000E+000
T = 154.062504881793
State 2
---------
Vnn = 98.8385716366158
Ven = -555.128739792152
Vee = 148.628742776284
Vecp = 0.000000000000000E+000
T = 153.938955868989
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3672 -154.20258295
-0.4021 -154.20305697
-0.4143 -154.20077790
-0.4311 -154.19940021
-0.4512 -154.19878710
-0.4757 -154.20092165
-0.4968 -154.23598120
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3486 -154.04073530 0.16184766 4.40410075
-0.3877 -154.04658556 0.15647141 4.25780549
-0.4279 -154.04873528 0.15204262 4.13729210
-0.4600 -154.05983993 0.13956028 3.79763023
-0.4636 -154.06637132 0.13241578 3.60321834
-0.4923 -154.07642301 0.12449864 3.38778193
0.0000 63.66050758 217.89648878 5929.26778295
=========== =================== =================== ===================
* Number of unique alpha determinants 1063
* Number of unique beta determinants 1063
.. >>>>> [ RES MEM : 1.226692 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.405317 s ] [ CPU TIME: 1368.208823 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 4143
* Number of threads for diagonalization 72
* Memory(Gb) 0.8759304881095886E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8694821999 0.000023 0.385E-01 -153.7225830905 0.000082 0.237E-01
2 -153.9533554231 0.000029 0.413E-02 -153.7725611694 0.000012 0.292E-02
3 -153.9555249490 0.000004 0.230E-03 -153.7735581236 0.000004 0.265E-03
4 -153.9557900268 0.000001 0.787E-05 -153.7737545774 0.000001 0.168E-04
5 -153.9558035252 0.000000 0.385E-06 -153.7737728018 0.000000 0.225E-05
6 -153.9558041791 0.000000 0.181E-07 -153.7737752263 0.000000 0.148E-06
7 -153.9558042094 0.000000 0.848E-09 -153.7737754312 0.000000 0.875E-08
8 -153.9558042108 0.000000 0.363E-10 -153.7737754437 0.000000 0.478E-09
9 -153.9558042109 -0.000000 0.154E-11 -153.7737754444 0.000000 0.282E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.464347 s ] [ CPU TIME: 1372.447217 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.464664 s ] [ CPU TIME: 1372.469808 s ] <<<<< ..
* Energy of state 1 -153.9558042109015
* S^2 of state 1 -0.5065109845827348E-11
* Energy of state 2 -153.7737754444358
* S^2 of state 2 0.8039883755769094E-10
* Saved determinants 4143
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.250718 0.7995405
# Total weight 1.250718 0.8239060
.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.642863 s ] [ CPU TIME: 1381.508816 s ] <<<<< ..
* Number of generators 4143
.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.643214 s ] [ CPU TIME: 1381.534773 s ] <<<<< ..
* Number of selectors 4143
* Number of comb teeth 91
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9558042109015
* PT2 Energy denominator -153.7737754444358
.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.652136 s ] [ CPU TIME: 1382.165959 s ] <<<<< ..
* Number of generators 4136
.. >>>>> [ RES MEM : 1.228352 GB ] [ VIRT MEM : 8.258461 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.652639 s ] [ CPU TIME: 1382.201270 s ] <<<<< ..
* Number of selectors 4136
* Number of comb teeth 75
* pt2_n_tasks_max 1
* Number of tasks 4136
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5243421614170075E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2036561752 0.461E-03 0.8998451954 0.0735698114 2.2711
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.270470 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.242855 s ] [ CPU TIME: 1561.395859 s ] <<<<< ..
* Number of generators 4138
.. >>>>> [ RES MEM : 1.270470 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.243154 s ] [ CPU TIME: 1561.418444 s ] <<<<< ..
* Number of selectors 4138
* Number of comb teeth 69
* pt2_n_tasks_max 1
* Number of tasks 4138
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5243413619697094E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0527729913 0.192E-03 0.9662654163 0.0875157047 2.2038
========== ================= =========== =============== =============== =================
n_d = 5859
Using pt2-matching weight in selection
# PT2 weight 1.250718 0.7995405
# Total weight 1.250718 0.8239060
.. >>>>> [ RES MEM : 1.271988 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.794341 s ] [ CPU TIME: 1737.978812 s ] <<<<< ..
* Number of generators 4143
.. >>>>> [ RES MEM : 1.271988 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.794643 s ] [ CPU TIME: 1738.000452 s ] <<<<< ..
* Number of selectors 4143
* Number of comb teeth 91
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9371206 1.067099
# Total weight 0.9371206 1.099618
* Correlation ratio 0.5727888032010068
Summary at N_det = 4143
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.95580421 -153.77377544
# Excit. (au) 0.00000000 0.18202877
# Excit. (eV) 0.00000000 4.95325696
# PT2 -0.24788331 0.00023817 -0.27978252 0.00025711
# rPT2 -0.23089727 0.00022185 -0.25723103 0.00023638
#
# E+PT2 -154.20368752 0.00023817 -154.05355796 0.00025711
# E+rPT2 -154.18670148 0.00022185 -154.03100647 0.00023638
# Excit. (au) 0.00000000 0.00033683 0.15012956 0.00035047
# Excit. (eV) 0.00000000 0.00916556 4.08523504 0.00953685
# ============ ============================= =============================
N_det = 4143
N_states = 2
N_sop = 920
* State 1
< S^2 > = -5.065109845827348E-012
E = -153.955804210902
Variance = 0.900289380039147
PT norm = 0.271229367354820
PT2 = -0.247883311930048
rPT2 = -0.230897268971793
E+PT2 = -154.203687522832 +/- 2.381732416545836E-004
E+rPT2 = -154.186701479873 +/- 2.218525749555960E-004
* State 2
< S^2 > = 8.039883755769094E-011
E = -153.773775444436
Variance = 0.970414291426074
PT norm = 0.296091499742799
PT2 = -0.279782517225973
rPT2 = -0.257231027698417
E+PT2 = -154.053557961662 +/- 2.571079162696160E-004
E+rPT2 = -154.031006472134 +/- 2.363840821333927E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.182028766465692 4.95325696442596
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.150129561169766 4.08523503657602
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.155695007739070 4.23667861065934
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.128310500053
Vee = 149.261988710623
Vecp = 0.000000000000000E+000
T = 154.071945941912
State 2
---------
Vnn = 98.8385716366158
Ven = -555.214152874648
Vee = 148.612173171397
Vecp = 0.000000000000000E+000
T = 153.989632622199
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3106 -154.20584996
-0.3672 -154.20481296
-0.4021 -154.20455776
-0.4143 -154.20348632
-0.4311 -154.20267844
-0.4512 -154.20211319
-0.4757 -154.20275245
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3034 -154.05932501 0.14652495 3.98714866
-0.3486 -154.05110766 0.15370530 4.18253589
-0.3877 -154.05092526 0.15363251 4.18055505
-0.4279 -154.05103966 0.15244667 4.14828668
-0.4600 -154.05748338 0.14519506 3.95096024
-0.4636 -154.06195784 0.14015535 3.81382291
-0.4923 -154.06897927 0.13377318 3.64015512
=========== =================== =================== ===================
* Number of unique alpha determinants 2187
* Number of unique beta determinants 2187
.. >>>>> [ RES MEM : 1.274807 GB ] [ VIRT MEM : 8.301563 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.854868 s ] [ CPU TIME: 1742.172556 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 10003
* Number of threads for diagonalization 72
* Memory(Gb) 0.1985132694244385E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9558108372 0.000004 0.258E-01 -153.7738135585 0.000024 0.243E-01
2 -154.0266030263 0.000003 0.195E-02 -153.8353228549 0.000005 0.265E-02
3 -154.0279182013 0.000001 0.161E-03 -153.8364978756 0.000002 0.221E-03
4 -154.0280870282 0.000000 0.601E-05 -153.8367056499 0.000001 0.153E-04
5 -154.0280961811 0.000000 0.441E-06 -153.8367229917 0.000000 0.185E-05
6 -154.0280968803 0.000000 0.180E-07 -153.8367253619 0.000000 0.904E-07
7 -154.0280969162 0.000000 0.792E-09 -153.8367255187 0.000000 0.530E-08
8 -154.0280969177 0.000000 0.331E-10 -153.8367255272 0.000000 0.293E-09
9 -154.0280969178 0.000000 0.151E-11 -153.8367255277 0.000000 0.191E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.287365 GB ] [ VIRT MEM : 8.310528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.005970 s ] [ CPU TIME: 1752.902135 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.284386 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.006772 s ] [ CPU TIME: 1752.960308 s ] <<<<< ..
* Energy of state 1 -154.0280969177535
* S^2 of state 1 0.3989931167587321E-12
* Energy of state 2 -153.8367255276862
* S^2 of state 2 0.2964891783322108E-10
* Saved determinants 10003
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9371206 1.067099
# Total weight 0.9371206 1.093746
.. >>>>> [ RES MEM : 1.286266 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.377778 s ] [ CPU TIME: 1770.707563 s ] <<<<< ..
* Number of generators 10001
.. >>>>> [ RES MEM : 1.286266 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.378094 s ] [ CPU TIME: 1770.730921 s ] <<<<< ..
* Number of selectors 10001
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0280969177535
* PT2 Energy denominator -153.8367255276862
.. >>>>> [ RES MEM : 1.289310 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.388792 s ] [ CPU TIME: 1771.487770 s ] <<<<< ..
* Number of generators 9995
.. >>>>> [ RES MEM : 1.289310 GB ] [ VIRT MEM : 8.306046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.389101 s ] [ CPU TIME: 1771.510537 s ] <<<<< ..
* Number of selectors 9995
* Number of comb teeth 92
* pt2_n_tasks_max 1
* Number of tasks 9995
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1168301986530423
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2010952402 0.623E-03 0.7020044074 0.0457237869 5.2661
32 -154.2005660681 0.134E-03 0.6992235954 0.0456302851 6.3220
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.383335 GB ] [ VIRT MEM : 8.378674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.018701 s ] [ CPU TIME: 2229.999868 s ] <<<<< ..
* Number of generators 9988
.. >>>>> [ RES MEM : 1.383335 GB ] [ VIRT MEM : 8.378674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.019017 s ] [ CPU TIME: 2230.023580 s ] <<<<< ..
* Number of selectors 9988
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 9988
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1168296439945698
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0479714176 0.520E-03 0.8014943615 0.0602137552 5.3023
40 -154.0487265708 0.129E-03 0.8050544836 0.0603870422 6.3125
========== ================= =========== =============== =============== =================
n_d = 14146
Using pt2-matching weight in selection
# PT2 weight 0.9371206 1.067099
# Total weight 0.9371206 1.093746
.. >>>>> [ RES MEM : 1.387867 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.604001 s ] [ CPU TIME: 2684.433768 s ] <<<<< ..
* Number of generators 10001
.. >>>>> [ RES MEM : 1.387867 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.604309 s ] [ CPU TIME: 2684.456916 s ] <<<<< ..
* Number of selectors 10001
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.5757339 1.736914
# Total weight 0.5757339 1.780287
* Correlation ratio 0.6983449475727131
Summary at N_det = 10003
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.02809692 -153.83672553
# Excit. (au) 0.00000000 0.19137139
# Excit. (eV) 0.00000000 5.20748280
# PT2 -0.17247929 0.00012734 -0.21197061 0.00012569
# rPT2 -0.16495194 0.00012178 -0.19990089 0.00011853
#
# E+PT2 -154.20057621 0.00012734 -154.04869614 0.00012569
# E+rPT2 -154.19304886 0.00012178 -154.03662641 0.00011853
# Excit. (au) 0.00000000 0.00018009 0.15188007 0.00017892
# Excit. (eV) 0.00000000 0.00490042 4.13286882 0.00486870
# ============ ============================= =============================
N_det = 10003
N_states = 2
N_sop = 2115
* State 1
< S^2 > = 3.989931167587321E-013
E = -154.028096917753
Variance = 0.699246417794703
PT norm = 0.213620126457351
PT2 = -0.172479288558572
rPT2 = -0.164951944367522
E+PT2 = -154.200576206312 +/- 1.273407730032261E-004
E+rPT2 = -154.193048862121 +/- 1.217833647140320E-004
* State 2
< S^2 > = 2.964891783322108E-011
E = -153.836725527686
Variance = 0.804964847774012
PT norm = 0.245720430063234
PT2 = -0.211970608836285
rPT2 = -0.199900887172968
E+PT2 = -154.048696136522 +/- 1.256867556275335E-004
E+rPT2 = -154.036626414859 +/- 1.185300834571890E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.191371390067275 5.20748280091908
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.151880069789562 4.13286882095332
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.156422447261832 4.25647325604579
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.156716789975
Vee = 149.176302518615
Vecp = 0.000000000000000E+000
T = 154.113745716991
State 2
---------
Vnn = 98.8385716366158
Ven = -555.333535504086
Vee = 148.587140883039
Vecp = 0.000000000000000E+000
T = 154.071097456745
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2309 -154.20892585
-0.3106 -154.20751389
-0.3672 -154.20658285
-0.4021 -154.20618643
-0.4143 -154.20547522
-0.4311 -154.20490551
-0.4512 -154.20445336
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2572 -154.05622224 0.15270361 4.15527841
-0.3034 -154.05734751 0.15016638 4.08623704
-0.3486 -154.05412599 0.15245686 4.14856403
-0.3877 -154.05334727 0.15283916 4.15896693
-0.4279 -154.05293904 0.15253618 4.15072246
-0.4600 -154.05661473 0.14829078 4.03519924
-0.4636 -154.05956560 0.14488776 3.94259824
=========== =================== =================== ===================
* Number of unique alpha determinants 4659
* Number of unique beta determinants 4659
.. >>>>> [ RES MEM : 1.389992 GB ] [ VIRT MEM : 8.382584 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.721106 s ] [ CPU TIME: 2692.784667 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 24139
* Number of threads for diagonalization 72
* Memory(Gb) 0.4590120911598206E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0274539430 0.000407 0.140E-01 -153.8366868917 0.000024 0.252E-01
2 -154.0718236266 0.000014 0.686E-03 -153.9104984455 0.000004 0.169E-02
3 -154.0726599876 0.000001 0.116E-03 -153.9122675425 0.000001 0.245E-03
4 -154.0727521546 0.000000 0.475E-05 -153.9124703564 0.000000 0.196E-04
5 -154.0727594927 0.000000 0.322E-06 -153.9124901393 0.000000 0.215E-05
6 -154.0727600473 0.000000 0.157E-07 -153.9124930996 0.000000 0.121E-06
7 -154.0727600813 0.000000 0.925E-09 -153.9124933358 0.000000 0.870E-08
8 -154.0727600833 0.000000 0.565E-10 -153.9124933526 0.000000 0.674E-09
9 -154.0727600834 0.000000 0.335E-11 -153.9124933538 0.000000 0.602E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.425209 GB ] [ VIRT MEM : 8.417004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.145023 s ] [ CPU TIME: 2723.223142 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.414627 GB ] [ VIRT MEM : 8.400364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.146856 s ] [ CPU TIME: 2723.355501 s ] <<<<< ..
* Energy of state 1 -154.0727600834389
* S^2 of state 1 0.2567804804464072E-10
* Energy of state 2 -153.9124933538419
* S^2 of state 2 0.1138091496026589E-09
* Saved determinants 24139
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5757339 1.736914
# Total weight 0.5757339 1.785396
.. >>>>> [ RES MEM : 1.410397 GB ] [ VIRT MEM : 8.391384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.721656 s ] [ CPU TIME: 2748.591688 s ] <<<<< ..
* Number of generators 24115
.. >>>>> [ RES MEM : 1.410397 GB ] [ VIRT MEM : 8.391384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.722007 s ] [ CPU TIME: 2748.618114 s ] <<<<< ..
* Number of selectors 24115
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0727600834389
* PT2 Energy denominator -153.9124933538419
.. >>>>> [ RES MEM : 1.416714 GB ] [ VIRT MEM : 8.396488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.740126 s ] [ CPU TIME: 2749.900585 s ] <<<<< ..
* Number of generators 24056
.. >>>>> [ RES MEM : 1.416714 GB ] [ VIRT MEM : 8.396488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.740457 s ] [ CPU TIME: 2749.924758 s ] <<<<< ..
* Number of selectors 24056
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 24640
* Number of fragmented tasks 292
* Number of threads for PT2 72
* Memory (Gb) 0.2722440701723099
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2013086280 0.922E-03 0.5615686816 0.0315211448 3.6893
8 -154.2011842169 0.417E-03 0.5613860423 0.0314757582 4.8549
14 -154.2013738624 0.294E-03 0.5625309263 0.0315113928 6.1099
19 -154.2013978277 0.212E-03 0.5630204976 0.0315001679 7.2207
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.846321 GB ] [ VIRT MEM : 8.779537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.102097 s ] [ CPU TIME: 3337.969424 s ] <<<<< ..
* Number of generators 24082
.. >>>>> [ RES MEM : 1.846321 GB ] [ VIRT MEM : 8.779537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.102438 s ] [ CPU TIME: 3337.994346 s ] <<<<< ..
* Number of selectors 24082
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 24758
* Number of fragmented tasks 338
* Number of threads for PT2 72
* Memory (Gb) 0.2722453554719687
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0497705106 0.188E-02 0.5877934619 0.0346055961 3.7196
6 -154.0484578835 0.104E-02 0.5804887070 0.0343818788 4.9291
8 -154.0483343089 0.836E-03 0.5797409581 0.0343539709 5.9455
15 -154.0482327494 0.410E-03 0.5797585067 0.0343091526 7.3065
20 -154.0480727238 0.351E-03 0.5793762847 0.0342564936 8.5625
29 -154.0481203149 0.272E-03 0.5791346439 0.0342835161 9.6065
34 -154.0480893685 0.221E-03 0.5786333383 0.0342896148 10.9679
42 -154.0481356222 0.195E-03 0.5788359020 0.0343029685 12.0932
========== ================= =========== =============== =============== =================
n_d = 34137
Using pt2-matching weight in selection
# PT2 weight 0.5757339 1.736914
# Total weight 0.5757339 1.785396
.. >>>>> [ RES MEM : 1.819950 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.297427 s ] [ CPU TIME: 4198.962737 s ] <<<<< ..
* Number of generators 24115
.. >>>>> [ RES MEM : 1.819950 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.297790 s ] [ CPU TIME: 4198.989249 s ] <<<<< ..
* Number of selectors 24115
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 0.4968621 2.012631
# Total weight 0.4968621 2.068809
* Correlation ratio 0.7737088482626524
Summary at N_det = 24139
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.07276008 -153.91249335
# Excit. (au) 0.00000000 0.16026673
# Excit. (eV) 0.00000000 4.36108155
# PT2 -0.12868157 0.00019487 -0.13568196 0.00019165
# rPT2 -0.12475098 0.00018892 -0.13118078 0.00018529
#
# E+PT2 -154.20144166 0.00019487 -154.04817532 0.00019165
# E+rPT2 -154.19751106 0.00018892 -154.04367413 0.00018529
# Excit. (au) 0.00000000 0.00027559 0.15326634 0.00027332
# Excit. (eV) 0.00000000 0.00749919 4.17059115 0.00743748
# ============ ============================= =============================
N_det = 24139
N_states = 2
N_sop = 4840
* State 1
< S^2 > = 2.567804804464072E-011
E = -154.072760083439
Variance = 0.563237698580519
PT norm = 0.177503516046719
PT2 = -0.128681572440734
rPT2 = -0.124750981126331
E+PT2 = -154.201441655880 +/- 1.948715028807957E-004
E+rPT2 = -154.197511064565 +/- 1.889191336167305E-004
* State 2
< S^2 > = 1.138091496026589E-010
E = -153.912493353842
Variance = 0.579001553100797
PT norm = 0.185237238243582
PT2 = -0.135681962746410
rPT2 = -0.131180778415948
E+PT2 = -154.048175316588 +/- 1.916508448225123E-004
E+rPT2 = -154.043674132258 +/- 1.852929195524664E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.160266729597026 4.36108154746994
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.153266339291350 4.17059115021822
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.153836932307428 4.18611778309947
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.187919430251
Vee = 149.125174937681
Vecp = 0.000000000000000E+000
T = 154.151412772516
State 2
---------
Vnn = 98.8385716366158
Ven = -555.389879249924
Vee = 148.527988869746
Vecp = 0.000000000000000E+000
T = 154.110825389720
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1650 -154.21135810
-0.2309 -154.20999706
-0.3106 -154.20871124
-0.3672 -154.20786139
-0.4021 -154.20744327
-0.4143 -154.20688440
-0.4311 -154.20643022
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1999 -154.05712762 0.15423048 4.19682678
-0.2572 -154.05682344 0.15317362 4.16806804
-0.3034 -154.05714653 0.15156471 4.12428731
-0.3486 -154.05565728 0.15220411 4.14168646
-0.3877 -154.05500666 0.15243661 4.14801313
-0.4279 -154.05454103 0.15234337 4.14547588
-0.4600 -154.05655333 0.14987690 4.07835964
=========== =================== =================== ===================
* Number of unique alpha determinants 10498
* Number of unique beta determinants 10498
.. >>>>> [ RES MEM : 1.824905 GB ] [ VIRT MEM : 8.749516 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.530186 s ] [ CPU TIME: 4215.406702 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 58274
* Number of threads for diagonalization 72
* Memory(Gb) 0.1084204725921154
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0727630697 0.000002 0.854E-02 -153.9124872234 0.000004 0.118E-01
2 -154.1019917340 0.000001 0.418E-03 -153.9507702768 0.000002 0.937E-03
3 -154.1027694162 0.000001 0.416E-04 -153.9521454362 0.000001 0.253E-03
4 -154.1028485941 0.000000 0.769E-05 -153.9524219096 0.000001 0.461E-04
5 -154.1028603159 0.000000 0.111E-05 -153.9525017164 0.000000 0.500E-05
6 -154.1028616916 0.000000 0.710E-07 -153.9525106189 0.000000 0.503E-06
7 -154.1028618264 0.000000 0.513E-08 -153.9525114995 0.000000 0.500E-07
8 -154.1028618384 0.000000 0.537E-09 -153.9525115943 0.000000 0.645E-08
9 -154.1028618396 0.000000 0.503E-10 -153.9525116048 0.000000 0.632E-09
10 -154.1028618397 0.000000 0.482E-11 -153.9525116061 0.000000 0.903E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.886078 GB ] [ VIRT MEM : 8.820782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.601088 s ] [ CPU TIME: 4362.017003 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.857456 GB ] [ VIRT MEM : 8.781223 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.605278 s ] [ CPU TIME: 4362.310064 s ] <<<<< ..
* Energy of state 1 -154.1028618396799
* S^2 of state 1 0.1270557699359513E-11
* Energy of state 2 -153.9525116061428
* S^2 of state 2 0.3745009795468225E-10
* Saved determinants 58274
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.4968621 2.012631
# Total weight 0.4968621 2.092173
.. >>>>> [ RES MEM : 1.834278 GB ] [ VIRT MEM : 8.754852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.826818 s ] [ CPU TIME: 4407.652269 s ] <<<<< ..
* Number of generators 58134
.. >>>>> [ RES MEM : 1.834278 GB ] [ VIRT MEM : 8.754852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.827248 s ] [ CPU TIME: 4407.683275 s ] <<<<< ..
