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CBD/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 25/02/2021 22:04:59
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h_CASPT2
Task server running : tcp://172.28.0.240:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000900 s ] [ CPU TIME: 1.497899 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019245 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002344 s ] [ CPU TIME: 1.583548 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010563 s ] [ CPU TIME: 2.075532 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019436 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.012030 s ] [ CPU TIME: 2.163994 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019650 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.018823 s ] [ CPU TIME: 2.567663 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.033644 s ] [ CPU TIME: 3.529197 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.037337 s ] [ CPU TIME: 3.755927 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.040453 s ] [ CPU TIME: 3.947897 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054074 s ] [ CPU TIME: 4.866920 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055139 s ] [ CPU TIME: 4.939612 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021374 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.160526 s ] [ CPU TIME: 10.580419 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021530 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.163474 s ] [ CPU TIME: 10.774218 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021549 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.189320 s ] [ CPU TIME: 12.492063 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021553 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.191833 s ] [ CPU TIME: 12.659364 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -0.676938 -0.782757
C 6.000000 0.000000 -0.676938 0.782757
C 6.000000 0.000000 0.676938 0.782757
C 6.000000 0.000000 0.676938 -0.782757
H 1.000000 0.000000 -1.437981 -1.544163
H 1.000000 0.000000 -1.437981 1.544163
H 1.000000 0.000000 1.437981 1.544163
H 1.000000 0.000000 1.437981 -1.544163
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.5085754394531 MB
Number of AO integrals : 3172943
cpu time : 84.8829150000000 s
wall time : 1.54664492607117 s ( x 54.8819664870476 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072659 GB ] [ VIRT MEM : 5.168633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.638912 s ] [ CPU TIME: 91.994087 s ] <<<<< ..
Buffers : 17.57608 MB / core
44.04762 % in 2.98600792884827 s 57.3316879272461 MB
Molecular integrals provided:
Size of MO map 57.1603698730469 MB
Number of MO integrals: 2939230
cpu time : 244.773572000000 s
wall time : 3.55190300941467 s ( x 68.9133603454833 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.710598 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.163443 s ] [ CPU TIME: 335.282828 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.710598 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.164677 s ] [ CPU TIME: 335.367626 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.711388 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.213906 s ] [ CPU TIME: 338.804809 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.711388 GB ] [ VIRT MEM : 5.888298 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.214509 s ] [ CPU TIME: 338.847483 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.714409 GB ] [ VIRT MEM : 5.891285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.245007 s ] [ CPU TIME: 340.972288 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.714481 GB ] [ VIRT MEM : 5.891285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.300355 s ] [ CPU TIME: 344.795484 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.714481 GB ] [ VIRT MEM : 5.891285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.300968 s ] [ CPU TIME: 344.838357 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.714481 GB ] [ VIRT MEM : 5.894272 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.301882 s ] [ CPU TIME: 344.901986 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.304327 s ] [ CPU TIME: 345.067445 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.304870 s ] [ CPU TIME: 345.105202 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.314024 s ] [ CPU TIME: 345.735805 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.727043 GB ] [ VIRT MEM : 5.917732 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.314590 s ] [ CPU TIME: 345.775682 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.117493 GB ] [ VIRT MEM : 7.796558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.560202 s ] [ CPU TIME: 363.316381 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.117493 GB ] [ VIRT MEM : 7.796558 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.575627 s ] [ CPU TIME: 364.409885 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.596770 s ] [ CPU TIME: 365.196177 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.597399 s ] [ CPU TIME: 365.241296 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.600688 s ] [ CPU TIME: 365.471921 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.120411 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.611885 s ] [ CPU TIME: 366.255174 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.616953 s ] [ CPU TIME: 366.612152 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.617557 s ] [ CPU TIME: 366.655054 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.618180 s ] [ CPU TIME: 366.698644 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.619298 s ] [ CPU TIME: 366.777130 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.619570 s ] [ CPU TIME: 366.796666 s ] <<<<< ..
* Nuclear repulsion energy 98.52346980695194
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.120598 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.620280 s ] [ CPU TIME: 366.846358 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.628483 s ] [ CPU TIME: 367.424642 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.862778 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.629121 s ] [ CPU TIME: 367.469808 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.629823 s ] [ CPU TIME: 367.518627 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.125702 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.630724 s ] [ CPU TIME: 367.581221 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.125946 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.633083 s ] [ CPU TIME: 367.746874 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.126141 GB ] [ VIRT MEM : 7.866688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.633868 s ] [ CPU TIME: 367.793511 s ] <<<<< ..
