loos/CBD
1
0
Fork 0
Code Issues Pull Requests Projects Releases Wiki Activity
c88b37a9e6
CBD/CBD_CIPSI/D4h/Pop/triplet_only/CBD_D4h.nofci.out

4681 lines
229 KiB
Plaintext
Raw Normal View History

CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 26/02/2021 00:46:19
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.0.238:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001059 s ] [ CPU TIME: 0.161143 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019238 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002400 s ] [ CPU TIME: 0.231865 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018017 s ] [ CPU TIME: 1.102451 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019428 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.019231 s ] [ CPU TIME: 1.171005 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019653 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024754 s ] [ CPU TIME: 1.480776 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027417 s ] [ CPU TIME: 1.643670 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030646 s ] [ CPU TIME: 1.832495 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044812 s ] [ CPU TIME: 2.711192 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064371 s ] [ CPU TIME: 3.937102 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065027 s ] [ CPU TIME: 3.979049 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021370 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124063 s ] [ CPU TIME: 6.732432 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021523 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127185 s ] [ CPU TIME: 6.932589 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021542 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.138433 s ] [ CPU TIME: 7.650642 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021545 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141056 s ] [ CPU TIME: 7.818704 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 82.9527790000000 s
wall time : 1.49137401580811 s ( x 55.6217140172258 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072540 GB ] [ VIRT MEM : 5.165707 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.588107 s ] [ CPU TIME: 88.729313 s ] <<<<< ..
Buffers : 17.57608 MB / core
77.38095 % in 2.97554492950439 s 58.7376708984375 MB
Molecular integrals provided:
Size of MO map 57.8327674865723 MB
Number of MO integrals: 2975568
cpu time : 237.681688000000 s
wall time : 3.47462296485901 s ( x 68.4050299568674 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.647442 GB ] [ VIRT MEM : 5.821247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.032585 s ] [ CPU TIME: 324.728692 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.647442 GB ] [ VIRT MEM : 5.821247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.033471 s ] [ CPU TIME: 324.791977 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.648262 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.054710 s ] [ CPU TIME: 326.297787 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.648262 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.055336 s ] [ CPU TIME: 326.342593 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.651279 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.075711 s ] [ CPU TIME: 327.788960 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.651352 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.148493 s ] [ CPU TIME: 332.902968 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.651352 GB ] [ VIRT MEM : 5.825157 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.149103 s ] [ CPU TIME: 332.945982 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.651352 GB ] [ VIRT MEM : 5.828144 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.150270 s ] [ CPU TIME: 333.019220 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.153032 s ] [ CPU TIME: 333.206567 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.153627 s ] [ CPU TIME: 333.248655 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.167280 s ] [ CPU TIME: 334.201735 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.664421 GB ] [ VIRT MEM : 5.851604 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.167872 s ] [ CPU TIME: 334.244480 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.033138 GB ] [ VIRT MEM : 7.734257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.405842 s ] [ CPU TIME: 351.096912 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.033138 GB ] [ VIRT MEM : 7.734257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.421372 s ] [ CPU TIME: 352.182449 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.452554 s ] [ CPU TIME: 352.990741 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.453175 s ] [ CPU TIME: 353.035157 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.456520 s ] [ CPU TIME: 353.269863 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.034866 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.463743 s ] [ CPU TIME: 353.775418 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.468422 s ] [ CPU TIME: 354.105077 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.469068 s ] [ CPU TIME: 354.150964 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.469672 s ] [ CPU TIME: 354.193243 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.470744 s ] [ CPU TIME: 354.268376 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.471018 s ] [ CPU TIME: 354.288105 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.035057 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.471649 s ] [ CPU TIME: 354.332193 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.040165 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.479532 s ] [ CPU TIME: 354.888224 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.040165 GB ] [ VIRT MEM : 7.800476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.480142 s ] [ CPU TIME: 354.931594 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 1.040646 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.481109 s ] [ CPU TIME: 354.987659 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.040646 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.481769 s ] [ CPU TIME: 355.034207 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.040882 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.484251 s ] [ CPU TIME: 355.207404 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.041073 GB ] [ VIRT MEM : 7.803463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.484807 s ] [ CPU TIME: 355.247360 s ] <<<<< ..
* Energy of state 1 -153.6478822939966
* S^2 of state 1 2.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.630721 s ] [ CPU TIME: 365.568539 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.631378 s ] [ CPU TIME: 365.615209 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.633335 s ] [ CPU TIME: 365.753791 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.633722 s ] [ CPU TIME: 365.781815 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.041195 GB ] [ VIRT MEM : 7.808216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.633998 s ] [ CPU TIME: 365.801562 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6478822939966
* 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 : 1.042961 GB ] [ VIRT MEM : 7.818943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.671677 s ] [ CPU TIME: 367.741241 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.043461 GB ] [ VIRT MEM : 7.818943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.948494 s ] [ CPU TIME: 380.297295 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.043827 GB ] [ VIRT MEM : 7.818943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.954653 s ] [ CPU TIME: 380.727183 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 9
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.043865 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.061097 s ] [ CPU TIME: 387.952836 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.4633039092335043E-02
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.64788229
# PT2 -0.68833083 0.00000000
# rPT2 -0.49359448 0.00000000
#
# E+PT2 -154.33621313 0.00000000
# E+rPT2 -154.14147677 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 3
* State 1
< S^2 > = 2.00000000000000
E = -153.647882293997
Variance = 1.57312633367336
PT norm = 0.628113856084897
PT2 = -0.688330834309376
rPT2 = -0.493594477776524
E+PT2 = -154.336213128306 +/- 0.000000000000000E+000
E+rPT2 = -154.141476771773 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.043865 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.062798 s ] [ CPU TIME: 388.070059 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -556.979391618011
Vee = 150.104772140917
Vecp = 0.000000000000000E+000
T = 153.776917576052
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.044724 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.101558 s ] [ CPU TIME: 390.731577 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.044724 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.115631 s ] [ CPU TIME: 391.693669 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.044724 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.118406 s ] [ CPU TIME: 391.878069 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.044960 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.147018 s ] [ CPU TIME: 393.842158 s ] <<<<< ..
* Energy of state 1 -153.6823497515611
* S^2 of state 1 2.000000000000000
* Saved determinants 9
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.045139 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.236569 s ] [ CPU TIME: 400.071296 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 1.045139 GB ] [ VIRT MEM : 7.818951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.236862 s ] [ CPU TIME: 400.092515 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6823497515611
.. >>>>> [ RES MEM : 1.048660 GB ] [ VIRT MEM : 7.821938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.243367 s ] [ CPU TIME: 400.546175 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 1.048660 GB ] [ VIRT MEM : 7.821938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.243650 s ] [ CPU TIME: 400.566478 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) 0.3567537032067776E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
8 -154.2876868818 0.00 1.5102303004 0.2805059758 0.1942
========== ================= =========== =============== =============== =================
n_d = 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.051765 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.456999 s ] [ CPU TIME: 414.289329 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 1.051765 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.457296 s ] [ CPU TIME: 414.310497 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6375447778983334E-01
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68234975
# PT2 -0.60533713 0.00000000
# rPT2 -0.47273276 0.00000000
#
# E+PT2 -154.28768688 0.00000000
# E+rPT2 -154.15508252 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 3
* State 1
< S^2 > = 2.00000000000000
E = -153.682349751561
Variance = 1.51023030044653
PT norm = 0.529628148596557
PT2 = -0.605337130194364
rPT2 = -0.472732764736129
E+PT2 = -154.287686881755 +/- 0.000000000000000E+000
E+rPT2 = -154.155082516297 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.043703420388
Vee = 150.067341221051
Vecp = 0.000000000000000E+000
T = 153.844192840731
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4936 -154.46339283
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.051785 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.508493 s ] [ CPU TIME: 417.871435 s ] <<<<< ..
* Energy of state 1 -153.7027553967526
* S^2 of state 1 2.000000000000000
* Saved determinants 22
--------------------------------------------------------------------------------
* Number of unique beta determinants 14
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.574208 s ] [ CPU TIME: 422.434546 s ] <<<<< ..
* Number of generators 22
.. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.574514 s ] [ CPU TIME: 422.456350 s ] <<<<< ..
* Number of selectors 22
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7027553967526
.. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.578838 s ] [ CPU TIME: 422.758236 s ] <<<<< ..
* Number of generators 22
.. >>>>> [ RES MEM : 1.051960 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.579118 s ] [ CPU TIME: 422.778403 s ] <<<<< ..
* Number of selectors 22
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 22
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3708332553505897E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
21 -154.2688821537 0.00 1.4635374183 0.2497689833 0.2047
========== ================= =========== =============== =============== =================
n_d = 22
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.052608 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.834576 s ] [ CPU TIME: 439.790754 s ] <<<<< ..
* Number of generators 22
.. >>>>> [ RES MEM : 1.052608 GB ] [ VIRT MEM : 7.824207 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.834826 s ] [ CPU TIME: 439.810551 s ] <<<<< ..
* Number of selectors 22
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1040322118447035
Summary at N_det = 22
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70275540
# PT2 -0.56612676 0.00000000
# rPT2 -0.45298512 0.00000000
#
# E+PT2 -154.26888215 0.00000000
# E+rPT2 -154.15574052 0.00000000
# ============ =============================
N_det = 22
N_states = 1
N_sop = 10
* State 1
< S^2 > = 2.00000000000000
E = -153.702755396753
Variance = 1.46353741826019
PT norm = 0.499768929920276
PT2 = -0.566126756975080
rPT2 = -0.452985123277778
E+PT2 = -154.268882153728 +/- 0.000000000000000E+000
E+rPT2 = -154.155740520030 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.073220512818
Vee = 150.043450633423
Vecp = 0.000000000000000E+000
T = 153.877194875597
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4727 -154.17083427
-0.4936 -154.31827845
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.055908 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.917444 s ] [ CPU TIME: 445.599810 s ] <<<<< ..
* Energy of state 1 -153.7135120764209
* S^2 of state 1 2.000000000000000
* Saved determinants 52
--------------------------------------------------------------------------------
* Number of unique beta determinants 32
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.976600 s ] [ CPU TIME: 449.703719 s ] <<<<< ..
* Number of generators 50
.. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.976886 s ] [ CPU TIME: 449.724603 s ] <<<<< ..
* Number of selectors 50
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7135120764209
.. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.981542 s ] [ CPU TIME: 450.049185 s ] <<<<< ..
* Number of generators 50
.. >>>>> [ RES MEM : 1.055962 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.981822 s ] [ CPU TIME: 450.069337 s ] <<<<< ..
* Number of selectors 50
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 50
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4033191129565239E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
49 -154.2600450581 0.00 1.4335926020 0.2375737537 0.2428
========== ================= =========== =============== =============== =================
n_d = 52
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.056427 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.241180 s ] [ CPU TIME: 466.612742 s ] <<<<< ..
* Number of generators 50
.. >>>>> [ RES MEM : 1.056427 GB ] [ VIRT MEM : 7.970909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.241514 s ] [ CPU TIME: 466.636873 s ] <<<<< ..
* Number of selectors 50
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1254599058101293
Summary at N_det = 52
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71351208
# PT2 -0.54653298 0.00000000
# rPT2 -0.44161649 0.00000000
#
# E+PT2 -154.26004506 0.00000000
# E+rPT2 -154.15512857 0.00000000
# ============ =============================
N_det = 52
N_states = 1
N_sop = 12
* State 1
< S^2 > = 2.00000000000000
E = -153.713512076421
Variance = 1.43359260203494
PT norm = 0.487415381072505
PT2 = -0.546532981632808
rPT2 = -0.441616493559396
E+PT2 = -154.260045058054 +/- 0.000000000000000E+000
E+rPT2 = -154.155128569980 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.085488649999
Vee = 150.029442660054
Vecp = 0.000000000000000E+000
T = 153.892714306479
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4530 -154.13135726
-0.4727 -154.15760615
-0.4936 -154.26903829
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.056965 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.283576 s ] [ CPU TIME: 469.576005 s ] <<<<< ..
* Energy of state 1 -153.7340090960780
* S^2 of state 1 2.000000000000000
* Saved determinants 106
--------------------------------------------------------------------------------
* Number of unique beta determinants 59
* Number of unique alpha determinants 61
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.363791 s ] [ CPU TIME: 475.177184 s ] <<<<< ..
* Number of generators 104
.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.364066 s ] [ CPU TIME: 475.197839 s ] <<<<< ..
* Number of selectors 104
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7340090960780
.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.368434 s ] [ CPU TIME: 475.506268 s ] <<<<< ..
* Number of generators 104
.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.368708 s ] [ CPU TIME: 475.526240 s ] <<<<< ..
* Number of selectors 104
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 104
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4618034064769745E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
102 -154.2479902625 0.00 1.3900666427 0.2145646805 0.4513
========== ================= =========== =============== =============== =================
n_d = 106
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.837837 s ] [ CPU TIME: 507.494824 s ] <<<<< ..
* Number of generators 104
.. >>>>> [ RES MEM : 1.057121 GB ] [ VIRT MEM : 7.978996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.838123 s ] [ CPU TIME: 507.515116 s ] <<<<< ..
* Number of selectors 104
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1653752099045234
Summary at N_det = 106
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.73400910
# PT2 -0.51398117 0.00000000
# rPT2 -0.42318139 0.00000000
#
# E+PT2 -154.24799026 0.00000000
# E+rPT2 -154.15719048 0.00000000
# ============ =============================
N_det = 106
N_states = 1
N_sop = 26
* State 1
< S^2 > = 2.00000000000000
E = -153.734009096078
Variance = 1.39006664273961
PT norm = 0.463211269814693
PT2 = -0.513981166453821
rPT2 = -0.423181387301070
E+PT2 = -154.247990262532 +/- 0.000000000000000E+000
E+rPT2 = -154.157190483379 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.081362081234
Vee = 149.992753799007
Vecp = 0.000000000000000E+000
T = 153.904779579104
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4416 -154.20452210
-0.4530 -154.18005430
-0.4727 -154.17250583
-0.4936 -154.24089718
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.076061 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.899107 s ] [ CPU TIME: 511.707006 s ] <<<<< ..
* Energy of state 1 -153.7564718028935
* S^2 of state 1 2.000000000000000
* Saved determinants 214
--------------------------------------------------------------------------------
* Number of unique beta determinants 106
* Number of unique alpha determinants 123
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.046681 s ] [ CPU TIME: 521.916429 s ] <<<<< ..
* Number of generators 206
.. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.047014 s ] [ CPU TIME: 521.940196 s ] <<<<< ..
* Number of selectors 206
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7564718028935
.. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.051264 s ] [ CPU TIME: 522.231729 s ] <<<<< ..
* Number of generators 206
.. >>>>> [ RES MEM : 1.076256 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.051551 s ] [ CPU TIME: 522.252439 s ] <<<<< ..
* Number of selectors 206
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 206
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5787557438015938E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
202 -154.2341035249 0.00 1.3367220071 0.1908906550 0.7477
========== ================= =========== =============== =============== =================
n_d = 214
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.076271 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.888998 s ] [ CPU TIME: 579.947280 s ] <<<<< ..
* Number of generators 206
.. >>>>> [ RES MEM : 1.076271 GB ] [ VIRT MEM : 8.002548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.889277 s ] [ CPU TIME: 579.967200 s ] <<<<< ..
* Number of selectors 206
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2095319623426666
Summary at N_det = 214
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.75647180
# PT2 -0.47763172 0.00000000
# rPT2 -0.40107101 0.00000000
#
# E+PT2 -154.23410352 0.00000000
# E+rPT2 -154.15754282 0.00000000
# ============ =============================
N_det = 214
N_states = 1
N_sop = 45
* State 1
< S^2 > = 2.00000000000000
E = -153.756471802893
Variance = 1.33672200709524
PT norm = 0.436910351191334
PT2 = -0.477631722007263
rPT2 = -0.401071013539889
E+PT2 = -154.234103524901 +/- 0.000000000000000E+000
E+rPT2 = -154.157542816433 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.099780875263
Vee = 149.966951850052
Vecp = 0.000000000000000E+000
T = 153.926537615272
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4232 -154.16393396
-0.4416 -154.18114092
-0.4530 -154.17540247
-0.4727 -154.17260771
-0.4936 -154.21705552
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.203282 s ] [ CPU TIME: 602.225016 s ] <<<<< ..
* Energy of state 1 -153.7885103850050
* S^2 of state 1 2.000000000000000
* Saved determinants 431
--------------------------------------------------------------------------------
* Number of unique beta determinants 193
* Number of unique alpha determinants 217
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.333066 s ] [ CPU TIME: 611.148722 s ] <<<<< ..
* Number of generators 420
.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.333363 s ] [ CPU TIME: 611.170257 s ] <<<<< ..
* Number of selectors 420
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7885103850050
.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.337778 s ] [ CPU TIME: 611.482595 s ] <<<<< ..
* Number of generators 420
.. >>>>> [ RES MEM : 1.183006 GB ] [ VIRT MEM : 8.108574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.338050 s ] [ CPU TIME: 611.502428 s ] <<<<< ..
* Number of selectors 420
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 420
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8137678354978561E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
302 -154.2193584556 0.315E-02 1.2679900404 0.1619031524 1.0000
414 -154.2195040076 0.00 1.2639642549 0.1624457436 1.2636
========== ================= =========== =============== =============== =================
n_d = 431
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.183056 GB ] [ VIRT MEM : 8.107182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.621175 s ] [ CPU TIME: 699.831127 s ] <<<<< ..
* Number of generators 420
.. >>>>> [ RES MEM : 1.183056 GB ] [ VIRT MEM : 8.107182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.621529 s ] [ CPU TIME: 699.857237 s ] <<<<< ..
* Number of selectors 420
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2717488996539815
Summary at N_det = 431
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.78851039
# PT2 -0.43099362 0.00000000
# rPT2 -0.37076451 0.00000000
#
# E+PT2 -154.21950401 0.00000000
# E+rPT2 -154.15927489 0.00000000
# ============ =============================
N_det = 431
N_states = 1
N_sop = 85
* State 1
< S^2 > = 2.00000000000000
E = -153.788510385005
Variance = 1.26396425485615
PT norm = 0.403045584985660
PT2 = -0.430993622573909
rPT2 = -0.370764506606471
E+PT2 = -154.219504007579 +/- 0.000000000000000E+000
E+rPT2 = -154.159274891611 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.140365044749
Vee = 149.937959560182
Vecp = 0.000000000000000E+000
T = 153.964075492517
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4011 -154.18046480
-0.4232 -154.17425710
-0.4416 -154.17925578
-0.4530 -154.17667497
-0.4727 -154.17481778
-0.4936 -154.20200453
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.618851 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.049455 s ] [ CPU TIME: 730.279115 s ] <<<<< ..