* Number of selectors 58134
* Number of comb teeth 100
* pt2_n_tasks_max 6
* PT2 Energy denominator -154.1028618396799
* PT2 Energy denominator -153.9525116061428
.. >>>>> [ RES MEM : 1.846107 GB ] [ VIRT MEM : 8.765110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.863570 s ] [ CPU TIME: 4410.254854 s ] <<<<< ..
* Number of generators 57941
.. >>>>> [ RES MEM : 1.846107 GB ] [ VIRT MEM : 8.765110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.864002 s ] [ CPU TIME: 4410.285791 s ] <<<<< ..
* Number of selectors 57941
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 62747
* Number of fragmented tasks 3558
* Number of threads for PT2 72
* Memory (Gb) 0.6474565903469920
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2029861768 0.126E-02 0.4662871592 0.0229742848 4.3318
4 -154.2034447718 0.102E-02 0.4682805938 0.0230771280 5.4678
6 -154.2027135811 0.858E-03 0.4652898395 0.0229084522 6.8037
9 -154.2022395768 0.538E-03 0.4628199361 0.0228134048 8.0403
13 -154.2020219879 0.438E-03 0.4611524431 0.0227893863 9.3328
15 -154.2020664005 0.360E-03 0.4616379094 0.0227924767 11.4709
27 -154.2025529626 0.265E-03 0.4642678572 0.0228794324 13.3186
29 -154.2025878719 0.244E-03 0.4640609031 0.0229032403 16.1478
46 -154.2025296796 0.200E-03 0.4633939490 0.0229077626 17.6438
55 -154.2023052354 0.181E-03 0.4622990954 0.0228612467 19.1794
65 -154.2022863003 0.155E-03 0.4622100770 0.0228576951 20.2201
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.365734 GB ] [ VIRT MEM : 9.154907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.799780 s ] [ CPU TIME: 5891.279330 s ] <<<<< ..
* Number of generators 58036
.. >>>>> [ RES MEM : 2.365734 GB ] [ VIRT MEM : 9.154907 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.800190 s ] [ CPU TIME: 5891.309863 s ] <<<<< ..
* Number of selectors 58036
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 63907
* Number of fragmented tasks 4379
* Number of threads for PT2 72
* Memory (Gb) 0.6474612866342068
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0511164653 0.176E-02 0.4627020589 0.0226485137 6.5898
6 -154.0504051217 0.953E-03 0.4566355051 0.0226119201 8.3025
11 -154.0504322954 0.574E-03 0.4553703254 0.0226771820 9.7186
14 -154.0506061565 0.685E-03 0.4566074630 0.0226933337 10.8049
18 -154.0506941031 0.616E-03 0.4564574037 0.0227291568 11.8109
22 -154.0505479026 0.530E-03 0.4552806112 0.0227168345 13.2039
25 -154.0506582284 0.488E-03 0.4552444905 0.0227613854 15.1629
30 -154.0507352126 0.378E-03 0.4559960646 0.0227598774 17.1249
35 -154.0508393810 0.319E-03 0.4564814110 0.0227832520 18.3503
40 -154.0509706824 0.279E-03 0.4571741334 0.0228092050 20.1029
48 -154.0510901864 0.246E-03 0.4573959045 0.0228490968 21.2620
53 -154.0509620518 0.205E-03 0.4569058299 0.0228159066 23.2160
71 -154.0509092197 0.164E-03 0.4564091577 0.0228154440 24.3229
77 -154.0508747638 0.157E-03 0.4561200854 0.0228125409 26.3175
========== ================= =========== =============== =============== =================
n_d = 82411
Using pt2-matching weight in selection
# PT2 weight 0.4968621 2.012631
# Total weight 0.4968621 2.092173
.. >>>>> [ RES MEM : 2.592262 GB ] [ VIRT MEM : 9.388508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.372817 s ] [ CPU TIME: 7777.385542 s ] <<<<< ..
* Number of generators 58134
.. >>>>> [ RES MEM : 2.592262 GB ] [ VIRT MEM : 9.388508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.373227 s ] [ CPU TIME: 7777.415080 s ] <<<<< ..
* Number of selectors 58134
* Number of comb teeth 100
* pt2_n_tasks_max 6
Using pt2-matching weight in selection
# PT2 weight 0.6298732 1.587621
# Total weight 0.6298732 1.650366
* Correlation ratio 0.8244837177666346
Summary at N_det = 58274
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.10286184 -153.95251161
# Excit. (au) 0.00000000 0.15035023
# Excit. (eV) 0.00000000 4.09123984
# PT2 -0.09943039 0.00014313 -0.09836764 0.00014839
# rPT2 -0.09720879 0.00013994 -0.09617360 0.00014508
#
# E+PT2 -154.20229223 0.00014313 -154.05087925 0.00014839
# E+rPT2 -154.20007063 0.00013994 -154.04868521 0.00014508
# Excit. (au) 0.00000000 0.00020242 0.15141298 0.00020617
# Excit. (eV) 0.00000000 0.00550816 4.12015878 0.00561025
# ============ ============================= =============================
N_det = 58274
N_states = 2
N_sop = 10236
* State 1
< S^2 > = 1.270557699359513E-012
E = -154.102861839680
Variance = 0.462375981396508
PT norm = 0.151175143351148
PT2 = -9.943039017131056E-002
rPT2 = -9.720878792316694E-002
E+PT2 = -154.202292229851 +/- 1.431332361527436E-004
E+rPT2 = -154.200070627603 +/- 1.399351684525852E-004
* State 2
< S^2 > = 3.745009795468225E-011
E = -153.952511606143
Variance = 0.456134496556696
PT norm = 0.151040809860241
PT2 = -9.836763919359569E-002
rPT2 = -9.617359949238935E-002
E+PT2 = -154.050879245336 +/- 1.483918691876563E-004
E+rPT2 = -154.048685205635 +/- 1.450820647133090E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.150350233537097 4.09123983989123
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.151412984514812 4.12015877827676
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.151385421967859 4.11940876287920
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.170522202586
Vee = 149.062395147946
Vecp = 0.000000000000000E+000
T = 154.166693578344
State 2
---------
Vnn = 98.8385716366158
Ven = -555.433512365360
Vee = 148.481738289287
Vecp = 0.000000000000000E+000
T = 154.160690833314
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1248 -154.20910448
-0.1650 -154.21031423
-0.2309 -154.20990656
-0.3106 -154.20902966
-0.3672 -154.20835668
-0.4021 -154.20799708
-0.4143 -154.20755077
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1312 -154.06245190 0.14665258 3.99062157
-0.1999 -154.05928155 0.15103268 4.10981006
-0.2572 -154.05847923 0.15142733 4.12054923
-0.3034 -154.05837129 0.15065837 4.09962460
-0.3486 -154.05724894 0.15110774 4.11185272
-0.3877 -154.05663459 0.15136249 4.11878462
-0.4279 -154.05614873 0.15140203 4.11986077
=========== =================== =================== ===================
* Number of unique beta determinants 23099
* Number of unique alpha determinants 23099
.. >>>>> [ RES MEM : 2.617722 GB ] [ VIRT MEM : 9.403133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.024482 s ] [ CPU TIME: 7823.819929 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 140671
* Number of threads for diagonalization 72
* Memory(Gb) 0.2549209594726562
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1028587724 0.000001 0.497E-02 -153.9519624604 0.000180 0.542E-02
2 -154.1204998346 0.000001 0.339E-03 -153.9698172089 0.000013 0.106E-02
3 -154.1210991162 0.000001 0.593E-04 -153.9706860511 0.000003 0.249E-03
4 -154.1211858078 0.000000 0.144E-04 -153.9710144177 0.000001 0.716E-04
5 -154.1212059283 0.000000 0.952E-06 -153.9711402992 0.000001 0.106E-04
6 -154.1212079983 0.000000 0.932E-07 -153.9711585088 0.000000 0.119E-05
7 -154.1212082169 0.000000 0.108E-07 -153.9711609346 0.000000 0.170E-06
8 -154.1212082436 0.000000 0.153E-08 -153.9711612647 0.000000 0.235E-07
9 -154.1212082472 0.000000 0.218E-09 -153.9711613135 0.000000 0.301E-08
10 -154.1212082477 0.000000 0.270E-10 -153.9711613209 0.000000 0.487E-09
11 -154.1212082478 0.000000 0.303E-11 -153.9711613220 0.000000 0.667E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.786163 GB ] [ VIRT MEM : 9.590218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.358986 s ] [ CPU TIME: 8268.751466 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.710838 GB ] [ VIRT MEM : 9.495483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.369079 s ] [ CPU TIME: 8269.478292 s ] <<<<< ..
* Energy of state 1 -154.1212082478094
* S^2 of state 1 0.5721441897904336E-11
* Energy of state 2 -153.9711613219662
* S^2 of state 2 0.1212249572641180E-10
* Saved determinants 140671
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6298732 1.587621
# Total weight 0.6298732 1.675178
.. >>>>> [ RES MEM : 2.377174 GB ] [ VIRT MEM : 9.156929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.202069 s ] [ CPU TIME: 8332.264052 s ] <<<<< ..
* Number of generators 140007
.. >>>>> [ RES MEM : 2.377174 GB ] [ VIRT MEM : 9.156929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.202713 s ] [ CPU TIME: 8332.309971 s ] <<<<< ..
* Number of selectors 140007
* Number of comb teeth 100
* pt2_n_tasks_max 15
* PT2 Energy denominator -154.1212082478094
* PT2 Energy denominator -153.9711613219662
.. >>>>> [ RES MEM : 2.412251 GB ] [ VIRT MEM : 9.189178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.307461 s ] [ CPU TIME: 8339.727001 s ] <<<<< ..
* Number of generators 138819
.. >>>>> [ RES MEM : 2.412251 GB ] [ VIRT MEM : 9.189178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124.308173 s ] [ CPU TIME: 8339.778012 s ] <<<<< ..
* Number of selectors 138819
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 150858
* Number of fragmented tasks 4210
* Number of threads for PT2 72
* Memory (Gb) 1.553149804957211
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2054856700 0.434E-03 0.4140324934 0.0182583890 9.7155
6 -154.2042871390 0.646E-03 0.4079608461 0.0180162773 12.0905
7 -154.2039974066 0.643E-03 0.4061764910 0.0179725767 13.2967
10 -154.2033431051 0.544E-03 0.4023631460 0.0178677847 15.4255
14 -154.2032323306 0.471E-03 0.4012250487 0.0178594734 16.8346
17 -154.2034781446 0.396E-03 0.4027279071 0.0179018289 18.0165
23 -154.2035047089 0.320E-03 0.4031771917 0.0178963301 19.4680
24 -154.2035266807 0.314E-03 0.4033631255 0.0178968988 20.6125
27 -154.2033251229 0.266E-03 0.4022132606 0.0178622232 21.8155
30 -154.2035115100 0.253E-03 0.4033057597 0.0178952913 23.6164
32 -154.2035377582 0.238E-03 0.4033523538 0.0179050089 25.0515
34 -154.2036418085 0.237E-03 0.4037420011 0.0179313644 27.0755
42 -154.2037962963 0.222E-03 0.4042687532 0.0179707189 28.1115
45 -154.2038172283 0.195E-03 0.4042847118 0.0179781750 29.1193
54 -154.2038095002 0.172E-03 0.4043194550 0.0179742994 30.1462
58 -154.2038856124 0.165E-03 0.4047614992 0.0179870457 31.2145
63 -154.2039522000 0.157E-03 0.4050075816 0.0180035883 33.3634
68 -154.2039441744 0.148E-03 0.4050084126 0.0180006427 34.6967
82 -154.2039376639 0.140E-03 0.4050290928 0.0179976116 36.3964
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.037533 GB ] [ VIRT MEM : 9.558369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.309158 s ] [ CPU TIME: 10951.800671 s ] <<<<< ..
* Number of generators 139664
.. >>>>> [ RES MEM : 3.037533 GB ] [ VIRT MEM : 9.558369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.309792 s ] [ CPU TIME: 10951.845441 s ] <<<<< ..
* Number of selectors 139664
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 154457
* Number of fragmented tasks 5268
* Number of threads for PT2 72
* Memory (Gb) 1.553191577196121
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0531332542 0.114E-02 0.4030260546 0.0177927876 10.5875
5 -154.0527121439 0.693E-03 0.3991813599 0.0177771180 13.6045
8 -154.0532665151 0.613E-03 0.4021773189 0.0178925849 16.2935
13 -154.0530782648 0.437E-03 0.4011867225 0.0178535856 18.8235
15 -154.0530974383 0.379E-03 0.4013429639 0.0178510921 20.6056
19 -154.0533010067 0.393E-03 0.4022133457 0.0178938113 21.6255
20 -154.0532551093 0.376E-03 0.4019352826 0.0178878207 25.7526
29 -154.0531428174 0.397E-03 0.4006249346 0.0178935301 27.4867
32 -154.0530778660 0.355E-03 0.4005460710 0.0178719079 28.8597
34 -154.0529247598 0.351E-03 0.3997787245 0.0178406803 30.6005
39 -154.0530314663 0.295E-03 0.4005127269 0.0178541385 32.0671
41 -154.0529628743 0.285E-03 0.4001037505 0.0178429735 33.5795
47 -154.0529777080 0.252E-03 0.4000946075 0.0178512064 36.2505
55 -154.0531180409 0.238E-03 0.4009091164 0.0178765132 37.5178
60 -154.0530672812 0.219E-03 0.4006376679 0.0178661291 38.5855
65 -154.0530341276 0.209E-03 0.4004347527 0.0178618331 40.0375
71 -154.0530466909 0.194E-03 0.4006309612 0.0178595968 41.3408
74 -154.0531023897 0.192E-03 0.4009270539 0.0178704198 42.4226
82 -154.0529982620 0.181E-03 0.4005145779 0.0178436968 44.2016
91 -154.0529210581 0.168E-03 0.4000630960 0.0178306320 46.3355
103 -154.0529503106 0.154E-03 0.4002513713 0.0178349667 49.0225
113 -154.0529465690 0.145E-03 0.4002292556 0.0178342724 50.0676
118 -154.0529685646 0.142E-03 0.4003485244 0.0178386829 52.1664
126 -154.0529871166 0.138E-03 0.4004328134 0.0178429206 54.0316
========== ================= =========== =============== =============== =================
n_d = 198938
Using pt2-matching weight in selection
# PT2 weight 0.6298732 1.587621
# Total weight 0.6298732 1.675178
.. >>>>> [ RES MEM : 3.028271 GB ] [ VIRT MEM : 9.484238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.004644 s ] [ CPU TIME: 14830.004981 s ] <<<<< ..
* Number of generators 140007
.. >>>>> [ RES MEM : 3.028271 GB ] [ VIRT MEM : 9.484238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 216.005274 s ] [ CPU TIME: 14830.051371 s ] <<<<< ..
* Number of selectors 140007
* Number of comb teeth 100
* pt2_n_tasks_max 15
Using pt2-matching weight in selection
# PT2 weight 0.9449792 1.058224
# Total weight 0.9449792 1.116585
* Correlation ratio 0.8538720159844069
Summary at N_det = 140671
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12120825 -153.97116132
# Excit. (au) 0.00000000 0.15004693
# Excit. (eV) 0.00000000 4.08298641
# PT2 -0.08274979 0.00014006 -0.08181157 0.00013685
# rPT2 -0.08128646 0.00013758 -0.08037759 0.00013445
#
# E+PT2 -154.20395804 0.00014006 -154.05297289 0.00013685
# E+rPT2 -154.20249470 0.00013758 -154.05153891 0.00013445
# Excit. (au) 0.00000000 0.00019808 0.15098515 0.00019582
# Excit. (eV) 0.00000000 0.00538994 4.10851694 0.00532856
# ============ ============================= =============================
N_det = 140671
N_states = 2
N_sop = 20051
* State 1
< S^2 > = 5.721441897904336E-012
E = -154.121208247809
Variance = 0.405116480669606
PT norm = 0.134172429171252
PT2 = -8.274979417826345E-002
rPT2 = -8.128645583070800E-002
E+PT2 = -154.203958041988 +/- 1.400612477016919E-004
E+rPT2 = -154.202494703640 +/- 1.375844198521045E-004
* State 2
< S^2 > = 1.212249572641180E-011
E = -153.971161321966
Variance = 0.400355463401616
PT norm = 0.133568241095519
PT2 = -8.181156515934536E-002
rPT2 = -8.037759075849897E-002
E+PT2 = -154.052972887126 +/- 1.368527306211865E-004
E+rPT2 = -154.051538912725 +/- 1.344540072620320E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.150046925843128 4.08298641392629
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.150985154862046 4.10851693590045
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.150955790915333 4.10771790189948
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.163471262204
Vee = 149.020492538951
Vecp = 0.000000000000000E+000
T = 154.183198838828
State 2
---------
Vnn = 98.8385716366158
Ven = -555.458653796667
Vee = 148.452180638185
Vecp = 0.000000000000000E+000
T = 154.196740199900
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0972 -154.21487006
-0.1248 -154.21137326
-0.1650 -154.21115204
-0.2309 -154.21050932
-0.3106 -154.20965393
-0.3672 -154.20902221
-0.4021 -154.20867330
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0962 -154.06605993 0.14881013 4.04933153
-0.1312 -154.06364756 0.14772570 4.01982267
-0.1999 -154.06065567 0.15049637 4.09521651
-0.2572 -154.05970416 0.15080516 4.10361893
-0.3034 -154.05942892 0.15022501 4.08783231
-0.3486 -154.05846149 0.15056072 4.09696736
-0.3877 -154.05788089 0.15079242 4.10327223
=========== =================== =================== ===================
* Number of unique beta determinants 48625
* Number of unique alpha determinants 48625
.. >>>>> [ RES MEM : 3.093792 GB ] [ VIRT MEM : 9.543930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 217.972270 s ] [ CPU TIME: 14969.496007 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 339368
* Number of threads for diagonalization 72
* Memory(Gb) 0.5938413515686989
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1211879608 0.000014 0.303E-02 -153.9711117573 0.000037 0.291E-02
2 -154.1320714005 0.000001 0.254E-03 -153.9813675085 0.000003 0.476E-03
3 -154.1324394762 0.000000 0.589E-04 -153.9817251470 0.000001 0.745E-04
4 -154.1325066025 0.000000 0.575E-05 -153.9818314199 0.000000 0.161E-04
5 -154.1325182766 0.000000 0.509E-06 -153.9818660440 0.000002 0.444E-05
6 -154.1325195439 0.000000 0.607E-07 -153.9818747173 0.000001 0.752E-06
7 -154.1325196933 0.000000 0.918E-08 -153.9818762959 0.000000 0.125E-06
8 -154.1325197160 0.000000 0.180E-08 -153.9818765706 0.000000 0.255E-07
9 -154.1325197204 0.000000 0.387E-09 -153.9818766267 0.000000 0.529E-08
10 -154.1325197213 0.000000 0.580E-10 -153.9818766386 0.000000 0.101E-08
11 -154.1325197215 0.000000 0.740E-11 -153.9818766407 0.000000 0.164E-09
12 -154.1325197215 -0.000000 0.903E-12 -153.9818766411 0.000000 0.240E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.471508 GB ] [ VIRT MEM : 9.952705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.779035 s ] [ CPU TIME: 16308.692718 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.122578 GB ] [ VIRT MEM : 9.572811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 237.832826 s ] [ CPU TIME: 16312.556546 s ] <<<<< ..
* Energy of state 1 -154.1325197214993
* S^2 of state 1 -0.3851115873967220E-11
* Energy of state 2 -153.9818766410502
* S^2 of state 2 0.9468077686660558E-11
* Saved determinants 339368
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9449792 1.058224
# Total weight 0.9449792 1.126022
.. >>>>> [ RES MEM : 3.060539 GB ] [ VIRT MEM : 9.507355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.157529 s ] [ CPU TIME: 16407.782809 s ] <<<<< ..
* Number of generators 337502
.. >>>>> [ RES MEM : 3.060539 GB ] [ VIRT MEM : 9.507355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.158604 s ] [ CPU TIME: 16407.860730 s ] <<<<< ..
* Number of selectors 337502
* Number of comb teeth 100
* pt2_n_tasks_max 34
* PT2 Energy denominator -154.1325197214993
* PT2 Energy denominator -153.9818766410502
.. >>>>> [ RES MEM : 3.175842 GB ] [ VIRT MEM : 9.623711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.405074 s ] [ CPU TIME: 16425.561547 s ] <<<<< ..
* Number of generators 333567
.. >>>>> [ RES MEM : 3.175842 GB ] [ VIRT MEM : 9.623711 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.406111 s ] [ CPU TIME: 16425.636772 s ] <<<<< ..
* Number of selectors 333567
* Number of comb teeth 100
* pt2_n_tasks_max 34
* Number of tasks 361976
* Number of fragmented tasks 4659
* Number of threads for PT2 72
* Memory (Gb) 3.737205051220954
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2039475595 0.686E-03 0.3662082294 0.0147959840 21.4334
6 -154.2041089088 0.303E-03 0.3654329169 0.0148794764 24.7769
9 -154.2040815034 0.294E-03 0.3641742943 0.0149198833 30.3037
13 -154.2040709418 0.298E-03 0.3633404551 0.0149406432 32.6894
15 -154.2041628397 0.262E-03 0.3638823747 0.0149532281 34.0254
19 -154.2040971272 0.285E-03 0.3632864726 0.0149433536 35.4524
20 -154.2040818947 0.271E-03 0.3634945359 0.0149319851 37.6744
22 -154.2039728087 0.254E-03 0.3631642282 0.0149017001 39.8074
27 -154.2039725561 0.196E-03 0.3628625728 0.0149133239 44.7119
33 -154.2038752106 0.168E-03 0.3623054179 0.0148954363 48.6786
34 -154.2038840411 0.164E-03 0.3622547861 0.0148997008 50.2987
41 -154.2039801115 0.154E-03 0.3629622689 0.0149108591 52.9444
46 -154.2040482406 0.153E-03 0.3634234301 0.0149213523 54.1954
48 -154.2040456787 0.146E-03 0.3634305687 0.0149206065 56.7095
49 -154.2040666668 0.145E-03 0.3635147407 0.0149256985 57.7784
58 -154.2041386139 0.132E-03 0.3639510081 0.0149386784 59.1734
59 -154.2041257842 0.130E-03 0.3638879519 0.0149359547 60.3254
67 -154.2042367176 0.121E-03 0.3645322451 0.0149554491 63.4183
78 -154.2042662862 0.108E-03 0.3646665931 0.0149618448 64.5594
80 -154.2043314595 0.115E-03 0.3650702870 0.0149723919 68.6531
82 -154.2043549066 0.116E-03 0.3651964181 0.0149766269 70.1338
92 -154.2044378147 0.123E-03 0.3656307298 0.0149932149 71.7374
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.105690 GB ] [ VIRT MEM : 10.580574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 316.507412 s ] [ CPU TIME: 21580.712979 s ] <<<<< ..
* Number of generators 335953
.. >>>>> [ RES MEM : 4.105690 GB ] [ VIRT MEM : 10.580574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 316.508490 s ] [ CPU TIME: 21580.789719 s ] <<<<< ..