* Energy of state 1 -153.6420332793560
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.900641 s ] [ CPU TIME: 386.479528 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.901342 s ] [ CPU TIME: 386.530007 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.902106 s ] [ CPU TIME: 386.584725 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.902398 s ] [ CPU TIME: 386.606133 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.126255 GB ] [ VIRT MEM : 7.869938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.902686 s ] [ CPU TIME: 386.625772 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6420332793560
* 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 : 1.129898 GB ] [ VIRT MEM : 7.880661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.937929 s ] [ CPU TIME: 388.423383 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.130421 GB ] [ VIRT MEM : 7.880661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.207776 s ] [ CPU TIME: 400.836309 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.130421 GB ] [ VIRT MEM : 7.880661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.213688 s ] [ CPU TIME: 401.252680 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 10
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.130455 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.336611 s ] [ CPU TIME: 409.828497 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.5864241242351311E-02
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.64203328
# PT2 -0.73124315 0.00000000
# rPT2 -0.49771781 0.00000000
#
# E+PT2 -154.37327642 0.00000000
# E+rPT2 -154.13975109 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.642033279356
Variance = 1.60250170737114
PT norm = 0.684976082238328
PT2 = -0.731243145344911
rPT2 = -0.497717813095852
E+PT2 = -154.373276424701 +/- 0.000000000000000E+000
E+rPT2 = -154.139751092452 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.130455 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.337889 s ] [ CPU TIME: 409.918797 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.5234698069519
Ven = -555.092292833339
Vee = 149.254127639715
Vecp = 0.000000000000000E+000
T = 153.672662107316
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.131313 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.408927 s ] [ CPU TIME: 414.906265 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.131496 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.412427 s ] [ CPU TIME: 415.148075 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.131496 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.434101 s ] [ CPU TIME: 416.673990 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.131733 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.505038 s ] [ CPU TIME: 421.594449 s ] <<<<< ..
* Energy of state 1 -153.7041696637815
* S^2 of state 1 0.1383077301053494E-18
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.131908 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.952335 s ] [ CPU TIME: 450.851165 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.131908 GB ] [ VIRT MEM : 7.880669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.952615 s ] [ CPU TIME: 450.871858 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7041696637815
.. >>>>> [ RES MEM : 1.135429 GB ] [ VIRT MEM : 7.883656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.959143 s ] [ CPU TIME: 451.333518 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.135429 GB ] [ VIRT MEM : 7.883656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.959423 s ] [ CPU TIME: 451.354042 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3578367456793785E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -154.2944246160 0.00 1.4956903032 0.2688351531 0.1899
========== ================= =========== =============== =============== =================
n_d = 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.138462 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.169536 s ] [ CPU TIME: 465.520983 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.138462 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.169839 s ] [ CPU TIME: 465.543099 s ] <<<<< ..
* Number of selectors 10
* 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 0.1129507736207779
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70416966
# PT2 -0.59025495 0.00000000
# rPT2 -0.46519436 0.00000000
#
# E+PT2 -154.29442462 0.00000000
# E+rPT2 -154.16936402 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = 1.383077301053494E-019
E = -153.704169663782
Variance = 1.49569030323507
PT norm = 0.518493156255022
PT2 = -0.590254952244340
rPT2 = -0.465194356264491
E+PT2 = -154.294424616026 +/- 0.000000000000000E+000
E+rPT2 = -154.169364020046 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.227865330955
Vee = 149.218406256655
Vecp = 0.000000000000000E+000
T = 153.781819603566
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4977 -154.59292806
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.138485 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.249686 s ] [ CPU TIME: 471.136218 s ] <<<<< ..
* Energy of state 1 -153.7312769022087
* S^2 of state 1 0.1614372589346820E-17
* Saved determinants 21
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.380016 s ] [ CPU TIME: 480.305939 s ] <<<<< ..
* Number of generators 21
.. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.380305 s ] [ CPU TIME: 480.327180 s ] <<<<< ..
* Number of selectors 21
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7312769022087
.. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.384743 s ] [ CPU TIME: 480.640987 s ] <<<<< ..
* Number of generators 21
.. >>>>> [ RES MEM : 1.138664 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.385028 s ] [ CPU TIME: 480.661759 s ] <<<<< ..
* Number of selectors 21
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 21
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3697502128779888E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
20 -154.2714756503 0.00 1.4324758375 0.2322607134 0.2018
========== ================= =========== =============== =============== =================
n_d = 21
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.138935 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.603497 s ] [ CPU TIME: 494.891223 s ] <<<<< ..
* Number of generators 21
.. >>>>> [ RES MEM : 1.138935 GB ] [ VIRT MEM : 7.885929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.603797 s ] [ CPU TIME: 494.913385 s ] <<<<< ..
* Number of selectors 21
* 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 0.1645478528725247
Summary at N_det = 21
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.73127690
# PT2 -0.54019875 0.00000000
# rPT2 -0.43838024 0.00000000
#
# E+PT2 -154.27147565 0.00000000
# E+rPT2 -154.16965714 0.00000000
# ============ =============================
N_det = 21
N_states = 1
N_sop = 11
* State 1
< S^2 > = 1.614372589346820E-018
E = -153.731276902209
Variance = 1.43247583752445
PT norm = 0.481934345530357
PT2 = -0.540198748110608
rPT2 = -0.438380240671097
E+PT2 = -154.271475650319 +/- 0.000000000000000E+000
E+rPT2 = -154.169657142880 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.276595445074
Vee = 149.186563951831
Vecp = 0.000000000000000E+000
T = 153.835284784083
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4652 -154.17444937
-0.4977 -154.40166259
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.140862 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.657710 s ] [ CPU TIME: 498.691701 s ] <<<<< ..
* Energy of state 1 -153.7472445830892
* S^2 of state 1 0.4966616913023759E-17
* Saved determinants 48
--------------------------------------------------------------------------------
* Number of unique beta determinants 25
* Number of unique alpha determinants 25
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.839809 s ] [ CPU TIME: 511.456906 s ] <<<<< ..
* Number of generators 48
.. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.840097 s ] [ CPU TIME: 511.478067 s ] <<<<< ..
* Number of selectors 48
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7472445830892
.. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.844016 s ] [ CPU TIME: 511.754988 s ] <<<<< ..
* Number of generators 48
.. >>>>> [ RES MEM : 1.141022 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.844297 s ] [ CPU TIME: 511.775585 s ] <<<<< ..