* Energy of state 1 -153.8261867336500
* S^2 of state 1 2.000000000000000
* Saved determinants 869
--------------------------------------------------------------------------------
* Number of unique beta determinants 341
* Number of unique alpha determinants 389
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.267509 s ] [ CPU TIME: 745.276663 s ] <<<<< ..
* Number of generators 839
.. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.267791 s ] [ CPU TIME: 745.297967 s ] <<<<< ..
* Number of selectors 839
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8261867336500
.. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.272136 s ] [ CPU TIME: 745.609143 s ] <<<<< ..
* Number of generators 839
.. >>>>> [ RES MEM : 1.619045 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.272436 s ] [ CPU TIME: 745.630727 s ] <<<<< ..
* Number of selectors 839
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 839
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1288088981062174E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
347 -154.2079557950 0.412E-02 1.1763740922 0.1369770666 1.0133
751 -154.2098926137 0.284E-02 1.1813634198 0.1377235809 2.0147
831 -154.2066733671 0.00 1.1691021204 0.1368658482 2.3266
========== ================= =========== =============== =============== =================
n_d = 869
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.622551 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.618197 s ] [ CPU TIME: 906.326376 s ] <<<<< ..
* Number of generators 839
.. >>>>> [ RES MEM : 1.622551 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.618460 s ] [ CPU TIME: 906.344991 s ] <<<<< ..
* Number of selectors 839
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3446744153781475
Summary at N_det = 869
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.82618673
# PT2 -0.38048663 0.00000000
# rPT2 -0.33468033 0.00000000
#
# E+PT2 -154.20667337 0.00000000
# E+rPT2 -154.16086706 0.00000000
# ============ =============================
N_det = 869
N_states = 1
N_sop = 143
* State 1
< S^2 > = 2.00000000000000
E = -153.826186733650
Variance = 1.16910212036320
PT norm = 0.369953846056982
PT2 = -0.380486633434255
rPT2 = -0.334680326647638
E+PT2 = -154.206673367084 +/- 0.000000000000000E+000
E+rPT2 = -154.160867060298 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.121410967219
Vee = 149.864499010525
Vecp = 0.000000000000000E+000
T = 153.980905616000
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3708 -154.17563441
-0.4011 -154.17762736
-0.4232 -154.17542448
-0.4416 -154.17781850
-0.4530 -154.17658023
-0.4727 -154.17550484
-0.4936 -154.19238057
=========== ===================
* Number of unique alpha determinants 667
* Number of unique beta determinants 562
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.670772 s ] [ CPU TIME: 909.954282 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.671570 s ] [ CPU TIME: 910.010250 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.672138 s ] [ CPU TIME: 910.050268 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.623096 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.672435 s ] [ CPU TIME: 910.070660 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1748
* Number of threads for diagonalization 72
* Memory(Gb) 0.4413202404975891E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8262024935 2.000011 0.255E-01
2 -153.8752376663 2.000019 0.291E-02
3 -153.8763964821 2.000003 0.178E-03
4 -153.8765348891 2.000000 0.332E-05
5 -153.8765398846 2.000000 0.176E-06
6 -153.8765401063 2.000000 0.971E-08
7 -153.8765401198 2.000000 0.301E-09
8 -153.8765401203 2.000000 0.847E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.625725 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.704802 s ] [ CPU TIME: 912.356210 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.625725 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.705111 s ] [ CPU TIME: 912.378686 s ] <<<<< ..
* Energy of state 1 -153.8765401203024
* S^2 of state 1 2.000000004253177
* Saved determinants 1748
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.861644 s ] [ CPU TIME: 922.389958 s ] <<<<< ..
* Number of generators 1707
.. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.861931 s ] [ CPU TIME: 922.411180 s ] <<<<< ..
* Number of selectors 1707
* Number of comb teeth 49
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8765401203024
.. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.873996 s ] [ CPU TIME: 923.261622 s ] <<<<< ..
* Number of generators 1707
.. >>>>> [ RES MEM : 1.625778 GB ] [ VIRT MEM : 8.666504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.874296 s ] [ CPU TIME: 923.282500 s ] <<<<< ..
* Number of selectors 1707
* Number of comb teeth 49
* pt2_n_tasks_max 1
* Number of tasks 1707
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2240196574479341E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1928128468 0.356E-03 1.0472277774 0.1042008887 1.3764
========== ================= =========== =============== =============== =================
n_d = 1748
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.213226 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.688167 s ] [ CPU TIME: 1042.520991 s ] <<<<< ..
* Number of generators 1707
.. >>>>> [ RES MEM : 1.213226 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.688521 s ] [ CPU TIME: 1042.545173 s ] <<<<< ..
* Number of selectors 1707
* Number of comb teeth 49
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4412703480253088
Summary at N_det = 1748
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.87654012
# PT2 -0.31652287 0.00008629
# rPT2 -0.28664077 0.00007814
#
# E+PT2 -154.19306299 0.00008629
# E+rPT2 -154.16318089 0.00007814
# ============ =============================
N_det = 1748
N_states = 1
N_sop = 278
* State 1
< S^2 > = 2.00000000425318
E = -153.876540120302
Variance = 1.04858087371249
PT norm = 0.322876594124207
PT2 = -0.316522870988890
rPT2 = -0.286640772525338
E+PT2 = -154.193062991291 +/- 8.628859302024121E-005
E+rPT2 = -154.163180892828 +/- 7.814231207423422E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.061336321080
Vee = 149.746078988484
Vecp = 0.000000000000000E+000
T = 153.988897605249
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3347 -154.17698699
-0.3708 -154.17649314
-0.4011 -154.17715458
-0.4232 -154.17613766
-0.4416 -154.17732131
-0.4530 -154.17667348
-0.4727 -154.17603172
=========== ===================
* Number of unique alpha determinants 1288
* Number of unique beta determinants 954
.. >>>>> [ RES MEM : 1.213650 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.747939 s ] [ CPU TIME: 1046.466102 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3499
* Number of threads for diagonalization 72
* Memory(Gb) 0.8569914847612381E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8765450778 2.000003 0.218E-01
2 -153.9259127986 2.000012 0.218E-02
3 -153.9269263673 2.000003 0.130E-03
4 -153.9270448247 2.000000 0.243E-05
5 -153.9270495289 2.000000 0.907E-07
6 -153.9270497048 2.000000 0.383E-08
7 -153.9270497113 2.000000 0.175E-09
8 -153.9270497116 2.000000 0.780E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.218464 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.796042 s ] [ CPU TIME: 1049.750849 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.218464 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.796394 s ] [ CPU TIME: 1049.774361 s ] <<<<< ..
* Energy of state 1 -153.9270497115670
* S^2 of state 1 2.000000021699075
* Saved determinants 3499
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.218506 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.916955 s ] [ CPU TIME: 1056.086745 s ] <<<<< ..
* Number of generators 3430
.. >>>>> [ RES MEM : 1.218506 GB ] [ VIRT MEM : 8.286629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.917269 s ] [ CPU TIME: 1056.108337 s ] <<<<< ..
* Number of selectors 3430
* Number of comb teeth 67
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9270497115670
.. >>>>> [ RES MEM : 1.211624 GB ] [ VIRT MEM : 8.279667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.928135 s ] [ CPU TIME: 1056.887603 s ] <<<<< ..
* Number of generators 3430
.. >>>>> [ RES MEM : 1.211624 GB ] [ VIRT MEM : 8.279667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.928444 s ] [ CPU TIME: 1056.909800 s ] <<<<< ..
* Number of selectors 3430
* Number of comb teeth 67
* pt2_n_tasks_max 1
* Number of tasks 3430
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4136581756174564E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1849940822 0.350E-03 0.9177477652 0.0783809859 2.1682
========== ================= =========== =============== =============== =================
n_d = 3499
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.229286 GB ] [ VIRT MEM : 8.264416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.367020 s ] [ CPU TIME: 1225.146641 s ] <<<<< ..
* Number of generators 3430
.. >>>>> [ RES MEM : 1.229286 GB ] [ VIRT MEM : 8.264416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.367335 s ] [ CPU TIME: 1225.169550 s ] <<<<< ..
* Number of selectors 3430
* Number of comb teeth 67
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5355760288929438
Summary at N_det = 3499
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.92704971
# PT2 -0.25897672 0.00013519
# rPT2 -0.24010573 0.00012534
#
# E+PT2 -154.18602643 0.00013519
# E+rPT2 -154.16715544 0.00012534
# ============ =============================
N_det = 3499
N_states = 1
N_sop = 515
* State 1
< S^2 > = 2.00000002169907
E = -153.927049711567
Variance = 0.922978735037959
PT norm = 0.280347116735692
PT2 = -0.258976722608888
rPT2 = -0.240105731302528
E+PT2 = -154.186026434176 +/- 1.351857594956348E-004
E+rPT2 = -154.167155442870 +/- 1.253351085703835E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.118465143589
Vee = 149.713112661315
Vecp = 0.000000000000000E+000
T = 154.028483163662
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2866 -154.18766283
-0.3347 -154.18279857
-0.3708 -154.18089987
-0.4011 -154.18034071
-0.4232 -154.17925913
-0.4416 -154.17959799
-0.4530 -154.17899086
=========== ===================
* Number of unique alpha determinants 2456
* Number of unique beta determinants 1651
.. >>>>> [ RES MEM : 1.229824 GB ] [ VIRT MEM : 8.264416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.434347 s ] [ CPU TIME: 1229.853893 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 7001
* Number of threads for diagonalization 72
* Memory(Gb) 0.1666473224759102E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9270994745 2.000028 0.189E-01
2 -153.9774086057 2.000009 0.148E-02
3 -153.9782197797 2.000002 0.112E-03
4 -153.9783256222 2.000000 0.178E-05
5 -153.9783291387 2.000000 0.654E-07
6 -153.9783292580 2.000000 0.302E-08
7 -153.9783292634 2.000000 0.186E-09
8 -153.9783292637 2.000000 0.116E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.233669 GB ] [ VIRT MEM : 8.266518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.523161 s ] [ CPU TIME: 1236.160838 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.231792 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.523798 s ] [ CPU TIME: 1236.206934 s ] <<<<< ..
* Energy of state 1 -153.9783292636741
* S^2 of state 1 2.000000026071115
* Saved determinants 7001
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.231792 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.743836 s ] [ CPU TIME: 1247.114453 s ] <<<<< ..
* Number of generators 6871
.. >>>>> [ RES MEM : 1.231792 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.744136 s ] [ CPU TIME: 1247.136440 s ] <<<<< ..
* Number of selectors 6871
* Number of comb teeth 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9783292636741
.. >>>>> [ RES MEM : 1.232800 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.754604 s ] [ CPU TIME: 1247.865133 s ] <<<<< ..
* Number of generators 6871
.. >>>>> [ RES MEM : 1.232800 GB ] [ VIRT MEM : 8.263378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.754893 s ] [ CPU TIME: 1247.886025 s ] <<<<< ..
* Number of selectors 6871
* Number of comb teeth 80
* pt2_n_tasks_max 1
* Number of tasks 6871
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7929270032793284E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1814216884 0.872E-03 0.7797740739 0.0570530730 3.7185
39 -154.1821076316 0.784E-04 0.7821936520 0.0572524264 4.7403
========== ================= =========== =============== =============== =================
n_d = 7001
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.190735 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.776941 s ] [ CPU TIME: 1593.792184 s ] <<<<< ..
* Number of generators 6871
.. >>>>> [ RES MEM : 1.190735 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.777213 s ] [ CPU TIME: 1593.813825 s ] <<<<< ..
* Number of selectors 6871
* Number of comb teeth 80
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6299889032043472
Summary at N_det = 7001
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.97832926
# PT2 -0.20377934 0.00006745
# rPT2 -0.19274433 0.00006380
#
# E+PT2 -154.18210861 0.00006745
# E+rPT2 -154.17107360 0.00006380
# ============ =============================
N_det = 7001
N_states = 1
N_sop = 938
* State 1
< S^2 > = 2.00000002607112
E = -153.978329263674
Variance = 0.782208963683847
PT norm = 0.239274045435253
PT2 = -0.203779344534997
rPT2 = -0.192744332732910
E+PT2 = -154.182108608209 +/- 6.745191945789840E-005
E+rPT2 = -154.171073596407 +/- 6.379927875974595E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.137996395744
Vee = 149.652722849793
Vecp = 0.000000000000000E+000
T = 154.057124675232
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2401 -154.18701911
-0.2866 -154.18729524
-0.3347 -154.18485916
-0.3708 -154.18330380
-0.4011 -154.18256200
-0.4232 -154.18160640
-0.4416 -154.18159593
=========== ===================
* Number of unique alpha determinants 4572
* Number of unique beta determinants 2736
.. >>>>> [ RES MEM : 1.191574 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.966454 s ] [ CPU TIME: 1607.231334 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 14006
* Number of threads for diagonalization 72
* Memory(Gb) 0.3220577910542488E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9783349932 2.000003 0.159E-01
2 -154.0261998133 2.000007 0.806E-03
3 -154.0269492386 2.000001 0.137E-03
4 -154.0270522787 2.000000 0.219E-05
5 -154.0270572376 2.000000 0.877E-07
6 -154.0270574391 2.000000 0.527E-08
7 -154.0270574501 2.000000 0.435E-09
8 -154.0270574509 2.000000 0.256E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.206863 GB ] [ VIRT MEM : 8.229626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.158652 s ] [ CPU TIME: 1621.033790 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.201256 GB ] [ VIRT MEM : 8.220219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.159859 s ] [ CPU TIME: 1621.121039 s ] <<<<< ..
* Energy of state 1 -154.0270574508903
* S^2 of state 1 2.000000001607221
* Saved determinants 14006
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.202904 GB ] [ VIRT MEM : 8.220219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.497840 s ] [ CPU TIME: 1636.904540 s ] <<<<< ..
* Number of generators 13746
.. >>>>> [ RES MEM : 1.202904 GB ] [ VIRT MEM : 8.220219 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.498161 s ] [ CPU TIME: 1636.928291 s ] <<<<< ..
* Number of selectors 13746
* Number of comb teeth 91
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0270574508903
.. >>>>> [ RES MEM : 1.195816 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.511198 s ] [ CPU TIME: 1637.850119 s ] <<<<< ..
* Number of generators 13746
.. >>>>> [ RES MEM : 1.195816 GB ] [ VIRT MEM : 8.213951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.511528 s ] [ CPU TIME: 1637.873836 s ] <<<<< ..
* Number of selectors 13746
* Number of comb teeth 91
* pt2_n_tasks_max 2
* Number of tasks 13988
* Number of fragmented tasks 242
* Number of threads for PT2 72
* Memory (Gb) 0.1551934086531401
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1812236198 0.759E-03 0.6406746137 0.0401185099 3.3197
14 -154.1814906844 0.204E-03 0.6403649714 0.0402354707 4.6252
22 -154.1813385379 0.172E-03 0.6390103456 0.0402288484 5.7333
========== ================= =========== =============== =============== =================
n_d = 14006
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.380627 GB ] [ VIRT MEM : 8.382259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.339091 s ] [ CPU TIME: 2047.685895 s ] <<<<< ..
* Number of generators 13746
.. >>>>> [ RES MEM : 1.380627 GB ] [ VIRT MEM : 8.382259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.339426 s ] [ CPU TIME: 2047.710232 s ] <<<<< ..
* Number of selectors 13746
* Number of comb teeth 91
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7176108676303883
Summary at N_det = 14006
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.02705745
# PT2 -0.15428109 0.00017160
# rPT2 -0.14831456 0.00016496
#
# E+PT2 -154.18133854 0.00017160
# E+rPT2 -154.17537201 0.00016496
# ============ =============================
N_det = 14006
N_states = 1
N_sop = 1789
* State 1
< S^2 > = 2.00000000160722
E = -154.027057450890
Variance = 0.639010345589587
PT norm = 0.200571305139914
PT2 = -0.154281087056596
rPT2 = -0.148314562980201
E+PT2 = -154.181338537947 +/- 1.715951744590338E-004
E+rPT2 = -154.175372013870 +/- 1.649590613790975E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.162531749799
Vee = 149.594548474799
Vecp = 0.000000000000000E+000
T = 154.091106217065
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1927 -154.18972090
-0.2401 -154.18852666
-0.2866 -154.18818763
-0.3347 -154.18652620
-0.3708 -154.18525294
-0.4011 -154.18450540
-0.4232 -154.18366970
=========== ===================
* Number of unique alpha determinants 8534
* Number of unique beta determinants 4464
.. >>>>> [ RES MEM : 1.382317 GB ] [ VIRT MEM : 8.382259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.444260 s ] [ CPU TIME: 2055.082904 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 28024
* Number of threads for diagonalization 72
* Memory(Gb) 0.6250086054205894E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0270596022 2.000001 0.114E-01
2 -154.0650682053 2.000003 0.526E-03
3 -154.0657834379 2.000000 0.126E-03
4 -154.0658727333 2.000000 0.271E-05
5 -154.0658790421 2.000000 0.118E-06
6 -154.0658793160 2.000000 0.672E-08
7 -154.0658793318 2.000000 0.457E-09
8 -154.0658793328 2.000000 0.322E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.408722 GB ] [ VIRT MEM : 8.416279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.978441 s ] [ CPU TIME: 2092.843184 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.397629 GB ] [ VIRT MEM : 8.397305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.981968 s ] [ CPU TIME: 2093.093898 s ] <<<<< ..
* Energy of state 1 -154.0658793327824
* S^2 of state 1 2.000000027350236
* Saved determinants 28024
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.388844 GB ] [ VIRT MEM : 8.384605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.548815 s ] [ CPU TIME: 2120.382691 s ] <<<<< ..
* Number of generators 27447
.. >>>>> [ RES MEM : 1.388844 GB ] [ VIRT MEM : 8.384605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.549227 s ] [ CPU TIME: 2120.412624 s ] <<<<< ..
* Number of selectors 27447
* Number of comb teeth 99
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0658793327824
.. >>>>> [ RES MEM : 1.390343 GB ] [ VIRT MEM : 8.386280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.566667 s ] [ CPU TIME: 2121.647306 s ] <<<<< ..