* Number of selectors 335953
* Number of comb teeth 100
* pt2_n_tasks_max 34
* Number of tasks 370597
* Number of fragmented tasks 5819
* Number of threads for PT2 72
* Memory (Gb) 3.737323002181947
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0527605650 0.845E-03 0.3599509951 0.0148175074 20.0041
4 -154.0535207126 0.944E-03 0.3628423286 0.0150031361 22.5690
5 -154.0537217692 0.766E-03 0.3644886557 0.0150228344 24.1357
6 -154.0541067819 0.738E-03 0.3668072610 0.0150937895 28.9857
8 -154.0537563423 0.677E-03 0.3643031595 0.0150552270 31.4767
9 -154.0535282492 0.691E-03 0.3631240440 0.0150080079 33.6993
10 -154.0532490757 0.667E-03 0.3615841853 0.0149544478 36.0537
15 -154.0534003297 0.459E-03 0.3614971271 0.0150160314 41.3337
19 -154.0535148440 0.408E-03 0.3622722679 0.0150340167 43.6177
22 -154.0535808299 0.357E-03 0.3629331835 0.0150401997 45.1695
24 -154.0536800461 0.370E-03 0.3635685759 0.0150546485 47.3977
27 -154.0535410108 0.349E-03 0.3629839800 0.0150225570 50.6867
29 -154.0534862790 0.360E-03 0.3627159887 0.0150101554 52.2687
30 -154.0535081031 0.342E-03 0.3628060776 0.0150150349 53.8937
32 -154.0536162733 0.323E-03 0.3634271862 0.0150341234 56.7618
36 -154.0538176938 0.326E-03 0.3643407352 0.0150792100 58.6767
38 -154.0538702276 0.299E-03 0.3644346211 0.0150963844 59.9018
42 -154.0537134030 0.284E-03 0.3634230282 0.0150728388 63.3967
47 -154.0537232742 0.261E-03 0.3634420537 0.0150775498 67.8269
53 -154.0537295399 0.229E-03 0.3636615912 0.0150731870 70.1908
56 -154.0536804889 0.228E-03 0.3633932095 0.0150632416 72.5716
60 -154.0537097057 0.225E-03 0.3635721387 0.0150683097 76.1891
76 -154.0538157757 0.200E-03 0.3643638332 0.0150809104 79.1807
82 -154.0537969902 0.188E-03 0.3643330768 0.0150750295 80.7365
85 -154.0538289110 0.184E-03 0.3645170621 0.0150812411 83.1447
89 -154.0537993663 0.184E-03 0.3643128163 0.0150767656 84.1827
91 -154.0537480327 0.180E-03 0.3639595450 0.0150693507 85.5317
97 -154.0537788921 0.170E-03 0.3641280924 0.0150749717 87.7377
105 -154.0538189415 0.157E-03 0.3643815956 0.0150809706 88.7407
110 -154.0537625350 0.153E-03 0.3640364486 0.0150708745 89.8487
114 -154.0536886835 0.154E-03 0.3637225253 0.0150530354 90.9217
116 -154.0536817708 0.152E-03 0.3637275050 0.0150502056 92.0170
120 -154.0537164365 0.148E-03 0.3639277216 0.0150565695 93.3216
124 -154.0536883813 0.145E-03 0.3637780159 0.0150515121 96.2847
131 -154.0536731628 0.141E-03 0.3637258905 0.0150477717 97.4797
132 -154.0536804541 0.140E-03 0.3637685798 0.0150490366 98.5167
139 -154.0536479191 0.136E-03 0.3635108093 0.0150457044 99.6537
144 -154.0536703567 0.133E-03 0.3635924491 0.0150523229 104.2309
155 -154.0536783343 0.134E-03 0.3636053723 0.0150550956 105.9096
158 -154.0537150184 0.133E-03 0.3637789739 0.0150628316 107.8311
160 -154.0536927899 0.133E-03 0.3636582138 0.0150586657 108.9526
========== ================= =========== =============== =============== =================
n_d = 479938
Using pt2-matching weight in selection
# PT2 weight 0.9449792 1.058224
# Total weight 0.9449792 1.126022
.. >>>>> [ RES MEM : 3.574493 GB ] [ VIRT MEM : 9.906879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.140240 s ] [ CPU TIME: 29423.323538 s ] <<<<< ..
* Number of generators 337502
.. >>>>> [ RES MEM : 3.574493 GB ] [ VIRT MEM : 9.906879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 427.141304 s ] [ CPU TIME: 29423.400744 s ] <<<<< ..
* Number of selectors 337502
* Number of comb teeth 100
* pt2_n_tasks_max 34
Using pt2-matching weight in selection
# PT2 weight 1.046158 0.9558787
# Total weight 1.046158 1.017119
* Correlation ratio 0.8729105240395291
Summary at N_det = 339368
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13251972 -153.98187664
# Excit. (au) 0.00000000 0.15064308
# Excit. (eV) 0.00000000 4.09920861
# PT2 -0.07186187 0.00011860 -0.07182336 0.00012664
# rPT2 -0.07080089 0.00011685 -0.07075756 0.00012476
#
# E+PT2 -154.20438160 0.00011860 -154.05370000 0.00012664
# E+rPT2 -154.20332061 0.00011685 -154.05263421 0.00012476
# Excit. (au) 0.00000000 0.00016773 0.15068159 0.00017350
# Excit. (eV) 0.00000000 0.00456417 4.10025657 0.00472125
# ============ ============================= =============================
N_det = 339368
N_states = 2
N_sop = 37068
* State 1
< S^2 > = -3.851115873967220E-012
E = -154.132519721499
Variance = 0.365214682253843
PT norm = 0.122415154280655
PT2 = -7.186187428270203E-002
rPT2 = -7.080088967468179E-002
E+PT2 = -154.204381595782 +/- 1.186029615354557E-004
E+rPT2 = -154.203320611174 +/- 1.168518811759357E-004
* State 2
< S^2 > = 9.468077686660558E-012
E = -153.981876641050
Variance = 0.363611262332602
PT norm = 0.122730091872782
PT2 = -7.182336258537808E-002
rPT2 = -7.075756435774691E-002
E+PT2 = -154.053700003636 +/- 1.266353997118640E-004
E+rPT2 = -154.052634205408 +/- 1.247562370033814E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.150643080449072 4.09920861336817
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.150681592146396 4.10025657043938
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.150686405766010 4.10038755575197
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.151051654334
Vee = 148.983227090571
Vecp = 0.000000000000000E+000
T = 154.196733205648
State 2
---------
Vnn = 98.8385716366158
Ven = -555.475651920805
Vee = 148.434667183562
Vecp = 0.000000000000000E+000
T = 154.220536459577
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0813 -154.20889732
-0.0972 -154.21238666
-0.1248 -154.21121330
-0.1650 -154.21111070
-0.2309 -154.21060938
-0.3106 -154.20987924
-0.3672 -154.20932130
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0804 -154.06069034 0.14820698 4.03291898
-0.0962 -154.06396707 0.14841959 4.03870440
-0.1312 -154.06338852 0.14782478 4.02251885
-0.1999 -154.06108270 0.15002800 4.08247130
-0.2572 -154.06020407 0.15040531 4.09273847
-0.3034 -154.05990815 0.14997109 4.08092283
-0.3486 -154.05907170 0.15024960 4.08850145
=========== =================== =================== ===================
* Number of unique beta determinants 101091
* Number of unique alpha determinants 101091
.. >>>>> [ RES MEM : 3.534126 GB ] [ VIRT MEM : 9.820004 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.319595 s ] [ CPU TIME: 29859.561379 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 818523
* Number of threads for diagonalization 72
* Memory(Gb) 1.384291023015976
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1324178329 0.000046 0.219E-02 -153.9817420869 0.000082 0.191E-02
2 -154.1404488968 0.000002 0.258E-03 -153.9887289983 0.000005 0.263E-03
3 -154.1407010988 0.000001 0.382E-04 -153.9889354685 0.000002 0.359E-04
4 -154.1407547649 0.000000 0.344E-05 -153.9889867619 0.000001 0.599E-05
5 -154.1407628000 0.000000 0.479E-06 -153.9889975294 0.000000 0.206E-05
6 -154.1407639135 0.000000 0.687E-07 -153.9890008437 0.000000 0.386E-06
7 -154.1407640884 0.000000 0.110E-07 -153.9890017530 0.000000 0.792E-07
8 -154.1407641164 0.000000 0.223E-08 -153.9890019477 0.000000 0.177E-07
9 -154.1407641216 0.000000 0.566E-09 -153.9890019890 0.000000 0.407E-08
10 -154.1407641228 0.000000 0.106E-09 -153.9890019986 0.000000 0.890E-09
11 -154.1407641231 0.000000 0.190E-10 -153.9890020005 0.000000 0.161E-09
12 -154.1407641232 -0.000000 0.276E-11 -153.9890020009 0.000000 0.314E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.442753 GB ] [ VIRT MEM : 10.802948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 499.994437 s ] [ CPU TIME: 34324.669292 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.601189 GB ] [ VIRT MEM : 9.887409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.091244 s ] [ CPU TIME: 34330.409780 s ] <<<<< ..
* Energy of state 1 -154.1407641231649
* S^2 of state 1 -0.6213062737430172E-12
* Energy of state 2 -153.9890020008827
* S^2 of state 2 0.2231398337154558E-10
* Saved determinants 818523
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.046158 0.9558787
# Total weight 1.046158 1.020634
.. >>>>> [ RES MEM : 3.441013 GB ] [ VIRT MEM : 9.723846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 512.985309 s ] [ CPU TIME: 34519.047375 s ] <<<<< ..
* Number of generators 812234
.. >>>>> [ RES MEM : 3.441013 GB ] [ VIRT MEM : 9.723846 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 512.987526 s ] [ CPU TIME: 34519.206984 s ] <<<<< ..
* Number of selectors 812234
* Number of comb teeth 100
* pt2_n_tasks_max 82
* PT2 Energy denominator -154.1407641231649
* PT2 Energy denominator -153.9890020008827
.. >>>>> [ RES MEM : 3.712746 GB ] [ VIRT MEM : 9.998657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.644681 s ] [ CPU TIME: 34563.141748 s ] <<<<< ..
* Number of generators 802030
.. >>>>> [ RES MEM : 3.712746 GB ] [ VIRT MEM : 9.998657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 513.646875 s ] [ CPU TIME: 34563.301300 s ] <<<<< ..
* Number of selectors 802030
* Number of comb teeth 100
* pt2_n_tasks_max 81
* Number of tasks 865670
* Number of fragmented tasks 4931
* Number of threads for PT2 72
* Memory (Gb) 9.003918379917740
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2050373855 0.126E-02 0.3346546644 0.0130262306 51.3171
5 -154.2046652851 0.675E-03 0.3330056619 0.0129354746 56.1001
6 -154.2048844206 0.607E-03 0.3343370563 0.0129712841 67.4691
9 -154.2045087278 0.471E-03 0.3327639990 0.0128743186 69.0031
11 -154.2047309624 0.461E-03 0.3342048591 0.0129036472 73.6311
12 -154.2045392078 0.424E-03 0.3332050246 0.0128656166 75.5291
14 -154.2044964730 0.369E-03 0.3327767278 0.0128647220 80.1022
15 -154.2045660936 0.333E-03 0.3330165670 0.0128829942 81.3331
19 -154.2046124687 0.276E-03 0.3333894052 0.0128833135 90.1656
25 -154.2049271476 0.259E-03 0.3355756554 0.0129307978 93.8331
26 -154.2049443194 0.250E-03 0.3355852869 0.0129365831 95.1371
27 -154.2051190406 0.314E-03 0.3362548120 0.0129796869 100.8602
30 -154.2050475742 0.269E-03 0.3359547274 0.0129630225 106.1591
34 -154.2050980687 0.252E-03 0.3363273106 0.0129688139 107.1906
35 -154.2050939902 0.242E-03 0.3363583069 0.0129662224 114.0631
41 -154.2049554771 0.220E-03 0.3356768468 0.0129380888 122.3221
43 -154.2050305375 0.225E-03 0.3360582230 0.0129524722 133.7011
50 -154.2051242473 0.208E-03 0.3364449727 0.0129750670 134.8921
56 -154.2053223298 0.208E-03 0.3376326282 0.0130098429 138.9983
64 -154.2052915090 0.189E-03 0.3376290416 0.0129988996 141.9791
73 -154.2051986155 0.168E-03 0.3371690212 0.0129794056 145.1911
78 -154.2052036296 0.174E-03 0.3372148460 0.0129803631 150.6341
80 -154.2052092850 0.170E-03 0.3372910040 0.0129798420 152.1117
86 -154.2051633179 0.165E-03 0.3371143057 0.0129689881 154.0591
91 -154.2052132756 0.161E-03 0.3373608577 0.0129800401 155.0681
93 -154.2052106627 0.158E-03 0.3373761786 0.0129788219 162.1161
105 -154.2053449712 0.153E-03 0.3381562992 0.0130025592 163.3541
106 -154.2053661200 0.153E-03 0.3382772729 0.0130061775 170.0242
111 -154.2054210061 0.152E-03 0.3385648832 0.0130167900 171.3952
125 -154.2054584066 0.143E-03 0.3387618328 0.0130234003 176.6921
128 -154.2054237503 0.142E-03 0.3385362273 0.0130180245 187.1281
138 -154.2055034548 0.135E-03 0.3389261044 0.0130344497 189.0400
142 -154.2054690267 0.133E-03 0.3387208776 0.0130285606 190.5202
157 -154.2054624277 0.124E-03 0.3385982256 0.0130302527 196.3513
158 -154.2054758145 0.124E-03 0.3386761018 0.0130325379 199.5079
182 -154.2054033108 0.113E-03 0.3382195071 0.0130210913 202.6173
184 -154.2054092779 0.111E-03 0.3382667470 0.0130216519 210.3511
194 -154.2054853772 0.109E-03 0.3386508555 0.0130370340 219.1168
229 -154.2055071957 0.985E-04 0.3388218050 0.0130399076 226.4505
244 -154.2054971580 0.934E-04 0.3387562081 0.0130385253 232.2875
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.697746 GB ] [ VIRT MEM : 10.270920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 749.267170 s ] [ CPU TIME: 51218.469014 s ] <<<<< ..
* Number of generators 805372
.. >>>>> [ RES MEM : 3.697746 GB ] [ VIRT MEM : 10.270920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 749.269278 s ] [ CPU TIME: 51218.618781 s ] <<<<< ..
* Number of selectors 805372
* Number of comb teeth 100
* pt2_n_tasks_max 81
* Number of tasks 883268
* Number of fragmented tasks 6191
* Number of threads for PT2 72
* Memory (Gb) 9.004083590358496
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0541811971 0.150E-02 0.3410227041 0.0131957091 51.9627
4 -154.0537193839 0.973E-03 0.3366551798 0.0131729995 55.7935
5 -154.0531487596 0.919E-03 0.3342534316 0.0130311024 59.7365
6 -154.0536134281 0.809E-03 0.3362911029 0.0131381877 71.1725
8 -154.0541064321 0.679E-03 0.3381694970 0.0132610392 75.9486
11 -154.0534419731 0.665E-03 0.3339003692 0.0131542764 81.5915
13 -154.0541374715 0.754E-03 0.3375602632 0.0132905039 83.2886
14 -154.0540949779 0.698E-03 0.3371483945 0.0132916882 84.7082
15 -154.0541368485 0.650E-03 0.3374800876 0.0132954442 87.8465
18 -154.0540004744 0.543E-03 0.3365915391 0.0132706451 90.5575
19 -154.0538716263 0.530E-03 0.3358709486 0.0132466582 95.6435
20 -154.0538982843 0.524E-03 0.3362780348 0.0132430743 102.1656
22 -154.0540642872 0.488E-03 0.3374870735 0.0132628664 109.1981
27 -154.0539918049 0.402E-03 0.3372560431 0.0132419253 116.1703
30 -154.0540443282 0.363E-03 0.3372441534 0.0132627417 117.7067
32 -154.0540528129 0.340E-03 0.3372833827 0.0132637220 126.8566
34 -154.0540546546 0.342E-03 0.3373080850 0.0132654680 134.7895
41 -154.0541941216 0.323E-03 0.3380544869 0.0132929898 138.7505
45 -154.0540989766 0.303E-03 0.3375830702 0.0132728011 140.9736
47 -154.0540909574 0.301E-03 0.3375898730 0.0132707893 146.8626
50 -154.0540902823 0.289E-03 0.3375736331 0.0132707575 151.0485
54 -154.0539769275 0.290E-03 0.3370234658 0.0132478024 155.0005
55 -154.0539616958 0.292E-03 0.3369399655 0.0132445634 156.6167
58 -154.0539545696 0.283E-03 0.3369185854 0.0132426324 162.8596
63 -154.0539906020 0.264E-03 0.3371634950 0.0132484025 164.4457
69 -154.0539712090 0.245E-03 0.3369803510 0.0132474522 167.8615
73 -154.0540067229 0.239E-03 0.3371785577 0.0132545373 171.2508
78 -154.0540584445 0.224E-03 0.3372816337 0.0132711638 178.2087
82 -154.0540356141 0.213E-03 0.3372100104 0.0132657261 184.7549
89 -154.0540990649 0.197E-03 0.3377718405 0.0132716902 187.9756
100 -154.0540262397 0.196E-03 0.3373671492 0.0132577302 189.8346
107 -154.0539778523 0.190E-03 0.3370451817 0.0132504163 192.3153
113 -154.0539349758 0.186E-03 0.3367893163 0.0132427994 194.9945
114 -154.0539501187 0.185E-03 0.3368673240 0.0132455980 197.6677
115 -154.0539589930 0.181E-03 0.3369819380 0.0132448322 200.3875
123 -154.0540120346 0.172E-03 0.3372233031 0.0132567826 201.5297
126 -154.0540285933 0.171E-03 0.3373489083 0.0132585568 204.2885
128 -154.0540129815 0.166E-03 0.3372668986 0.0132556901 210.7223
137 -154.0540396029 0.161E-03 0.3375018024 0.0132578026 212.5175
143 -154.0540382386 0.156E-03 0.3374964564 0.0132569472 214.5125
148 -154.0540625445 0.151E-03 0.3376515766 0.0132608582 218.1085
149 -154.0540726658 0.149E-03 0.3377159170 0.0132624147 219.7896
154 -154.0540613480 0.146E-03 0.3377018510 0.0132590585 223.7339
160 -154.0540873011 0.142E-03 0.3378371260 0.0132641175 229.4495
168 -154.0540818088 0.138E-03 0.3378195023 0.0132627855 232.7785
172 -154.0540977211 0.136E-03 0.3379322378 0.0132651723 240.2792
186 -154.0541210064 0.129E-03 0.3381423649 0.0132672244 248.8786
187 -154.0541421924 0.130E-03 0.3382733182 0.0132707839 251.8013
203 -154.0541164772 0.122E-03 0.3382115496 0.0132635806 253.3415
218 -154.0541845102 0.119E-03 0.3385686197 0.0132766103 254.4258
229 -154.0541868544 0.116E-03 0.3386372196 0.0132754231 260.6661
235 -154.0541871121 0.114E-03 0.3386238716 0.0132760517 266.3315
255 -154.0542260911 0.110E-03 0.3388533077 0.0132832233 270.4087
257 -154.0542430462 0.108E-03 0.3389330276 0.0132870907 272.6246
266 -154.0542681741 0.106E-03 0.3390149277 0.0132938865 279.0862
277 -154.0542541580 0.105E-03 0.3389340265 0.0132913348 280.4573
288 -154.0542354624 0.102E-03 0.3388097890 0.0132888207 287.6079
========== ================= =========== =============== =============== =================
n_d = 1157566
Using pt2-matching weight in selection
# PT2 weight 1.046158 0.9558787
# Total weight 1.046158 1.020634
.. >>>>> [ RES MEM : 3.893509 GB ] [ VIRT MEM : 10.215443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1040.803513 s ] [ CPU TIME: 71831.686803 s ] <<<<< ..
* Number of generators 812234
.. >>>>> [ RES MEM : 3.893509 GB ] [ VIRT MEM : 10.215443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1040.805586 s ] [ CPU TIME: 71831.834198 s ] <<<<< ..
* Number of selectors 812234
* Number of comb teeth 100
* pt2_n_tasks_max 82
Using pt2-matching weight in selection
# PT2 weight 1.008056 0.9920084
# Total weight 1.008056 1.059211
* Correlation ratio 0.8855873084947101
Summary at N_det = 818523
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14076412 -153.98900200
# Excit. (au) 0.00000000 0.15176212
# Excit. (eV) 0.00000000 4.12965930
# PT2 -0.06472443 0.00008968 -0.06525053 0.00010161
# rPT2 -0.06389146 0.00008853 -0.06439460 0.00010028
#
# E+PT2 -154.20548856 0.00008968 -154.05425253 0.00010161
# E+rPT2 -154.20465558 0.00008853 -154.05339660 0.00010028
# Excit. (au) 0.00000000 0.00012683 0.15123602 0.00013553
# Excit. (eV) 0.00000000 0.00345121 4.11534346 0.00368787
# ============ ============================= =============================
N_det = 818523
N_states = 2
N_sop = 64735
* State 1
< S^2 > = -6.213062737430172E-013
E = -154.140764123165
Variance = 0.338692443430144
PT norm = 0.114181289302900
PT2 = -6.472443224320459E-002
rPT2 = -6.389145589559084E-002
E+PT2 = -154.205488555408 +/- 8.968200915186399E-005
E+rPT2 = -154.204655579060 +/- 8.852783923733645E-005
* State 2
< S^2 > = 2.231398337154558E-011
E = -153.989002000883
Variance = 0.338908155805463
PT norm = 0.115290565144599
PT2 = -6.525052957367138E-002
rPT2 = -6.439460203487023E-002
E+PT2 = -154.054252530456 +/- 1.016103558313873E-004
E+rPT2 = -154.053396602918 +/- 1.002774762003451E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.151762122282207 4.12965930454783
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.151236024951740 4.11534346141656
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.151258976142941 4.11596799538371
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.141410684403
Vee = 148.953120705161
Vecp = 0.000000000000000E+000
T = 154.208954219462
State 2
---------
Vnn = 98.8385716366158
Ven = -555.498912244998
Vee = 148.430415078078
Vecp = 0.000000000000000E+000
T = 154.240923529421
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0708 -154.21700001
-0.0813 -154.21216693
-0.0972 -154.21296599
-0.1248 -154.21177900
-0.1650 -154.21147859
-0.2309 -154.21093153
-0.3106 -154.21022701
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0708 -154.06111224 0.15588778 4.24192410
-0.0804 -154.06085977 0.15130716 4.11727904
-0.0962 -154.06312235 0.14984364 4.07745469
-0.1312 -154.06311150 0.14866750 4.04545038
-0.1999 -154.06126698 0.15021161 4.08746763
-0.2572 -154.06047082 0.15046071 4.09424604
-0.3034 -154.06018178 0.15004524 4.08294049
=========== =================== =================== ===================
* Number of unique beta determinants 212022
* Number of unique alpha determinants 212022
.. >>>>> [ RES MEM : 3.818684 GB ] [ VIRT MEM : 10.370502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1063.887631 s ] [ CPU TIME: 73427.981841 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1973197
* Number of threads for diagonalization 72
* Memory(Gb) 3.243330936878920
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1400292348 0.000575 0.208E-02 -153.9885866505 0.000185 0.185E-02
2 -154.1474289015 0.000041 0.288E-03 -153.9953177745 0.000011 0.301E-03
3 -154.1477117711 0.000006 0.395E-04 -153.9955669723 0.000002 0.404E-04
4 -154.1477720708 0.000001 0.424E-05 -153.9956269793 0.000001 0.769E-05
5 -154.1477827959 0.000000 0.747E-06 -153.9956420709 0.000000 0.253E-05
6 -154.1477844944 0.000000 0.112E-06 -153.9956463759 0.000000 0.411E-06
7 -154.1477847896 0.000000 0.231E-07 -153.9956473853 0.000000 0.769E-07
8 -154.1477848486 0.000000 0.476E-08 -153.9956476020 0.000000 0.185E-07
9 -154.1477848607 0.000000 0.107E-08 -153.9956476471 0.000000 0.460E-08
10 -154.1477848633 0.000000 0.231E-09 -153.9956476581 0.000000 0.126E-08
11 -154.1477848639 0.000000 0.516E-10 -153.9956476612 0.000000 0.339E-09
12 -154.1477848640 0.000000 0.101E-10 -153.9956476620 0.000000 0.759E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.864067 GB ] [ VIRT MEM : 12.592537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1318.862383 s ] [ CPU TIME: 90529.977659 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.835415 GB ] [ VIRT MEM : 10.386471 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1319.087822 s ] [ CPU TIME: 90536.878100 s ] <<<<< ..