* Number of selectors 48
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 48
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3989923596382141E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
47 -154.2624950551 0.00 1.4016298496 0.2126624072 0.2969
========== ================= =========== =============== =============== =================
n_d = 48
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.141632 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.158580 s ] [ CPU TIME: 531.367296 s ] <<<<< ..
* Number of generators 48
.. >>>>> [ RES MEM : 1.141632 GB ] [ VIRT MEM : 8.028339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.158932 s ] [ CPU TIME: 531.391054 s ] <<<<< ..
* Number of selectors 48
* 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 0.1940616255687450
Summary at N_det = 48
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74724458
# PT2 -0.51525047 0.00000000
# rPT2 -0.42489193 0.00000000
#
# E+PT2 -154.26249506 0.00000000
# E+rPT2 -154.17213651 0.00000000
# ============ =============================
N_det = 48
N_states = 1
N_sop = 18
* State 1
< S^2 > = 4.966616913023759E-018
E = -153.747244583089
Variance = 1.40162984955490
PT norm = 0.461153344521676
PT2 = -0.515250472006859
rPT2 = -0.424891931145168
E+PT2 = -154.262495055096 +/- 0.000000000000000E+000
E+rPT2 = -154.172136514234 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.273120153932
Vee = 149.160515128577
Vecp = 0.000000000000000E+000
T = 153.841890635313
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4384 -154.25023858
-0.4652 -154.19722310
-0.4977 -154.35587605
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.143326 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.263294 s ] [ CPU TIME: 538.682504 s ] <<<<< ..
* Energy of state 1 -153.7689822028355
* S^2 of state 1 0.4143381607209700E-17
* Saved determinants 101
--------------------------------------------------------------------------------
* Number of unique beta determinants 48
* Number of unique alpha determinants 48
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.400462 s ] [ CPU TIME: 548.240459 s ] <<<<< ..
* Number of generators 101
.. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.400761 s ] [ CPU TIME: 548.262118 s ] <<<<< ..
* Number of selectors 101
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7689822028355
.. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.404428 s ] [ CPU TIME: 548.525111 s ] <<<<< ..
* Number of generators 101
.. >>>>> [ RES MEM : 1.143444 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.404724 s ] [ CPU TIME: 548.546519 s ] <<<<< ..
* Number of selectors 101
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 101
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4563936106860638E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
97 -154.2495591062 0.00 1.3537661549 0.1889084085 0.4523
========== ================= =========== =============== =============== =================
n_d = 101
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.145611 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.884171 s ] [ CPU TIME: 580.709907 s ] <<<<< ..
* Number of generators 101
.. >>>>> [ RES MEM : 1.145611 GB ] [ VIRT MEM : 8.036320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.884417 s ] [ CPU TIME: 580.729587 s ] <<<<< ..
* Number of selectors 101
* 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 0.2348204157886369
Summary at N_det = 101
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.76898220
# PT2 -0.48057690 0.00000000
# rPT2 -0.40421693 0.00000000
#
# E+PT2 -154.24955911 0.00000000
# E+rPT2 -154.17319913 0.00000000
# ============ =============================
N_det = 101
N_states = 1
N_sop = 31
* State 1
< S^2 > = 4.143381607209700E-018
E = -153.768982202836
Variance = 1.35376615486561
PT norm = 0.434635949411359
PT2 = -0.480576903369875
rPT2 = -0.404216926994256
E+PT2 = -154.249559106205 +/- 0.000000000000000E+000
E+rPT2 = -154.173199129830 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.264336852989
Vee = 149.121936798530
Vecp = 0.000000000000000E+000
T = 153.849948044671
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4249 -154.19397432
-0.4384 -154.21362040
-0.4652 -154.20037260
-0.4977 -154.31237756
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.163658 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.111279 s ] [ CPU TIME: 596.734477 s ] <<<<< ..
* Energy of state 1 -153.7957368348054
* S^2 of state 1 -0.2486397635594563E-17
* Saved determinants 206
--------------------------------------------------------------------------------
* Number of unique beta determinants 94
* Number of unique alpha determinants 94
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.245515 s ] [ CPU TIME: 606.064442 s ] <<<<< ..
* Number of generators 206
.. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.245868 s ] [ CPU TIME: 606.089578 s ] <<<<< ..
* Number of selectors 206
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7957368348054
.. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.250009 s ] [ CPU TIME: 606.378441 s ] <<<<< ..
* Number of generators 206
.. >>>>> [ RES MEM : 1.163731 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.250290 s ] [ CPU TIME: 606.398767 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) 0.5701130703091622E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
200 -154.2376712955 0.00 1.2912432659 0.1662533604 0.6986
========== ================= =========== =============== =============== =================
n_d = 206
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.164658 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.967861 s ] [ CPU TIME: 655.191676 s ] <<<<< ..