* Number of generators 27447
.. >>>>> [ RES MEM : 1.390343 GB ] [ VIRT MEM : 8.386280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.567013 s ] [ CPU TIME: 2121.672642 s ] <<<<< ..
* Number of selectors 27447
* Number of comb teeth 99
* pt2_n_tasks_max 3
* Number of tasks 27993
* Number of fragmented tasks 273
* Number of threads for PT2 72
* Memory (Gb) 0.3070427316799760
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1817657056 0.101E-02 0.5132068572 0.0282747820 4.0861
5 -154.1815651720 0.523E-03 0.5126689704 0.0282084776 5.1709
12 -154.1821375456 0.287E-03 0.5149038466 0.0283578684 6.1942
14 -154.1820023603 0.272E-03 0.5142260702 0.0283279754 8.4802
29 -154.1818731571 0.146E-03 0.5128796156 0.0283210380 9.7368
36 -154.1817370566 0.889E-04 0.5122280707 0.0282925250 10.7589
========== ================= =========== =============== =============== =================
n_d = 28024
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.682549 GB ] [ VIRT MEM : 8.640881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.447948 s ] [ CPU TIME: 2889.398058 s ] <<<<< ..
* Number of generators 27447
.. >>>>> [ RES MEM : 1.682549 GB ] [ VIRT MEM : 8.640881 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.448316 s ] [ CPU TIME: 2889.424812 s ] <<<<< ..
* Number of selectors 27447
* Number of comb teeth 99
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7866662125706395
Summary at N_det = 28024
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.06587933
# PT2 -0.11592895 0.00009343
# rPT2 -0.11273813 0.00009085
#
# E+PT2 -154.18180828 0.00009343
# E+rPT2 -154.17861747 0.00009085
# ============ =============================
N_det = 28024
N_states = 1
N_sop = 3319
* State 1
< S^2 > = 2.00000002735024
E = -154.065879332782
Variance = 0.512740965288201
PT norm = 0.168234605052466
PT2 = -0.115928947635039
rPT2 = -0.112738133507467
E+PT2 = -154.181808280417 +/- 9.342612466756339E-005
E+rPT2 = -154.178617466290 +/- 9.085467547773623E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.154399824619
Vee = 149.529967758041
Vecp = 0.000000000000000E+000
T = 154.108733126751
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1483 -154.18890198
-0.1927 -154.18929918
-0.2401 -154.18877093
-0.2866 -154.18849975
-0.3347 -154.18734939
-0.3708 -154.18636136
-0.4011 -154.18571444
=========== ===================
* Number of unique alpha determinants 15594
* Number of unique beta determinants 7704
.. >>>>> [ RES MEM : 1.682285 GB ] [ VIRT MEM : 8.636971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.682526 s ] [ CPU TIME: 2906.092662 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 56059
* Number of threads for diagonalization 72
* Memory(Gb) 0.1205373071134090
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0658806752 2.000001 0.732E-02
2 -154.0911262478 2.000002 0.286E-03
3 -154.0917968512 2.000000 0.252E-04
4 -154.0918419779 2.000000 0.512E-05
5 -154.0918470170 2.000000 0.464E-06
6 -154.0918476474 2.000000 0.227E-07
7 -154.0918477000 2.000000 0.143E-08
8 -154.0918477036 2.000000 0.892E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.729218 GB ] [ VIRT MEM : 8.707142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.979971 s ] [ CPU TIME: 2999.202420 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.706875 GB ] [ VIRT MEM : 8.669048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.983344 s ] [ CPU TIME: 2999.445392 s ] <<<<< ..
* Energy of state 1 -154.0918477036191
* S^2 of state 1 2.000000013645363
* Saved determinants 56059
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.684654 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.247975 s ] [ CPU TIME: 3048.698239 s ] <<<<< ..
* Number of generators 54678
.. >>>>> [ RES MEM : 1.684654 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.248412 s ] [ CPU TIME: 3048.730064 s ] <<<<< ..
* Number of selectors 54678
* Number of comb teeth 100
* pt2_n_tasks_max 6
* PT2 Energy denominator -154.0918477036191
.. >>>>> [ RES MEM : 1.685658 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.271298 s ] [ CPU TIME: 3050.372624 s ] <<<<< ..
* Number of generators 54678
.. >>>>> [ RES MEM : 1.685658 GB ] [ VIRT MEM : 8.643654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.271699 s ] [ CPU TIME: 3050.402779 s ] <<<<< ..
* Number of selectors 54678
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 58776
* Number of fragmented tasks 2902
* Number of threads for PT2 72
* Memory (Gb) 0.6107622722536326
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1829715147 0.355E-03 0.4270031965 0.0209839823 5.7303
4 -154.1828554936 0.441E-03 0.4255653487 0.0209896685 7.0663
7 -154.1830960731 0.456E-03 0.4269640633 0.0210231167 8.6541
8 -154.1829727856 0.434E-03 0.4265843357 0.0209836202 11.0758
22 -154.1834098805 0.237E-03 0.4291439093 0.0210565286 12.3823
25 -154.1835214202 0.223E-03 0.4295781084 0.0210816003 13.4874
27 -154.1835084070 0.221E-03 0.4296224004 0.0210745248 15.1988
33 -154.1834475672 0.161E-03 0.4290250869 0.0210724205 16.3834
39 -154.1833732228 0.138E-03 0.4287761486 0.0210530244 18.2331
========== ================= =========== =============== =============== =================
n_d = 56059
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.107353 GB ] [ VIRT MEM : 8.995804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.709919 s ] [ CPU TIME: 4355.568472 s ] <<<<< ..
* Number of generators 54678
.. >>>>> [ RES MEM : 2.107353 GB ] [ VIRT MEM : 8.995804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.710348 s ] [ CPU TIME: 4355.599035 s ] <<<<< ..
* Number of selectors 54678
* Number of comb teeth 100
* pt2_n_tasks_max 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8313707888042929
Summary at N_det = 56059
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.09184770
# PT2 -0.09147422 0.00011891
# rPT2 -0.08958901 0.00011646
#
# E+PT2 -154.18332193 0.00011891
# E+rPT2 -154.18143671 0.00011646
# ============ =============================
N_det = 56059
N_states = 1
N_sop = 6275
* State 1
< S^2 > = 2.00000001364536
E = -154.091847703619
Variance = 0.428487864200158
PT norm = 0.145061639205581
PT2 = -9.147422176165818E-002
rPT2 = -8.958901102773054E-002
E+PT2 = -154.183321925381 +/- 1.189087535483647E-004
E+rPT2 = -154.181436714647 +/- 1.164581390011164E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.142078796050
Vee = 149.476792602658
Vecp = 0.000000000000000E+000
T = 154.123618882728
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1127 -154.19234744
-0.1483 -154.19042731
-0.1927 -154.19006290
-0.2401 -154.18948460
-0.2866 -154.18914031
-0.3347 -154.18819556
-0.3708 -154.18735737
=========== ===================
* Number of unique beta determinants 14995
* Number of unique alpha determinants 28387
.. >>>>> [ RES MEM : 1.902126 GB ] [ VIRT MEM : 8.782597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.392947 s ] [ CPU TIME: 4403.712309 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 112150
* Number of threads for diagonalization 72
* Memory(Gb) 0.2327178865671158
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0918478604 2.000000 0.361E-02
2 -154.1042988860 2.000001 0.297E-03
3 -154.1047173535 2.000000 0.619E-04
4 -154.1047856392 2.000000 0.924E-05
5 -154.1047989945 2.000000 0.775E-06
6 -154.1048004002 2.000000 0.461E-07
7 -154.1048005067 2.000000 0.325E-08
8 -154.1048005149 2.000000 0.277E-09
9 -154.1048005156 2.000000 0.330E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.020069 GB ] [ VIRT MEM : 8.918011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.249908 s ] [ CPU TIME: 4679.627489 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.970074 GB ] [ VIRT MEM : 8.842319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68.257480 s ] [ CPU TIME: 4680.172194 s ] <<<<< ..
* Energy of state 1 -154.1048005155735
* S^2 of state 1 2.000000035454896
* Saved determinants 112150
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.922604 GB ] [ VIRT MEM : 8.792023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.746940 s ] [ CPU TIME: 4732.965179 s ] <<<<< ..
* Number of generators 108314
.. >>>>> [ RES MEM : 1.922604 GB ] [ VIRT MEM : 8.792023 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.747493 s ] [ CPU TIME: 4733.005209 s ] <<<<< ..
* Number of selectors 108314
* Number of comb teeth 100
* pt2_n_tasks_max 11
* PT2 Energy denominator -154.1048005155735
.. >>>>> [ RES MEM : 1.925980 GB ] [ VIRT MEM : 8.797253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.799590 s ] [ CPU TIME: 4736.746110 s ] <<<<< ..
* Number of generators 108314
.. >>>>> [ RES MEM : 1.925980 GB ] [ VIRT MEM : 8.797253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.800112 s ] [ CPU TIME: 4736.784401 s ] <<<<< ..
* Number of selectors 108314
* Number of comb teeth 100
* pt2_n_tasks_max 11
* Number of tasks 117276
* Number of fragmented tasks 3265
* Number of threads for PT2 72
* Memory (Gb) 1.218369017466903
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1854420215 0.159E-02 0.3955004034 0.0176826935 9.3427
5 -154.1852741023 0.886E-03 0.3931892181 0.0176855687 11.1033
7 -154.1847173219 0.739E-03 0.3893043107 0.0176040956 12.4237
9 -154.1844093402 0.647E-03 0.3873882901 0.0175565176 14.6342
15 -154.1841533780 0.403E-03 0.3860471682 0.0175018253 16.3902
19 -154.1841077430 0.313E-03 0.3862569123 0.0174821426 17.9192
20 -154.1840432004 0.314E-03 0.3858228655 0.0174718020 19.2472
24 -154.1841794992 0.244E-03 0.3868885111 0.0174896855 20.9702
30 -154.1842556883 0.192E-03 0.3874464700 0.0174989616 22.6082
34 -154.1841914904 0.174E-03 0.3872334473 0.0174817106 24.2962
40 -154.1841719892 0.145E-03 0.3870673993 0.0174801162 25.9146
45 -154.1841230938 0.135E-03 0.3868260940 0.0174695964 27.3679
50 -154.1841276234 0.122E-03 0.3868867551 0.0174692808 28.5527
55 -154.1840725270 0.115E-03 0.3866929305 0.0174552436 30.2890
========== ================= =========== =============== =============== =================
n_d = 112150
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.457150 GB ] [ VIRT MEM : 9.169407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.552977 s ] [ CPU TIME: 6913.737852 s ] <<<<< ..
* Number of generators 108314
.. >>>>> [ RES MEM : 2.457150 GB ] [ VIRT MEM : 9.169407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.564460 s ] [ CPU TIME: 6914.551947 s ] <<<<< ..
* Number of selectors 108314
* Number of comb teeth 100
* pt2_n_tasks_max 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8536822132965592
Summary at N_det = 112150
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10480052
# PT2 -0.07928407 0.00010550
# rPT2 -0.07792384 0.00010369
#
# E+PT2 -154.18408458 0.00010550
# E+rPT2 -154.18272436 0.00010369
# ============ =============================
N_det = 112150
N_states = 1
N_sop = 10670
* State 1
< S^2 > = 2.00000003545490
E = -154.104800515573
Variance = 0.386817248860154
PT norm = 0.132120317580507
PT2 = -7.928406609564631E-002
rPT2 = -7.792384473627680E-002
E+PT2 = -154.184084581669 +/- 1.054954351184529E-004
E+rPT2 = -154.182724360310 +/- 1.036855236036854E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.154363997982
Vee = 149.455827981979
Vecp = 0.000000000000000E+000
T = 154.143915893385
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0896 -154.19132589
-0.1127 -154.19199655
-0.1483 -154.19078123
-0.1927 -154.19038011
-0.2401 -154.18985324
-0.2866 -154.18951467
-0.3347 -154.18871023
=========== ===================
* Number of unique beta determinants 26550
* Number of unique alpha determinants 48585
.. >>>>> [ RES MEM : 2.442616 GB ] [ VIRT MEM : 9.151375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.591463 s ] [ CPU TIME: 6988.071149 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 224383
* Number of threads for diagonalization 72
* Memory(Gb) 0.4412296935915947
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1048005488 2.000000 0.221E-02
2 -154.1125089401 2.000001 0.211E-03
3 -154.1127431877 2.000000 0.422E-04
4 -154.1127931614 2.000000 0.454E-05
5 -154.1128023037 2.000000 0.373E-06
6 -154.1128031426 2.000000 0.293E-07
7 -154.1128032109 2.000000 0.270E-08
8 -154.1128032176 2.000000 0.275E-09
9 -154.1128032183 2.000000 0.246E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.695213 GB ] [ VIRT MEM : 9.456367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.116521 s ] [ CPU TIME: 7584.241579 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.595081 GB ] [ VIRT MEM : 9.305481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 110.136772 s ] [ CPU TIME: 7585.696868 s ] <<<<< ..
* Energy of state 1 -154.1128032182836
* S^2 of state 1 2.000000024015633
* Saved determinants 224383
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.477615 GB ] [ VIRT MEM : 9.184807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.898253 s ] [ CPU TIME: 7654.604748 s ] <<<<< ..
* Number of generators 216014
.. >>>>> [ RES MEM : 2.477615 GB ] [ VIRT MEM : 9.184807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 112.899055 s ] [ CPU TIME: 7654.662989 s ] <<<<< ..
* Number of selectors 216014
* Number of comb teeth 100
* pt2_n_tasks_max 22
* PT2 Energy denominator -154.1128032182836
.. >>>>> [ RES MEM : 2.496445 GB ] [ VIRT MEM : 9.204086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.020741 s ] [ CPU TIME: 7663.280602 s ] <<<<< ..
* Number of generators 216014
.. >>>>> [ RES MEM : 2.496445 GB ] [ VIRT MEM : 9.204086 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.021539 s ] [ CPU TIME: 7663.337791 s ] <<<<< ..
* Number of selectors 216014
* Number of comb teeth 100
* pt2_n_tasks_max 22
* Number of tasks 232109
* Number of fragmented tasks 3505
* Number of threads for PT2 72
* Memory (Gb) 2.434181845858693
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1847520133 0.379E-03 0.3633098965 0.0152665040 16.4688
6 -154.1849085162 0.389E-03 0.3635090261 0.0153109114 18.6198
7 -154.1851567744 0.448E-03 0.3650407093 0.0153502930 20.1126
8 -154.1851595579 0.402E-03 0.3657448499 0.0153249399 21.3587
11 -154.1850360669 0.271E-03 0.3645421541 0.0153183186 22.9866
12 -154.1847847104 0.340E-03 0.3628467765 0.0152822763 25.1406
18 -154.1848509062 0.228E-03 0.3628884070 0.0153051066 26.3916
19 -154.1847442170 0.241E-03 0.3622026912 0.0152879936 29.7581
23 -154.1846952767 0.205E-03 0.3619464802 0.0152767064 30.9306
27 -154.1847040687 0.199E-03 0.3619301186 0.0152797681 33.1986
29 -154.1846417671 0.175E-03 0.3613316452 0.0152789431 34.1996
32 -154.1846125272 0.158E-03 0.3608862971 0.0152834839 35.5396
35 -154.1845072067 0.147E-03 0.3600552445 0.0152723923 37.6186
37 -154.1844800081 0.147E-03 0.3597976560 0.0152707039 39.6056
42 -154.1846266436 0.131E-03 0.3606395707 0.0152983580 40.9398
49 -154.1847607475 0.118E-03 0.3614264632 0.0153223153 42.6906
55 -154.1847899893 0.114E-03 0.3614644613 0.0153311687 45.1685
63 -154.1847719602 0.108E-03 0.3613663811 0.0153280950 47.5187
74 -154.1847713776 0.101E-03 0.3613918604 0.0153279218 48.5887
========== ================= =========== =============== =============== =================
n_d = 224383
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.113766 GB ] [ VIRT MEM : 9.638336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.613305 s ] [ CPU TIME: 11168.023676 s ] <<<<< ..
* Number of generators 216014
.. >>>>> [ RES MEM : 3.113766 GB ] [ VIRT MEM : 9.638336 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 162.614083 s ] [ CPU TIME: 11168.080922 s ] <<<<< ..
* Number of selectors 216014
* Number of comb teeth 100
* pt2_n_tasks_max 22
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8670744031542216
Summary at N_det = 224383
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11280322
# PT2 -0.07201286 0.00009772
# rPT2 -0.07092507 0.00009624
#
# E+PT2 -154.18481608 0.00009772
# E+rPT2 -154.18372829 0.00009624
# ============ =============================
N_det = 224383
N_states = 1
N_sop = 17117
* State 1
< S^2 > = 2.00000002401563
E = -154.112803218284
Variance = 0.361625080323365
PT norm = 0.123843128300900
PT2 = -7.201285699359819E-002
rPT2 = -7.092507064381547E-002
E+PT2 = -154.184816075277 +/- 9.771957154602954E-005
E+rPT2 = -154.183728288927 +/- 9.624347379804216E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.150387428070
Vee = 149.432132196827
Vecp = 0.000000000000000E+000
T = 154.155632405915
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0779 -154.19390203
-0.0896 -154.19228777
-0.1127 -154.19223170
-0.1483 -154.19114595
-0.1927 -154.19069584
-0.2401 -154.19018457
-0.2866 -154.18984562
=========== ===================
* Number of unique beta determinants 46840
* Number of unique alpha determinants 83817
.. >>>>> [ RES MEM : 3.255478 GB ] [ VIRT MEM : 9.774536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 165.234854 s ] [ CPU TIME: 11354.030529 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 448773
* Number of threads for diagonalization 72
* Memory(Gb) 0.8428972586989403
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1128032356 2.000000 0.152E-02
2 -154.1183892224 2.000001 0.153E-03
3 -154.1185303179 2.000000 0.238E-04
4 -154.1185626526 2.000000 0.217E-05
5 -154.1185679770 2.000000 0.212E-06
6 -154.1185685346 2.000000 0.220E-07
7 -154.1185685894 2.000000 0.269E-08
8 -154.1185685959 2.000000 0.329E-09
9 -154.1185685967 2.000000 0.405E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.510509 GB ] [ VIRT MEM : 10.126316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.398156 s ] [ CPU TIME: 12725.747784 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.109413 GB ] [ VIRT MEM : 9.624352 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.448813 s ] [ CPU TIME: 12729.387016 s ] <<<<< ..