* Energy of state 1 -154.1477848640116
* S^2 of state 1 0.4333034855921179E-10
* Energy of state 2 -153.9956476619820
* S^2 of state 2 0.6427252396438096E-09
* Saved determinants 1973197
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.008056 0.9920084
# Total weight 1.008056 1.062562
.. >>>>> [ RES MEM : 3.370258 GB ] [ VIRT MEM : 9.922737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1350.693521 s ] [ CPU TIME: 90946.083301 s ] <<<<< ..
* Number of generators 1955077
.. >>>>> [ RES MEM : 3.370258 GB ] [ VIRT MEM : 9.922737 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1350.698117 s ] [ CPU TIME: 90946.409165 s ] <<<<< ..
* Number of selectors 1955077
* Number of comb teeth 100
* pt2_n_tasks_max 196
* PT2 Energy denominator -154.1477848640116
* PT2 Energy denominator -153.9956476619820
.. >>>>> [ RES MEM : 4.051975 GB ] [ VIRT MEM : 10.604950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1352.484073 s ] [ CPU TIME: 91038.820005 s ] <<<<< ..
* Number of generators 1930178
.. >>>>> [ RES MEM : 4.051975 GB ] [ VIRT MEM : 10.604950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1352.488671 s ] [ CPU TIME: 91039.145761 s ] <<<<< ..
* Number of selectors 1930178
* Number of comb teeth 100
* pt2_n_tasks_max 194
* Number of tasks 2053840
* Number of fragmented tasks 5207
* Number of threads for PT2 72
* Memory (Gb) 9.685580916926265
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2065844848 0.332E-04 0.3145559635 0.0115254399 169.1897
4 -154.2065772288 0.342E-04 0.3142705530 0.0115479203 176.6808
5 -154.2062336262 0.332E-03 0.3127538976 0.0114725653 187.8240
6 -154.2058327848 0.487E-03 0.3106835259 0.0113875791 191.4304
7 -154.2058885744 0.420E-03 0.3108802120 0.0113991578 201.8145
8 -154.2062274637 0.582E-03 0.3126694522 0.0114620296 223.3643
12 -154.2057247394 0.484E-03 0.3104646651 0.0113511827 238.1239
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.764095 GB ] [ VIRT MEM : 12.074677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1598.520564 s ] [ CPU TIME: 108163.234937 s ] <<<<< ..
* Number of generators 1934045
.. >>>>> [ RES MEM : 4.764095 GB ] [ VIRT MEM : 12.074677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1598.525204 s ] [ CPU TIME: 108163.564402 s ] <<<<< ..
* Number of selectors 1934045
* Number of comb teeth 100
* pt2_n_tasks_max 194
* Number of tasks 2085102
* Number of fragmented tasks 6600
* Number of threads for PT2 72
* Memory (Gb) 9.685772080533207
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0539130285 0.899E-03 0.3093509778 0.0115655616 183.4031
4 -154.0547823973 0.128E-02 0.3139437279 0.0117389631 186.6783
5 -154.0543669214 0.105E-02 0.3121815214 0.0116351148 198.2631
6 -154.0547870449 0.968E-03 0.3142240948 0.0117204528 214.1132
7 -154.0543444985 0.828E-03 0.3113948268 0.0116517126 229.6741
9 -154.0542496838 0.647E-03 0.3115508738 0.0116175856 247.2671
11 -154.0548828370 0.656E-03 0.3147593735 0.0117476530 248.5511
12 -154.0546372451 0.615E-03 0.3137949839 0.0116876899 251.5331
14 -154.0547957663 0.573E-03 0.3148151411 0.0117103357 270.3221
18 -154.0548891426 0.499E-03 0.3158072333 0.0117099257 310.7401
20 -154.0548741994 0.467E-03 0.3157839290 0.0117052846 325.0271
28 -154.0551581160 0.403E-03 0.3174577221 0.0117548262 362.0764
32 -154.0551729298 0.350E-03 0.3173585960 0.0117637980 400.8881
42 -154.0550201295 0.312E-03 0.3165046811 0.0117362208 425.7971
48 -154.0549414306 0.289E-03 0.3158567902 0.0117281576 455.4934
69 -154.0549354187 0.241E-03 0.3155678349 0.0117359525 456.7991
85 -154.0551200464 0.224E-03 0.3168222945 0.0117619738 466.4482
86 -154.0551398177 0.222E-03 0.3169142157 0.0117663509 470.7168
89 -154.0551720064 0.218E-03 0.3171124802 0.0117716835 481.7711
97 -154.0551384783 0.206E-03 0.3168916047 0.0117667192 507.9871
113 -154.0550992256 0.182E-03 0.3167987377 0.0117558361 509.4801
120 -154.0550337946 0.177E-03 0.3164768502 0.0117417640 513.1147
123 -154.0550542783 0.177E-03 0.3166327674 0.0117442911 516.9871
124 -154.0550502959 0.176E-03 0.3166330334 0.0117427817 529.8597
126 -154.0550612269 0.176E-03 0.3166591699 0.0117458225 544.8051
131 -154.0550517177 0.171E-03 0.3165938426 0.0117448291 554.8021
139 -154.0551186095 0.165E-03 0.3169667933 0.0117572448 565.8602
146 -154.0551438936 0.160E-03 0.3170637988 0.0117631523 567.2941
149 -154.0551688180 0.159E-03 0.3171787993 0.0117682689 586.8679
168 -154.0551552491 0.148E-03 0.3170893587 0.0117664279 588.5982
171 -154.0551556413 0.145E-03 0.3170904005 0.0117664781 594.2641
172 -154.0551588314 0.145E-03 0.3171256837 0.0117665190 608.4921
182 -154.0551902748 0.137E-03 0.3172543670 0.0117737956 610.2421
189 -154.0552171723 0.135E-03 0.3174814633 0.0117759300 614.2003
192 -154.0552506202 0.137E-03 0.3176687636 0.0117819677 615.7312
193 -154.0552358252 0.137E-03 0.3175878928 0.0117791078 642.2596
224 -154.0552133369 0.126E-03 0.3174179673 0.0117765453 648.6509
226 -154.0552048953 0.127E-03 0.3173381741 0.0117758704 650.7861
229 -154.0552126704 0.126E-03 0.3173858615 0.0117771838 652.5941
231 -154.0552060216 0.125E-03 0.3173580921 0.0117757292 659.5513
235 -154.0552016613 0.123E-03 0.3173294248 0.0117749211 665.5573
236 -154.0552013848 0.123E-03 0.3173162008 0.0117752625 674.9002
251 -154.0551970096 0.119E-03 0.3172530362 0.0117757401 679.8912
252 -154.0552051436 0.117E-03 0.3172737719 0.0117780571 687.6742
266 -154.0552265557 0.113E-03 0.3174031905 0.0117819568 693.3541
281 -154.0552527779 0.109E-03 0.3175567778 0.0117867803 708.3281
288 -154.0552482737 0.107E-03 0.3175454264 0.0117855116 712.1901
300 -154.0552818745 0.103E-03 0.3177111241 0.0117925519 722.3700
312 -154.0552580220 0.103E-03 0.3175599094 0.0117889033 732.2012
322 -154.0552308807 0.101E-03 0.3174149012 0.0117836250 734.3070
========== ================= =========== =============== =============== =================
n_d = 2790521
Using pt2-matching weight in selection
# PT2 weight 1.008056 0.9920084
# Total weight 1.008056 1.062562
.. >>>>> [ RES MEM : 5.183224 GB ] [ VIRT MEM : 11.957096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2342.106426 s ] [ CPU TIME: 160490.255795 s ] <<<<< ..
* Number of generators 1955077
.. >>>>> [ RES MEM : 5.183224 GB ] [ VIRT MEM : 11.957096 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2342.111133 s ] [ CPU TIME: 160490.594325 s ] <<<<< ..
* Number of selectors 1955077
* Number of comb teeth 100
* pt2_n_tasks_max 196
Using pt2-matching weight in selection
# PT2 weight 0.9234834 1.082856
# Total weight 0.9234834 1.159871
* Correlation ratio 0.8979683693278793
Summary at N_det = 1973197
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14778486 -153.99564766
# Excit. (au) 0.00000000 0.15213720
# Excit. (eV) 0.00000000 4.13986575
# PT2 -0.05763276 0.00040237 -0.05957009 0.00009881
# rPT2 -0.05698964 0.00039788 -0.05887647 0.00009766
#
# E+PT2 -154.20541763 0.00040237 -154.05521775 0.00009881
# E+rPT2 -154.20477450 0.00039788 -154.05452413 0.00009766
# Excit. (au) 0.00000000 0.00056903 0.15019988 0.00041432
# Excit. (eV) 0.00000000 0.01548415 4.08714841 0.01127424
# ============ ============================= =============================
N_det = 1973197
N_states = 2
N_sop = 116180
* State 1
< S^2 > = 4.333034855921179E-011
E = -154.147784864012
Variance = 0.309107856859614
PT norm = 0.106230655708375
PT2 = -5.763276168784504E-002
rPT2 = -5.698963636487498E-002
E+PT2 = -154.205417625699 +/- 4.023661304788980E-004
E+rPT2 = -154.204774500376 +/- 3.978761175064496E-004
* State 2
< S^2 > = 6.427252396438096E-010
E = -153.995647661982
Variance = 0.317354434807926
PT norm = 0.108539892646634
PT2 = -5.957008752121475E-002
rPT2 = -5.887646923636403E-002
E+PT2 = -154.055217749503 +/- 9.880733442692106E-005
E+rPT2 = -154.054524131218 +/- 9.765684805552761E-005
-----
Variational Energy difference (au | eV)
Delta E = 0.152137202029621 4.13986574832683
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.150199876196252 4.08714840665156
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.150250369158130 4.08852239066482
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.140313083027
Vee = 148.931812559582
Vecp = 0.000000000000000E+000
T = 154.222144022818
State 2
---------
Vnn = 98.8385716366158
Ven = -555.519599723262
Vee = 148.426460512291
Vecp = 0.000000000000000E+000
T = 154.258919912373
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0639 -154.20575646
-0.0708 -154.21097728
-0.0813 -154.21078727
-0.0972 -154.21197770
-0.1248 -154.21145393
-0.1650 -154.21131923
-0.2309 -154.21089761
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0644 -154.06655445 0.13920201 3.78788106
-0.0708 -154.06374202 0.14723527 4.00647731
-0.0804 -154.06227914 0.14850813 4.04111357
-0.0962 -154.06332563 0.14865207 4.04503043
-0.1312 -154.06321374 0.14824019 4.03382254
-0.1999 -154.06155030 0.14976894 4.07542191
-0.2572 -154.06078514 0.15011246 4.08476978
=========== =================== =================== ===================
* Number of unique beta determinants 454205
* Number of unique alpha determinants 454205
.. >>>>> [ RES MEM : 4.496624 GB ] [ VIRT MEM : 11.558491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2443.492256 s ] [ CPU TIME: 167496.777908 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 4759754
* Number of threads for diagonalization 72
* Memory(Gb) 7.654318325221539
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1474790726 0.000104 0.130E-02 -153.9951579744 0.000170 0.131E-02
2 -154.1526376821 0.000007 0.150E-03 -154.0002167655 0.000013 0.141E-03
3 -154.1528039632 0.000001 0.219E-04 -154.0003880919 0.000003 0.267E-04
4 -154.1528362154 0.000000 0.177E-05 -154.0004226407 0.000001 0.379E-05
5 -154.1528410334 0.000000 0.358E-06 -154.0004301037 0.000000 0.117E-05
6 -154.1528418497 0.000000 0.568E-07 -154.0004318571 0.000000 0.173E-06
7 -154.1528420078 0.000000 0.120E-07 -154.0004322692 0.000000 0.320E-07
8 -154.1528420391 0.000000 0.278E-08 -154.0004323530 0.000000 0.810E-08
9 -154.1528420458 0.000000 0.685E-09 -154.0004323725 0.000000 0.267E-08
10 -154.1528420475 0.000000 0.146E-09 -154.0004323786 0.000000 0.911E-09
11 -154.1528420478 0.000000 0.293E-10 -154.0004323809 0.000000 0.265E-09
12 -154.1528420479 0.000000 0.551E-11 -154.0004323815 0.000000 0.629E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 9.920399 GB ] [ VIRT MEM : 17.390572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3656.193994 s ] [ CPU TIME: 248881.086429 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.884731 GB ] [ VIRT MEM : 11.928642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3656.726761 s ] [ CPU TIME: 248888.094202 s ] <<<<< ..
* Energy of state 1 -154.1528420479208
* S^2 of state 1 0.3749674388778092E-11
* Energy of state 2 -154.0004323814949
* S^2 of state 2 0.3922950101777742E-09
* Saved determinants 4759754
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9234834 1.082856
# Total weight 0.9234834 1.161950
.. >>>>> [ RES MEM : 4.587872 GB ] [ VIRT MEM : 11.643948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3733.618811 s ] [ CPU TIME: 249802.948027 s ] <<<<< ..
* Number of generators 4703675
.. >>>>> [ RES MEM : 4.587872 GB ] [ VIRT MEM : 11.643948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3733.629328 s ] [ CPU TIME: 249803.703915 s ] <<<<< ..
* Number of selectors 4703675
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1528420479208
* PT2 Energy denominator -154.0004323814949
.. >>>>> [ RES MEM : 6.221828 GB ] [ VIRT MEM : 13.273624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3737.584064 s ] [ CPU TIME: 249966.856012 s ] <<<<< ..
* Number of generators 4631147
.. >>>>> [ RES MEM : 6.221828 GB ] [ VIRT MEM : 13.273624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3737.593909 s ] [ CPU TIME: 249966.865780 s ] <<<<< ..
* Number of selectors 4631147
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4854938
* Number of fragmented tasks 5437
* Number of threads for PT2 72
* Memory (Gb) 10.41362273950130
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2075325355 0.180E-02 0.2973959673 0.0105286562 386.4247
4 -154.2068252725 0.133E-02 0.2936073332 0.0103883837 422.7664
5 -154.2064801811 0.105E-02 0.2913888881 0.0103457013 507.5322
6 -154.2060991075 0.100E-02 0.2894282589 0.0102643912 511.0251
7 -154.2053730512 0.116E-02 0.2861202890 0.0101078844 591.1463
8 -154.2053514408 0.997E-03 0.2861647192 0.0100941650 647.1459
12 -154.2054470248 0.660E-03 0.2875803187 0.0100838738 674.1983
15 -154.2061061172 0.656E-03 0.2914900154 0.0102003579 743.9033
18 -154.2060912269 0.591E-03 0.2912640990 0.0102052324 745.8800
19 -154.2061628986 0.563E-03 0.2917027153 0.0102170850 758.6405
20 -154.2061959563 0.535E-03 0.2917421702 0.0102284368 830.8864
27 -154.2060698514 0.431E-03 0.2912765132 0.0102030493 851.8366
28 -154.2060508648 0.403E-03 0.2911799642 0.0101985460 868.8113
31 -154.2062197864 0.398E-03 0.2921578723 0.0102285451 922.7925
32 -154.2062680678 0.389E-03 0.2924690692 0.0102356343 932.0428
33 -154.2063134851 0.379E-03 0.2927622016 0.0102425797 947.7388
40 -154.2062785677 0.318E-03 0.2926077806 0.0102330004 953.8764
42 -154.2062753592 0.308E-03 0.2924916708 0.0102352164 1042.3913
48 -154.2062793901 0.277E-03 0.2926145402 0.0102323613 1056.6226
69 -154.2063952091 0.224E-03 0.2932080588 0.0102571070 1096.0032
74 -154.2063824749 0.215E-03 0.2930777431 0.0102568596 1098.1854
80 -154.2063491043 0.198E-03 0.2929104774 0.0102502950 1113.3222
82 -154.2063266871 0.194E-03 0.2927440828 0.0102472401 1118.8878
85 -154.2063405377 0.189E-03 0.2928633572 0.0102484196 1137.9199
86 -154.2063361893 0.193E-03 0.2928059470 0.0102483455 1142.4252
87 -154.2063428256 0.191E-03 0.2928313653 0.0102497562 1151.3672
93 -154.2063405476 0.181E-03 0.2927860240 0.0102504404 1176.8694
105 -154.2063251975 0.169E-03 0.2929065280 0.0102412070 1213.4658
114 -154.2062915702 0.161E-03 0.2927103715 0.0102352627 1224.3533
118 -154.2063271044 0.160E-03 0.2928864146 0.0102422558 1250.0766
120 -154.2063240183 0.161E-03 0.2928685372 0.0102417326 1263.3493
124 -154.2062735355 0.155E-03 0.2926022053 0.0102320373 1266.8917
125 -154.2063154137 0.160E-03 0.2927991338 0.0102408560 1271.1583
128 -154.2063146540 0.156E-03 0.2928157615 0.0102402440 1274.2443
131 -154.2063374023 0.162E-03 0.2929263005 0.0102449569 1281.8237
134 -154.2063785506 0.161E-03 0.2931391667 0.0102531554 1310.9410
146 -154.2063661951 0.157E-03 0.2929742859 0.0102535645 1314.7375
147 -154.2063616580 0.156E-03 0.2929722850 0.0102520063 1316.8299
149 -154.2063783433 0.154E-03 0.2930719451 0.0102548303 1323.0021
151 -154.2063784343 0.154E-03 0.2930334847 0.0102559842 1328.1312
154 -154.2063815075 0.151E-03 0.2930449376 0.0102566216 1347.1912
155 -154.2063849815 0.150E-03 0.2930511665 0.0102577964 1370.9062
157 -154.2063911862 0.148E-03 0.2930642779 0.0102593982 1374.0881
160 -154.2063696085 0.146E-03 0.2929242720 0.0102559249 1383.7363
167 -154.2063421578 0.147E-03 0.2926894895 0.0102532221 1386.4974
172 -154.2063793338 0.145E-03 0.2929496513 0.0102583863 1392.9211
173 -154.2063858719 0.144E-03 0.2929778076 0.0102598423 1407.9765
175 -154.2063893450 0.144E-03 0.2929894329 0.0102607331 1426.7262
181 -154.2064047578 0.140E-03 0.2930928375 0.0102631014 1436.6312
186 -154.2064504526 0.137E-03 0.2933156103 0.0102726535 1442.8931
194 -154.2064525389 0.132E-03 0.2932930816 0.0102739541 1466.9453
201 -154.2064722634 0.128E-03 0.2934025160 0.0102775470 1477.2726
203 -154.2064974928 0.127E-03 0.2935320952 0.0102826453 1479.6053
215 -154.2064244636 0.124E-03 0.2931727212 0.0102678489 1492.1334
221 -154.2064168827 0.122E-03 0.2930996673 0.0102672157 1533.3479
245 -154.2064042552 0.111E-03 0.2929877259 0.0102660802 1536.2967
248 -154.2063874105 0.109E-03 0.2928612250 0.0102637809 1537.3923
250 -154.2063945988 0.108E-03 0.2929163594 0.0102646500 1553.9860
251 -154.2063848069 0.108E-03 0.2928515371 0.0102631258 1555.2432
258 -154.2063796858 0.108E-03 0.2928409081 0.0102616596 1592.3704
276 -154.2063505278 0.105E-03 0.2926918636 0.0102557340 1599.8212
277 -154.2063454804 0.104E-03 0.2926615742 0.0102548407 1616.1534
292 -154.2063639828 0.101E-03 0.2927783460 0.0102578978 1619.9819
299 -154.2063314497 0.987E-04 0.2926120416 0.0102514851 1625.6028
310 -154.2063450406 0.986E-04 0.2926803702 0.0102541085 1640.1638
328 -154.2062875463 0.940E-04 0.2923821540 0.0102428404 1645.7041
331 -154.2062940329 0.935E-04 0.2924133914 0.0102442191 1656.4191
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 7.208691 GB ] [ VIRT MEM : 14.521320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5412.018822 s ] [ CPU TIME: 366401.920494 s ] <<<<< ..
* Number of generators 4653649
.. >>>>> [ RES MEM : 7.208691 GB ] [ VIRT MEM : 14.521320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5412.029043 s ] [ CPU TIME: 366401.930637 s ] <<<<< ..