* Number of generators 206
.. >>>>> [ RES MEM : 1.164658 GB ] [ VIRT MEM : 8.067692 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.968146 s ] [ CPU TIME: 655.212964 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 0.2846730022233635
Summary at N_det = 206
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.79573683
# PT2 -0.44193446 0.00000000
# rPT2 -0.37893521 0.00000000
#
# E+PT2 -154.23767130 0.00000000
# E+rPT2 -154.17467204 0.00000000
# ============ =============================
N_det = 206
N_states = 1
N_sop = 61
* State 1
< S^2 > = -2.486397635594563E-018
E = -153.795736834805
Variance = 1.29124326585252
PT norm = 0.407741781582462
PT2 = -0.441934460676300
rPT2 = -0.378935208818195
E+PT2 = -154.237671295482 +/- 0.000000000000000E+000
E+rPT2 = -154.174672043624 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.250319077542
Vee = 149.071735258283
Vecp = 0.000000000000000E+000
T = 153.859377177502
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4042 -154.19674882
-0.4249 -154.19559824
-0.4384 -154.20449599
-0.4652 -154.20000059
-0.4977 -154.27708218
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.151583 s ] [ CPU TIME: 668.234673 s ] <<<<< ..
* Energy of state 1 -153.8318213930620
* S^2 of state 1 -0.2004939529192354E-17
* Saved determinants 416
--------------------------------------------------------------------------------
* Number of unique beta determinants 164
* Number of unique alpha determinants 164
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.237350 s ] [ CPU TIME: 674.108976 s ] <<<<< ..
* Number of generators 416
.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.237630 s ] [ CPU TIME: 674.130017 s ] <<<<< ..
* Number of selectors 416
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8318213930620
.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.241974 s ] [ CPU TIME: 674.441102 s ] <<<<< ..
* Number of generators 416
.. >>>>> [ RES MEM : 1.263882 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.242248 s ] [ CPU TIME: 674.461406 s ] <<<<< ..
* Number of selectors 416
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 416
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7975519895553588E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
301 -154.2159355887 0.357E-02 1.1786875047 0.1374035872 1.0150
409 -154.2246722846 0.00 1.2007758065 0.1409075500 1.2290
========== ================= =========== =============== =============== =================
n_d = 416
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.265747 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.489807 s ] [ CPU TIME: 759.265645 s ] <<<<< ..
* Number of generators 416
.. >>>>> [ RES MEM : 1.265747 GB ] [ VIRT MEM : 8.160255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.490094 s ] [ CPU TIME: 759.286957 s ] <<<<< ..
* Number of selectors 416
* 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 0.3518071326900159
Summary at N_det = 416
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.83182139
# PT2 -0.39285089 0.00000000
# rPT2 -0.34433192 0.00000000
#
# E+PT2 -154.22467228 0.00000000
# E+rPT2 -154.17615332 0.00000000
# ============ =============================
N_det = 416
N_states = 1
N_sop = 104
* State 1
< S^2 > = -2.004939529192354E-018
E = -153.831821393062
Variance = 1.20077580650743
PT norm = 0.375376544234472
PT2 = -0.392850891509883
rPT2 = -0.344331923759440
E+PT2 = -154.224672284572 +/- 0.000000000000000E+000
E+rPT2 = -154.176153316821 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.244330080053
Vee = 149.011759600026
Vecp = 0.000000000000000E+000
T = 153.877279280013
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3789 -154.19089324
-0.4042 -154.19306896
-0.4249 -154.19357616
-0.4384 -154.19846851
-0.4652 -154.19742075
-0.4977 -154.24799365
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.671265 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.972880 s ] [ CPU TIME: 793.602675 s ] <<<<< ..
* Energy of state 1 -153.8780227449963
* S^2 of state 1 0.1664672204131466E-17
* Saved determinants 834
--------------------------------------------------------------------------------
* Number of unique beta determinants 267
* Number of unique alpha determinants 267
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.108071 s ] [ CPU TIME: 802.702629 s ] <<<<< ..
* Number of generators 834
.. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.108351 s ] [ CPU TIME: 802.723737 s ] <<<<< ..
* Number of selectors 834
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8780227449963
.. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.112595 s ] [ CPU TIME: 803.027585 s ] <<<<< ..
* Number of generators 834
.. >>>>> [ RES MEM : 1.671329 GB ] [ VIRT MEM : 8.691902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.112863 s ] [ CPU TIME: 803.046918 s ] <<<<< ..
* Number of selectors 834
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 834
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1250263743102551E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
79 -154.1992799387 0.103E-01 1.0497753544 0.1081864480 1.0001
736 -154.2125194075 0.394E-02 1.0895153766 0.1121290853 2.0034
820 -154.2133396194 0.00 1.0872190551 0.1129059894 2.1665
========== ================= =========== =============== =============== =================
n_d = 834
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.311382 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.296897 s ] [ CPU TIME: 951.960113 s ] <<<<< ..
* Number of generators 834
.. >>>>> [ RES MEM : 1.311382 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.297178 s ] [ CPU TIME: 951.981390 s ] <<<<< ..