* Energy of state 1 -154.1185685967190
* S^2 of state 1 2.000000020403522
* Saved determinants 448773
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.110348 GB ] [ VIRT MEM : 9.622677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.189098 s ] [ CPU TIME: 12834.930726 s ] <<<<< ..
* Number of generators 429130
.. >>>>> [ RES MEM : 3.110348 GB ] [ VIRT MEM : 9.622677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.190377 s ] [ CPU TIME: 12835.023203 s ] <<<<< ..
* Number of selectors 429130
* Number of comb teeth 100
* pt2_n_tasks_max 43
* PT2 Energy denominator -154.1185685967190
.. >>>>> [ RES MEM : 3.154747 GB ] [ VIRT MEM : 9.668636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.410346 s ] [ CPU TIME: 12850.820883 s ] <<<<< ..
* Number of generators 429130
.. >>>>> [ RES MEM : 3.154747 GB ] [ VIRT MEM : 9.668636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191.411588 s ] [ CPU TIME: 12850.910642 s ] <<<<< ..
* Number of selectors 429130
* Number of comb teeth 100
* pt2_n_tasks_max 43
* Number of tasks 458947
* Number of fragmented tasks 3662
* Number of threads for PT2 72
* Memory (Gb) 4.864887815341353
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1849958456 0.694E-03 0.3400003955 0.0138483980 24.8336
4 -154.1845638492 0.611E-03 0.3376844508 0.0137601098 29.6426
6 -154.1849268896 0.498E-03 0.3391830160 0.0138457505 35.1796
8 -154.1848130196 0.382E-03 0.3390675538 0.0137996887 38.6866
11 -154.1849225706 0.347E-03 0.3395076877 0.0138205586 40.7356
15 -154.1850569402 0.322E-03 0.3400328382 0.0138598381 42.6086
17 -154.1851743125 0.277E-03 0.3405880310 0.0138839779 44.9206
20 -154.1850099727 0.243E-03 0.3400849799 0.0138423237 50.4176
27 -154.1849767650 0.220E-03 0.3404806571 0.0138166643 54.1006
28 -154.1850608889 0.228E-03 0.3408945381 0.0138340209 55.6711
29 -154.1850381684 0.219E-03 0.3406800115 0.0138331711 58.8206
34 -154.1850915281 0.210E-03 0.3409013559 0.0138445022 60.0836
35 -154.1851304502 0.207E-03 0.3411291405 0.0138514263 64.0976
42 -154.1850943682 0.171E-03 0.3406845192 0.0138539030 67.9656
45 -154.1851449151 0.159E-03 0.3411052500 0.0138583376 72.1446
62 -154.1852106928 0.133E-03 0.3415156899 0.0138693060 73.3676
63 -154.1852670328 0.142E-03 0.3417771740 0.0138813929 74.9617
71 -154.1853805698 0.141E-03 0.3423891406 0.0139028893 77.6305
82 -154.1853197489 0.129E-03 0.3421565829 0.0138883449 80.5035
86 -154.1853244907 0.124E-03 0.3421937808 0.0138886729 81.7575
96 -154.1853357015 0.113E-03 0.3423308792 0.0138886096 85.7639
105 -154.1853483295 0.108E-03 0.3423702366 0.0138919217 87.7680
113 -154.1853923828 0.103E-03 0.3425785480 0.0139008907 88.9515
========== ================= =========== =============== =============== =================
n_d = 448773
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.417557 GB ] [ VIRT MEM : 9.895477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.926437 s ] [ CPU TIME: 19238.435880 s ] <<<<< ..
* Number of generators 429130
.. >>>>> [ RES MEM : 3.417557 GB ] [ VIRT MEM : 9.895477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 281.927689 s ] [ CPU TIME: 19238.525152 s ] <<<<< ..
* Number of selectors 429130
* Number of comb teeth 100
* pt2_n_tasks_max 43
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8766832687362390
Summary at N_det = 448773
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11856860
# PT2 -0.06680351 0.00010450
# rPT2 -0.06588787 0.00010306
#
# E+PT2 -154.18537211 0.00010450
# E+rPT2 -154.18445646 0.00010306
# ============ =============================
N_det = 448773
N_states = 1
N_sop = 26934
* State 1
< S^2 > = 2.00000002040352
E = -154.118568596719
Variance = 0.342469740115707
PT norm = 0.117885547790112
PT2 = -6.680351115260297E-002
rPT2 = -6.588786730401260E-002
E+PT2 = -154.185372107872 +/- 1.044960938517045E-004
E+rPT2 = -154.184456464023 +/- 1.030638157590386E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.151059130260
Vee = 149.415779193388
Vecp = 0.000000000000000E+000
T = 154.166891733108
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0709 -154.19398117
-0.0779 -154.19393524
-0.0896 -154.19276082
-0.1127 -154.19246135
-0.1483 -154.19144052
-0.1927 -154.19096047
-0.2401 -154.19045913
=========== ===================
* Number of unique beta determinants 82954
* Number of unique alpha determinants 148663
.. >>>>> [ RES MEM : 3.483154 GB ] [ VIRT MEM : 9.983891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 288.415605 s ] [ CPU TIME: 19695.609456 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 897585
* Number of threads for diagonalization 72
* Memory(Gb) 1.629678383469582
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1185686213 2.000000 0.161E-02
2 -154.1244187129 2.000001 0.168E-03
3 -154.1245806536 2.000000 0.262E-04
4 -154.1246176460 2.000000 0.266E-05
5 -154.1246242898 2.000000 0.286E-06
6 -154.1246250489 2.000000 0.364E-07
7 -154.1246251348 2.000000 0.479E-08
8 -154.1246251463 2.000000 0.576E-09
9 -154.1246251478 2.000000 0.700E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.959530 GB ] [ VIRT MEM : 10.659748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.830827 s ] [ CPU TIME: 23296.225376 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.157127 GB ] [ VIRT MEM : 9.656319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.937402 s ] [ CPU TIME: 23301.190420 s ] <<<<< ..
* Energy of state 1 -154.1246251477545
* S^2 of state 1 1.999999980394497
* Saved determinants 897585
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.159500 GB ] [ VIRT MEM : 9.656319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 352.428305 s ] [ CPU TIME: 23477.284186 s ] <<<<< ..
* Number of generators 854639
.. >>>>> [ RES MEM : 3.159500 GB ] [ VIRT MEM : 9.656319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 352.430560 s ] [ CPU TIME: 23477.445400 s ] <<<<< ..
* Number of selectors 854639
* Number of comb teeth 100
* pt2_n_tasks_max 86
* PT2 Energy denominator -154.1246251477545
.. >>>>> [ RES MEM : 3.263691 GB ] [ VIRT MEM : 9.761330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 352.972596 s ] [ CPU TIME: 23515.834019 s ] <<<<< ..
* Number of generators 854639
.. >>>>> [ RES MEM : 3.263691 GB ] [ VIRT MEM : 9.761330 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 352.974813 s ] [ CPU TIME: 23515.991736 s ] <<<<< ..
* Number of selectors 854639
* Number of comb teeth 100
* pt2_n_tasks_max 86
* Number of tasks 910239
* Number of fragmented tasks 3870
* Number of threads for PT2 72
* Memory (Gb) 9.726662656404079
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1862549215 0.296E-03 0.3252077078 0.0123799260 54.8661
4 -154.1862692816 0.226E-03 0.3254561700 0.0123761073 56.3932
6 -154.1860265649 0.468E-03 0.3229568357 0.0123776944 69.1047
8 -154.1858353054 0.384E-03 0.3222967229 0.0123292358 72.4308
10 -154.1857044508 0.302E-03 0.3216447633 0.0123048021 77.9431
15 -154.1858520718 0.322E-03 0.3226052448 0.0123248642 82.0991
18 -154.1858640311 0.283E-03 0.3223407650 0.0123381569 83.2741
20 -154.1859476918 0.277E-03 0.3227352566 0.0123546185 94.2041
23 -154.1857977933 0.277E-03 0.3217131173 0.0123312905 96.1951
24 -154.1857412400 0.271E-03 0.3212716703 0.0123241117 101.1911
28 -154.1856639262 0.234E-03 0.3206850844 0.0123162460 103.3691
29 -154.1857533506 0.247E-03 0.3214209859 0.0123255568 106.1691
30 -154.1857618708 0.241E-03 0.3213899227 0.0123301987 108.3733
34 -154.1857335478 0.220E-03 0.3211604790 0.0123274694 112.3731
35 -154.1857629805 0.215E-03 0.3213885461 0.0123305365 117.1221
36 -154.1858087239 0.214E-03 0.3216390141 0.0123388626 120.1521
40 -154.1856691448 0.190E-03 0.3208976160 0.0123126707 130.3611
43 -154.1856443375 0.182E-03 0.3206531832 0.0123121058 134.0794
45 -154.1856577427 0.209E-03 0.3208483134 0.0123116197 140.7001
69 -154.1856030421 0.165E-03 0.3205108495 0.0123034222 145.9560
78 -154.1856567721 0.146E-03 0.3209693220 0.0123088906 147.0311
84 -154.1855778457 0.142E-03 0.3204751454 0.0122963836 148.2591
86 -154.1855840743 0.139E-03 0.3204921776 0.0122979180 153.2391
93 -154.1856243722 0.138E-03 0.3207018477 0.0123062652 166.5871
107 -154.1856066879 0.130E-03 0.3205466777 0.0123042050 168.0521
125 -154.1856027592 0.122E-03 0.3204723945 0.0123049962 169.9951
126 -154.1855956240 0.121E-03 0.3204351407 0.0123036616 173.2143
131 -154.1856131436 0.119E-03 0.3205347089 0.0123069462 174.2942
138 -154.1855935702 0.115E-03 0.3204110899 0.0123037371 183.7351
156 -154.1856536573 0.109E-03 0.3207459846 0.0123145324 186.0433
161 -154.1856852137 0.107E-03 0.3209327937 0.0123201899 188.1647
169 -154.1856965913 0.104E-03 0.3210598002 0.0123206439 190.4576
175 -154.1857165396 0.103E-03 0.3211470755 0.0123250471 192.7213
182 -154.1857093166 0.990E-04 0.3210772643 0.0123246928 198.2238
194 -154.1857373798 0.935E-04 0.3211890260 0.0123313958 200.8638
198 -154.1857257194 0.929E-04 0.3211108048 0.0123296349 203.3656
203 -154.1857349131 0.882E-04 0.3211868992 0.0123307303 206.1855
215 -154.1857219220 0.849E-04 0.3211660181 0.0123270421 208.8539
========== ================= =========== =============== =============== =================
n_d = 897585
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.745560 GB ] [ VIRT MEM : 10.275177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 565.056219 s ] [ CPU TIME: 38480.556337 s ] <<<<< ..
* Number of generators 854639
.. >>>>> [ RES MEM : 3.745560 GB ] [ VIRT MEM : 10.275177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 565.058406 s ] [ CPU TIME: 38480.714134 s ] <<<<< ..
* Number of selectors 854639
* Number of comb teeth 100
* pt2_n_tasks_max 86
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8871789378907168
Summary at N_det = 897585
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12462515
# PT2 -0.06108072 0.00008492
# rPT2 -0.06033712 0.00008389
#
# E+PT2 -154.18570587 0.00008492
# E+rPT2 -154.18496227 0.00008389
# ============ =============================
N_det = 897585
N_states = 1
N_sop = 42703
* State 1
< S^2 > = 1.99999998039450
E = -154.124625147755
Variance = 0.321073983242988
PT norm = 0.111014062903911
PT2 = -6.108072078958392E-002
rPT2 = -6.033711876697052E-002
E+PT2 = -154.185705868544 +/- 8.492262714981546E-005
E+rPT2 = -154.184962266521 +/- 8.388877167957984E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.156602159669
Vee = 149.401858150806
Vecp = 0.000000000000000E+000
T = 154.180299254064
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0659 -154.19046038
-0.0709 -154.19201302
-0.0779 -154.19285513
-0.0896 -154.19251031
-0.1127 -154.19239015
-0.1483 -154.19154052
-0.1927 -154.19108832
=========== ===================
* Number of unique beta determinants 148254
* Number of unique alpha determinants 269860
.. >>>>> [ RES MEM : 3.659039 GB ] [ VIRT MEM : 10.428699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 584.061408 s ] [ CPU TIME: 39805.097829 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1795373
* Number of threads for diagonalization 72
* Memory(Gb) 3.178362581878901
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1246251537 2.000000 0.144E-02
2 -154.1300906484 2.000001 0.181E-03
3 -154.1302670041 2.000000 0.295E-04
4 -154.1303122745 2.000000 0.397E-05
5 -154.1303229041 2.000000 0.618E-06
6 -154.1303243923 2.000000 0.707E-07
7 -154.1303245662 2.000000 0.902E-08
8 -154.1303245888 2.000000 0.126E-08
9 -154.1303245920 2.000000 0.187E-09
10 -154.1303245924 2.000000 0.278E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.193821 GB ] [ VIRT MEM : 12.280998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 774.029514 s ] [ CPU TIME: 52276.031890 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.508575 GB ] [ VIRT MEM : 10.274151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 774.239012 s ] [ CPU TIME: 52283.187273 s ] <<<<< ..
* Energy of state 1 -154.1303245924338
* S^2 of state 1 1.999999958677809
* Saved determinants 1795373
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.513832 GB ] [ VIRT MEM : 10.277493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 794.883175 s ] [ CPU TIME: 52590.922876 s ] <<<<< ..
* Number of generators 1702999
.. >>>>> [ RES MEM : 3.513832 GB ] [ VIRT MEM : 10.277493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 794.887371 s ] [ CPU TIME: 52591.220494 s ] <<<<< ..
* Number of selectors 1702999
* Number of comb teeth 100
* pt2_n_tasks_max 171
* PT2 Energy denominator -154.1303245924338
.. >>>>> [ RES MEM : 3.699833 GB ] [ VIRT MEM : 10.464321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 796.200582 s ] [ CPU TIME: 52679.156161 s ] <<<<< ..
* Number of generators 1702999
.. >>>>> [ RES MEM : 3.699833 GB ] [ VIRT MEM : 10.464321 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 796.204733 s ] [ CPU TIME: 52679.454818 s ] <<<<< ..
* Number of selectors 1702999
* Number of comb teeth 100
* pt2_n_tasks_max 171
* Number of tasks 1802655
* Number of fragmented tasks 4065
* Number of threads for PT2 72
* Memory (Gb) 10.38871252063662
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1863874732 0.515E-03 0.3041954289 0.0109271428 124.9560
4 -154.1856318766 0.966E-03 0.2995359271 0.0107973330 128.6921
5 -154.1860850475 0.861E-03 0.3013263563 0.0108985562 144.2700
6 -154.1862211055 0.700E-03 0.3022144129 0.0109230192 160.6591
7 -154.1862982232 0.587E-03 0.3029290747 0.0109280725 162.2292
8 -154.1864407706 0.526E-03 0.3036979714 0.0109518438 176.7290
9 -154.1863732074 0.513E-03 0.3028758668 0.0109538212 186.4271
10 -154.1862876387 0.463E-03 0.3021460123 0.0109461858 191.2171
14 -154.1861296392 0.379E-03 0.3009400171 0.0109287511 204.7181
20 -154.1860660219 0.355E-03 0.3006109955 0.0109145658 222.4172
27 -154.1862020783 0.313E-03 0.3010543751 0.0109506747 236.8253
28 -154.1862038618 0.302E-03 0.3011238252 0.0109499574 238.3119
30 -154.1862293440 0.287E-03 0.3012688799 0.0109548246 263.5066
37 -154.1860940954 0.256E-03 0.3005539041 0.0109268218 285.2838
58 -154.1861553003 0.188E-03 0.3009124917 0.0109375606 305.4872
80 -154.1861006722 0.157E-03 0.3006372082 0.0109269533 315.5141
82 -154.1861165840 0.154E-03 0.3007268555 0.0109299403 323.5581
92 -154.1860042013 0.150E-03 0.3000828389 0.0109093348 325.8310
97 -154.1859214195 0.147E-03 0.2995518882 0.0108964134 337.0870
105 -154.1859380175 0.142E-03 0.2996845348 0.0108984887 356.6871
118 -154.1859587893 0.137E-03 0.2998072754 0.0109025398 365.4940
131 -154.1860045936 0.125E-03 0.3000630178 0.0109107389 372.4701
144 -154.1860249547 0.116E-03 0.3000485983 0.0109180015 376.9852
149 -154.1860451080 0.113E-03 0.3001347092 0.0109227072 383.2050
157 -154.1860279261 0.108E-03 0.3000636040 0.0109187225 401.2591
158 -154.1860259144 0.107E-03 0.3000486936 0.0109184739 407.2291
175 -154.1860061564 0.102E-03 0.2999138034 0.0109154734 414.8800
218 -154.1860790427 0.974E-04 0.3001352661 0.0109336462 421.5905
228 -154.1861175093 0.954E-04 0.3003853680 0.0109398840 425.5348
229 -154.1861064741 0.956E-04 0.3003224257 0.0109378976 437.2530
234 -154.1861096891 0.945E-04 0.3003040819 0.0109396565 455.6332
258 -154.1860571283 0.892E-04 0.2999984291 0.0109303823 457.0962
287 -154.1860908115 0.860E-04 0.3002615616 0.0109347380 463.1385
290 -154.1860928417 0.860E-04 0.3002674424 0.0109353008 477.2500
========== ================= =========== =============== =============== =================
n_d = 1795373
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.390179 GB ] [ VIRT MEM : 11.254448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1279.919255 s ] [ CPU TIME: 86659.683535 s ] <<<<< ..
* Number of generators 1702999
.. >>>>> [ RES MEM : 4.390179 GB ] [ VIRT MEM : 11.254448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1279.923255 s ] [ CPU TIME: 86659.967987 s ] <<<<< ..