* Number of selectors 4653649
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4923831
* Number of fragmented tasks 6899
* Number of threads for PT2 72
* Memory (Gb) 10.41473511692137
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0559030717 0.208E-03 0.2995029067 0.0107990882 489.1357
5 -154.0550300023 0.574E-03 0.2949556990 0.0106186303 503.3086
6 -154.0547348590 0.694E-03 0.2932869575 0.0105677892 549.9398
7 -154.0549662090 0.654E-03 0.2944360044 0.0106167829 595.9366
8 -154.0548221913 0.583E-03 0.2935702290 0.0105942855 614.8221
9 -154.0550682598 0.559E-03 0.2959669531 0.0106080005 729.9663
12 -154.0551286300 0.450E-03 0.2962729171 0.0106230060 745.7746
14 -154.0551021160 0.382E-03 0.2966952686 0.0105980133 783.9646
15 -154.0552065577 0.353E-03 0.2973865366 0.0106132891 800.8610
19 -154.0550386497 0.360E-03 0.2966402696 0.0105748136 843.2886
20 -154.0548914779 0.327E-03 0.2957333252 0.0105498941 887.8714
27 -154.0544428727 0.347E-03 0.2925851529 0.0104891126 981.4668
30 -154.0546274222 0.354E-03 0.2937989404 0.0105166975 1018.4394
33 -154.0546921722 0.334E-03 0.2941552479 0.0105290660 1039.5819
34 -154.0547593769 0.325E-03 0.2944990700 0.0105424834 1060.9326
40 -154.0547932111 0.290E-03 0.2946714628 0.0105491366 1155.8363
45 -154.0548029281 0.256E-03 0.2946816783 0.0105520053 1158.0895
47 -154.0548105620 0.250E-03 0.2946431173 0.0105573470 1189.4116
50 -154.0547772089 0.233E-03 0.2945321510 0.0105487811 1200.8626
53 -154.0548217485 0.226E-03 0.2948375778 0.0105551459 1215.0268
58 -154.0549489129 0.227E-03 0.2956302912 0.0105768241 1268.7154
60 -154.0549545791 0.219E-03 0.2958096337 0.0105728959 1295.3627
85 -154.0550324833 0.198E-03 0.2959130489 0.0105977507 1299.0511
86 -154.0550247005 0.196E-03 0.2959040951 0.0105950181 1308.4496
87 -154.0550462635 0.194E-03 0.2959984276 0.0105996075 1319.1337
91 -154.0550103079 0.193E-03 0.2958205540 0.0105927458 1321.6199
92 -154.0550224816 0.192E-03 0.2958570622 0.0105960120 1326.9267
93 -154.0550522666 0.191E-03 0.2960329653 0.0106008105 1330.8631
95 -154.0550850501 0.188E-03 0.2962219949 0.0106065761 1351.9815
100 -154.0551246155 0.183E-03 0.2964238856 0.0106140496 1364.9684
104 -154.0551821667 0.179E-03 0.2967874853 0.0106232180 1386.0070
111 -154.0551952096 0.170E-03 0.2968281894 0.0106260450 1395.0207
114 -154.0551965939 0.169E-03 0.2968412402 0.0106259646 1396.4806
115 -154.0551685329 0.169E-03 0.2966844354 0.0106208232 1411.2497
116 -154.0551752748 0.168E-03 0.2967669469 0.0106206207 1416.2597
120 -154.0552224564 0.169E-03 0.2969645781 0.0106306876 1437.4021
124 -154.0552233776 0.171E-03 0.2969015129 0.0106330390 1442.1536
126 -154.0552476978 0.168E-03 0.2970328905 0.0106380535 1468.9819
128 -154.0552904251 0.169E-03 0.2972513631 0.0106464190 1474.9529
131 -154.0552761426 0.166E-03 0.2972001069 0.0106433812 1487.5863
137 -154.0552625737 0.164E-03 0.2971557867 0.0106399022 1506.5685
140 -154.0552416961 0.161E-03 0.2970566342 0.0106354824 1516.5358
143 -154.0552250708 0.159E-03 0.2969468076 0.0106330132 1523.0167
145 -154.0552557200 0.158E-03 0.2971042281 0.0106389732 1531.4498
153 -154.0553394301 0.158E-03 0.2975035730 0.0106566676 1571.5182
154 -154.0553665070 0.160E-03 0.2976365449 0.0106620785 1581.7446
156 -154.0553955790 0.159E-03 0.2978549136 0.0106658469 1583.3628
160 -154.0553672142 0.158E-03 0.2976890103 0.0106608546 1584.7910
163 -154.0554125913 0.158E-03 0.2979011862 0.0106707348 1595.4716
168 -154.0553595358 0.154E-03 0.2976208761 0.0106606998 1612.1778
171 -154.0553745890 0.151E-03 0.2976944458 0.0106637119 1627.1000
172 -154.0553619332 0.151E-03 0.2976360148 0.0106609151 1631.5926
175 -154.0553291415 0.150E-03 0.2974468092 0.0106549221 1634.3248
176 -154.0553181309 0.149E-03 0.2973975571 0.0106525309 1635.6819
180 -154.0553273807 0.148E-03 0.2974181092 0.0106550405 1636.9838
182 -154.0553189429 0.148E-03 0.2973793785 0.0106531695 1667.1876
189 -154.0553517611 0.143E-03 0.2975712151 0.0106589133 1685.2580
190 -154.0553596753 0.142E-03 0.2975989973 0.0106609431 1712.2297
201 -154.0553657772 0.141E-03 0.2976458551 0.0106617950 1718.0584
207 -154.0553515082 0.137E-03 0.2975586380 0.0106590897 1723.2399
208 -154.0553519670 0.137E-03 0.2975664782 0.0106589623 1724.4075
216 -154.0553714240 0.133E-03 0.2976560154 0.0106632027 1736.9371
221 -154.0554066284 0.132E-03 0.2978330033 0.0106702888 1752.7754
224 -154.0553930472 0.131E-03 0.2977720220 0.0106673897 1774.2346
231 -154.0554095783 0.128E-03 0.2978807994 0.0106699233 1787.7859
248 -154.0554307862 0.124E-03 0.2979631908 0.0106753686 1798.0382
255 -154.0554183378 0.124E-03 0.2978785288 0.0106733154 1803.4217
258 -154.0554287683 0.123E-03 0.2979473598 0.0106749233 1813.4673
259 -154.0554219993 0.123E-03 0.2979211618 0.0106733540 1828.1973
264 -154.0554072461 0.121E-03 0.2978239532 0.0106709786 1852.5498
266 -154.0554059110 0.120E-03 0.2978146846 0.0106706878 1862.6880
280 -154.0554186170 0.116E-03 0.2978930041 0.0106726565 1869.0495
287 -154.0554145249 0.114E-03 0.2978587465 0.0106724379 1879.1235
290 -154.0554098136 0.113E-03 0.2978301150 0.0106716419 1912.7557
307 -154.0553887541 0.109E-03 0.2976998835 0.0106679394 1928.9596
308 -154.0553946075 0.109E-03 0.2977163725 0.0106694916 1944.3961
329 -154.0554072680 0.106E-03 0.2977085608 0.0106740861 1947.7366
335 -154.0554109978 0.104E-03 0.2977144500 0.0106752092 1967.6924
351 -154.0553853818 0.100E-03 0.2975829885 0.0106700551 1977.2761
========== ================= =========== =============== =============== =================
n_d = 6731308
Using pt2-matching weight in selection
# PT2 weight 0.9234834 1.082856
# Total weight 0.9234834 1.161950
.. >>>>> [ RES MEM : 6.400150 GB ] [ VIRT MEM : 12.554852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7411.688712 s ] [ CPU TIME: 505357.623255 s ] <<<<< ..
* Number of generators 4703675
.. >>>>> [ RES MEM : 6.400150 GB ] [ VIRT MEM : 12.554852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7411.699013 s ] [ CPU TIME: 505357.633477 s ] <<<<< ..
* Number of selectors 4703675
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8734770 1.144850
# Total weight 0.8734770 1.228472
* Correlation ratio 0.9054374024892077
Summary at N_det = 4759754
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15284205 -154.00043238
# Excit. (au) 0.00000000 0.15240967
# Excit. (eV) 0.00000000 4.14727989
# PT2 -0.05345232 0.00009072 -0.05495069 0.00009839
# rPT2 -0.05291028 0.00008980 -0.05437056 0.00009736
#
# E+PT2 -154.20629437 0.00009072 -154.05538308 0.00009839
# E+rPT2 -154.20575233 0.00008980 -154.05480294 0.00009736
# Excit. (au) 0.00000000 0.00012830 0.15091129 0.00013383
# Excit. (eV) 0.00000000 0.00349112 4.10650697 0.00364181
# ============ ============================= =============================
N_det = 4759754
N_states = 2
N_sop = 205734
* State 1
< S^2 > = 3.749674388778092E-012
E = -154.152842047921
Variance = 0.292407588735805
PT norm = 0.101214608604553
PT2 = -5.345231769678858E-002
rPT2 = -5.291028374498827E-002
E+PT2 = -154.206294365618 +/- 9.071927143806503E-005
E+rPT2 = -154.205752331666 +/- 8.979933143694186E-005
* State 2
< S^2 > = 3.922950101777742E-010
E = -154.000432381495
Variance = 0.297556411708100
PT norm = 0.103295854726164
PT2 = -5.495069428915375E-002
rPT2 = -5.437055860182530E-002
E+PT2 = -154.055383075784 +/- 9.839499779362040E-005
E+rPT2 = -154.054802940097 +/- 9.735620382726371E-005
-----
Variational Energy difference (au | eV)
Delta E = 0.152409666425854 4.14727988508335
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.150911289833488 4.10650696531045
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.150949391569014 4.10754376674856
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.144130492783
Vee = 148.918980917231
Vecp = 0.000000000000000E+000
T = 154.233735891016
State 2
---------
Vnn = 98.8385716366158
Ven = -555.531558643520
Vee = 148.421452483032
Vecp = 0.000000000000000E+000
T = 154.271102142378
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0570 -154.21843506
-0.0639 -154.21034214
-0.0708 -154.21200061
-0.0813 -154.21144746
-0.0972 -154.21213421
-0.1248 -154.21163296
-0.1650 -154.21145574
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0589 -154.05816719 0.16026788 4.36111274
-0.0644 -154.06268876 0.14765338 4.01785472
-0.0708 -154.06255633 0.14944429 4.06658775
-0.0804 -154.06199906 0.14944839 4.06669951
-0.0962 -154.06294865 0.14918557 4.05954759
-0.1312 -154.06303083 0.14860212 4.04367131
-0.1999 -154.06162302 0.14983272 4.07715754
=========== =================== =================== ===================
* Number of unique beta determinants 879382
* Number of unique alpha determinants 879382
.. >>>>> [ RES MEM : 8.030396 GB ] [ VIRT MEM : 15.785454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7934.275566 s ] [ CPU TIME: 541494.749994 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 11457399
* Number of threads for diagonalization 72
* Memory(Gb) 17.79279638454318
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1524487822 0.000163 0.134E-02 -153.9999728128 0.000213 0.147E-02
2 -154.1580740035 0.000011 0.157E-03 -154.0061256757 0.000014 0.184E-03
3 -154.1582344343 0.000002 0.204E-04 -154.0063133537 0.000003 0.283E-04
4 -154.1582622143 0.000000 0.137E-05 -154.0063471685 0.000001 0.285E-05
5 -154.1582657931 0.000000 0.309E-06 -154.0063529775 0.000000 0.105E-05
6 -154.1582664733 0.000000 0.510E-07 -154.0063548933 0.000000 0.263E-06
7 -154.1582666025 0.000000 0.879E-08 -154.0063554953 0.000000 0.576E-07
8 -154.1582666255 0.000000 0.189E-08 -154.0063556481 0.000000 0.154E-07
9 -154.1582666300 0.000000 0.432E-09 -154.0063556901 0.000000 0.448E-08
10 -154.1582666311 0.000000 0.865E-10 -154.0063557016 0.000000 0.109E-08
11 -154.1582666313 0.000000 0.171E-10 -154.0063557046 0.000000 0.273E-09
12 -154.1582666314 0.000000 0.395E-11 -154.0063557053 0.000000 0.630E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 21.056953 GB ] [ VIRT MEM : 29.804077 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14135.748892 s ] [ CPU TIME: 968506.318651 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.935322 GB ] [ VIRT MEM : 16.657089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14136.980978 s ] [ CPU TIME: 968513.244282 s ] <<<<< ..
* Energy of state 1 -154.1582666313965
* S^2 of state 1 0.4353370518665513E-11
* Energy of state 2 -154.0063557052879
* S^2 of state 2 0.6049378093083162E-10
* Saved determinants 11457399
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8734770 1.144850
# Total weight 0.8734770 1.228410
.. >>>>> [ RES MEM : 8.064842 GB ] [ VIRT MEM : 14.973671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14320.914761 s ] [ CPU TIME: 970541.000383 s ] <<<<< ..
* Number of generators 11326244
.. >>>>> [ RES MEM : 8.064842 GB ] [ VIRT MEM : 14.973671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14320.940488 s ] [ CPU TIME: 970542.848656 s ] <<<<< ..
* Number of selectors 11326244
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1582666313965
* PT2 Energy denominator -154.0063557052879
.. >>>>> [ RES MEM : 11.879406 GB ] [ VIRT MEM : 18.794964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14331.055135 s ] [ CPU TIME: 970912.394968 s ] <<<<< ..
* Number of generators 11153505
.. >>>>> [ RES MEM : 11.879406 GB ] [ VIRT MEM : 18.794964 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14331.079300 s ] [ CPU TIME: 970912.419022 s ] <<<<< ..
* Number of selectors 11153505
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 11378749
* Number of fragmented tasks 5538
* Number of threads for PT2 72
* Memory (Gb) 12.14747614916414
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2058781805 0.113E-02 0.2652729245 0.0089565228 632.1536
4 -154.2064915013 0.108E-02 0.2684215967 0.0090745161 811.4261
5 -154.2061674905 0.877E-03 0.2667500078 0.0090110048 901.7006
6 -154.2064827904 0.822E-03 0.2688782114 0.0090600884 961.3200
7 -154.2066211994 0.679E-03 0.2699579458 0.0090750686 1031.8449
8 -154.2066275233 0.569E-03 0.2694785058 0.0090930249 1128.0509
9 -154.2064588394 0.548E-03 0.2681777822 0.0090712125 1223.7337
11 -154.2064675091 0.415E-03 0.2680959123 0.0090757437 1232.5571
14 -154.2071313209 0.653E-03 0.2716726037 0.0092039741 1340.5322
19 -154.2070547051 0.549E-03 0.2713836546 0.0091859732 1436.3493
20 -154.2069109408 0.541E-03 0.2706092569 0.0091585250 1479.1385
21 -154.2068125721 0.512E-03 0.2699408949 0.0091438179 1482.3950
22 -154.2067108109 0.499E-03 0.2692220136 0.0091304842 1508.5514
23 -154.2066172065 0.486E-03 0.2688323059 0.0091091228 1521.1014
25 -154.2066716072 0.444E-03 0.2691965499 0.0091167871 1577.6676
27 -154.2066120451 0.401E-03 0.2688342094 0.0091067842 1622.2235
29 -154.2065580957 0.370E-03 0.2684548006 0.0091002295 1757.0996
31 -154.2064516700 0.344E-03 0.2678124650 0.0090829970 1759.3972
32 -154.2064339717 0.319E-03 0.2676298712 0.0090831299 1791.9156
33 -154.2065777083 0.341E-03 0.2683817331 0.0091114921 1794.7381
34 -154.2066506503 0.339E-03 0.2687649249 0.0091261180 1826.7166
35 -154.2066279605 0.320E-03 0.2685150193 0.0091260262 1834.3604
36 -154.2066603775 0.312E-03 0.2688031166 0.0091287459 1864.5374
37 -154.2067680777 0.322E-03 0.2694695119 0.0091477645 1865.6719
39 -154.2067998313 0.310E-03 0.2696583109 0.0091529634 1907.5851
41 -154.2068500121 0.320E-03 0.2700754545 0.0091587355 1923.3266
42 -154.2068683550 0.303E-03 0.2701507784 0.0091620933 1984.7480
49 -154.2070577503 0.294E-03 0.2710873491 0.0091998860 1997.3801
50 -154.2071171412 0.299E-03 0.2714142057 0.0092110310 2003.2387
52 -154.2070851268 0.289E-03 0.2712692584 0.0092040120 2016.0508
54 -154.2070297726 0.281E-03 0.2709021783 0.0091958446 2034.1255
55 -154.2069895227 0.279E-03 0.2707010625 0.0091877912 2066.1773
59 -154.2069735089 0.254E-03 0.2708194728 0.0091789686 2079.0421
62 -154.2069960966 0.240E-03 0.2709823194 0.0091822194 2093.1946
63 -154.2070164145 0.237E-03 0.2710643025 0.0091870596 2109.2017
67 -154.2070045981 0.236E-03 0.2709372727 0.0091871027 2117.2253
68 -154.2070083207 0.232E-03 0.2709394136 0.0091882963 2123.7520
70 -154.2070417911 0.225E-03 0.2711676892 0.0091930580 2148.8556
73 -154.2070717754 0.217E-03 0.2714352137 0.0091955800 2150.7293
74 -154.2070324258 0.218E-03 0.2712100747 0.0091884504 2157.6119
75 -154.2070898043 0.214E-03 0.2715100205 0.0091995853 2189.4118
77 -154.2070845768 0.212E-03 0.2714869673 0.0091982642 2230.9635
78 -154.2070708093 0.205E-03 0.2714345305 0.0091948362 2239.1872
83 -154.2069950407 0.197E-03 0.2710358850 0.0091806016 2258.2122
84 -154.2069983188 0.195E-03 0.2710752051 0.0091805214 2278.2059
89 -154.2070055831 0.206E-03 0.2711690261 0.0091805492 2284.0775
90 -154.2070044478 0.204E-03 0.2711194743 0.0091816443 2303.0177
91 -154.2069976909 0.202E-03 0.2710380768 0.0091815660 2324.6863
92 -154.2070238043 0.201E-03 0.2711768321 0.0091864732 2343.1531
93 -154.2069878026 0.199E-03 0.2709470226 0.0091806212 2357.7943
96 -154.2069817744 0.193E-03 0.2708891302 0.0091801799 2360.4069
102 -154.2069851551 0.184E-03 0.2709238491 0.0091803236 2369.1659
104 -154.2070161637 0.182E-03 0.2710694593 0.0091869741 2409.7516
105 -154.2070028235 0.180E-03 0.2710153921 0.0091838926 2417.4220
107 -154.2070073044 0.180E-03 0.2710495827 0.0091844641 2438.6277
111 -154.2069911784 0.175E-03 0.2708767190 0.0091838506 2445.4920
118 -154.2069578810 0.173E-03 0.2706579115 0.0091786104 2465.1821
121 -154.2069186423 0.171E-03 0.2704322531 0.0091719422 2477.5323
122 -154.2069330359 0.170E-03 0.2705095580 0.0091746814 2497.7154
125 -154.2069534164 0.162E-03 0.2706048396 0.0091788115 2533.6697
126 -154.2069549686 0.161E-03 0.2706245014 0.0091787270 2552.9169
131 -154.2069040306 0.160E-03 0.2703305021 0.0091694438 2558.3179
134 -154.2069416271 0.160E-03 0.2705481661 0.0091760159 2579.6442
137 -154.2069344007 0.157E-03 0.2704999427 0.0091748504 2604.7654
138 -154.2069458847 0.156E-03 0.2705901021 0.0091761383 2622.9138
141 -154.2069251975 0.155E-03 0.2703756270 0.0091751425 2630.6284
143 -154.2069263890 0.153E-03 0.2703519655 0.0091765236 2657.5733
147 -154.2069330187 0.150E-03 0.2704440119 0.0091761546 2665.7942
149 -154.2069463655 0.148E-03 0.2705016104 0.0091792788 2716.5939
157 -154.2069219901 0.139E-03 0.2703507409 0.0091751616 2747.3714
158 -154.2069084259 0.139E-03 0.2702748588 0.0091727054 2753.8532
162 -154.2068800919 0.136E-03 0.2701226464 0.0091672950 2776.1249
170 -154.2069110960 0.134E-03 0.2703259242 0.0091721338 2814.0347
174 -154.2069024990 0.132E-03 0.2702149467 0.0091725137 2848.8476
179 -154.2069443715 0.130E-03 0.2704755167 0.0091793256 2857.5350
181 -154.2069480748 0.129E-03 0.2704675812 0.0091811388 2859.6510
182 -154.2069405816 0.129E-03 0.2704095431 0.0091802661 2879.6996
189 -154.2069769296 0.130E-03 0.2706119792 0.0091872869 2907.9598
193 -154.2069761924 0.128E-03 0.2706021066 0.0091875425 2926.7840
194 -154.2069575424 0.128E-03 0.2704944870 0.0091841553 2934.7813
197 -154.2069379988 0.127E-03 0.2703967255 0.0091802576 2942.8051
207 -154.2069803059 0.121E-03 0.2705250707 0.0091915185 2986.6722
213 -154.2069804249 0.119E-03 0.2705000148 0.0091922967 2989.8019
217 -154.2069862214 0.116E-03 0.2705612667 0.0091925155 3030.4312
227 -154.2070136082 0.115E-03 0.2707643905 0.0091963476 3046.5461
230 -154.2070177915 0.115E-03 0.2707817917 0.0091972719 3061.8881
235 -154.2070129567 0.115E-03 0.2707690287 0.0091960107 3079.8081
244 -154.2069748028 0.111E-03 0.2705891559 0.0091877147 3107.3860
247 -154.2069588243 0.110E-03 0.2704976963 0.0091848291 3126.3143
251 -154.2069531279 0.110E-03 0.2704703528 0.0091837242 3137.8888
258 -154.2069771733 0.108E-03 0.2705871455 0.0091888919 3146.7948
259 -154.2069836157 0.108E-03 0.2706121821 0.0091903502 3149.3456
266 -154.2069656338 0.111E-03 0.2705381507 0.0091865347 3171.7435
270 -154.2069608021 0.109E-03 0.2705289589 0.0091850727 3173.4158
271 -154.2069685771 0.109E-03 0.2705681688 0.0091866029 3204.9345
281 -154.2069600392 0.107E-03 0.2705135200 0.0091852287 3219.0552
288 -154.2069587063 0.106E-03 0.2705149067 0.0091847281 3227.3054
289 -154.2069662338 0.106E-03 0.2705505116 0.0091862872 3233.8506
296 -154.2069574052 0.104E-03 0.2705259095 0.0091840537 3242.4615
302 -154.2069649489 0.103E-03 0.2705957002 0.0091845497 3245.1983
303 -154.2069589268 0.103E-03 0.2705595847 0.0091835456 3249.6096
306 -154.2069570939 0.102E-03 0.2705454439 0.0091833634 3259.9148
307 -154.2069608677 0.102E-03 0.2705636990 0.0091841704 3271.9894
308 -154.2069595687 0.101E-03 0.2705607273 0.0091838254 3293.3818
313 -154.2069583497 0.101E-03 0.2705663603 0.0091833304 3311.2972
318 -154.2069524645 0.100E-03 0.2705292881 0.0091823475 3324.7668
322 -154.2069616507 0.986E-04 0.2705875718 0.0091839168 3341.6228
325 -154.2069738312 0.980E-04 0.2706594727 0.0091859757 3343.0531
329 -154.2069675710 0.970E-04 0.2706241551 0.0091848318 3348.6357
330 -154.2069730049 0.968E-04 0.2706569802 0.0091857322 3382.9090
350 -154.2070051328 0.921E-04 0.2708302731 0.0091918585 3401.5855
371 -154.2069721361 0.883E-04 0.2706808172 0.0091849038 3418.2231
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 12.312897 GB ] [ VIRT MEM : 19.323227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17794.561929 s ] [ CPU TIME: 1209613.316386 s ] <<<<< ..
* Number of generators 11193900
.. >>>>> [ RES MEM : 12.312897 GB ] [ VIRT MEM : 19.323227 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17794.585356 s ] [ CPU TIME: 1209613.339700 s ] <<<<< ..