* Number of selectors 834
* 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 0.4361784367106866
Summary at N_det = 834
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.87802274
# PT2 -0.33531687 0.00000000
# rPT2 -0.30129847 0.00000000
#
# E+PT2 -154.21333962 0.00000000
# E+rPT2 -154.17932122 0.00000000
# ============ =============================
N_det = 834
N_states = 1
N_sop = 205
* State 1
< S^2 > = 1.664672204131466E-018
E = -153.878022744996
Variance = 1.08721905512809
PT norm = 0.336014864910676
PT2 = -0.335316874361080
rPT2 = -0.301298472236208
E+PT2 = -154.213339619357 +/- 0.000000000000000E+000
E+rPT2 = -154.179321217232 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.243076536138
Vee = 148.940318831629
Vecp = 0.000000000000000E+000
T = 153.901265152561
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3443 -154.20150125
-0.3789 -154.19735454
-0.4042 -154.19665668
-0.4249 -154.19619356
-0.4384 -154.19847347
-0.4652 -154.19787003
-0.4977 -154.22950527
=========== ===================
* Number of unique alpha determinants 463
* Number of unique beta determinants 463
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.425456 s ] [ CPU TIME: 960.985359 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.426237 s ] [ CPU TIME: 961.040876 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.426818 s ] [ CPU TIME: 961.082005 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.311775 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.427094 s ] [ CPU TIME: 961.101875 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1669
* Number of threads for diagonalization 72
* Memory(Gb) 0.3705784678459167E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8780424892 0.000014 0.221E-01
2 -153.9263988066 0.000010 0.222E-02
3 -153.9274191690 0.000003 0.171E-03
4 -153.9275702264 0.000001 0.435E-05
5 -153.9275763469 0.000000 0.232E-06
6 -153.9275766571 0.000000 0.865E-08
7 -153.9275766714 0.000000 0.266E-09
8 -153.9275766719 0.000000 0.716E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.313484 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.461433 s ] [ CPU TIME: 963.557994 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.313484 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.461752 s ] [ CPU TIME: 963.581055 s ] <<<<< ..
* Energy of state 1 -153.9275766718908
* S^2 of state 1 0.1483806227815959E-10
* Saved determinants 1669
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.313488 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.685688 s ] [ CPU TIME: 978.356777 s ] <<<<< ..
* Number of generators 1668
.. >>>>> [ RES MEM : 1.313488 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.685979 s ] [ CPU TIME: 978.378804 s ] <<<<< ..
* Number of selectors 1668
* Number of comb teeth 64
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9275766718908
.. >>>>> [ RES MEM : 1.313725 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.695891 s ] [ CPU TIME: 979.077826 s ] <<<<< ..
* Number of generators 1668
.. >>>>> [ RES MEM : 1.313725 GB ] [ VIRT MEM : 8.370159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.696170 s ] [ CPU TIME: 979.098266 s ] <<<<< ..
* Number of selectors 1668
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 1668
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2154789254069328E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2050288560 0.302E-03 0.9646251920 0.0863826851 1.5899
========== ================= =========== =============== =============== =================
n_d = 1669
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.304424 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.505801 s ] [ CPU TIME: 1103.520016 s ] <<<<< ..
* Number of generators 1668
.. >>>>> [ RES MEM : 1.304424 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.506166 s ] [ CPU TIME: 1103.547276 s ] <<<<< ..
* Number of selectors 1668
* Number of comb teeth 64
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5252241477049384
Summary at N_det = 1669
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.92757667
# PT2 -0.27757612 0.00010748
# rPT2 -0.25549366 0.00009893
#
# E+PT2 -154.20515279 0.00010748
# E+rPT2 -154.18307033 0.00009893
# ============ =============================
N_det = 1669
N_states = 1
N_sop = 386
* State 1
< S^2 > = 1.483806227815959E-011
E = -153.927576671891
Variance = 0.964891298721565
PT norm = 0.293990742946494
PT2 = -0.277576120797448
rPT2 = -0.255493661352559
E+PT2 = -154.205152792688 +/- 1.074757785332229E-004
E+rPT2 = -154.183070333243 +/- 9.892558511619010E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.256500518067
Vee = 148.876628949336
Vecp = 0.000000000000000E+000
T = 153.928825089888
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3013 -154.20398245
-0.3443 -154.20291521
-0.3789 -154.20042644
-0.4042 -154.19942980
-0.4249 -154.19873799
-0.4384 -154.19981046
-0.4652 -154.19926692
=========== ===================
* Number of unique alpha determinants 829
* Number of unique beta determinants 829
.. >>>>> [ RES MEM : 1.305237 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.641173 s ] [ CPU TIME: 1113.079218 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3343
* Number of threads for diagonalization 72
* Memory(Gb) 0.7007069885730743E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9276254049 0.000030 0.203E-01
2 -153.9785580080 0.000006 0.163E-02
3 -153.9794084408 0.000002 0.119E-03
4 -153.9795321892 0.000001 0.430E-05
5 -153.9795391776 0.000000 0.254E-06
6 -153.9795395749 0.000000 0.116E-07
7 -153.9795395944 0.000000 0.407E-09
8 -153.9795395951 0.000000 0.153E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.309261 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.692804 s ] [ CPU TIME: 1116.735427 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.309261 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.693126 s ] [ CPU TIME: 1116.758157 s ] <<<<< ..
* Energy of state 1 -153.9795395951450
* S^2 of state 1 0.3035030722590449E-10
* Saved determinants 3343
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.890727 s ] [ CPU TIME: 1128.490702 s ] <<<<< ..
* Number of generators 3341
.. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.891024 s ] [ CPU TIME: 1128.512499 s ] <<<<< ..
* Number of selectors 3341
* Number of comb teeth 79
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9795395951450
.. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.899373 s ] [ CPU TIME: 1129.094919 s ] <<<<< ..
* Number of generators 3341
.. >>>>> [ RES MEM : 1.309322 GB ] [ VIRT MEM : 8.349392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.899679 s ] [ CPU TIME: 1129.115775 s ] <<<<< ..
* Number of selectors 3341
* Number of comb teeth 79
* pt2_n_tasks_max 1
* Number of tasks 3341
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3967844348400831E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1998484077 0.690E-03 0.8284166740 0.0630902112 2.8557
32 -154.1996882323 0.682E-04 0.8275835372 0.0630577451 3.8717
========== ================= =========== =============== =============== =================
n_d = 3343
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.330780 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.023310 s ] [ CPU TIME: 1413.127986 s ] <<<<< ..