* Number of selectors 1702999
* Number of comb teeth 100
* pt2_n_tasks_max 171
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8969110620171076
Summary at N_det = 1795373
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13032459
# PT2 -0.05579298 0.00008677
# rPT2 -0.05518920 0.00008584
#
# E+PT2 -154.18611757 0.00008677
# E+rPT2 -154.18551379 0.00008584
# ============ =============================
N_det = 1795373
N_states = 1
N_sop = 67331
* State 1
< S^2 > = 1.99999995867781
E = -154.130324592434
Variance = 0.300394136449293
PT norm = 0.104595155582363
PT2 = -5.579297706663044E-002
rPT2 = -5.518919913889831E-002
E+PT2 = -154.186117569500 +/- 8.677456407100585E-005
E+rPT2 = -154.185513791573 +/- 8.583551099964740E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.163921361158
Vee = 149.390035519640
Vecp = 0.000000000000000E+000
T = 154.193741642040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0603 -154.19142652
-0.0659 -154.19094771
-0.0709 -154.19166490
-0.0779 -154.19233788
-0.0896 -154.19228671
-0.1127 -154.19228889
-0.1483 -154.19159090
=========== ===================
* Number of unique beta determinants 276841
* Number of unique alpha determinants 518388
.. >>>>> [ RES MEM : 3.816425 GB ] [ VIRT MEM : 11.130955 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1339.257719 s ] [ CPU TIME: 90784.359090 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3590748
* Number of threads for diagonalization 72
* Memory(Gb) 6.293585199862719
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1303245937 2.000000 0.894E-03
2 -154.1338952380 2.000000 0.812E-04
3 -154.1339950901 2.000000 0.161E-04
4 -154.1340165804 2.000000 0.138E-05
5 -154.1340206927 2.000000 0.216E-06
6 -154.1340213027 2.000000 0.374E-07
7 -154.1340213980 2.000000 0.570E-08
8 -154.1340214120 2.000000 0.101E-08
9 -154.1340214143 2.000000 0.130E-09
10 -154.1340214146 2.000000 0.218E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.039059 GB ] [ VIRT MEM : 15.991261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1923.655956 s ] [ CPU TIME: 130178.948791 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.668362 GB ] [ VIRT MEM : 11.977577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1924.025213 s ] [ CPU TIME: 130185.898643 s ] <<<<< ..
* Energy of state 1 -154.1340214145977
* S^2 of state 1 2.000000045430033
* Saved determinants 3590748
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.732014 GB ] [ VIRT MEM : 10.537594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1965.832076 s ] [ CPU TIME: 130747.830543 s ] <<<<< ..
* Number of generators 3365823
.. >>>>> [ RES MEM : 3.732014 GB ] [ VIRT MEM : 10.537594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1965.839982 s ] [ CPU TIME: 130748.391063 s ] <<<<< ..
* Number of selectors 3365823
* Number of comb teeth 100
* pt2_n_tasks_max 337
* PT2 Energy denominator -154.1340214145977
.. >>>>> [ RES MEM : 4.359810 GB ] [ VIRT MEM : 11.176777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1968.438582 s ] [ CPU TIME: 130891.323056 s ] <<<<< ..
* Number of generators 3365823
.. >>>>> [ RES MEM : 4.359810 GB ] [ VIRT MEM : 11.176777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1968.446034 s ] [ CPU TIME: 130891.330426 s ] <<<<< ..
* Number of selectors 3365823
* Number of comb teeth 100
* pt2_n_tasks_max 337
* Number of tasks 3540813
* Number of fragmented tasks 4195
* Number of threads for PT2 72
* Memory (Gb) 10.57361723933369
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1868123161 0.140E-02 0.2879318321 0.0101814554 260.9261
4 -154.1865847399 0.993E-03 0.2880438150 0.0100966569 290.3796
5 -154.1870276099 0.893E-03 0.2902957663 0.0101786032 331.7886
6 -154.1867863463 0.717E-03 0.2885868695 0.0101443856 373.2879
7 -154.1871611607 0.698E-03 0.2906105361 0.0102129730 379.6904
8 -154.1870123182 0.610E-03 0.2895630260 0.0101955725 390.5814
9 -154.1867536893 0.606E-03 0.2880014022 0.0101542335 443.9400
14 -154.1866010499 0.450E-03 0.2869982780 0.0101320873 456.4656
15 -154.1864709914 0.467E-03 0.2862946712 0.0101059306 499.8036
20 -154.1863621039 0.372E-03 0.2859082430 0.0100781273 520.8902
24 -154.1864518125 0.327E-03 0.2866042942 0.0100888870 560.9878
27 -154.1864414955 0.326E-03 0.2863778536 0.0100933128 577.0096
28 -154.1864640407 0.311E-03 0.2864075071 0.0101005666 582.6962
29 -154.1865207709 0.303E-03 0.2867307845 0.0101111472 602.9676
32 -154.1865609799 0.280E-03 0.2869248145 0.0101197079 615.2696
34 -154.1864895005 0.255E-03 0.2863174225 0.0101147404 619.9280
37 -154.1865471645 0.253E-03 0.2867835648 0.0101209422 626.1922
38 -154.1865626962 0.247E-03 0.2870164996 0.0101195829 643.1350
41 -154.1866537967 0.256E-03 0.2874104438 0.0101390383 667.7586
43 -154.1867283756 0.261E-03 0.2878222503 0.0101537493 683.8366
71 -154.1866813240 0.190E-03 0.2875153683 0.0101479132 694.3991
77 -154.1866274791 0.179E-03 0.2872127624 0.0101380624 707.1554
82 -154.1865477911 0.174E-03 0.2868028736 0.0101228650 721.7436
86 -154.1865391401 0.167E-03 0.2867419378 0.0101220738 726.7866
87 -154.1865543864 0.166E-03 0.2868270870 0.0101248042 730.5265
90 -154.1865426424 0.161E-03 0.2867538654 0.0101225035 739.5453
93 -154.1865818026 0.162E-03 0.2869462668 0.0101304449 761.2788
109 -154.1865856073 0.154E-03 0.2868780635 0.0101328230 766.0526
110 -154.1865784363 0.152E-03 0.2868784408 0.0101305685 768.4086
113 -154.1865441229 0.154E-03 0.2866918292 0.0101242658 792.5286
124 -154.1865594822 0.150E-03 0.2867397211 0.0101281599 793.9176
125 -154.1865444638 0.149E-03 0.2866775650 0.0101248340 797.7627
126 -154.1865444255 0.145E-03 0.2866920356 0.0101243533 812.3390
135 -154.1865883110 0.141E-03 0.2869602510 0.0101318090 816.5466
136 -154.1865886916 0.140E-03 0.2869664470 0.0101316457 822.3156
143 -154.1866039530 0.136E-03 0.2870880001 0.0101338500 830.9706
147 -154.1866083841 0.136E-03 0.2871304775 0.0101343134 834.8366
156 -154.1866137151 0.129E-03 0.2872439987 0.0101330426 853.4797
167 -154.1866445937 0.124E-03 0.2874041464 0.0101391293 871.8270
170 -154.1866315112 0.123E-03 0.2873199893 0.0101371284 884.8525
179 -154.1866613461 0.118E-03 0.2875360106 0.0101411229 886.0606
182 -154.1866685052 0.117E-03 0.2875639521 0.0101427630 891.7996
188 -154.1867045295 0.110E-03 0.2877533747 0.0101496515 893.1341
193 -154.1866969764 0.108E-03 0.2877347034 0.0101476611 895.1746
194 -154.1866899096 0.108E-03 0.2877009193 0.0101461805 897.4096
197 -154.1866452228 0.104E-03 0.2874580027 0.0101375738 901.2254
198 -154.1866502167 0.104E-03 0.2874747233 0.0101387841 912.7040
201 -154.1866691471 0.104E-03 0.2875848282 0.0101422596 922.2726
222 -154.1866522277 0.957E-04 0.2874399582 0.0101409129 936.1157
229 -154.1866264699 0.934E-04 0.2873409243 0.0101349913 938.1930
232 -154.1866297514 0.933E-04 0.2873520935 0.0101359337 950.8707
244 -154.1866015075 0.890E-04 0.2872180672 0.0101301443 957.3140
263 -154.1866087556 0.882E-04 0.2872688569 0.0101311651 961.8108
========== ================= =========== =============== =============== =================
n_d = 3590748
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.367447 GB ] [ VIRT MEM : 12.554043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2942.583443 s ] [ CPU TIME: 198896.898382 s ] <<<<< ..
* Number of generators 3365823
.. >>>>> [ RES MEM : 5.367447 GB ] [ VIRT MEM : 12.554043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2942.590870 s ] [ CPU TIME: 198896.905734 s ] <<<<< ..
* Number of selectors 3365823
* Number of comb teeth 100
* pt2_n_tasks_max 337
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9028592933998055
Summary at N_det = 3590748
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13402141
# PT2 -0.05258734 0.00008823
# rPT2 -0.05205991 0.00008735
#
# E+PT2 -154.18660876 0.00008823
# E+rPT2 -154.18608133 0.00008735
# ============ =============================
N_det = 3590748
N_states = 1
N_sop = 104980
* State 1
< S^2 > = 2.00000004543003
E = -154.134021414598
Variance = 0.287268856858057
PT norm = 0.100653689057916
PT2 = -5.258734100051318E-002
rPT2 = -5.205991342145712E-002
E+PT2 = -154.186608755598 +/- 8.823230342383645E-005
E+rPT2 = -154.186081328019 +/- 8.734737276744673E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.165644786836
Vee = 149.380238210447
Vecp = 0.000000000000000E+000
T = 154.201565554747
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0552 -154.19552307
-0.0603 -154.19291613
-0.0659 -154.19192850
-0.0709 -154.19214137
-0.0779 -154.19250409
-0.0896 -154.19240594
-0.1127 -154.19235884
=========== ===================
* Number of unique beta determinants 480106
* Number of unique alpha determinants 930623
.. >>>>> [ RES MEM : 5.521416 GB ] [ VIRT MEM : 13.630936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3169.273710 s ] [ CPU TIME: 214680.142817 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 7181565
* Number of threads for diagonalization 72
* Memory(Gb) 12.27354489266872
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1340214168 2.000000 0.659E-03
2 -154.1368818518 2.000000 0.476E-04
3 -154.1369420843 2.000000 0.922E-05
4 -154.1369526569 2.000000 0.416E-06
5 -154.1369537817 2.000000 0.658E-07
6 -154.1369539419 2.000000 0.104E-07
7 -154.1369539702 2.000000 0.166E-08
8 -154.1369539748 2.000000 0.278E-09
9 -154.1369539756 2.000000 0.498E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.653126 GB ] [ VIRT MEM : 22.355854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5166.171713 s ] [ CPU TIME: 353712.027523 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.018345 GB ] [ VIRT MEM : 14.115116 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5166.816845 s ] [ CPU TIME: 353719.277733 s ] <<<<< ..
* Energy of state 1 -154.1369539756160
* S^2 of state 1 2.000000032925565
* Saved determinants 7181565
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.890358 GB ] [ VIRT MEM : 12.388035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5248.300755 s ] [ CPU TIME: 354695.249996 s ] <<<<< ..
* Number of generators 6684194
.. >>>>> [ RES MEM : 5.890358 GB ] [ VIRT MEM : 12.388035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5248.316050 s ] [ CPU TIME: 354696.333808 s ] <<<<< ..
* Number of selectors 6684194
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1369539756160
.. >>>>> [ RES MEM : 6.985954 GB ] [ VIRT MEM : 13.490093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5253.469357 s ] [ CPU TIME: 354940.725327 s ] <<<<< ..
* Number of generators 6684194
.. >>>>> [ RES MEM : 6.985954 GB ] [ VIRT MEM : 13.490093 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5253.483882 s ] [ CPU TIME: 354940.739761 s ] <<<<< ..
* Number of selectors 6684194
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 6893337
* Number of fragmented tasks 4261
* Number of threads for PT2 72
* Memory (Gb) 10.93378313772380
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1866936926 0.838E-03 0.2764456251 0.0094166068 423.6977
4 -154.1867448532 0.606E-03 0.2774138912 0.0094081140 499.9951
5 -154.1872075049 0.614E-03 0.2800101990 0.0094942121 559.6390
6 -154.1869292967 0.543E-03 0.2783725830 0.0094455541 607.2214
7 -154.1871953773 0.557E-03 0.2797220368 0.0094976517 633.7991
8 -154.1873999299 0.509E-03 0.2804814975 0.0095496846 659.6860
9 -154.1870708941 0.593E-03 0.2784203984 0.0094970753 747.1992
12 -154.1870818541 0.475E-03 0.2777489777 0.0095204434 772.6440
14 -154.1867151344 0.532E-03 0.2754572059 0.0094605337 787.5670
15 -154.1867492247 0.496E-03 0.2757085270 0.0094661339 812.5591
18 -154.1867977047 0.441E-03 0.2753786026 0.0094939627 824.5850
19 -154.1867910566 0.419E-03 0.2751093188 0.0094997608 874.0366
20 -154.1867578486 0.398E-03 0.2749925829 0.0094916279 913.0640
23 -154.1867729626 0.354E-03 0.2749092547 0.0094985772 920.0144
25 -154.1866581152 0.342E-03 0.2743240304 0.0094754739 942.7300
27 -154.1865436433 0.332E-03 0.2737104064 0.0094525575 1027.1120
30 -154.1867579821 0.342E-03 0.2747793609 0.0094960705 1053.6192
33 -154.1868656617 0.303E-03 0.2754377995 0.0095144198 1067.6450
34 -154.1867731361 0.314E-03 0.2749499445 0.0094965035 1087.2821
36 -154.1867445657 0.301E-03 0.2749115387 0.0094880279 1100.2274
39 -154.1867027204 0.283E-03 0.2747021530 0.0094808771 1136.5857
45 -154.1868370522 0.268E-03 0.2756018942 0.0095006102 1162.3438
50 -154.1868891174 0.245E-03 0.2759743470 0.0095076502 1173.3806
55 -154.1868943323 0.230E-03 0.2759601426 0.0095095618 1175.6472
59 -154.1868665026 0.225E-03 0.2757842844 0.0095052035 1186.5455
61 -154.1868392804 0.219E-03 0.2756032155 0.0095006091 1197.7918
63 -154.1868589726 0.212E-03 0.2756634891 0.0095057720 1217.7434
65 -154.1868389159 0.206E-03 0.2755349219 0.0095028735 1220.2658
67 -154.1868394385 0.202E-03 0.2755467630 0.0095029068 1236.7810
74 -154.1870936263 0.213E-03 0.2769591023 0.0095493308 1256.8783
77 -154.1870512388 0.206E-03 0.2767305870 0.0095409809 1266.7930
81 -154.1870002565 0.198E-03 0.2764874642 0.0095303823 1272.7430
82 -154.1870224479 0.197E-03 0.2766224121 0.0095340212 1288.8881
84 -154.1870027289 0.196E-03 0.2765036498 0.0095304479 1296.0216
89 -154.1869588998 0.189E-03 0.2761862865 0.0095246193 1300.6002
91 -154.1869573574 0.188E-03 0.2761989435 0.0095239278 1318.8044
93 -154.1870068761 0.188E-03 0.2765055086 0.0095321345 1321.2735
96 -154.1870150711 0.185E-03 0.2765191186 0.0095341859 1326.5849
97 -154.1869977202 0.184E-03 0.2764116469 0.0095312857 1336.8180
101 -154.1869196231 0.181E-03 0.2759463986 0.0095176640 1341.5567
104 -154.1868597896 0.179E-03 0.2755846464 0.0095073208 1351.7667
105 -154.1868810582 0.178E-03 0.2757070019 0.0095111392 1375.3231
114 -154.1869473217 0.178E-03 0.2760526875 0.0095237180 1389.6996
122 -154.1869197634 0.171E-03 0.2759111709 0.0095186039 1405.9259
124 -154.1869170352 0.169E-03 0.2758966907 0.0095179213 1422.6098
126 -154.1869131718 0.168E-03 0.2758669293 0.0095173081 1424.3995
128 -154.1869497204 0.165E-03 0.2761149290 0.0095227100 1434.3288
131 -154.1869611918 0.164E-03 0.2761777652 0.0095246984 1438.0011
137 -154.1869331895 0.159E-03 0.2759797699 0.0095208912 1454.2580
138 -154.1869194948 0.159E-03 0.2759170942 0.0095180728 1473.3477
147 -154.1869734949 0.156E-03 0.2762209734 0.0095278906 1501.4960
154 -154.1869602618 0.150E-03 0.2760964685 0.0095269390 1514.4754
155 -154.1869326415 0.148E-03 0.2759465876 0.0095218075 1526.1064
161 -154.1868893648 0.146E-03 0.2757150766 0.0095136409 1553.3436
172 -154.1868926278 0.139E-03 0.2756679914 0.0095156461 1578.9497
182 -154.1868880833 0.133E-03 0.2756364188 0.0095148552 1599.2550
193 -154.1868552121 0.127E-03 0.2754315491 0.0095093233 1611.7080
198 -154.1868399971 0.125E-03 0.2753575860 0.0095063805 1621.5401
211 -154.1868370381 0.117E-03 0.2753753945 0.0095050775 1631.1749
216 -154.1868328161 0.116E-03 0.2753391000 0.0095047052 1642.3654
218 -154.1868395640 0.116E-03 0.2753700668 0.0095061218 1645.9011
226 -154.1868314170 0.113E-03 0.2752905268 0.0095058415 1647.6590
227 -154.1868261764 0.113E-03 0.2752602202 0.0095049381 1655.1630
228 -154.1868371851 0.113E-03 0.2753018070 0.0095075843 1673.4837
232 -154.1868320345 0.111E-03 0.2752479580 0.0095074782 1678.9802
245 -154.1868334117 0.108E-03 0.2752190114 0.0095088350 1680.1751
247 -154.1868163730 0.108E-03 0.2751307358 0.0095055885 1683.6345
251 -154.1868193754 0.106E-03 0.2751374337 0.0095062731 1688.1049
257 -154.1868044800 0.104E-03 0.2750439801 0.0095038913 1697.0535
259 -154.1868131903 0.104E-03 0.2750897702 0.0095055826 1699.7200
260 -154.1868179934 0.103E-03 0.2751181451 0.0095064643 1710.4420
264 -154.1868277823 0.103E-03 0.2751864944 0.0095078828 1715.0960
268 -154.1868520056 0.103E-03 0.2753483077 0.0095116016 1722.2080
270 -154.1868647936 0.104E-03 0.2754141100 0.0095140356 1728.4104
272 -154.1868642441 0.104E-03 0.2754058435 0.0095140236 1740.1436
284 -154.1868322889 0.998E-04 0.2751694929 0.0095097677 1755.4083
294 -154.1868542678 0.977E-04 0.2752919767 0.0095137641 1760.5457
295 -154.1868597811 0.975E-04 0.2753322187 0.0095145254 1781.5638
328 -154.1868308132 0.905E-04 0.2751156688 0.0095107660 1799.1137
342 -154.1868518753 0.890E-04 0.2752583384 0.0095139231 1802.4260
346 -154.1868529754 0.881E-04 0.2752644602 0.0095141619 1807.6382
350 -154.1868375783 0.854E-04 0.2751640976 0.0095115894 1817.2604
371 -154.1868114815 0.818E-04 0.2750072024 0.0095071264 1824.9699
========== ================= =========== =============== =============== =================
n_d = 7181565
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.280731 GB ] [ VIRT MEM : 13.986687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7104.550227 s ] [ CPU TIME: 483376.888047 s ] <<<<< ..