* Number of selectors 11193900
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 11465728
* Number of fragmented tasks 7031
* Number of threads for PT2 72
* Memory (Gb) 12.14947305992246
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0540103761 0.133E-02 0.2621476772 0.0091034068 729.2541
4 -154.0554087508 0.181E-02 0.2683383507 0.0094153555 805.5899
5 -154.0552148192 0.134E-02 0.2676507635 0.0093675433 886.1749
6 -154.0554418822 0.111E-02 0.2693002265 0.0093962167 1047.0160
7 -154.0559807549 0.111E-02 0.2727179893 0.0094850336 1092.5229
8 -154.0558292339 0.984E-03 0.2717952358 0.0094595763 1198.6110
9 -154.0554395712 0.909E-03 0.2698155252 0.0093872216 1272.0024
12 -154.0554364305 0.759E-03 0.2695919077 0.0093975271 1356.3565
14 -154.0557271655 0.751E-03 0.2711288107 0.0094518176 1475.1949
18 -154.0557823424 0.636E-03 0.2719878321 0.0094446360 1568.3168
19 -154.0557594020 0.608E-03 0.2720560956 0.0094340733 1619.5380
20 -154.0557997070 0.578E-03 0.2720937975 0.0094473595 1699.2709
23 -154.0559605615 0.532E-03 0.2735185396 0.0094617709 1747.3930
24 -154.0559785264 0.510E-03 0.2737394337 0.0094615950 1758.7568
25 -154.0559482567 0.491E-03 0.2734314439 0.0094605452 1783.9998
27 -154.0558515191 0.464E-03 0.2727671591 0.0094464890 1863.7217
28 -154.0558136035 0.455E-03 0.2725142354 0.0094400774 1909.0530
29 -154.0557994137 0.437E-03 0.2724316395 0.0094370563 1963.2969
30 -154.0558370366 0.423E-03 0.2727889525 0.0094395895 2023.4909
32 -154.0559752029 0.402E-03 0.2735445662 0.0094651310 2059.2003
34 -154.0558264302 0.397E-03 0.2726423746 0.0094382589 2146.9018
36 -154.0559081787 0.368E-03 0.2729901577 0.0094568681 2154.5681
39 -154.0559539474 0.333E-03 0.2732248120 0.0094650304 2210.6189
42 -154.0558351493 0.320E-03 0.2724832247 0.0094464581 2253.6833
43 -154.0558770535 0.315E-03 0.2727156820 0.0094542175 2289.1347
45 -154.0558318032 0.295E-03 0.2725292807 0.0094438275 2292.6746
46 -154.0558194733 0.289E-03 0.2724305840 0.0094421194 2293.7169
47 -154.0558121815 0.283E-03 0.2724132195 0.0094400104 2384.5579
49 -154.0557541573 0.271E-03 0.2720740296 0.0094297618 2419.9629
56 -154.0556140390 0.263E-03 0.2712880734 0.0094043266 2428.8915
58 -154.0556665139 0.254E-03 0.2716845306 0.0094104702 2440.8684
61 -154.0556813582 0.246E-03 0.2717838030 0.0094130652 2472.3490
63 -154.0556706537 0.244E-03 0.2717723601 0.0094095775 2497.1179
69 -154.0556633263 0.231E-03 0.2716970423 0.0094091964 2520.7396
71 -154.0557163879 0.228E-03 0.2719725413 0.0094191614 2564.2347
74 -154.0557519041 0.225E-03 0.2722564901 0.0094225745 2579.9936
77 -154.0557573863 0.220E-03 0.2723856558 0.0094204430 2592.8785
78 -154.0558162954 0.225E-03 0.2727314464 0.0094307146 2612.4559
80 -154.0558116748 0.226E-03 0.2727260568 0.0094293668 2634.9550
84 -154.0558486694 0.226E-03 0.2730512197 0.0094326672 2647.1843
85 -154.0558949584 0.228E-03 0.2733020122 0.0094411665 2684.5078
87 -154.0559597603 0.228E-03 0.2736273293 0.0094542999 2704.6302
89 -154.0560267089 0.226E-03 0.2739499244 0.0094681903 2750.4910
93 -154.0560082939 0.220E-03 0.2738594814 0.0094645729 2754.5996
94 -154.0560164857 0.218E-03 0.2739187923 0.0094657453 2769.8824
98 -154.0560545472 0.210E-03 0.2741586379 0.0094722790 2771.9904
100 -154.0560179663 0.208E-03 0.2739445554 0.0094656608 2777.7476
101 -154.0560670842 0.211E-03 0.2741927916 0.0094754189 2786.6027
103 -154.0560703758 0.207E-03 0.2742105961 0.0094763282 2788.5141
104 -154.0560419597 0.207E-03 0.2740815491 0.0094702821 2807.5203
105 -154.0560232232 0.206E-03 0.2739937387 0.0094662649 2822.9770
109 -154.0560427955 0.201E-03 0.2741419541 0.0094688211 2845.3165
110 -154.0560437346 0.200E-03 0.2741466840 0.0094689122 2879.1035
111 -154.0560563767 0.198E-03 0.2741831108 0.0094721763 2880.9170
114 -154.0560940421 0.196E-03 0.2743981543 0.0094788313 2890.8209
115 -154.0561024688 0.194E-03 0.2744465911 0.0094803441 2912.1843
118 -154.0560768674 0.190E-03 0.2742145078 0.0094783323 2923.6793
122 -154.0560796311 0.184E-03 0.2742209887 0.0094792558 2931.7796
124 -154.0560808047 0.182E-03 0.2742471924 0.0094786537 2985.5576
126 -154.0560657619 0.177E-03 0.2741588759 0.0094758061 2994.5183
127 -154.0560853928 0.176E-03 0.2742678549 0.0094793338 2999.1409
129 -154.0560684872 0.175E-03 0.2741754956 0.0094760679 3007.8341
131 -154.0560456645 0.173E-03 0.2740571486 0.0094717110 3086.8689
142 -154.0561547066 0.166E-03 0.2745733474 0.0094951720 3092.6041
143 -154.0561529078 0.165E-03 0.2745350294 0.0094957520 3154.4158
151 -154.0561302088 0.159E-03 0.2743766795 0.0094924786 3160.2574
152 -154.0561180809 0.159E-03 0.2743131294 0.0094901557 3177.7118
154 -154.0561524438 0.160E-03 0.2745030074 0.0094964278 3206.9233
155 -154.0561489632 0.159E-03 0.2744692002 0.0094960936 3234.1969
159 -154.0561882625 0.157E-03 0.2746978545 0.0095029701 3254.5750
163 -154.0562255872 0.156E-03 0.2748676694 0.0095112317 3262.0389
165 -154.0562434144 0.157E-03 0.2749905402 0.0095134966 3296.2540
169 -154.0562360146 0.155E-03 0.2749692930 0.0095115879 3299.5872
171 -154.0562342468 0.154E-03 0.2749563199 0.0095112634 3345.1291
176 -154.0562007050 0.150E-03 0.2747386918 0.0095061174 3370.9967
181 -154.0561617922 0.146E-03 0.2745625102 0.0094976220 3377.0279
182 -154.0561559935 0.146E-03 0.2745266695 0.0094965714 3389.6013
185 -154.0561663981 0.143E-03 0.2745319616 0.0095000252 3391.9935
187 -154.0561615340 0.142E-03 0.2745246346 0.0094985676 3412.6020
190 -154.0561661509 0.140E-03 0.2745284508 0.0095000620 3419.9211
191 -154.0561588530 0.139E-03 0.2744879846 0.0094988357 3458.2603
193 -154.0561552986 0.138E-03 0.2744791133 0.0094977945 3460.9258
194 -154.0561506528 0.137E-03 0.2744601461 0.0094968025 3464.9589
198 -154.0561885268 0.138E-03 0.2746559408 0.0095041777 3472.7984
201 -154.0561721943 0.136E-03 0.2745392980 0.0095019443 3502.9235
210 -154.0561975770 0.134E-03 0.2746787567 0.0095066723 3515.5603
214 -154.0561944112 0.134E-03 0.2746621708 0.0095059856 3524.0493
215 -154.0561822984 0.134E-03 0.2745924116 0.0095038304 3541.6665
216 -154.0561801093 0.134E-03 0.2745855324 0.0095032816 3545.9732
217 -154.0561813275 0.133E-03 0.2745791472 0.0095038743 3560.3115
218 -154.0561750584 0.133E-03 0.2745579753 0.0095023101 3579.6017
224 -154.0562037613 0.136E-03 0.2746997236 0.0095080306 3605.2766
229 -154.0562208032 0.134E-03 0.2747784180 0.0095117092 3626.7457
231 -154.0562229027 0.133E-03 0.2747836295 0.0095123864 3637.4979
232 -154.0562334113 0.133E-03 0.2748447987 0.0095142735 3643.3505
235 -154.0562253419 0.132E-03 0.2748111907 0.0095124212 3663.1670
237 -154.0562288114 0.132E-03 0.2748434886 0.0095126570 3673.2511
247 -154.0562468092 0.135E-03 0.2749549639 0.0095155584 3694.2166
250 -154.0562367666 0.134E-03 0.2748554722 0.0095149925 3709.6248
251 -154.0562607801 0.134E-03 0.2749905608 0.0095194501 3715.9128
252 -154.0562792514 0.134E-03 0.2750760376 0.0095233819 3720.4333
254 -154.0562757291 0.133E-03 0.2750415575 0.0095232849 3759.3335
264 -154.0562880443 0.132E-03 0.2751047987 0.0095256107 3766.6633
266 -154.0563144486 0.132E-03 0.2752701441 0.0095299852 3774.5632
269 -154.0563218127 0.131E-03 0.2753133546 0.0095314121 3778.1213
271 -154.0563289870 0.130E-03 0.2753569288 0.0095325375 3848.9290
279 -154.0563251787 0.127E-03 0.2753652225 0.0095310307 3851.1647
284 -154.0563563749 0.127E-03 0.2755305273 0.0095370345 3862.1209
293 -154.0563182151 0.124E-03 0.2753184002 0.0095299443 3876.6336
297 -154.0563089372 0.123E-03 0.2752476941 0.0095287973 3913.6660
302 -154.0563122813 0.122E-03 0.2752818125 0.0095290174 3919.7069
305 -154.0563105364 0.121E-03 0.2752848592 0.0095283660 3922.7202
307 -154.0563175477 0.120E-03 0.2753170385 0.0095298761 3959.3953
314 -154.0563303389 0.119E-03 0.2753906752 0.0095320769 3971.5005
319 -154.0563297324 0.117E-03 0.2753891821 0.0095318843 3972.6532
324 -154.0563357699 0.115E-03 0.2754370013 0.0095324964 3980.7655
325 -154.0563388900 0.115E-03 0.2754480869 0.0095332790 3996.4429
331 -154.0563327340 0.113E-03 0.2754256224 0.0095318215 4007.5967
335 -154.0563220797 0.113E-03 0.2753553282 0.0095301488 4025.8162
338 -154.0563117267 0.113E-03 0.2753072236 0.0095279143 4042.9109
346 -154.0563318795 0.112E-03 0.2754325414 0.0095312231 4048.6781
347 -154.0563258508 0.112E-03 0.2753987422 0.0095300779 4061.6519
359 -154.0562952948 0.108E-03 0.2752550417 0.0095235054 4064.0149
360 -154.0562982385 0.108E-03 0.2752746265 0.0095239560 4093.1474
362 -154.0562856687 0.108E-03 0.2752156449 0.0095213193 4109.4123
363 -154.0562890389 0.108E-03 0.2752280739 0.0095221233 4110.9064
369 -154.0562906944 0.107E-03 0.2752458873 0.0095223014 4112.6454
372 -154.0562901357 0.106E-03 0.2752290205 0.0095225412 4126.4398
373 -154.0562899522 0.106E-03 0.2752255453 0.0095225979 4147.1770
380 -154.0563108629 0.102E-03 0.2753017712 0.0095277186 4164.9919
384 -154.0563183170 0.101E-03 0.2753398166 0.0095292474 4173.0702
386 -154.0563214149 0.100E-03 0.2753518534 0.0095299956 4175.3916
389 -154.0563392721 0.100E-03 0.2754648985 0.0095328537 4183.2848
395 -154.0563462742 0.100E-03 0.2754944263 0.0095343892 4208.1960
396 -154.0563511991 0.998E-04 0.2755264944 0.0095351929 4241.4102
420 -154.0563147077 0.938E-04 0.2753517457 0.0095277456 4242.9952
421 -154.0563224357 0.939E-04 0.2753907465 0.0095293547 4260.4333
428 -154.0563016642 0.932E-04 0.2752697869 0.0095257145 4277.5645
430 -154.0563069777 0.930E-04 0.2752873008 0.0095270716 4279.2058
========== ================= =========== =============== =============== =================
n_d = 16203209
Using pt2-matching weight in selection
# PT2 weight 0.8734770 1.144850
# Total weight 0.8734770 1.228410
.. >>>>> [ RES MEM : 11.894524 GB ] [ VIRT MEM : 17.814014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22128.512828 s ] [ CPU TIME: 1507877.615112 s ] <<<<< ..
* Number of generators 11326244
.. >>>>> [ RES MEM : 11.894524 GB ] [ VIRT MEM : 17.814014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22128.537380 s ] [ CPU TIME: 1507877.639557 s ] <<<<< ..
* Number of selectors 11326244
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8430481 1.186172
# Total weight 0.8430481 1.272748
* Correlation ratio 0.9138632120636515
Summary at N_det = 11457399
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15826663 -154.00635571
# Excit. (au) 0.00000000 0.15191093
# Excit. (eV) 0.00000000 4.13370846
# PT2 -0.04870598 0.00008698 -0.04998497 0.00009119
# rPT2 -0.04826275 0.00008619 -0.04951296 0.00009033
#
# E+PT2 -154.20697262 0.00008698 -154.05634068 0.00009119
# E+rPT2 -154.20652938 0.00008619 -154.05586867 0.00009033
# Excit. (au) 0.00000000 0.00012301 0.15063194 0.00012602
# Excit. (eV) 0.00000000 0.00334731 4.09890535 0.00342920
# ============ ============================= =============================
N_det = 11457399
N_states = 2
N_sop = 425804
* State 1
< S^2 > = 4.353370518665513E-012
E = -154.158266631397
Variance = 0.270732599419351
PT norm = 9.583174829171269E-002
PT2 = -4.870598416920254E-002
rPT2 = -4.826275237286388E-002
E+PT2 = -154.206972615566 +/- 8.698204653601411E-005
E+rPT2 = -154.206529383769 +/- 8.619049680361493E-005
* State 2
< S^2 > = 6.049378093083162E-011
E = -154.006355705288
Variance = 0.275479637740157
PT norm = 9.763750611695754E-002
PT2 = -4.998497461558110E-002
rPT2 = -4.951296344525016E-002
E+PT2 = -154.056340679904 +/- 9.118849123707389E-005
E+rPT2 = -154.055868668733 +/- 9.032739274096489E-005
-----
Variational Energy difference (au | eV)
Delta E = 0.151910926108599 4.13370846448951
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.150631935662220 4.09890534815266
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.150660715036224 4.09968847511377
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.137739721539
Vee = 148.898644976009
Vecp = 0.000000000000000E+000
T = 154.242256477517
State 2
---------
Vnn = 98.8385716366158
Ven = -555.540764649784
Vee = 148.411395296743
Vecp = 0.000000000000000E+000
T = 154.284442011137
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0529 -154.21459876
-0.0570 -154.21624577
-0.0639 -154.21228337
-0.0708 -154.21273282
-0.0813 -154.21204939
-0.0972 -154.21238971
-0.1248 -154.21186850
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0544 -154.06673153 0.14786723 4.02367381
-0.0589 -154.06290906 0.15333671 4.17250599
-0.0644 -154.06358116 0.14870221 4.04639482
-0.0708 -154.06317696 0.14955586 4.06962395
-0.0804 -154.06254120 0.14950819 4.06832667
-0.0962 -154.06309402 0.14929569 4.06254415
-0.1312 -154.06310014 0.14876835 4.04819469
=========== =================== =================== ===================
* Number of unique beta determinants 1573218
* Number of unique alpha determinants 1573218
.. >>>>> [ RES MEM : 16.605343 GB ] [ VIRT MEM : 25.457031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24891.715448 s ] [ CPU TIME: 1699492.566690 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 27458636
* Number of threads for diagonalization 72
* Memory(Gb) 41.06338967010379
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1574341647 0.000364 0.201E-02 -154.0050544995 0.000681 0.230E-02
2 -154.1661042872 0.000019 0.349E-03 -154.0144430823 0.000041 0.432E-03
3 -154.1664226285 0.000004 0.332E-04 -154.0148302004 0.000009 0.498E-04
4 -154.1664773796 0.000001 0.275E-05 -154.0149002084 0.000002 0.598E-05
5 -154.1664846716 0.000000 0.606E-06 -154.0149122788 0.000000 0.177E-05
6 -154.1664861442 0.000000 0.109E-06 -154.0149161019 0.000000 0.451E-06
7 -154.1664864722 0.000000 0.262E-07 -154.0149172710 0.000000 0.139E-06
8 -154.1664865494 0.000000 0.650E-08 -154.0149176152 0.000000 0.364E-07
9 -154.1664865679 0.000000 0.159E-08 -154.0149177123 0.000000 0.102E-07
10 -154.1664865723 0.000000 0.411E-09 -154.0149177397 0.000000 0.342E-08
11 -154.1664865734 0.000000 0.117E-09 -154.0149177480 0.000000 0.102E-08
12 -154.1664865737 0.000000 0.328E-10 -154.0149177506 0.000000 0.299E-09
13 -154.1664865738 0.000000 0.756E-11 -154.0149177513 0.000000 0.751E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 46.633862 GB ] [ VIRT MEM : 56.711906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60646.192406 s ] [ CPU TIME: 4168461.320387 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.151196 GB ] [ VIRT MEM : 25.000462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60649.250382 s ] [ CPU TIME: 4168469.056675 s ] <<<<< ..
* Energy of state 1 -154.1664865738115
* S^2 of state 1 0.9946456519161663E-11
* Energy of state 2 -154.0149177512927
* S^2 of state 2 0.5309497710381939E-10
* Saved determinants 27458636
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8430481 1.186172
# Total weight 0.8430481 1.272267
.. >>>>> [ RES MEM : 15.950401 GB ] [ VIRT MEM : 21.884716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61092.220370 s ] [ CPU TIME: 4173107.161321 s ] <<<<< ..
* Number of generators 27183822
.. >>>>> [ RES MEM : 15.950401 GB ] [ VIRT MEM : 21.884716 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61092.279721 s ] [ CPU TIME: 4173111.424091 s ] <<<<< ..
* Number of selectors 27183822
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1664865738115
* PT2 Energy denominator -154.0149177512927
.. >>>>> [ RES MEM : 25.122986 GB ] [ VIRT MEM : 31.076450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61117.405835 s ] [ CPU TIME: 4174006.420284 s ] <<<<< ..
* Number of generators 26778847
.. >>>>> [ RES MEM : 25.122986 GB ] [ VIRT MEM : 31.076450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61117.461514 s ] [ CPU TIME: 4174006.475772 s ] <<<<< ..