* Number of generators 3341
.. >>>>> [ RES MEM : 1.330780 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.023607 s ] [ CPU TIME: 1413.149931 s ] <<<<< ..
* Number of selectors 3341
* Number of comb teeth 79
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6176765266020389
Summary at N_det = 3343
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.97953960
# PT2 -0.22017260 0.00005322
# rPT2 -0.20711033 0.00005006
#
# E+PT2 -154.19971219 0.00005322
# E+rPT2 -154.18664993 0.00005006
# ============ =============================
N_det = 3343
N_states = 1
N_sop = 734
* State 1
< S^2 > = 3.035030722590449E-011
E = -153.979539595145
Variance = 0.827574308237157
PT norm = 0.251135641680170
PT2 = -0.220172597152931
rPT2 = -0.207110332690220
E+PT2 = -154.199712192298 +/- 5.321681657078466E-005
E+rPT2 = -154.186649927835 +/- 5.005960199958026E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.266760697655
Vee = 148.806297229291
Vecp = 0.000000000000000E+000
T = 153.957454066267
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2555 -154.20197279
-0.3013 -154.20281759
-0.3443 -154.20264074
-0.3789 -154.20130840
-0.4042 -154.20057767
-0.4249 -154.20001214
-0.4384 -154.20057481
=========== ===================
* Number of unique alpha determinants 1443
* Number of unique beta determinants 1443
.. >>>>> [ RES MEM : 1.331715 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.128208 s ] [ CPU TIME: 1420.546103 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6690
* Number of threads for diagonalization 72
* Memory(Gb) 0.1325972378253937E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9795616283 0.000013 0.178E-01
2 -154.0311184836 0.000004 0.109E-02
3 -154.0319841267 0.000001 0.149E-03
4 -154.0321135001 0.000000 0.429E-05
5 -154.0321207826 0.000000 0.318E-06
6 -154.0321212664 0.000000 0.196E-07
7 -154.0321213000 0.000000 0.101E-08
8 -154.0321213017 0.000000 0.333E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.340759 GB ] [ VIRT MEM : 8.352070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.220245 s ] [ CPU TIME: 1427.137279 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.338047 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.220987 s ] [ CPU TIME: 1427.191256 s ] <<<<< ..
* Energy of state 1 -154.0321213017483
* S^2 of state 1 0.1916351143681075E-10
* Saved determinants 6690
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.613367 s ] [ CPU TIME: 1450.559252 s ] <<<<< ..
* Number of generators 6681
.. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.613695 s ] [ CPU TIME: 1450.582001 s ] <<<<< ..
* Number of selectors 6681
* Number of comb teeth 90
* pt2_n_tasks_max 1
* PT2 Energy denominator -154.0321213017483
.. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.622523 s ] [ CPU TIME: 1451.198834 s ] <<<<< ..
* Number of generators 6681
.. >>>>> [ RES MEM : 1.338448 GB ] [ VIRT MEM : 8.344257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.622832 s ] [ CPU TIME: 1451.220815 s ] <<<<< ..
* Number of selectors 6681
* Number of comb teeth 90
* pt2_n_tasks_max 1
* Number of tasks 6681
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7592801328748465E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1987306095 0.668E-03 0.6812687743 0.0438293379 5.4567
43 -154.1982353353 0.612E-04 0.6770184071 0.0437986200 6.4948
========== ================= =========== =============== =============== =================
n_d = 6690
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.345444 GB ] [ VIRT MEM : 8.342041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.364016 s ] [ CPU TIME: 1916.672736 s ] <<<<< ..
* Number of generators 6681
.. >>>>> [ RES MEM : 1.345444 GB ] [ VIRT MEM : 8.342041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.364322 s ] [ CPU TIME: 1916.695782 s ] <<<<< ..
* Number of selectors 6681
* Number of comb teeth 90
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7086908965877994
Summary at N_det = 6690
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.03212130
# PT2 -0.16612429 0.00006090
# rPT2 -0.15915386 0.00005835
#
# E+PT2 -154.19824560 0.00006090
# E+rPT2 -154.19127517 0.00005835
# ============ =============================
N_det = 6690
N_states = 1
N_sop = 1445
* State 1
< S^2 > = 1.916351143681075E-011
E = -154.032121301748
Variance = 0.677156340810186
PT norm = 0.209276845896751
PT2 = -0.166124293311621
rPT2 = -0.159153863657719
E+PT2 = -154.198245595060 +/- 6.090150598943341E-005
E+rPT2 = -154.191275165406 +/- 5.834613220963509E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.307735902039
Vee = 148.755762184373
Vecp = 0.000000000000000E+000
T = 153.996382608966
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2071 -154.20662501
-0.2555 -154.20464582
-0.3013 -154.20425112
-0.3443 -154.20380968
-0.3789 -154.20279869
-0.4042 -154.20214782
-0.4249 -154.20162605
=========== ===================
* Number of unique alpha determinants 2576
* Number of unique beta determinants 2576
.. >>>>> [ RES MEM : 1.339947 GB ] [ VIRT MEM : 8.335537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.483925 s ] [ CPU TIME: 1925.225753 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 13385
* Number of threads for diagonalization 72
* Memory(Gb) 0.2548571303486824E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0321336178 0.000006 0.127E-01
2 -154.0739340991 0.000002 0.639E-03
3 -154.0747261366 0.000000 0.135E-03
4 -154.0748276691 0.000000 0.349E-05
5 -154.0748343614 0.000000 0.218E-06
6 -154.0748347225 0.000000 0.162E-07
7 -154.0748347521 0.000000 0.940E-09
8 -154.0748347542 0.000000 0.501E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.353764 GB ] [ VIRT MEM : 8.350525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.697122 s ] [ CPU TIME: 1940.536408 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.350319 GB ] [ VIRT MEM : 8.344532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.698029 s ] [ CPU TIME: 1940.602238 s ] <<<<< ..