* Number of generators 6684194
.. >>>>> [ RES MEM : 7.280731 GB ] [ VIRT MEM : 13.986687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7104.564814 s ] [ CPU TIME: 483376.902538 s ] <<<<< ..
* Number of selectors 6684194
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9078849263841379
Summary at N_det = 7181565
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13695398
# PT2 -0.04986044 0.00008130
# rPT2 -0.04939083 0.00008053
#
# E+PT2 -154.18681441 0.00008130
# E+rPT2 -154.18634481 0.00008053
# ============ =============================
N_det = 7181565
N_states = 1
N_sop = 165735
* State 1
< S^2 > = 2.00000003292557
E = -154.136953975616
Variance = 0.275013764131483
PT norm = 9.750869274431601E-002
PT2 = -4.986043829656853E-002
rPT2 = -4.939083296529297E-002
E+PT2 = -154.186814413913 +/- 8.129760439090801E-005
E+rPT2 = -154.186344808581 +/- 8.053191139369003E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.164880053519
Vee = 149.370930029861
Vecp = 0.000000000000000E+000
T = 154.207176440997
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0521 -154.19122047
-0.0552 -154.19351975
-0.0603 -154.19278447
-0.0659 -154.19209172
-0.0709 -154.19221134
-0.0779 -154.19248401
-0.0896 -154.19240841
=========== ===================
* Number of unique beta determinants 771134
* Number of unique alpha determinants 1570444
.. >>>>> [ RES MEM : 8.868046 GB ] [ VIRT MEM : 18.228638 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8032.047682 s ] [ CPU TIME: 548217.345410 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 14363178
* Number of threads for diagonalization 72
* Memory(Gb) 23.68795462325215
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1369539763 2.000000 0.813E-03
2 -154.1406778961 2.000000 0.747E-04
3 -154.1407545052 2.000000 0.106E-04
4 -154.1407678933 2.000000 0.493E-06
5 -154.1407692229 2.000000 0.910E-07
6 -154.1407694331 2.000000 0.127E-07
7 -154.1407694692 2.000000 0.209E-08
8 -154.1407694750 2.000000 0.357E-09
9 -154.1407694761 2.000000 0.688E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.459316 GB ] [ VIRT MEM : 35.031399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16303.930335 s ] [ CPU TIME: 1124953.115180 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.189629 GB ] [ VIRT MEM : 18.550915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16305.182059 s ] [ CPU TIME: 1124960.002806 s ] <<<<< ..
* Energy of state 1 -154.1407694760511
* S^2 of state 1 2.000000041212635
* Saved determinants 14363178
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.761730 GB ] [ VIRT MEM : 15.009747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16470.695438 s ] [ CPU TIME: 1127012.404967 s ] <<<<< ..
* Number of generators 13388164
.. >>>>> [ RES MEM : 8.761730 GB ] [ VIRT MEM : 15.009747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16470.724685 s ] [ CPU TIME: 1127014.506264 s ] <<<<< ..
* Number of selectors 13388164
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1407694760511
.. >>>>> [ RES MEM : 11.015903 GB ] [ VIRT MEM : 17.289047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16481.892016 s ] [ CPU TIME: 1127541.205298 s ] <<<<< ..
* Number of generators 13388164
.. >>>>> [ RES MEM : 11.015903 GB ] [ VIRT MEM : 17.289047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16481.920025 s ] [ CPU TIME: 1127541.233184 s ] <<<<< ..
* Number of selectors 13388164
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 13597865
* Number of fragmented tasks 4311
* Number of threads for PT2 72
* Memory (Gb) 11.65041768655181
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1876797610 0.153E-03 0.2637376362 0.0087820944 717.8299
4 -154.1867565426 0.924E-03 0.2573294924 0.0086518841 829.9982
5 -154.1873266452 0.940E-03 0.2607773049 0.0087508931 928.0439
6 -154.1878200331 0.899E-03 0.2624389425 0.0088783030 1035.5819
7 -154.1878387386 0.771E-03 0.2631115887 0.0088623648 1078.8565
8 -154.1875830957 0.668E-03 0.2615508441 0.0088214518 1218.6634
9 -154.1875640879 0.558E-03 0.2614128183 0.0088168617 1279.2195
10 -154.1874171704 0.518E-03 0.2604977637 0.0087912851 1283.7202
11 -154.1875194945 0.431E-03 0.2611558920 0.0088081056 1300.2187
12 -154.1876558219 0.378E-03 0.2619028608 0.0088319815 1362.1386
14 -154.1875401665 0.370E-03 0.2615532678 0.0088020381 1392.1489
15 -154.1874225639 0.353E-03 0.2607820027 0.0087848834 1448.7559
18 -154.1874220639 0.348E-03 0.2607548825 0.0087832052 1490.3230
19 -154.1873184849 0.332E-03 0.2601946116 0.0087626886 1547.9570
20 -154.1871839704 0.343E-03 0.2593561935 0.0087403644 1583.5382
22 -154.1871838378 0.315E-03 0.2591373933 0.0087453878 1595.5084
23 -154.1871885280 0.302E-03 0.2591689005 0.0087457597 1607.2040
24 -154.1872170954 0.290E-03 0.2593189546 0.0087517908 1654.8973
27 -154.1872258093 0.299E-03 0.2591798234 0.0087576789 1732.0629
28 -154.1872393747 0.294E-03 0.2592004049 0.0087619139 1786.3705
29 -154.1871548474 0.296E-03 0.2585673445 0.0087518680 1790.1054
30 -154.1870672829 0.298E-03 0.2580537281 0.0087368867 1830.7541
32 -154.1870093009 0.284E-03 0.2577639262 0.0087256468 1856.8110
34 -154.1870938497 0.295E-03 0.2582444174 0.0087412174 1927.0155
37 -154.1870527597 0.280E-03 0.2580672170 0.0087331522 1929.3915
40 -154.1870199134 0.260E-03 0.2579028480 0.0087269883 1934.5085
41 -154.1869737153 0.258E-03 0.2576574289 0.0087178164 1985.4046
43 -154.1870741609 0.254E-03 0.2582931997 0.0087341080 1988.1801
45 -154.1869582805 0.262E-03 0.2575473359 0.0087160191 2030.3234
47 -154.1869060033 0.254E-03 0.2572691610 0.0087070395 2042.6308
48 -154.1869146754 0.249E-03 0.2573249195 0.0087083141 2048.1759
50 -154.1868593283 0.240E-03 0.2569889079 0.0086988392 2079.9387
52 -154.1867315118 0.245E-03 0.2561933984 0.0086779384 2099.1108
53 -154.1867293006 0.237E-03 0.2561429030 0.0086789794 2101.1759
55 -154.1867243174 0.230E-03 0.2561195985 0.0086781260 2105.7662
58 -154.1867938450 0.222E-03 0.2564829499 0.0086917180 2107.6403
60 -154.1867889416 0.216E-03 0.2564358098 0.0086912124 2121.1551
61 -154.1867868233 0.212E-03 0.2563648854 0.0086926614 2125.2918
62 -154.1868446065 0.215E-03 0.2567161192 0.0087022679 2181.0516
71 -154.1868634294 0.196E-03 0.2568494054 0.0087051036 2205.2726
73 -154.1868928704 0.196E-03 0.2569054910 0.0087133847 2211.6906
75 -154.1868974157 0.190E-03 0.2569650640 0.0087128717 2218.1604
76 -154.1869123858 0.188E-03 0.2570463491 0.0087158176 2232.6333
77 -154.1868829994 0.188E-03 0.2568829158 0.0087103567 2245.6510
78 -154.1869000844 0.186E-03 0.2569907061 0.0087130867 2281.5267
80 -154.1869423795 0.182E-03 0.2572770135 0.0087194561 2282.7575
81 -154.1869526186 0.180E-03 0.2573526702 0.0087207863 2285.0929
84 -154.1869457315 0.173E-03 0.2573046142 0.0087197955 2316.2084
87 -154.1869619702 0.168E-03 0.2573949965 0.0087227838 2347.9410
91 -154.1869631188 0.162E-03 0.2574120093 0.0087229398 2360.7700
93 -154.1870258350 0.166E-03 0.2577568029 0.0087345407 2383.6568
103 -154.1870890111 0.161E-03 0.2580318462 0.0087483784 2408.0555
104 -154.1870817160 0.160E-03 0.2579862317 0.0087472145 2447.2527
105 -154.1870906011 0.159E-03 0.2580383005 0.0087488879 2467.0312
114 -154.1870458762 0.146E-03 0.2577275457 0.0087426040 2469.4233
115 -154.1870598092 0.145E-03 0.2577867647 0.0087456728 2488.3661
123 -154.1870694781 0.138E-03 0.2578897805 0.0087462215 2537.7031
125 -154.1870890523 0.138E-03 0.2579849757 0.0087500605 2548.3487
128 -154.1871342070 0.138E-03 0.2582419856 0.0087581089 2584.2772
134 -154.1871327581 0.134E-03 0.2582663405 0.0087568903 2594.6288
136 -154.1871473527 0.135E-03 0.2583776380 0.0087589706 2603.2330
137 -154.1871403098 0.135E-03 0.2583444192 0.0087575923 2604.7680
141 -154.1871564583 0.133E-03 0.2584685738 0.0087595361 2625.3927
143 -154.1871801237 0.132E-03 0.2585813626 0.0087643014 2640.6558
149 -154.1871925650 0.128E-03 0.2587017634 0.0087654241 2678.9984
153 -154.1871342076 0.126E-03 0.2583716850 0.0087547950 2692.6227
154 -154.1871437596 0.126E-03 0.2584096314 0.0087569134 2705.3102
156 -154.1871662986 0.125E-03 0.2585300275 0.0087613999 2707.2823
159 -154.1871495453 0.124E-03 0.2583878775 0.0087596966 2724.2272
163 -154.1871584945 0.122E-03 0.2584425043 0.0087611258 2728.1389
165 -154.1871599244 0.121E-03 0.2584546286 0.0087612312 2749.8621
168 -154.1871519845 0.120E-03 0.2584144225 0.0087595996 2761.6722
169 -154.1871527521 0.119E-03 0.2584266657 0.0087594586 2765.4649
170 -154.1871576328 0.118E-03 0.2584629873 0.0087599013 2779.2750
171 -154.1871506720 0.117E-03 0.2584104039 0.0087589673 2786.1314
172 -154.1871430468 0.117E-03 0.2583610932 0.0087577135 2796.3848
176 -154.1871701216 0.117E-03 0.2585329769 0.0087620249 2801.2682
177 -154.1871783494 0.116E-03 0.2585720416 0.0087636710 2813.7199
181 -154.1871847278 0.114E-03 0.2586119195 0.0087648657 2833.6820
188 -154.1871979343 0.109E-03 0.2586637030 0.0087679744 2850.4490
190 -154.1871986167 0.110E-03 0.2586661764 0.0087682757 2874.5699
194 -154.1871724165 0.110E-03 0.2585172043 0.0087635788 2880.9700
197 -154.1871546537 0.108E-03 0.2584072164 0.0087606106 2903.8980
201 -154.1871806700 0.108E-03 0.2585303842 0.0087660120 2921.6859
207 -154.1871929669 0.107E-03 0.2585890420 0.0087686990 2926.5581
210 -154.1871940426 0.106E-03 0.2585964075 0.0087689067 2927.7640
216 -154.1871556211 0.103E-03 0.2583427928 0.0087628074 2953.3314
220 -154.1871317545 0.103E-03 0.2581988190 0.0087587774 2968.5401
221 -154.1871236243 0.103E-03 0.2581564581 0.0087572503 2974.7178
228 -154.1871250957 0.101E-03 0.2581815983 0.0087571623 2976.6058
231 -154.1871126784 0.100E-03 0.2580897585 0.0087554485 2988.1952
235 -154.1871172791 0.100E-03 0.2581072773 0.0087564076 3004.5861
242 -154.1871061761 0.981E-04 0.2580591412 0.0087538191 3006.6430
248 -154.1871026096 0.972E-04 0.2580421600 0.0087531025 3019.5225
250 -154.1871150509 0.970E-04 0.2581259200 0.0087550451 3033.1413
251 -154.1871106395 0.967E-04 0.2581048979 0.0087541644 3040.9774
255 -154.1871243119 0.963E-04 0.2581615792 0.0087571751 3047.9413
257 -154.1871131439 0.962E-04 0.2581136083 0.0087547965 3063.9300
266 -154.1870892389 0.947E-04 0.2579748886 0.0087504676 3082.4219
267 -154.1870849619 0.945E-04 0.2579513316 0.0087496838 3087.1194
272 -154.1870777673 0.929E-04 0.2579243179 0.0087480012 3117.1579
290 -154.1870436195 0.904E-04 0.2577380529 0.0087417859 3118.8530
291 -154.1870460682 0.901E-04 0.2577567612 0.0087421351 3159.1329
312 -154.1870365631 0.863E-04 0.2577351261 0.0087394608 3164.7234
313 -154.1870399606 0.861E-04 0.2577561365 0.0087399896 3168.0316
322 -154.1870452469 0.838E-04 0.2577311064 0.0087423708 3172.5855
328 -154.1870585849 0.843E-04 0.2578211974 0.0087443855 3180.0635
========== ================= =========== =============== =============== =================
n_d = 14363178
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.899632 GB ] [ VIRT MEM : 19.188877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19715.093753 s ] [ CPU TIME: 1348899.273084 s ] <<<<< ..
* Number of generators 13388164
.. >>>>> [ RES MEM : 12.899632 GB ] [ VIRT MEM : 19.188877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19715.122716 s ] [ CPU TIME: 1348899.301930 s ] <<<<< ..
* Number of selectors 13388164
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9144679289865670
Summary at N_det = 14363178
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14076948
# PT2 -0.04628911 0.00008434
# rPT2 -0.04588785 0.00008361
#
# E+PT2 -154.18705858 0.00008434
# E+rPT2 -154.18665732 0.00008361
# ============ =============================
N_det = 14363178
N_states = 1
N_sop = 291665
* State 1
< S^2 > = 2.00000004121263
E = -154.140769476051
Variance = 0.257821197402484
PT norm = 9.351141885365133E-002
PT2 = -4.628910879963326E-002
rPT2 = -4.588784777097654E-002
E+PT2 = -154.187058584851 +/- 8.433896504140965E-005
E+rPT2 = -154.186657323822 +/- 8.360786563712326E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.165233739755
Vee = 149.359743295784
Vecp = 0.000000000000000E+000
T = 154.214901360875
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0494 -154.19075116
-0.0521 -154.19093426
-0.0552 -154.19225050
-0.0603 -154.19230566
-0.0659 -154.19196390
-0.0709 -154.19209178
-0.0779 -154.19234289
=========== ===================
* Number of unique beta determinants 1185965
* Number of unique alpha determinants 2560198
.. >>>>> [ RES MEM : 15.636162 GB ] [ VIRT MEM : 26.918667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23561.729514 s ] [ CPU TIME: 1617089.850395 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 28726402
* Number of threads for diagonalization 72
* Memory(Gb) 45.66039728745818
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1407694767 2.000000 0.112E-02
2 -154.1460326031 2.000000 0.141E-03
3 -154.1461626965 2.000000 0.166E-04
4 -154.1461855540 2.000000 0.917E-06
5 -154.1461881771 2.000000 0.186E-06
6 -154.1461886563 2.000000 0.316E-07
7 -154.1461887441 2.000000 0.532E-08
8 -154.1461887586 2.000000 0.893E-09
9 -154.1461887611 2.000000 0.163E-09
10 -154.1461887616 2.000000 0.298E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.463894 GB ] [ VIRT MEM : 59.879620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62142.410495 s ] [ CPU TIME: 4302374.746427 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.426319 GB ] [ VIRT MEM : 26.704308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62145.099225 s ] [ CPU TIME: 4302383.673522 s ] <<<<< ..
* Energy of state 1 -154.1461887616066
* S^2 of state 1 2.000000040035177
* Saved determinants 28726402
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.166931 GB ] [ VIRT MEM : 21.425106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62477.829168 s ] [ CPU TIME: 4306245.161411 s ] <<<<< ..
* Number of generators 26956337
.. >>>>> [ RES MEM : 15.166931 GB ] [ VIRT MEM : 21.425106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62477.889844 s ] [ CPU TIME: 4306249.520098 s ] <<<<< ..
* Number of selectors 26956337
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1461887616066
.. >>>>> [ RES MEM : 19.802082 GB ] [ VIRT MEM : 26.104137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62498.514457 s ] [ CPU TIME: 4307065.157003 s ] <<<<< ..
* Number of generators 26956337
.. >>>>> [ RES MEM : 19.802082 GB ] [ VIRT MEM : 26.104137 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 62498.572063 s ] [ CPU TIME: 4307065.214414 s ] <<<<< ..