* Number of selectors 26778847
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 27008809
* Number of fragmented tasks 5719
* Number of threads for PT2 72
* Memory (Gb) 16.29191721860320
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2075082515 0.153E-02 0.2350011698 0.0075066223 1217.4944
4 -154.2080718473 0.121E-02 0.2380151659 0.0076068992 1454.8364
5 -154.2074903656 0.114E-02 0.2333200925 0.0075488683 1616.1673
6 -154.2070642020 0.110E-02 0.2307375058 0.0074761557 1836.0094
7 -154.2073232462 0.946E-03 0.2322356780 0.0075190031 1995.8574
8 -154.2072817300 0.818E-03 0.2322165921 0.0075089187 2190.7807
9 -154.2072799953 0.701E-03 0.2327774851 0.0074921088 2309.5883
10 -154.2073189655 0.562E-03 0.2335471782 0.0074838008 2386.7063
11 -154.2076669183 0.622E-03 0.2353288212 0.0075505505 2404.7473
12 -154.2077499194 0.581E-03 0.2360299562 0.0075605577 2439.5843
13 -154.2077555918 0.534E-03 0.2360115176 0.0075632578 2445.7511
14 -154.2079478640 0.531E-03 0.2369904296 0.0076004574 2620.1075
15 -154.2076294456 0.565E-03 0.2351590898 0.0075424617 2680.3554
18 -154.2073604100 0.500E-03 0.2336821599 0.0074936459 2702.3143
19 -154.2073683236 0.473E-03 0.2337534402 0.0074932383 2859.1441
20 -154.2075468908 0.478E-03 0.2347661842 0.0075252038 3014.4974
22 -154.2074651358 0.450E-03 0.2340837887 0.0075178108 3068.4511
23 -154.2074055169 0.434E-03 0.2338185191 0.0075049363 3077.2004
24 -154.2075249953 0.426E-03 0.2346774837 0.0075217309 3086.8510
26 -154.2072363049 0.480E-03 0.2328576852 0.0074756538 3100.5584
27 -154.2072909219 0.455E-03 0.2332376058 0.0074831813 3273.8924
28 -154.2073764496 0.433E-03 0.2336973315 0.0074987968 3347.3103
29 -154.2073462841 0.439E-03 0.2334704629 0.0074945708 3387.0566
30 -154.2073402491 0.420E-03 0.2333144240 0.0074965619 3528.6655
32 -154.2073796390 0.406E-03 0.2336441476 0.0075008249 3575.9312
33 -154.2074611343 0.402E-03 0.2341907245 0.0075124673 3688.1470
37 -154.2075929415 0.369E-03 0.2348685653 0.0075384709 3726.7443
39 -154.2075698626 0.346E-03 0.2347627078 0.0075331644 3764.5768
40 -154.2076205402 0.341E-03 0.2350674627 0.0075418775 3892.9432
41 -154.2075666401 0.333E-03 0.2347585865 0.0075323556 3911.8897
43 -154.2076819655 0.329E-03 0.2353110339 0.0075572276 3920.7644
45 -154.2077052732 0.301E-03 0.2354140861 0.0075624732 3943.9423
46 -154.2077306972 0.295E-03 0.2355366307 0.0075679288 3982.1053
48 -154.2077753856 0.294E-03 0.2358459637 0.0075739265 3993.5963
49 -154.2077454158 0.284E-03 0.2356461199 0.0075691004 4009.2679
50 -154.2077144068 0.280E-03 0.2355558657 0.0075612288 4059.8453
51 -154.2077011346 0.275E-03 0.2354458473 0.0075592960 4075.8113
52 -154.2076725936 0.275E-03 0.2353103219 0.0075535142 4106.9927
53 -154.2076559555 0.270E-03 0.2352282098 0.0075504146 4112.2726
54 -154.2076921397 0.270E-03 0.2353903217 0.0075585512 4143.7935
55 -154.2076604390 0.267E-03 0.2351852096 0.0075536674 4147.8182
56 -154.2076794874 0.263E-03 0.2353198667 0.0075563690 4158.2037
58 -154.2077110260 0.258E-03 0.2355730446 0.0075603183 4210.1911
60 -154.2077482634 0.262E-03 0.2357950414 0.0075666736 4262.4146
63 -154.2078128142 0.254E-03 0.2362076033 0.0075768736 4281.4081
67 -154.2078259988 0.236E-03 0.2361882344 0.0075819238 4285.9867
68 -154.2078400612 0.233E-03 0.2362434063 0.0075854038 4310.6689
69 -154.2078359978 0.230E-03 0.2362187493 0.0075846305 4324.1292
70 -154.2078555511 0.227E-03 0.2363075685 0.0075886437 4345.3563
72 -154.2078701632 0.222E-03 0.2364477584 0.0075898403 4358.8979
73 -154.2078530416 0.220E-03 0.2363531565 0.0075865181 4360.9614
74 -154.2078639540 0.218E-03 0.2364499481 0.0075877095 4406.3735
75 -154.2078478394 0.215E-03 0.2364096384 0.0075833445 4433.0830
76 -154.2078683789 0.214E-03 0.2365125981 0.0075873169 4481.0857
77 -154.2078607580 0.211E-03 0.2364443160 0.0075864734 4522.5523
78 -154.2078207214 0.212E-03 0.2362211902 0.0075793900 4527.4954
82 -154.2077434983 0.212E-03 0.2357526700 0.0075663655 4581.8993
84 -154.2077393544 0.207E-03 0.2357877587 0.0075638820 4583.7971
85 -154.2077535516 0.205E-03 0.2358409938 0.0075672045 4622.5657
87 -154.2077030959 0.202E-03 0.2356266957 0.0075560699 4639.0866
91 -154.2077097257 0.194E-03 0.2356270358 0.0075583275 4702.5143
93 -154.2076960123 0.194E-03 0.2355204276 0.0075563241 4717.2124
95 -154.2077176878 0.191E-03 0.2356826863 0.0075592847 4723.2473
96 -154.2076927457 0.191E-03 0.2355199980 0.0075553416 4737.1619
97 -154.2076733634 0.190E-03 0.2354094727 0.0075519297 4772.5985
98 -154.2076770868 0.186E-03 0.2353932319 0.0075540610 4775.3254
100 -154.2076556843 0.184E-03 0.2353219201 0.0075487411 4801.7363
103 -154.2076412309 0.181E-03 0.2352113000 0.0075467381 4828.5864
104 -154.2076166278 0.180E-03 0.2350778417 0.0075422684 4894.0786
105 -154.2076217761 0.179E-03 0.2351229836 0.0075427698 4911.5036
109 -154.2076707036 0.179E-03 0.2354255941 0.0075508059 4918.4783
111 -154.2076702047 0.177E-03 0.2354210475 0.0075506931 4953.4334
113 -154.2077269911 0.179E-03 0.2357584583 0.0075604065 4977.4499
114 -154.2077200946 0.177E-03 0.2357000211 0.0075596660 5051.6123
120 -154.2076105381 0.173E-03 0.2350100871 0.0075415972 5055.6932
123 -154.2075883629 0.172E-03 0.2348984336 0.0075371791 5077.9383
124 -154.2075794365 0.170E-03 0.2348213699 0.0075362947 5156.9156
128 -154.2076115927 0.166E-03 0.2349811384 0.0075426156 5183.9574
131 -154.2076018428 0.164E-03 0.2349419906 0.0075404952 5185.1743
132 -154.2075944929 0.163E-03 0.2349139120 0.0075388063 5212.7995
134 -154.2076010613 0.162E-03 0.2349151690 0.0075407686 5224.1070
135 -154.2076241380 0.162E-03 0.2350116027 0.0075461307 5229.3127
136 -154.2076234851 0.161E-03 0.2350185943 0.0075457715 5259.7275
137 -154.2076380427 0.160E-03 0.2350858627 0.0075489099 5262.1491
138 -154.2076174981 0.160E-03 0.2349510517 0.0075457406 5283.2527
139 -154.2075904605 0.159E-03 0.2347447913 0.0075421687 5296.7911
140 -154.2076029640 0.158E-03 0.2348066721 0.0075447045 5305.0226
141 -154.2076107992 0.157E-03 0.2348679222 0.0075456478 5313.3893
142 -154.2076207862 0.157E-03 0.2349351243 0.0075471112 5333.5594
143 -154.2076215552 0.155E-03 0.2349440639 0.0075472037 5372.4748
145 -154.2075975798 0.155E-03 0.2347926704 0.0075431877 5385.9714
148 -154.2076362141 0.153E-03 0.2350695303 0.0075485953 5387.3817
149 -154.2076460367 0.153E-03 0.2351322192 0.0075502100 5422.6163
151 -154.2076357877 0.151E-03 0.2350901660 0.0075479604 5440.4112
152 -154.2076205640 0.150E-03 0.2350112487 0.0075448956 5451.3995
154 -154.2076297194 0.150E-03 0.2350684768 0.0075463589 5521.4146
157 -154.2076130775 0.148E-03 0.2349579752 0.0075438962 5537.4133
159 -154.2076214261 0.148E-03 0.2349640744 0.0075466439 5569.9004
162 -154.2076033003 0.146E-03 0.2348902038 0.0075425576 5596.4095
165 -154.2076401607 0.145E-03 0.2350884710 0.0075493784 5626.8993
170 -154.2076475367 0.139E-03 0.2351552879 0.0075503189 5684.5856
172 -154.2076380368 0.140E-03 0.2350832028 0.0075492018 5698.4985
173 -154.2076530141 0.140E-03 0.2351602681 0.0075520696 5753.8251
175 -154.2076318485 0.139E-03 0.2350099629 0.0075490944 5766.3766
181 -154.2076017377 0.137E-03 0.2348397114 0.0075436826 5779.6742
182 -154.2076042949 0.136E-03 0.2348502762 0.0075442041 5826.1214
186 -154.2076047878 0.134E-03 0.2348852440 0.0075434973 5846.0394
189 -154.2076192087 0.131E-03 0.2349499622 0.0075465577 5861.0814
191 -154.2076328675 0.130E-03 0.2350311278 0.0075489523 5892.5588
193 -154.2076228169 0.129E-03 0.2349822231 0.0075468922 5914.0836
196 -154.2076078089 0.131E-03 0.2348901550 0.0075443441 5924.9859
197 -154.2076309600 0.132E-03 0.2350013035 0.0075491322 5940.6323
201 -154.2075892021 0.133E-03 0.2347527073 0.0075421426 5961.9499
203 -154.2075730990 0.133E-03 0.2346570156 0.0075392092 6002.6039
207 -154.2075638942 0.130E-03 0.2346630301 0.0075359304 6053.8637
213 -154.2075885090 0.129E-03 0.2347848259 0.0075408772 6085.8725
216 -154.2076079969 0.130E-03 0.2348995404 0.0075441967 6100.1496
218 -154.2076024184 0.129E-03 0.2348899321 0.0075425910 6118.8486
224 -154.2076072726 0.127E-03 0.2348907339 0.0075443814 6159.4980
226 -154.2075999974 0.126E-03 0.2348356011 0.0075433329 6181.7517
230 -154.2075980637 0.123E-03 0.2348120958 0.0075435103 6195.0684
231 -154.2075945141 0.122E-03 0.2347928659 0.0075428798 6225.8315
239 -154.2075778561 0.119E-03 0.2346790178 0.0075404037 6228.1164
241 -154.2076042928 0.118E-03 0.2348403882 0.0075449468 6253.4927
244 -154.2076141272 0.116E-03 0.2348996105 0.0075465733 6271.4789
245 -154.2076218336 0.116E-03 0.2349388877 0.0075481324 6316.4840
253 -154.2076223393 0.114E-03 0.2349947224 0.0075467350 6330.9450
255 -154.2076260342 0.113E-03 0.2350082018 0.0075475728 6348.2378
258 -154.2076102093 0.112E-03 0.2349241675 0.0075446118 6367.5741
263 -154.2076133455 0.112E-03 0.2349650812 0.0075446342 6397.5315
264 -154.2076067512 0.112E-03 0.2349282594 0.0075434293 6421.6679
267 -154.2075947534 0.111E-03 0.2348674168 0.0075410670 6459.9976
272 -154.2075851071 0.108E-03 0.2348000388 0.0075396780 6467.6981
275 -154.2075690737 0.107E-03 0.2347022394 0.0075369635 6523.1886
277 -154.2075675712 0.107E-03 0.2346979377 0.0075366187 6528.1425
284 -154.2075638681 0.105E-03 0.2346946587 0.0075355176 6545.8884
289 -154.2075259464 0.105E-03 0.2344580043 0.0075291487 6586.9592
293 -154.2075033692 0.104E-03 0.2343297780 0.0075250655 6615.0134
297 -154.2075044465 0.103E-03 0.2343208699 0.0075257456 6623.8933
299 -154.2074934909 0.103E-03 0.2342558917 0.0075238725 6640.5361
305 -154.2074958304 0.102E-03 0.2342779491 0.0075239791 6670.4319
306 -154.2074932988 0.102E-03 0.2342521551 0.0075238574 6700.4319
311 -154.2075389805 0.101E-03 0.2344775798 0.0075331106 6736.7189
317 -154.2075611818 0.998E-04 0.2346198753 0.0075365907 6764.0704
322 -154.2075561073 0.988E-04 0.2345988639 0.0075354126 6771.3538
328 -154.2075842595 0.985E-04 0.2347661980 0.0075403289 6778.0764
329 -154.2075862807 0.982E-04 0.2347787996 0.0075406961 6811.7023
332 -154.2075903506 0.972E-04 0.2347833331 0.0075419732 6824.3192
333 -154.2075817944 0.973E-04 0.2347340387 0.0075404297 6832.1883
335 -154.2075851812 0.968E-04 0.2347524344 0.0075410573 6872.6653
346 -154.2076162593 0.950E-04 0.2349273028 0.0075468463 6918.6040
357 -154.2076168539 0.940E-04 0.2349225947 0.0075470760 6922.5220
359 -154.2076055384 0.938E-04 0.2348536594 0.0075451426 6952.7333
360 -154.2076111549 0.937E-04 0.2348890503 0.0075460248 6965.8179
364 -154.2076111787 0.937E-04 0.2348870790 0.0075460379 6982.6400
371 -154.2076442673 0.927E-04 0.2350908424 0.0075515327 7005.8966
372 -154.2076471967 0.925E-04 0.2351123240 0.0075519247 7018.5440
373 -154.2076598871 0.931E-04 0.2351907456 0.0075540799 7037.6444
379 -154.2076752729 0.931E-04 0.2352759288 0.0075570230 7074.4344
394 -154.2076590812 0.905E-04 0.2351844025 0.0075539438 7117.4470
398 -154.2076520965 0.900E-04 0.2351494403 0.0075525569 7123.1032
404 -154.2076593623 0.888E-04 0.2351793522 0.0075541549 7143.1467
406 -154.2076669412 0.888E-04 0.2352203004 0.0075555565 7164.0124
416 -154.2076563251 0.880E-04 0.2351592604 0.0075537097 7172.9943
420 -154.2076395294 0.878E-04 0.2350704881 0.0075505412 7192.7480
423 -154.2076499695 0.875E-04 0.2351310879 0.0075523432 7236.6223
432 -154.2076749886 0.873E-04 0.2352823286 0.0075566642 7254.1658
437 -154.2076653095 0.868E-04 0.2352384273 0.0075546219 7289.5647
450 -154.2076643823 0.851E-04 0.2352008302 0.0075553562 7298.2850
454 -154.2076642288 0.847E-04 0.2352084081 0.0075551092 7345.9149
459 -154.2076872650 0.848E-04 0.2353520031 0.0075589761 7347.9506
463 -154.2076884284 0.843E-04 0.2353653360 0.0075590360 7351.8926
473 -154.2076661095 0.832E-04 0.2352525636 0.0075546970 7363.3899
474 -154.2076680176 0.823E-04 0.2352794981 0.0075545446 7395.3488
475 -154.2076713117 0.822E-04 0.2352987674 0.0075551032 7467.8661
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 28.143829 GB ] [ VIRT MEM : 41.239231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68695.538788 s ] [ CPU TIME: 4703391.650359 s ] <<<<< ..
* Number of generators 26875975
.. >>>>> [ RES MEM : 28.143829 GB ] [ VIRT MEM : 41.239231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68695.594518 s ] [ CPU TIME: 4703391.705897 s ] <<<<< ..
* Number of selectors 26875975
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 27153236
* Number of fragmented tasks 7272
* Number of threads for PT2 72
* Memory (Gb) 16.29671870265156
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0570939369 0.249E-02 0.2365248621 0.0078902399 1348.1138
4 -154.0568842150 0.165E-02 0.2359476052 0.0078352906 1570.4260
5 -154.0576705434 0.150E-02 0.2398461113 0.0080031330 1910.6268
6 -154.0574975319 0.128E-02 0.2397648136 0.0079455577 2059.9530
7 -154.0576584306 0.105E-02 0.2403201194 0.0079851976 2269.6259
8 -154.0578104775 0.920E-03 0.2413949962 0.0080087958 2480.1760
9 -154.0575203817 0.864E-03 0.2395405757 0.0079651464 2593.7288
10 -154.0574858896 0.694E-03 0.2389092792 0.0079728571 2632.1049
11 -154.0573930183 0.633E-03 0.2383760660 0.0079586482 2737.2268
12 -154.0574967032 0.585E-03 0.2392921178 0.0079650502 2793.9827
14 -154.0571307082 0.567E-03 0.2376325275 0.0078844824 2967.5809
15 -154.0569081157 0.574E-03 0.2363808917 0.0078428205 3091.5858
18 -154.0566630262 0.517E-03 0.2350955548 0.0077934949 3104.8788
19 -154.0567807236 0.511E-03 0.2357316449 0.0078160749 3327.9577
20 -154.0566942759 0.492E-03 0.2351807457 0.0078003478 3419.4499
21 -154.0567020040 0.463E-03 0.2353358165 0.0077978545 3448.0448
22 -154.0567062963 0.442E-03 0.2354083089 0.0077989563 3452.2810
23 -154.0567684962 0.426E-03 0.2357622574 0.0078103968 3527.4868
24 -154.0567334274 0.407E-03 0.2355777390 0.0078020975 3596.9998
25 -154.0568651978 0.412E-03 0.2363422729 0.0078253226 3644.9771
27 -154.0568208972 0.399E-03 0.2359671265 0.0078221038 3891.1048
28 -154.0567859130 0.386E-03 0.2358626482 0.0078132725 3899.7347
29 -154.0567330925 0.360E-03 0.2357225868 0.0077995416 4038.2123
30 -154.0568732209 0.376E-03 0.2365201878 0.0078251297 4152.9781
31 -154.0568985201 0.364E-03 0.2366028076 0.0078325123 4159.3748
32 -154.0568032022 0.347E-03 0.2360608229 0.0078151863 4234.8638
33 -154.0568320237 0.339E-03 0.2363790782 0.0078156159 4279.1713
34 -154.0569176713 0.340E-03 0.2369825306 0.0078270831 4391.3769
36 -154.0569347627 0.324E-03 0.2370672074 0.0078305718 4420.8255
37 -154.0569558420 0.316E-03 0.2372679961 0.0078321464 4476.1729
38 -154.0569264783 0.309E-03 0.2371025790 0.0078266131 4508.1739
39 -154.0568279687 0.310E-03 0.2365455580 0.0078087339 4567.4033
41 -154.0568674351 0.297E-03 0.2368447800 0.0078130142 4590.6869
42 -154.0568971742 0.298E-03 0.2369990154 0.0078188537 4767.6269
45 -154.0570008490 0.308E-03 0.2375850071 0.0078379334 4812.5417
46 -154.0569801481 0.296E-03 0.2373914602 0.0078372459 4930.2832
49 -154.0572835411 0.338E-03 0.2392936707 0.0078868823 4953.6688
51 -154.0572966750 0.325E-03 0.2394920777 0.0078850985 4957.6615
52 -154.0574161391 0.341E-03 0.2401916799 0.0079066414 4984.0487
53 -154.0573843065 0.339E-03 0.2400456390 0.0078999461 4986.7962
54 -154.0574522264 0.339E-03 0.2404254193 0.0079121425 5010.5838
55 -154.0574277358 0.335E-03 0.2402607735 0.0079078719 5079.7607
58 -154.0573184431 0.322E-03 0.2395771915 0.0078897437 5119.7969
61 -154.0573407354 0.311E-03 0.2395672645 0.0078974156 5159.2799
63 -154.0573876274 0.302E-03 0.2398844159 0.0079047421 5185.8439
65 -154.0574140516 0.294E-03 0.2400387924 0.0079097298 5214.9355
68 -154.0574827358 0.283E-03 0.2405303345 0.0079182856 5238.0609
69 -154.0574454494 0.282E-03 0.2402325220 0.0079146370 5289.3107
70 -154.0574201934 0.280E-03 0.2401186964 0.0079090949 5312.9007
74 -154.0573806249 0.268E-03 0.2398170730 0.0079042051 5384.5092
76 -154.0574209540 0.265E-03 0.2400540480 0.0079110573 5393.6204
77 -154.0574079806 0.262E-03 0.2399145367 0.0079104455 5432.7041
78 -154.0573633050 0.259E-03 0.2397260469 0.0079000089 5456.6914
80 -154.0573719430 0.253E-03 0.2398727433 0.0078989404 5475.9992
82 -154.0573925763 0.253E-03 0.2399737687 0.0079029549 5509.2221
83 -154.0574098320 0.251E-03 0.2400416231 0.0079068715 5518.6877
84 -154.0574071672 0.248E-03 0.2400296739 0.0079059585 5575.4668
85 -154.0574001869 0.245E-03 0.2400019776 0.0079044364 5585.1177
86 -154.0573793644 0.243E-03 0.2398531419 0.0079015584 5601.5461
87 -154.0573570838 0.241E-03 0.2397254782 0.0078975998 5619.6244
89 -154.0572999931 0.240E-03 0.2393674076 0.0078877641 5648.7769
91 -154.0572799973 0.242E-03 0.2392331844 0.0078850915 5700.3733
92 -154.0572781004 0.239E-03 0.2391964539 0.0078853387 5738.6970
93 -154.0572768198 0.236E-03 0.2391803962 0.0078853462 5751.6614
95 -154.0573396375 0.230E-03 0.2395742912 0.0078957266 5766.2143
96 -154.0573281181 0.228E-03 0.2395041275 0.0078936718 5779.6842
97 -154.0573077926 0.227E-03 0.2393675304 0.0078903448 5783.3478
98 -154.0573193688 0.222E-03 0.2393750043 0.0078943797 5785.5744
100 -154.0573532391 0.220E-03 0.2395937460 0.0078996158 5870.7600
103 -154.0573855084 0.218E-03 0.2397156272 0.0079070699 5885.4059
104 -154.0573724074 0.216E-03 0.2396099410 0.0079055487 5899.5772
105 -154.0573679905 0.214E-03 0.2396230114 0.0079036941 5922.4424
106 -154.0573739237 0.212E-03 0.2396761528 0.0079041115 5936.8087
109 -154.0573899427 0.212E-03 0.2397382927 0.0079080933 5983.0204
111 -154.0574111172 0.209E-03 0.2398963500 0.0079108796 5986.2592
113 -154.0574097916 0.207E-03 0.2399803898 0.0079075900 6000.3498
114 -154.0573911961 0.206E-03 0.2398974405 0.0079035632 6076.3564
115 -154.0574091512 0.205E-03 0.2400233688 0.0079061583 6132.5078
117 -154.0573917668 0.204E-03 0.2399285783 0.0079028889 6175.4516
124 -154.0573843238 0.193E-03 0.2399346542 0.0078998044 6190.8192
125 -154.0573821950 0.192E-03 0.2399191792 0.0078994153 6238.2151
126 -154.0573856535 0.190E-03 0.2399214593 0.0079006022 6260.8459
128 -154.0574043066 0.187E-03 0.2399823891 0.0079054225 6338.5557
135 -154.0574914899 0.187E-03 0.2405377561 0.0079196885 6347.8668
136 -154.0574726116 0.185E-03 0.2403606674 0.0079181536 6365.8718
137 -154.0574711532 0.183E-03 0.2403407060 0.0079181307 6403.8058
138 -154.0574775898 0.182E-03 0.2404156738 0.0079182549 6420.1298
139 -154.0574850650 0.181E-03 0.2404819982 0.0079189687 6429.9683
141 -154.0574571341 0.178E-03 0.2403625636 0.0079128316 6452.0182
142 -154.0574695428 0.177E-03 0.2404051855 0.0079159235 6483.2630
143 -154.0574897240 0.177E-03 0.2405167237 0.0079196147 6492.4385
144 -154.0574907276 0.176E-03 0.2405347644 0.0079194769 6503.1222
145 -154.0574760271 0.176E-03 0.2404471444 0.0079168054 6535.5146
146 -154.0574715387 0.172E-03 0.2404178441 0.0079160917 6549.9369
147 -154.0574695310 0.171E-03 0.2404117178 0.0079155865 6573.0628
148 -154.0574609781 0.170E-03 0.2403563541 0.0079142432 6596.8720
151 -154.0574894562 0.169E-03 0.2405635616 0.0079179791 6618.0389
152 -154.0574876247 0.168E-03 0.2405794091 0.0079169986 6625.0908
153 -154.0574789132 0.165E-03 0.2405588445 0.0079146855 6645.3048
154 -154.0574641014 0.165E-03 0.2404670116 0.0079122475 6686.0239
155 -154.0574416029 0.165E-03 0.2403389317 0.0079081699 6713.2837
158 -154.0574462678 0.162E-03 0.2403849507 0.0079084297 6735.5008
159 -154.0574643747 0.162E-03 0.2404617722 0.0079124950 6803.9619
163 -154.0574428669 0.158E-03 0.2403777850 0.0079073958 6808.9428
165 -154.0574341326 0.157E-03 0.2403315504 0.0079056615 6851.3318
167 -154.0574312924 0.155E-03 0.2403028605 0.0079055878 6876.5408
169 -154.0574253093 0.154E-03 0.2402774610 0.0079042572 6888.3184
170 -154.0574155367 0.154E-03 0.2402343524 0.0079021127 6960.6318
172 -154.0574054449 0.153E-03 0.2402056405 0.0078995718 6975.6438
175 -154.0574098472 0.153E-03 0.2402462995 0.0078999120 6993.5659
176 -154.0574212767 0.152E-03 0.2402957092 0.0079023520 7010.3537
177 -154.0574341456 0.152E-03 0.2403714032 0.0079046269 7018.1006
179 -154.0574345578 0.153E-03 0.2403711304 0.0079047533 7059.9378
182 -154.0574478001 0.151E-03 0.2404599459 0.0079065750 7108.7738
186 -154.0574541566 0.149E-03 0.2404730035 0.0079081932 7129.3128