* Energy of state 1 -154.0748347542237
* S^2 of state 1 0.2250332598934187E-10
* Saved determinants 13385
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.348511 GB ] [ VIRT MEM : 8.341530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.140722 s ] [ CPU TIME: 1963.774471 s ] <<<<< ..
* Number of generators 13363
.. >>>>> [ RES MEM : 1.348511 GB ] [ VIRT MEM : 8.341530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.141042 s ] [ CPU TIME: 1963.798938 s ] <<<<< ..
* Number of selectors 13363
* Number of comb teeth 98
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0748347542237
.. >>>>> [ RES MEM : 1.341553 GB ] [ VIRT MEM : 8.335537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.151195 s ] [ CPU TIME: 1964.527108 s ] <<<<< ..
* Number of generators 13363
.. >>>>> [ RES MEM : 1.341553 GB ] [ VIRT MEM : 8.335537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.151504 s ] [ CPU TIME: 1964.549859 s ] <<<<< ..
* Number of selectors 13363
* Number of comb teeth 98
* pt2_n_tasks_max 2
* Number of tasks 13648
* Number of fragmented tasks 285
* Number of threads for PT2 72
* Memory (Gb) 0.1484743692353368
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1977997492 0.711E-03 0.5374750149 0.0302853175 5.4970
23 -154.1984736769 0.206E-03 0.5395710841 0.0304817063 6.7621
========== ================= =========== =============== =============== =================
n_d = 13385
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.378723 GB ] [ VIRT MEM : 8.366364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.672143 s ] [ CPU TIME: 2492.284199 s ] <<<<< ..
* Number of generators 13363
.. >>>>> [ RES MEM : 1.378723 GB ] [ VIRT MEM : 8.366364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.672455 s ] [ CPU TIME: 2492.307226 s ] <<<<< ..
* Number of selectors 13363
* Number of comb teeth 98
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7818295695144404
Summary at N_det = 13385
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.07483475
# PT2 -0.12361981 0.00018051
# rPT2 -0.11996402 0.00017517
#
# E+PT2 -154.19845456 0.00018051
# E+rPT2 -154.19479877 0.00017517
# ============ =============================
N_det = 13385
N_states = 1
N_sop = 2771
* State 1
< S^2 > = 2.250332598934187E-011
E = -154.074834754224
Variance = 0.539598986350730
PT norm = 0.174568297837060
PT2 = -0.123619809495592
rPT2 = -0.119964015225697
E+PT2 = -154.198454563719 +/- 1.805111866288877E-004
E+rPT2 = -154.194798769449 +/- 1.751729502699867E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.297594408619
Vee = 148.686026821878
Vecp = 0.000000000000000E+000
T = 154.013263025566
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1592 -154.20558487
-0.2071 -154.20608082
-0.2555 -154.20516889
-0.3013 -154.20480478
-0.3443 -154.20441923
-0.3789 -154.20366387
-0.4042 -154.20313086
=========== ===================
* Number of unique alpha determinants 5171
* Number of unique beta determinants 5171
.. >>>>> [ RES MEM : 1.382851 GB ] [ VIRT MEM : 8.366364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.829696 s ] [ CPU TIME: 2503.380762 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 26836
* Number of threads for diagonalization 72
* Memory(Gb) 0.5099050700664520E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0748354784 0.000000 0.792E-02
2 -154.1016669463 0.000002 0.319E-03
3 -154.1023880352 0.000000 0.236E-04
4 -154.1024362224 0.000000 0.281E-05
5 -154.1024408556 0.000000 0.388E-06
6 -154.1024413646 0.000000 0.281E-07
7 -154.1024414144 0.000000 0.146E-08
8 -154.1024414176 0.000000 0.118E-09
9 -154.1024414179 0.000000 0.963E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.414871 GB ] [ VIRT MEM : 8.400085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.419290 s ] [ CPU TIME: 2545.721236 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.403076 GB ] [ VIRT MEM : 8.381866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.421429 s ] [ CPU TIME: 2545.875528 s ] <<<<< ..
* Energy of state 1 -154.1024414178908
* S^2 of state 1 0.2494581497775033E-11
* Saved determinants 26836
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.409401 GB ] [ VIRT MEM : 8.384377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.993822 s ] [ CPU TIME: 2573.583671 s ] <<<<< ..
* Number of generators 26729
.. >>>>> [ RES MEM : 1.409401 GB ] [ VIRT MEM : 8.384377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.994237 s ] [ CPU TIME: 2573.613981 s ] <<<<< ..
* Number of selectors 26729
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.1024414178908
.. >>>>> [ RES MEM : 1.397736 GB ] [ VIRT MEM : 8.372166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.021885 s ] [ CPU TIME: 2575.571742 s ] <<<<< ..
* Number of generators 26729
.. >>>>> [ RES MEM : 1.397736 GB ] [ VIRT MEM : 8.372166 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.032861 s ] [ CPU TIME: 2576.349561 s ] <<<<< ..