* Number of selectors 26956337
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 27168323
* Number of fragmented tasks 4390
* Number of threads for PT2 72
* Memory (Gb) 13.08802620317787
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1860102956 0.129E-02 0.2241698955 0.0074445297 1130.6048
4 -154.1871593214 0.161E-02 0.2307364855 0.0076552815 1346.7708
5 -154.1870975620 0.121E-02 0.2302442296 0.0076480360 1425.5588
6 -154.1863519131 0.128E-02 0.2262589715 0.0075079438 1633.8025
7 -154.1866018826 0.105E-02 0.2280403743 0.0075448116 1780.5766
8 -154.1869161100 0.915E-03 0.2298948931 0.0075984058 1929.5957
9 -154.1870027201 0.776E-03 0.2306746710 0.0076063629 2062.3568
11 -154.1869849192 0.640E-03 0.2302199750 0.0076139138 2099.1012
12 -154.1871426781 0.602E-03 0.2310735336 0.0076419025 2196.8880
14 -154.1869648290 0.576E-03 0.2297815094 0.0076198265 2250.0510
15 -154.1870131532 0.538E-03 0.2299475676 0.0076329094 2359.9997
19 -154.1870232252 0.429E-03 0.2302229004 0.0076286093 2519.2597
20 -154.1873881984 0.549E-03 0.2326347101 0.0076852147 2543.0601
22 -154.1875407816 0.516E-03 0.2334777732 0.0077137641 2623.7977
25 -154.1874967270 0.474E-03 0.2332655530 0.0077048145 2638.6887
26 -154.1875687441 0.461E-03 0.2335813468 0.0077204305 2664.1163
27 -154.1875469018 0.444E-03 0.2333712291 0.0077184826 2807.9527
28 -154.1875917112 0.429E-03 0.2336444567 0.0077270845 2866.9509
29 -154.1875353062 0.412E-03 0.2332064825 0.0077197222 2960.3098
30 -154.1875102932 0.398E-03 0.2331392244 0.0077126817 2970.1937
32 -154.1875375781 0.376E-03 0.2333898607 0.0077149547 3034.3628
33 -154.1875524332 0.361E-03 0.2334863249 0.0077170161 3072.4138
35 -154.1875478710 0.365E-03 0.2334754639 0.0077150573 3124.8963
36 -154.1875861696 0.352E-03 0.2336504454 0.0077229364 3213.5878
38 -154.1875513705 0.335E-03 0.2334804699 0.0077149766 3229.3528
39 -154.1875036184 0.329E-03 0.2332251090 0.0077049223 3261.9430
41 -154.1875366538 0.314E-03 0.2334267297 0.0077099783 3287.5675
43 -154.1874383875 0.308E-03 0.2327639231 0.0076964978 3290.7551
44 -154.1874100113 0.302E-03 0.2326153527 0.0076908221 3336.8487
45 -154.1873727786 0.287E-03 0.2324152420 0.0076838093 3357.3017
48 -154.1872938903 0.281E-03 0.2319747384 0.0076695934 3370.4046
49 -154.1872605062 0.277E-03 0.2318158068 0.0076627236 3394.8281
50 -154.1873091755 0.276E-03 0.2320824019 0.0076716382 3417.1149
51 -154.1872836680 0.267E-03 0.2319443187 0.0076669417 3448.2682
52 -154.1873243864 0.265E-03 0.2321282375 0.0076755903 3456.0938
53 -154.1873168819 0.260E-03 0.2320773200 0.0076746460 3461.6269
54 -154.1872691641 0.257E-03 0.2318318080 0.0076656039 3478.1102
55 -154.1873391314 0.262E-03 0.2322706406 0.0076772355 3526.4079
58 -154.1873638569 0.251E-03 0.2324241974 0.0076814113 3533.7322
61 -154.1874625384 0.253E-03 0.2330325060 0.0076983753 3565.2738
63 -154.1874892951 0.245E-03 0.2331709105 0.0077036766 3586.0737
67 -154.1874798048 0.232E-03 0.2330985804 0.0077023564 3599.9701
69 -154.1874194200 0.229E-03 0.2327886712 0.0076906085 3602.3051
71 -154.1875010547 0.226E-03 0.2332862377 0.0077047096 3613.0554
73 -154.1874961944 0.221E-03 0.2332803890 0.0077034105 3658.3990
75 -154.1875379975 0.219E-03 0.2335590131 0.0077102279 3684.5130
76 -154.1875768217 0.219E-03 0.2337983308 0.0077167507 3695.7998
77 -154.1875737377 0.216E-03 0.2337570307 0.0077169256 3719.9347
78 -154.1875883225 0.214E-03 0.2338274910 0.0077198297 3747.4708
80 -154.1876041945 0.208E-03 0.2338970957 0.0077234902 3750.4845
81 -154.1876577192 0.212E-03 0.2342034642 0.0077331175 3768.9900
82 -154.1876588458 0.210E-03 0.2342347973 0.0077325830 3785.5845
84 -154.1876691126 0.205E-03 0.2343233821 0.0077332054 3827.3300
86 -154.1876657192 0.202E-03 0.2343187754 0.0077317380 3846.1766
87 -154.1876260120 0.204E-03 0.2340625920 0.0077253365 3868.6820
91 -154.1876284291 0.197E-03 0.2340823793 0.0077255886 3888.5176
92 -154.1876221826 0.195E-03 0.2340321784 0.0077249359 3891.0549
93 -154.1876020933 0.194E-03 0.2339249168 0.0077212139 3926.9829
96 -154.1875737524 0.195E-03 0.2337948299 0.0077154151 3947.5281
97 -154.1875569293 0.194E-03 0.2336924615 0.0077125422 3956.2689
98 -154.1875733515 0.194E-03 0.2337540948 0.0077165734 3958.7128
100 -154.1875962815 0.191E-03 0.2338661625 0.0077210012 3962.5014
103 -154.1876269535 0.189E-03 0.2340955361 0.0077251173 3994.6590
104 -154.1876369694 0.188E-03 0.2341414848 0.0077270381 4008.8821
105 -154.1876446624 0.186E-03 0.2341854920 0.0077285723 4037.5868
110 -154.1876001252 0.182E-03 0.2339365107 0.0077204333 4051.2811
111 -154.1876305522 0.183E-03 0.2341302795 0.0077252396 4124.1447
120 -154.1875975784 0.169E-03 0.2339693289 0.0077180927 4133.8254
122 -154.1876018468 0.167E-03 0.2340239078 0.0077181612 4140.1218
123 -154.1876155518 0.167E-03 0.2340918046 0.0077208888 4199.5085
124 -154.1875962722 0.163E-03 0.2339347551 0.0077188905 4216.5472
126 -154.1875923798 0.161E-03 0.2339421823 0.0077174260 4237.1406
127 -154.1875942882 0.159E-03 0.2339391290 0.0077181585 4239.3120
128 -154.1875991504 0.158E-03 0.2339511022 0.0077193251 4285.6793
131 -154.1875733951 0.155E-03 0.2337840920 0.0077151642 4287.9195
134 -154.1875781815 0.151E-03 0.2338066679 0.0077162432 4308.5270
136 -154.1875771001 0.149E-03 0.2337948928 0.0077162973 4313.8242
137 -154.1875905419 0.149E-03 0.2338648449 0.0077187894 4352.9155
138 -154.1875660925 0.150E-03 0.2337140858 0.0077146880 4358.1103
141 -154.1875756646 0.147E-03 0.2338280438 0.0077147326 4364.8037
143 -154.1875859889 0.145E-03 0.2338820559 0.0077167716 4431.9701
148 -154.1875967966 0.144E-03 0.2339664308 0.0077181497 4456.8468
151 -154.1875677933 0.146E-03 0.2337986322 0.0077128371 4461.3842
152 -154.1875678956 0.145E-03 0.2337996763 0.0077128249 4493.6316
155 -154.1875400044 0.143E-03 0.2336142181 0.0077086173 4509.5042
156 -154.1875411561 0.142E-03 0.2336132434 0.0077089971 4545.2885
159 -154.1875432818 0.141E-03 0.2336223722 0.0077095381 4567.5099
165 -154.1875616399 0.137E-03 0.2337572854 0.0077119100 4579.5949
168 -154.1875928767 0.136E-03 0.2339220627 0.0077181056 4583.8794
169 -154.1875767202 0.135E-03 0.2338238178 0.0077153312 4606.0804
170 -154.1875702358 0.134E-03 0.2337915866 0.0077141006 4669.1689
175 -154.1876001596 0.132E-03 0.2339432327 0.0077199052 4683.7189
181 -154.1875836126 0.130E-03 0.2338536467 0.0077168465 4704.7283
182 -154.1875864200 0.129E-03 0.2338664897 0.0077174865 4709.9510
186 -154.1876089439 0.127E-03 0.2340085541 0.0077210565 4758.3158
193 -154.1876151963 0.124E-03 0.2339829079 0.0077239419 4776.7305
197 -154.1876015200 0.122E-03 0.2339091705 0.0077214445 4816.0387
201 -154.1876059515 0.121E-03 0.2339124440 0.0077227914 4819.6805
203 -154.1875977226 0.120E-03 0.2338634999 0.0077213255 4843.1240
207 -154.1876216872 0.120E-03 0.2339931900 0.0077258750 4851.0027
210 -154.1876090660 0.119E-03 0.2339230794 0.0077234543 4876.8538
214 -154.1876071101 0.116E-03 0.2339111227 0.0077231494 4881.2434
215 -154.1876035191 0.116E-03 0.2338833140 0.0077226584 4887.4412
216 -154.1876028914 0.115E-03 0.2338767544 0.0077226569 4892.5566
217 -154.1875967841 0.115E-03 0.2338437190 0.0077215133 4901.0931
218 -154.1875970825 0.115E-03 0.2338517875 0.0077214695 4926.2427
221 -154.1875742620 0.114E-03 0.2337157128 0.0077175835 4939.2897
226 -154.1875663722 0.113E-03 0.2336711583 0.0077161812 4940.7574
227 -154.1875684116 0.112E-03 0.2336770347 0.0077167241 4960.4442
228 -154.1875639354 0.112E-03 0.2336479731 0.0077160163 4974.2002
234 -154.1875387311 0.109E-03 0.2334830228 0.0077121996 4985.9567
239 -154.1875600654 0.108E-03 0.2336179094 0.0077155963 4994.6099
242 -154.1875678640 0.107E-03 0.2336868262 0.0077163815 5040.9618
252 -154.1875289278 0.105E-03 0.2334671664 0.0077092166 5046.0408
255 -154.1875402613 0.105E-03 0.2335325320 0.0077111273 5050.0184
257 -154.1875363063 0.104E-03 0.2335104495 0.0077104472 5086.4057
263 -154.1875278742 0.102E-03 0.2334653958 0.0077087693 5107.8196
266 -154.1875365249 0.101E-03 0.2335514835 0.0077094000 5125.5389
268 -154.1875310792 0.101E-03 0.2335321225 0.0077080665 5139.9558
270 -154.1875400409 0.101E-03 0.2335663797 0.0077100875 5181.7543
284 -154.1875554748 0.967E-04 0.2336487238 0.0077131067 5218.8507
292 -154.1875528138 0.958E-04 0.2336523396 0.0077122726 5221.6714
293 -154.1875409729 0.962E-04 0.2335785286 0.0077102671 5246.0847
303 -154.1875369923 0.935E-04 0.2335708048 0.0077091228 5256.8538
306 -154.1875434615 0.933E-04 0.2336066652 0.0077103157 5279.1512
307 -154.1875436698 0.930E-04 0.2336067551 0.0077103724 5295.4589
310 -154.1875412809 0.921E-04 0.2335977149 0.0077097724 5308.8977
316 -154.1875369463 0.919E-04 0.2335771609 0.0077088677 5333.9624
322 -154.1875278586 0.911E-04 0.2335066444 0.0077075897 5339.4812
328 -154.1875041561 0.911E-04 0.2333820025 0.0077030049 5366.5104
331 -154.1875051153 0.903E-04 0.2333776917 0.0077034396 5385.9231
346 -154.1875034556 0.880E-04 0.2333579960 0.0077033698 5400.0825
350 -154.1875313698 0.896E-04 0.2335195775 0.0077083516 5418.6752
359 -154.1875227256 0.885E-04 0.2334649220 0.0077069519 5443.0667
361 -154.1875353652 0.887E-04 0.2335346260 0.0077092552 5481.6827
369 -154.1875212390 0.877E-04 0.2334581608 0.0077066517 5501.0665
372 -154.1875301664 0.875E-04 0.2335121698 0.0077081416 5505.6876
380 -154.1875339019 0.866E-04 0.2335427088 0.0077085574 5507.8896
389 -154.1875468267 0.857E-04 0.2335922934 0.0077115721 5513.6901
394 -154.1875291437 0.852E-04 0.2334908271 0.0077083963 5586.2727
421 -154.1874789220 0.814E-04 0.2332030167 0.0076993343 5595.7226
422 -154.1874866232 0.815E-04 0.2332455678 0.0077007434 5668.1936
========== ================= =========== =============== =============== =================
n_d = 28726402
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 22.926987 GB ] [ VIRT MEM : 36.168594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68269.088045 s ] [ CPU TIME: 4706701.361106 s ] <<<<< ..
* Number of generators 26956337
.. >>>>> [ RES MEM : 22.926987 GB ] [ VIRT MEM : 36.168594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 68269.147403 s ] [ CPU TIME: 4706701.420265 s ] <<<<< ..
* Number of selectors 26956337
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9236282426459282
Summary at N_det = 28726402
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14618876
# PT2 -0.04133118 0.00007561
# rPT2 -0.04101509 0.00007503
#
# E+PT2 -154.18751994 0.00007561
# E+rPT2 -154.18720385 0.00007503
# ============ =============================
N_det = 28726402
N_states = 1
N_sop = 559480
* State 1
< S^2 > = 2.00000004003518
E = -154.146188761607
Variance = 0.233427128157759
PT norm = 8.778778886682263E-002
PT2 = -4.133118124138777E-002
rPT2 = -4.101509041332251E-002
E+PT2 = -154.187519942848 +/- 7.560512155452102E-005
E+rPT2 = -154.187203852020 +/- 7.502691196165772E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.166773707844
Vee = 149.344874965842
Vecp = 0.000000000000000E+000
T = 154.225890373351
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0459 -154.19180410
-0.0494 -154.19142232
-0.0521 -154.19132751
-0.0552 -154.19190620
-0.0603 -154.19204924
-0.0659 -154.19188752
-0.0709 -154.19200132
=========== ===================
* Number of unique beta determinants 1808000
* Number of unique alpha determinants 4226249
.. >>>>> [ RES MEM : 29.023495 GB ] [ VIRT MEM : 43.545887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84237.417523 s ] [ CPU TIME: 5816940.005749 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 57452855
* Number of threads for diagonalization 72
* Memory(Gb) 88.67928861826658
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1461887620 2.000000 0.140E-02
2 -154.1528930752 2.000000 0.218E-03
3 -154.1530925174 2.000000 0.248E-04
4 -154.1531286946 2.000000 0.158E-05
5 -154.1531333059 2.000000 0.351E-06
6 -154.1531342255 2.000000 0.603E-07
7 -154.1531344046 2.000000 0.111E-07
8 -154.1531344356 2.000000 0.203E-08
9 -154.1531344416 2.000000 0.396E-09
10 -154.1531344428 2.000000 0.787E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 84.676628 GB ] [ VIRT MEM : 109.467289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243846.915655 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 28.601284 GB ] [ VIRT MEM : 43.117661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243852.671156 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1531344427832
* S^2 of state 1 2.000000006690473
* Saved determinants 57452855
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.792118 GB ] [ VIRT MEM : 34.138256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244516.363359 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 54217152
.. >>>>> [ RES MEM : 27.792118 GB ] [ VIRT MEM : 34.138256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244516.480677 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 54217152
* Number of comb teeth 100
* pt2_n_tasks_max 412
* PT2 Energy denominator -154.1531344427832
.. >>>>> [ RES MEM : 37.516300 GB ] [ VIRT MEM : 43.929600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244558.525240 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 54217152
.. >>>>> [ RES MEM : 37.516300 GB ] [ VIRT MEM : 43.929600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244558.640351 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 54217152
* Number of comb teeth 100
* pt2_n_tasks_max 412
* Number of tasks 54431095
* Number of fragmented tasks 4493
* Number of threads for PT2 72
* Memory (Gb) 15.96661458551884
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1871150040 0.589E-03 0.1956056745 0.0062199744 2021.5073
4 -154.1880666667 0.102E-02 0.2007491432 0.0064020648 2397.1828
5 -154.1882637265 0.802E-03 0.2019894481 0.0064311002 2742.7560
6 -154.1883107696 0.572E-03 0.2017794383 0.0064587113 3107.1900
7 -154.1880071970 0.587E-03 0.2001071194 0.0064025918 3321.3539
8 -154.1879300620 0.526E-03 0.2002222107 0.0063726942 3734.1829
9 -154.1877906281 0.471E-03 0.1996563337 0.0063438883 3931.6148
10 -154.1878094813 0.403E-03 0.1999706631 0.0063405159 3952.2071
11 -154.1877374894 0.382E-03 0.1996009730 0.0063243947 3988.0180
12 -154.1874666045 0.370E-03 0.1980206025 0.0062775102 4204.4677
13 -154.1874146607 0.353E-03 0.1979865591 0.0062633289 4210.2045
14 -154.1878608118 0.550E-03 0.2003500703 0.0063482200 4439.6147
15 -154.1879819144 0.519E-03 0.2011175652 0.0063680640 4460.6065
17 -154.1880906253 0.487E-03 0.2019528938 0.0063833160 4574.0817
18 -154.1880446606 0.461E-03 0.2017164903 0.0063752645 4719.0823
19 -154.1880390557 0.436E-03 0.2017575909 0.0063727042 4833.2413
20 -154.1880707600 0.420E-03 0.2019454677 0.0063778150 4954.2042
22 -154.1881699630 0.402E-03 0.2026226141 0.0063935271 5059.0058
23 -154.1882199496 0.385E-03 0.2029111635 0.0064028795 5070.4847
24 -154.1882376868 0.369E-03 0.2029534972 0.0064073830 5164.1232
25 -154.1882142721 0.355E-03 0.2027109058 0.0064068303 5224.4865
26 -154.1882189995 0.344E-03 0.2027712637 0.0064073726 5299.4067
27 -154.1881757766 0.334E-03 0.2024468868 0.0064012615 5480.6081
28 -154.1882126497 0.324E-03 0.2026208240 0.0064089704 5550.9011