189 -154.0574445042 0.146E-03 0.2404525324 0.0079055036 7145.1801
190 -154.0574434745 0.146E-03 0.2404303506 0.0079057836 7169.6413
192 -154.0574354555 0.145E-03 0.2403779854 0.0079044102 7201.2678
193 -154.0574106403 0.146E-03 0.2402394844 0.0078999174 7234.8127
197 -154.0574690537 0.146E-03 0.2405847112 0.0079102301 7264.7001
203 -154.0574845334 0.145E-03 0.2406658911 0.0079131771 7278.4331
205 -154.0574725274 0.145E-03 0.2405940630 0.0079110360 7305.7308
208 -154.0575186574 0.145E-03 0.2408345713 0.0079200032 7332.4508
210 -154.0575241135 0.144E-03 0.2408381668 0.0079219393 7337.6439
212 -154.0575383755 0.143E-03 0.2409243572 0.0079243265 7376.4469
216 -154.0575590714 0.141E-03 0.2410601223 0.0079275480 7417.0548
217 -154.0575559944 0.140E-03 0.2410343655 0.0079272286 7430.9113
220 -154.0575480386 0.139E-03 0.2410140004 0.0079251182 7471.0619
224 -154.0575444237 0.137E-03 0.2409884285 0.0079247095 7500.8070
228 -154.0575142036 0.135E-03 0.2408107021 0.0079193104 7512.6620
229 -154.0575101332 0.135E-03 0.2407872407 0.0079186423 7539.0880
231 -154.0575330946 0.135E-03 0.2409184443 0.0079228875 7595.3608
236 -154.0575203875 0.133E-03 0.2408476821 0.0079203565 7619.7689
241 -154.0575138812 0.132E-03 0.2408591453 0.0079178123 7644.8669
244 -154.0575066711 0.131E-03 0.2408247999 0.0079163627 7656.9378
248 -154.0575040346 0.129E-03 0.2408334382 0.0079152371 7725.3059
253 -154.0575118496 0.128E-03 0.2408802720 0.0079166227 7758.3293
258 -154.0575396679 0.126E-03 0.2410506266 0.0079212789 7765.4186
259 -154.0575313731 0.126E-03 0.2410090278 0.0079195816 7814.8538
264 -154.0575297245 0.126E-03 0.2410168041 0.0079187551 7829.3546
265 -154.0575216683 0.126E-03 0.2409672379 0.0079173977 7897.4218
268 -154.0575350650 0.125E-03 0.2410252670 0.0079201770 7900.7980
270 -154.0575332990 0.124E-03 0.2410136003 0.0079198775 7973.6049
275 -154.0575468727 0.123E-03 0.2410916018 0.0079222738 7975.5070
282 -154.0575247933 0.120E-03 0.2409224815 0.0079195339 7977.0778
284 -154.0575239253 0.119E-03 0.2409200500 0.0079193549 8017.9657
287 -154.0575123155 0.118E-03 0.2408632498 0.0079169187 8022.6025
290 -154.0574964059 0.118E-03 0.2407835445 0.0079137476 8044.7287
292 -154.0575020358 0.118E-03 0.2408280462 0.0079144811 8055.8380
293 -154.0575069658 0.117E-03 0.2408640330 0.0079152142 8079.0179
294 -154.0575117387 0.117E-03 0.2408833863 0.0079162867 8085.4788
296 -154.0575077874 0.116E-03 0.2408556645 0.0079157203 8093.0000
297 -154.0575148899 0.116E-03 0.2409002572 0.0079169505 8097.9073
298 -154.0575201856 0.116E-03 0.2409273660 0.0079180509 8103.6579
300 -154.0575245995 0.115E-03 0.2409695250 0.0079184038 8129.8248
303 -154.0575472293 0.114E-03 0.2411023936 0.0079223910 8139.1599
305 -154.0575429416 0.113E-03 0.2410966049 0.0079211313 8160.2538
307 -154.0575436024 0.113E-03 0.2410982436 0.0079214262 8172.6049
310 -154.0575447701 0.113E-03 0.2410988183 0.0079217215 8270.6980
319 -154.0575477945 0.111E-03 0.2411358315 0.0079214920 8280.7918
320 -154.0575410025 0.111E-03 0.2411061668 0.0079200010 8311.0211
325 -154.0575289294 0.110E-03 0.2410294639 0.0079179666 8337.2308
329 -154.0575366608 0.109E-03 0.2410501011 0.0079200669 8357.3956
331 -154.0575302850 0.109E-03 0.2410020049 0.0079192319 8406.4578
343 -154.0575225525 0.108E-03 0.2409350216 0.0079185714 8447.4235
347 -154.0575106358 0.107E-03 0.2408399627 0.0079171307 8463.3955
351 -154.0575101275 0.106E-03 0.2408557403 0.0079165943 8472.3288
352 -154.0575151073 0.106E-03 0.2408794263 0.0079176887 8516.9909
357 -154.0574951783 0.106E-03 0.2407574483 0.0079143980 8522.3479
362 -154.0574897200 0.105E-03 0.2407389224 0.0079130155 8529.7523
367 -154.0574751317 0.104E-03 0.2406535082 0.0079103994 8551.2348
369 -154.0574752622 0.104E-03 0.2406515521 0.0079104841 8642.8792
379 -154.0574461794 0.103E-03 0.2404968804 0.0079049264 8647.3668
380 -154.0574366722 0.103E-03 0.2404397351 0.0079032991 8652.2341
384 -154.0574476199 0.103E-03 0.2404996281 0.0079052839 8660.1889
385 -154.0574465867 0.102E-03 0.2404985638 0.0079049827 8687.8415
387 -154.0574416452 0.102E-03 0.2404742426 0.0079040054 8693.0414
388 -154.0574390471 0.102E-03 0.2404609498 0.0079034665 8708.5538
394 -154.0574203703 0.101E-03 0.2403578274 0.0078999403 8739.9307
398 -154.0574070957 0.101E-03 0.2402930497 0.0078973207 8756.9857
402 -154.0574025980 0.100E-03 0.2402573661 0.0078967511 8766.4192
404 -154.0573949393 0.100E-03 0.2402135468 0.0078953786 8772.5642
405 -154.0573913861 0.999E-04 0.2401988405 0.0078945765 8793.3019
407 -154.0573845911 0.100E-03 0.2401639032 0.0078932078 8802.8520
411 -154.0573792575 0.997E-04 0.2401238928 0.0078924719 8860.6725
421 -154.0573910817 0.971E-04 0.2401831621 0.0078948708 8868.6280
422 -154.0573942688 0.969E-04 0.2401942385 0.0078956271 8869.8019
423 -154.0573927790 0.967E-04 0.2401852497 0.0078953846 8899.5940
430 -154.0573911192 0.955E-04 0.2401635098 0.0078953925 8903.2258
431 -154.0573921682 0.953E-04 0.2401715270 0.0078955222 8909.5559
432 -154.0573844557 0.954E-04 0.2401236383 0.0078942436 8918.0778
437 -154.0573858413 0.946E-04 0.2401217868 0.0078947178 8957.2688
440 -154.0573860828 0.940E-04 0.2401234987 0.0078947813 9026.8077
454 -154.0573912110 0.917E-04 0.2401849277 0.0078946396 9053.5058
466 -154.0573947108 0.910E-04 0.2401958593 0.0078954682 9061.0089
468 -154.0573913165 0.912E-04 0.2401737401 0.0078949081 9062.9489
473 -154.0573999596 0.911E-04 0.2402219706 0.0078964544 9110.9944
474 -154.0574013738 0.909E-04 0.2402317195 0.0078966667 9149.7668
489 -154.0574419349 0.903E-04 0.2404720152 0.0079037447 9176.6344
490 -154.0574442391 0.901E-04 0.2404817584 0.0079042688 9199.8974
495 -154.0574387420 0.894E-04 0.2404416531 0.0079035017 9218.9798
511 -154.0574188559 0.876E-04 0.2403218362 0.0079000756 9262.9204
525 -154.0574310741 0.853E-04 0.2403858150 0.0079024265 9291.2898
533 -154.0574073037 0.850E-04 0.2402483140 0.0078981605 9302.9398
534 -154.0574076852 0.848E-04 0.2402543976 0.0078981277 9375.0034
========== ================= =========== =============== =============== =================
n_d = 38832375
Using pt2-matching weight in selection
# PT2 weight 0.8430481 1.186172
# Total weight 0.8430481 1.272267
.. >>>>> [ RES MEM : 27.465153 GB ] [ VIRT MEM : 37.288342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78202.762632 s ] [ CPU TIME: 5370406.059965 s ] <<<<< ..
* Number of generators 27183822
.. >>>>> [ RES MEM : 27.465153 GB ] [ VIRT MEM : 37.288342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78202.821216 s ] [ CPU TIME: 5370406.118357 s ] <<<<< ..
* Number of selectors 27183822
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8459184 1.182147
# Total weight 0.8459184 1.267950
* Correlation ratio 0.9271484011296354
Summary at N_det = 27458636
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16648657 -154.01491775
# Excit. (au) 0.00000000 0.15156882
# Excit. (eV) 0.00000000 4.12439935
# PT2 -0.04118894 0.00007836 -0.04249474 0.00008310
# rPT2 -0.04088000 0.00007777 -0.04216174 0.00008244
#
# E+PT2 -154.20767552 0.00007836 -154.05741249 0.00008310
# E+rPT2 -154.20736658 0.00007777 -154.05707949 0.00008244
# Excit. (au) 0.00000000 0.00011082 0.15026302 0.00011422
# Excit. (eV) 0.00000000 0.00301551 4.08886675 0.00310796
# ============ ============================= =============================
N_det = 27458636
N_states = 2
N_sop = 998992
* State 1
< S^2 > = 9.946456519161663E-012
E = -154.166486573811
Variance = 0.235265073272963
PT norm = 8.693204110402904E-002
PT2 = -4.118894157955409E-002
rPT2 = -4.088000404000450E-002
E+PT2 = -154.207675515391 +/- 7.836018231131907E-005
E+rPT2 = -154.207366577851 +/- 7.777244198603882E-005
* State 2
< S^2 > = 5.309497710381939E-011
E = -154.014917751293
Variance = 0.240314708327115
PT norm = 8.887134156337827E-002
PT2 = -4.249474012013098E-002
rPT2 = -4.216174181982732E-002
E+PT2 = -154.057412491413 +/- 8.309558199039026E-005
E+rPT2 = -154.057079493113 +/- 8.244442640060859E-005
-----
Variational Energy difference (au | eV)
Delta E = 0.151568822518755 4.12439934801385
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.150263023978178 4.08886674599257
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.150287084738920 4.08952147289663
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -556.132520810193
Vee = 148.870610344069
Vecp = 0.000000000000000E+000
T = 154.256852255696
State 2
---------
Vnn = 98.8385716366158
Ven = -555.556928217690
Vee = 148.397901691920
Vecp = 0.000000000000000E+000
T = 154.305537137862
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0483 -154.21200232
-0.0529 -154.21281309
-0.0570 -154.21394314
-0.0639 -154.21257686
-0.0708 -154.21277459
-0.0813 -154.21227845
-0.0972 -154.21246777
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0495 -154.06402398 0.14797834 4.02669722
-0.0544 -154.06490897 0.14790412 4.02467771
-0.0589 -154.06378083 0.15016231 4.08612621
-0.0644 -154.06388889 0.14868797 4.04600743
-0.0708 -154.06355990 0.14921468 4.06033988
-0.0804 -154.06300864 0.14926982 4.06184015
-0.0962 -154.06327288 0.14919489 4.05980144
=========== =================== =================== ===================
* Number of unique beta determinants 2797541
* Number of unique alpha determinants 2797541
.. >>>>> [ RES MEM : 35.692059 GB ] [ VIRT MEM : 46.725445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92606.548048 s ] [ CPU TIME: 6362882.355433 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 65012535
* Number of threads for diagonalization 72
* Memory(Gb) 94.48433635383844
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1644383775 0.000893 0.254E-02 -154.0113932201 0.001684 0.328E-02
2 -154.1753134293 0.000047 0.567E-03 -154.0243382421 0.000121 0.691E-03
3 -154.1758260159 0.000009 0.454E-04 -154.0250541493 0.000024 0.838E-04
4 -154.1759118823 0.000001 0.446E-05 -154.0251757484 0.000005 0.114E-04
5 -154.1759236702 0.000000 0.965E-06 -154.0251985531 0.000001 0.306E-05
6 -154.1759261195 0.000000 0.201E-06 -154.0252051128 0.000000 0.815E-06
7 -154.1759267220 0.000000 0.593E-07 -154.0252072517 0.000000 0.237E-06
8 -154.1759268959 0.000000 0.190E-07 -154.0252079238 0.000000 0.782E-07
9 -154.1759269503 0.000000 0.617E-08 -154.0252081495 0.000000 0.297E-07
10 -154.1759269676 0.000000 0.167E-08 -154.0252082313 0.000000 0.102E-07
11 -154.1759269726 0.000000 0.441E-09 -154.0252082608 0.000000 0.347E-08
12 -154.1759269739 0.000000 0.122E-09 -154.0252082706 0.000000 0.110E-08
13 -154.1759269742 0.000000 0.306E-10 -154.0252082737 0.000000 0.323E-09
14 -154.1759269743 0.000000 0.695E-11 -154.0252082746 0.000000 0.913E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 110.290775 GB ] [ VIRT MEM : 121.321163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294287.915700 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 35.211910 GB ] [ VIRT MEM : 46.240578 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 294296.587084 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1759269743258
* S^2 of state 1 0.1111217588844387E-10
* Energy of state 2 -154.0252082745923
* S^2 of state 2 0.2410784010299168E-09
* Saved determinants 65012535
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8459184 1.182147
# Total weight 0.8459184 1.268371
.. >>>>> [ RES MEM : 34.476463 GB ] [ VIRT MEM : 40.391544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295349.028845 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 64371362
.. >>>>> [ RES MEM : 34.476463 GB ] [ VIRT MEM : 40.391544 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295349.168469 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 64371362
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1759269743258
* PT2 Energy denominator -154.0252082745923
.. >>>>> [ RES MEM : 56.387882 GB ] [ VIRT MEM : 62.389431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295412.064088 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 63393748
.. >>>>> [ RES MEM : 56.387882 GB ] [ VIRT MEM : 62.389431 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295412.195325 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 63393748
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 63624999
* Number of fragmented tasks 5892
* Number of threads for PT2 72
* Memory (Gb) 26.01585270449519
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2069373132 0.468E-03 0.1830715644 0.0054982691 82149.3490
4 -154.2074641140 0.633E-03 0.1867745587 0.0055726849 **********
5 -154.2073855533 0.512E-03 0.1860508643 0.0055654556 **********
6 -154.2069884835 0.618E-03 0.1840587888 0.0054991799 **********
7 -154.2078025118 0.977E-03 0.1891128963 0.0056326727 **********
8 -154.2077031328 0.829E-03 0.1882623734 0.0056226397 **********
9 -154.2078615512 0.759E-03 0.1890875172 0.0056519967 **********
10 -154.2078295222 0.689E-03 0.1889078808 0.0056463259 **********
11 -154.2080034019 0.605E-03 0.1898608527 0.0056788078 **********
12 -154.2083492392 0.684E-03 0.1917741384 0.0057422076 **********
13 -154.2085450435 0.660E-03 0.1931060745 0.0057713003 **********
14 -154.2087327007 0.639E-03 0.1943784009 0.0057990043 **********
15 -154.2083835772 0.661E-03 0.1922795107 0.0057395201 **********
16 -154.2084641720 0.623E-03 0.1927502454 0.0057533470 **********
17 -154.2085772211 0.593E-03 0.1935550526 0.0057694482 **********
18 -154.2085700278 0.559E-03 0.1934743759 0.0057693942 **********
19 -154.2085055470 0.532E-03 0.1931324101 0.0057572823 **********
20 -154.2086248784 0.521E-03 0.1938524425 0.0057775859 **********
21 -154.2087957011 0.525E-03 0.1950485826 0.0058025380 **********
22 -154.2088926919 0.515E-03 0.1955468098 0.0058216441 **********
23 -154.2088554368 0.493E-03 0.1953025592 0.0058158765 **********
24 -154.2089217241 0.476E-03 0.1957196569 0.0058266011 **********
25 -154.2089400593 0.457E-03 0.1957543315 0.0058318093 **********
26 -154.2089993481 0.443E-03 0.1960144198 0.0058450750 **********
27 -154.2088862606 0.433E-03 0.1954425888 0.0058229239 **********
28 -154.2089260480 0.419E-03 0.1956066296 0.0058312487 **********
29 -154.2089345486 0.411E-03 0.1958360054 0.0058280083 **********
30 -154.2090934494 0.417E-03 0.1966785203 0.0058575760 **********
31 -154.2092010349 0.421E-03 0.1972149170 0.0058790424 **********
32 -154.2092021835 0.407E-03 0.1972109596 0.0058791350 **********
33 -154.2092265028 0.396E-03 0.1973924512 0.0058823394 **********
34 -154.2091241840 0.397E-03 0.1968159827 0.0058636342 **********
35 -154.2090739511 0.388E-03 0.1965452468 0.0058538940 **********
36 -154.2090346136 0.379E-03 0.1962839123 0.0058477433 **********
37 -154.2089959131 0.370E-03 0.1960103014 0.0058424481 **********
38 -154.2089513584 0.363E-03 0.1957316373 0.0058349669 **********
39 -154.2088431534 0.350E-03 0.1950321772 0.0058177485 **********
40 -154.2089042295 0.347E-03 0.1953057558 0.0058308781 **********
41 -154.2088605965 0.345E-03 0.1950129120 0.0058250142 **********
42 -154.2088694975 0.330E-03 0.1950730064 0.0058262656 **********
43 -154.2087810241 0.334E-03 0.1945151422 0.0058116845 **********
44 -154.2087857632 0.323E-03 0.1945626745 0.0058117342 **********
45 -154.2087979322 0.312E-03 0.1947080757 0.0058113154 **********
46 -154.2088837976 0.317E-03 0.1952696164 0.0058250328 **********
47 -154.2089058362 0.310E-03 0.1953462035 0.0058304104 **********
48 -154.2088055700 0.320E-03 0.1947534478 0.0058129399 **********
49 -154.2088095418 0.316E-03 0.1947462335 0.0058146458 **********
50 -154.2088575655 0.313E-03 0.1950423121 0.0058222482 **********
51 -154.2087824945 0.316E-03 0.1946061852 0.0058089225 **********
52 -154.2088150491 0.308E-03 0.1947577248 0.0058155470 **********
53 -154.2087970532 0.301E-03 0.1945602165 0.0058152437 **********
54 -154.2087662274 0.297E-03 0.1943584636 0.0058106021 **********
55 -154.2087745966 0.292E-03 0.1943992763 0.0058123061 **********
56 -154.2087626232 0.287E-03 0.1943153339 0.0058105226 **********
57 -154.2088285629 0.290E-03 0.1947803374 0.0058203127 **********
58 -154.2088331124 0.281E-03 0.1947798292 0.0058219441 **********
59 -154.2088249804 0.277E-03 0.1946730665 0.0058221656 **********
60 -154.2088525124 0.273E-03 0.1948498840 0.0058263621 **********
61 -154.2089222446 0.278E-03 0.1952744007 0.0058383190 **********
62 -154.2089208169 0.278E-03 0.1952686601 0.0058376196 **********
63 -154.2088876384 0.276E-03 0.1950608827 0.0058322268 **********
64 -154.2088279974 0.278E-03 0.1946991330 0.0058221407 **********
65 -154.2088685126 0.276E-03 0.1949734509 0.0058282416 **********
66 -154.2089024220 0.274E-03 0.1951299239 0.0058354989 **********
67 -154.2089151986 0.271E-03 0.1952571553 0.0058365585 **********
68 -154.2089274211 0.267E-03 0.1953607848 0.0058378118 **********
69 -154.2089409754 0.263E-03 0.1954428732 0.0058400601 **********
70 -154.2089306217 0.260E-03 0.1953744444 0.0058383308 **********
71 -154.2089442025 0.257E-03 0.1954700953 0.0058404124 **********
72 -154.2090078474 0.261E-03 0.1958477457 0.0058513079 **********
73 -154.2090365167 0.254E-03 0.1960489385 0.0058556111 **********
74 -154.2090247623 0.251E-03 0.1959881789 0.0058536914 **********
75 -154.2089945906 0.250E-03 0.1958197465 0.0058480713 **********
76 -154.2089605594 0.248E-03 0.1956115561 0.0058422565 **********
77 -154.2089616461 0.244E-03 0.1956461911 0.0058417500 **********
78 -154.2089858099 0.242E-03 0.1957384224 0.0058475693 **********
79 -154.2090073582 0.240E-03 0.1958427372 0.0058519869 **********
80 -154.2090190822 0.238E-03 0.1959403253 0.0058530905 **********
81 -154.2089957277 0.236E-03 0.1957894520 0.0058493233 **********
82 -154.2090232572 0.236E-03 0.1959206133 0.0058546277 **********
83 -154.2090072461 0.234E-03 0.1957971998 0.0058525458 **********
84 -154.2090202429 0.232E-03 0.1958505781 0.0058555967 **********
85 -154.2090039599 0.229E-03 0.1957413911 0.0058530978 **********
86 -154.2090061944 0.227E-03 0.1957357108 0.0058537840 **********
87 -154.2090027737 0.224E-03 0.1957320307 0.0058526352 **********
88 -154.2089539857 0.222E-03 0.1954572492 0.0058440750 **********
89 -154.2089926424 0.223E-03 0.1956641902 0.0058511742 **********
91 -154.2090415899 0.221E-03 0.1959608807 0.0058598985 **********
92 -154.2090726589 0.220E-03 0.1961537342 0.0058650248 **********
93 -154.2090866496 0.218E-03 0.1962247928 0.0058678730 **********
94 -154.2090774101 0.216E-03 0.1961833571 0.0058659316 **********
95 -154.2090949156 0.214E-03 0.1963053024 0.0058684935 **********
96 -154.2091101586 0.212E-03 0.1964578949 0.0058690932 **********
97 -154.2091080284 0.210E-03 0.1964689122 0.0058682667 **********
98 -154.2090644518 0.212E-03 0.1962209963 0.0058604515 **********
99 -154.2090424539 0.211E-03 0.1960849327 0.0058566064 **********
100 -154.2090213938 0.210E-03 0.1959776890 0.0058524106 **********
101 -154.2090190656 0.208E-03 0.1959656636 0.0058519575 **********
102 -154.2089846175 0.209E-03 0.1957541978 0.0058463337 **********
103 -154.2090094356 0.207E-03 0.1959155496 0.0058502540 **********
104 -154.2089924677 0.206E-03 0.1957942187 0.0058477585 **********
105 -154.2090179531 0.205E-03 0.1959491917 0.0058520410 **********
107 -154.2090188166 0.202E-03 0.1959238682 0.0058530311 **********
108 -154.2090285711 0.201E-03 0.1959736450 0.0058548580 **********
109 -154.2090601119 0.201E-03 0.1961573524 0.0058602773 **********
110 -154.2090608461 0.200E-03 0.1961755275 0.0058601763 **********
111 -154.2090262539 0.201E-03 0.1959659417 0.0058543580 **********
112 -154.2090357360 0.199E-03 0.1960262105 0.0058557479 **********
113 -154.2090336197 0.197E-03 0.1960264673 0.0058551708 **********
114 -154.2090421972 0.196E-03 0.1960670119 0.0058569446 **********
115 -154.2090378644 0.194E-03 0.1960552858 0.0058557857 **********
116 -154.2090271455 0.193E-03 0.1959862124 0.0058540191 **********
117 -154.2090306890 0.191E-03 0.1960024473 0.0058547377 **********
118 -154.2090106662 0.189E-03 0.1958793794 0.0058512385 **********
119 -154.2089952359 0.188E-03 0.1957871374 0.0058485116 **********
Reference in New Issue View Git Blame Copy Permalink