29 -154.1882432777 0.315E-03 0.2028507555 0.0064131174 5597.5831
30 -154.1881443740 0.311E-03 0.2022994105 0.0063951826 5791.5756
31 -154.1881963748 0.292E-03 0.2026805395 0.0064017329 5796.2792
32 -154.1882259405 0.286E-03 0.2027457560 0.0064106184 5998.6373
35 -154.1881790042 0.252E-03 0.2024967693 0.0064022128 6130.9050
37 -154.1882485526 0.247E-03 0.2028835017 0.0064151371 6161.8480
38 -154.1882041933 0.245E-03 0.2025690238 0.0064089040 6216.3668
39 -154.1881926204 0.243E-03 0.2024569526 0.0064083742 6220.8186
40 -154.1881889263 0.237E-03 0.2024472970 0.0064073302 6254.4660
41 -154.1881987868 0.226E-03 0.2024890412 0.0064091730 6256.3487
42 -154.1882431983 0.225E-03 0.2026897666 0.0064187059 6343.3711
43 -154.1881699492 0.217E-03 0.2022648128 0.0064055032 6417.3156
45 -154.1880815658 0.212E-03 0.2016767342 0.0063916902 6439.3127
46 -154.1880877780 0.207E-03 0.2018497965 0.0063898033 6453.5532
47 -154.1880736979 0.203E-03 0.2017292130 0.0063881942 6533.6658
48 -154.1880767951 0.199E-03 0.2017591152 0.0063882650 6572.4887
49 -154.1880657289 0.195E-03 0.2016675227 0.0063868697 6577.1125
50 -154.1880870122 0.191E-03 0.2017855658 0.0063905179 6625.7310
51 -154.1880856537 0.187E-03 0.2017235154 0.0063917384 6675.9902
52 -154.1881575977 0.197E-03 0.2021664738 0.0064037926 6719.0005
54 -154.1882857028 0.206E-03 0.2028584750 0.0064275939 6767.8650
56 -154.1883250828 0.201E-03 0.2030241864 0.0064365104 6789.5984
58 -154.1883314927 0.193E-03 0.2030070074 0.0064390614 6851.0844
60 -154.1883304601 0.195E-03 0.2030403161 0.0064378455 6858.9098
61 -154.1883198690 0.193E-03 0.2029390894 0.0064369689 6880.5064
62 -154.1883327082 0.190E-03 0.2029779616 0.0064402198 6910.0816
63 -154.1883312250 0.187E-03 0.2029175466 0.0064415185 6943.4945
65 -154.1883802763 0.186E-03 0.2032280437 0.0064492117 6951.5280
67 -154.1883983729 0.180E-03 0.2033381741 0.0064522348 6971.7491
68 -154.1883599488 0.182E-03 0.2030749556 0.0064466429 7030.8125
71 -154.1883398041 0.173E-03 0.2030982317 0.0064391787 7065.0039
73 -154.1883083643 0.166E-03 0.2029136008 0.0064336443 7083.9582
74 -154.1883010637 0.164E-03 0.2028764403 0.0064321388 7117.8105
76 -154.1883032943 0.160E-03 0.2028729090 0.0064326686 7162.8394
77 -154.1882935295 0.158E-03 0.2028755817 0.0064297769 7211.3241
78 -154.1883271978 0.160E-03 0.2030394542 0.0064365927 7286.8263
82 -154.1882850534 0.158E-03 0.2027914261 0.0064288616 7308.3342
84 -154.1882978119 0.155E-03 0.2028496906 0.0064316016 7389.4402
87 -154.1882985649 0.150E-03 0.2028878492 0.0064308533 7488.3976
91 -154.1883123947 0.145E-03 0.2029863212 0.0064329871 7495.8369
92 -154.1883132740 0.143E-03 0.2030211804 0.0064323158 7567.1673
95 -154.1882508586 0.149E-03 0.2026391137 0.0064216363 7590.5889
97 -154.1882310185 0.147E-03 0.2025220732 0.0064185152 7643.0981
100 -154.1882366296 0.143E-03 0.2025829793 0.0064186258 7714.4902
104 -154.1882654171 0.144E-03 0.2027433451 0.0064237443 7759.7243
105 -154.1882531461 0.143E-03 0.2026711728 0.0064217202 7782.3226
107 -154.1882240682 0.143E-03 0.2025303386 0.0064159271 7808.1278
109 -154.1882270208 0.143E-03 0.2025847860 0.0064154852 7816.6563
111 -154.1882319779 0.140E-03 0.2026121701 0.0064165717 7845.0372
113 -154.1881896584 0.143E-03 0.2023546808 0.0064094903 7901.3613
114 -154.1881896703 0.142E-03 0.2023317146 0.0064100828 7922.9822
115 -154.1882040718 0.142E-03 0.2023947103 0.0064128609 7950.8624
120 -154.1881960593 0.138E-03 0.2023852260 0.0064106420 8004.1393
122 -154.1882100420 0.138E-03 0.2023901603 0.0064154450 8039.0018
123 -154.1882161588 0.137E-03 0.2024296874 0.0064163270 8075.8667
124 -154.1882073980 0.137E-03 0.2023747789 0.0064148076 8111.6915
125 -154.1882059518 0.136E-03 0.2023491867 0.0064149547 8126.0992
126 -154.1882274037 0.136E-03 0.2024735326 0.0064186566 8197.4126
128 -154.1882397977 0.135E-03 0.2025601943 0.0064204583 8233.7371
131 -154.1882385491 0.134E-03 0.2025611639 0.0064198922 8248.3150
134 -154.1882450603 0.131E-03 0.2026084578 0.0064209173 8260.4538
135 -154.1882539773 0.130E-03 0.2026720146 0.0064221889 8262.8138
136 -154.1882384767 0.130E-03 0.2025692720 0.0064197004 8321.6806
137 -154.1882390749 0.129E-03 0.2025580011 0.0064200463 8350.8821
139 -154.1882187806 0.128E-03 0.2024504283 0.0064161243 8356.1757
141 -154.1882095636 0.126E-03 0.2024263848 0.0064136333 8387.1506
142 -154.1882159876 0.126E-03 0.2024512367 0.0064150053 8391.6749
143 -154.1882153749 0.125E-03 0.2024431191 0.0064150699 8428.7299
144 -154.1882188875 0.124E-03 0.2024563336 0.0064158607 8451.0678
146 -154.1882527599 0.129E-03 0.2026429576 0.0064221187 8459.3391
148 -154.1882927019 0.130E-03 0.2028889733 0.0064286021 8471.8882
149 -154.1882894441 0.129E-03 0.2028782968 0.0064277617 8512.7195
151 -154.1882917020 0.127E-03 0.2028811331 0.0064285538 8530.8232
152 -154.1882921381 0.126E-03 0.2028684084 0.0064290524 8609.9541
154 -154.1883008171 0.127E-03 0.2029009712 0.0064309140 8647.6970
155 -154.1883314334 0.130E-03 0.2030904816 0.0064359114 8656.6755
157 -154.1883540405 0.129E-03 0.2032005689 0.0064406322 8699.2021
159 -154.1883633389 0.128E-03 0.2032341211 0.0064426978 8710.5829
160 -154.1883488510 0.128E-03 0.2031412280 0.0064402934 8730.3465
163 -154.1883598457 0.128E-03 0.2031805186 0.0064428022 8762.8657
165 -154.1883576232 0.127E-03 0.2031812423 0.0064420684 8791.8403
167 -154.1883228675 0.128E-03 0.2029722386 0.0064361033 8813.2746
168 -154.1883212851 0.127E-03 0.2029889271 0.0064352318 8870.8684
170 -154.1883409646 0.127E-03 0.2030550176 0.0064400947 8885.4805
171 -154.1883432704 0.126E-03 0.2030677129 0.0064405133 8898.4541
172 -154.1883480609 0.125E-03 0.2030782784 0.0064418476 8909.3733
174 -154.1883318554 0.124E-03 0.2029808639 0.0064390589 8942.7977
175 -154.1883283199 0.124E-03 0.2029541566 0.0064385861 8954.9384
176 -154.1883226066 0.123E-03 0.2029096226 0.0064378692 8979.4133
181 -154.1882863083 0.121E-03 0.2027029356 0.0064314691 9038.4529
182 -154.1882911044 0.120E-03 0.2027438255 0.0064320053 9077.7350
186 -154.1882992321 0.121E-03 0.2027663691 0.0064340168 9088.6982
188 -154.1882909495 0.120E-03 0.2027186106 0.0064324546 9090.3752
189 -154.1882919105 0.119E-03 0.2027165828 0.0064328236 9100.3333
190 -154.1882880006 0.119E-03 0.2026872405 0.0064322498 9144.9311
191 -154.1882768625 0.119E-03 0.2026310856 0.0064301054 9146.9712
192 -154.1882839418 0.118E-03 0.2026766268 0.0064312348 9184.0072
197 -154.1882642675 0.115E-03 0.2025784732 0.0064274330 9227.3810
198 -154.1882579061 0.115E-03 0.2025459317 0.0064262584 9253.7363
202 -154.1882668150 0.113E-03 0.2025985971 0.0064278529 9258.1005
203 -154.1882730130 0.113E-03 0.2026358905 0.0064288621 9267.0687
207 -154.1882806165 0.112E-03 0.2026578994 0.0064307295 9298.2304
212 -154.1882941395 0.111E-03 0.2027441288 0.0064328518 9302.0899
213 -154.1882884820 0.111E-03 0.2027106287 0.0064318975 9348.0159
215 -154.1882912682 0.109E-03 0.2027138770 0.0064325844 9349.5303
216 -154.1882959548 0.108E-03 0.2027253419 0.0064338014 9372.9069
217 -154.1882969028 0.108E-03 0.2027304738 0.0064339011 9398.9740
218 -154.1882945132 0.107E-03 0.2027132282 0.0064335216 9413.5196
220 -154.1883188811 0.108E-03 0.2028520248 0.0064377450 9425.5033
221 -154.1883280598 0.108E-03 0.2029138423 0.0064391293 9455.5412
224 -154.1883048788 0.108E-03 0.2027823953 0.0064350533 9497.9955
228 -154.1883263665 0.108E-03 0.2029165430 0.0064384775 9530.3532
229 -154.1883232491 0.107E-03 0.2028942141 0.0064380074 9547.8476
232 -154.1883259631 0.106E-03 0.2029147683 0.0064383507 9556.1935
235 -154.1883254875 0.105E-03 0.2029336868 0.0064377259 9566.7472
236 -154.1883269348 0.105E-03 0.2029493117 0.0064377393 9572.2421
241 -154.1883368530 0.104E-03 0.2030181714 0.0064391938 9594.7098
244 -154.1883458887 0.103E-03 0.2030870111 0.0064403999 9614.3163
247 -154.1883267013 0.103E-03 0.2029707356 0.0064371705 9656.7794
248 -154.1883378454 0.103E-03 0.2030346764 0.0064391153 9685.3510
251 -154.1883397130 0.102E-03 0.2030422022 0.0064394758 9732.0591
256 -154.1883509968 0.102E-03 0.2030947602 0.0064417148 9746.6434
259 -154.1883397129 0.101E-03 0.2030167180 0.0064401128 9750.4497
260 -154.1883412951 0.101E-03 0.2030387390 0.0064401331 9791.8005
264 -154.1883605935 0.101E-03 0.2031461081 0.0064436866 9812.1681
265 -154.1883557038 0.101E-03 0.2031246588 0.0064426767 9863.0657
270 -154.1883691720 0.998E-04 0.2032168170 0.0064447589 9903.2551
272 -154.1883715907 0.992E-04 0.2032482254 0.0064446482 9926.6368
277 -154.1883721584 0.978E-04 0.2032627711 0.0064444077 9983.5553
280 -154.1883977301 0.987E-04 0.2034058803 0.0064490927 9985.3122
289 -154.1883967146 0.969E-04 0.2034001233 0.0064489385 9993.1432
290 -154.1884049910 0.969E-04 0.2034330976 0.0064508806 10024.1706
294 -154.1884284292 0.977E-04 0.2035690431 0.0064549354 10056.7132
298 -154.1884141809 0.967E-04 0.2034762388 0.0064525662 10080.4040
303 -154.1884057902 0.955E-04 0.2034167308 0.0064512914 10089.1171
306 -154.1883910865 0.962E-04 0.2033261699 0.0064488063 10111.0813
307 -154.1884057565 0.970E-04 0.2034217808 0.0064510902 10162.6816
314 -154.1883786632 0.948E-04 0.2032562827 0.0064463940 10181.4510
316 -154.1883848618 0.943E-04 0.2033018511 0.0064472837 10190.8630
319 -154.1884069014 0.969E-04 0.2034279107 0.0064511037 10234.5186
325 -154.1884017860 0.958E-04 0.2033976086 0.0064503025 10246.7350
328 -154.1884025490 0.950E-04 0.2033886223 0.0064507097 10270.1978
335 -154.1884228464 0.932E-04 0.2035103732 0.0064540472 10299.7520
342 -154.1884157154 0.920E-04 0.2034802249 0.0064525964 10329.3177
346 -154.1884156453 0.913E-04 0.2034757339 0.0064526665 10373.0960
349 -154.1884213783 0.907E-04 0.2035082569 0.0064537007 10429.2680
361 -154.1884705580 0.902E-04 0.2037826183 0.0064625020 10454.4844
367 -154.1884772416 0.889E-04 0.2038135557 0.0064637994 10467.3028
369 -154.1884813810 0.885E-04 0.2038375232 0.0064645552 10483.1101
371 -154.1884928546 0.898E-04 0.2038938767 0.0064667999 10553.2941
380 -154.1884849151 0.883E-04 0.2038359452 0.0064657136 10578.8047
392 -154.1884865303 0.869E-04 0.2038394555 0.0064661656 10583.6746
395 -154.1885161512 0.880E-04 0.2040068225 0.0064715277 10596.0186
398 -154.1885095052 0.873E-04 0.2039684931 0.0064704387 10618.3632
400 -154.1885115007 0.874E-04 0.2039795761 0.0064708253 10622.6742
401 -154.1885084692 0.872E-04 0.2039668096 0.0064701690 10624.0950
403 -154.1884929999 0.875E-04 0.2038707108 0.0064675635 10639.1933
404 -154.1884928347 0.873E-04 0.2038729357 0.0064674488 10648.3337
405 -154.1884893909 0.871E-04 0.2038478986 0.0064669567 10680.7088
414 -154.1884848419 0.864E-04 0.2038193823 0.0064661830 10699.9111
415 -154.1884788302 0.864E-04 0.2037816084 0.0064651898 10709.9430
417 -154.1884777682 0.860E-04 0.2037698042 0.0064651172 10718.7910
420 -154.1884739968 0.856E-04 0.2037448129 0.0064644973 10789.4977
439 -154.1884525331 0.834E-04 0.2036134301 0.0064608335 10801.4204
440 -154.1884486303 0.833E-04 0.2035864438 0.0064602625 10818.1523
442 -154.1884376173 0.834E-04 0.2035180372 0.0064584166 10858.7905
452 -154.1884309535 0.832E-04 0.2034696119 0.0064575024 10869.8048
455 -154.1884323991 0.826E-04 0.2034784731 0.0064577131 10882.8652
467 -154.1883989942 0.817E-04 0.2032697994 0.0064521329 10919.3178
477 -154.1883922686 0.808E-04 0.2032240967 0.0064511605 10923.8500
480 -154.1883897597 0.805E-04 0.2032146343 0.0064506025 10933.2391
481 -154.1883911221 0.804E-04 0.2032244841 0.0064508050 10943.2008
487 -154.1883918614 0.795E-04 0.2032313733 0.0064509285 10957.5106
488 -154.1883908347 0.794E-04 0.2032269366 0.0064507113 10972.6834
489 -154.1883927607 0.792E-04 0.2032357879 0.0064511116 11003.9785
492 -154.1883893334 0.788E-04 0.2032172170 0.0064504668 11014.9945
495 -154.1883888574 0.784E-04 0.2032184882 0.0064503260 11018.9371
496 -154.1883863973 0.783E-04 0.2032074983 0.0064497985 11021.6668
510 -154.1883775860 0.774E-04 0.2031424415 0.0064485940 11022.9780
511 -154.1883783700 0.772E-04 0.2031474957 0.0064487029 11074.6436
525 -154.1883899757 0.766E-04 0.2032057414 0.0064510025 11095.0556
531 -154.1884059183 0.765E-04 0.2033003068 0.0064537726 11110.9768
539 -154.1884074214 0.760E-04 0.2033126714 0.0064539686 11127.3814
544 -154.1884131578 0.759E-04 0.2033406133 0.0064551011 11130.8650
545 -154.1884104710 0.758E-04 0.2033226196 0.0064546671 11146.4186
548 -154.1884015339 0.758E-04 0.2032683498 0.0064531380 11194.5475
564 -154.1884049335 0.744E-04 0.2032899080 0.0064537941 11199.4031
586 -154.1884080044 0.729E-04 0.2033119612 0.0064541941 11220.3550
588 -154.1884061011 0.730E-04 0.2032982381 0.0064539141 11224.7230
592 -154.1884077117 0.726E-04 0.2033013952 0.0064543452 11240.7752
607 -154.1884250295 0.711E-04 0.2033981829 0.0064575184 11242.1662
608 -154.1884253365 0.710E-04 0.2033984648 0.0064576013 11260.8293
611 -154.1884261066 0.707E-04 0.2034010923 0.0064577742 11282.8828
612 -154.1884227488 0.707E-04 0.2033808061 0.0064571999 11299.7981
622 -154.1884348440 0.702E-04 0.2034394470 0.0064596361 11310.8308
623 -154.1884349508 0.701E-04 0.2034387110 0.0064597020 11453.2332
632 -154.1884363745 0.699E-04 0.2034499967 0.0064598126 11467.9309
========== ================= =========== =============== =============== =================
n_d = 57452855
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 43.154232 GB ] [ VIRT MEM : 53.151169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256236.275752 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 54217152
.. >>>>> [ RES MEM : 43.154232 GB ] [ VIRT MEM : 53.151169 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 256236.390862 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 54217152
* Number of comb teeth 100
* pt2_n_tasks_max 412
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9348184773655556
Summary at N_det = 57452855
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15313444
# PT2 -0.03529724 0.00006640
# rPT2 -0.03507069 0.00006597
#
# E+PT2 -154.18843168 0.00006640
# E+rPT2 -154.18820514 0.00006597
# ============ =============================
N_det = 57452855
N_states = 1
N_sop = 1163780
* State 1
< S^2 > = 2.00000000669047
E = -154.153134442783
Variance = 0.203402050098913
PT norm = 8.037152043030169E-002
PT2 = -3.529723507902401E-002
rPT2 = -3.507069308591868E-002
E+PT2 = -154.188431677862 +/- 6.639735411990593E-005
E+rPT2 = -154.188205135869 +/- 6.597120774029383E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.167824551555
Vee = 149.324987242691
Vecp = 0.000000000000000E+000
T = 154.239883259035
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0410 -154.19411250
-0.0459 -154.19321041
-0.0494 -154.19267421
-0.0521 -154.19239169
-0.0552 -154.19251374
-0.0603 -154.19246171
-0.0659 -154.19225845
=========== ===================
* Number of unique beta determinants 2759543
* Number of unique alpha determinants 7125093
.. >>>>> [ RES MEM : 55.559464 GB ] [ VIRT MEM : 75.884453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 324428.125147 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 114905746
* Number of threads for diagonalization 72
* Memory(Gb) 113.5090367123485
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Reference in New Issue Copy Permalink