* Number of selectors 26729
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 27359
* Number of fragmented tasks 315
* Number of threads for PT2 72
* Memory (Gb) 0.2941889458522201
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2005249603 0.944E-03 0.4541410597 0.0227518725 6.3675
14 -154.2001032154 0.287E-03 0.4522258285 0.0226580510 8.0031
20 -154.2001715695 0.223E-03 0.4528424111 0.0226622569 9.2262
27 -154.2001511248 0.169E-03 0.4527381001 0.0226560719 10.6286
========== ================= =========== =============== =============== =================
n_d = 26836
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.679119 GB ] [ VIRT MEM : 8.619953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.122988 s ] [ CPU TIME: 3430.492225 s ] <<<<< ..
* Number of generators 26729
.. >>>>> [ RES MEM : 1.679119 GB ] [ VIRT MEM : 8.619953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.123340 s ] [ CPU TIME: 3430.517889 s ] <<<<< ..
* Number of selectors 26729
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8272287133127297
Summary at N_det = 26836
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10244142
# PT2 -0.09771805 0.00014758
# rPT2 -0.09555274 0.00014431
#
# E+PT2 -154.20015946 0.00014758
# E+rPT2 -154.19799416 0.00014431
# ============ =============================
N_det = 26836
N_states = 1
N_sop = 5133
* State 1
< S^2 > = 2.494581497775033E-012
E = -154.102441417891
Variance = 0.452696631894412
PT norm = 0.150535110807350
PT2 = -9.771804621167303E-002
rPT2 = -9.555274274734880E-002
E+PT2 = -154.200159464102 +/- 1.475830409383723E-004
E+rPT2 = -154.197994160638 +/- 1.443127947330077E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.359702502954
Vee = 148.675879197505
Vecp = 0.000000000000000E+000
T = 154.057912080606
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1200 -154.21050184
-0.1592 -154.20769888
-0.2071 -154.20716940
-0.2555 -154.20625304
-0.3013 -154.20577865
-0.3443 -154.20534874
-0.3789 -154.20468626
=========== ===================
* Number of unique alpha determinants 10023
* Number of unique beta determinants 10023
.. >>>>> [ RES MEM : 1.682457 GB ] [ VIRT MEM : 8.619953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.456598 s ] [ CPU TIME: 3454.132666 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 53686
* Number of threads for diagonalization 72
* Memory(Gb) 0.1009326279163361
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1024428945 0.000001 0.440E-02
2 -154.1172483780 0.000001 0.550E-03
3 -154.1178562036 0.000001 0.109E-03
4 -154.1179933033 0.000001 0.241E-04
5 -154.1180330229 0.000000 0.304E-05
6 -154.1180389045 0.000000 0.308E-06
7 -154.1180396822 0.000000 0.367E-07
8 -154.1180397656 0.000000 0.481E-08
9 -154.1180397754 0.000000 0.507E-09
10 -154.1180397765 0.000000 0.488E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.746910 GB ] [ VIRT MEM : 8.690834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.996442 s ] [ CPU TIME: 3564.719394 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.720612 GB ] [ VIRT MEM : 8.654205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.000344 s ] [ CPU TIME: 3565.000333 s ] <<<<< ..
* Energy of state 1 -154.1180397765466
* S^2 of state 1 0.1129514461061826E-09
* Saved determinants 53686
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.701633 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.867879 s ] [ CPU TIME: 3604.168923 s ] <<<<< ..
* Number of generators 53274
.. >>>>> [ RES MEM : 1.701633 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.868298 s ] [ CPU TIME: 3604.199414 s ] <<<<< ..
* Number of selectors 53274
* Number of comb teeth 100
* pt2_n_tasks_max 6
* PT2 Energy denominator -154.1180397765466
.. >>>>> [ RES MEM : 1.702637 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.890139 s ] [ CPU TIME: 3605.745281 s ] <<<<< ..
* Number of generators 53274
.. >>>>> [ RES MEM : 1.702637 GB ] [ VIRT MEM : 8.629787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.890550 s ] [ CPU TIME: 3605.775211 s ] <<<<< ..
* Number of selectors 53274
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 58303
* Number of fragmented tasks 3725
* Number of threads for PT2 72
* Memory (Gb) 0.5850879176706075
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2033933269 0.247E-03 0.4146916283 0.0187846127 4.9866
4 -154.2028410833 0.620E-03 0.4113006332 0.0186899342 6.1060
6 -154.2025515296 0.477E-03 0.4096167478 0.0186306577 7.3765
8 -154.2019419529 0.501E-03 0.4074133519 0.0184755184 8.6130
10 -154.2021782738 0.417E-03 0.4077627666 0.0185578335 9.7900
14 -154.2023676385 0.369E-03 0.4085197804 0.0186023339 10.9658
19 -154.2025810285 0.334E-03 0.4097286108 0.0186395500 12.6888
23 -154.2026003444 0.298E-03 0.4097931346 0.0186420143 13.7829
27 -154.2026502686 0.261E-03 0.4100384774 0.0186516474 14.8337
30 -154.2024528508 0.254E-03 0.4089422803 0.0186178874 16.4949
34 -154.2023483559 0.239E-03 0.4085764444 0.0185911995 17.7315
39 -154.2023124056 0.220E-03 0.4082644141 0.0185882956 18.7865
42 -154.2023847392 0.203E-03 0.4086700989 0.0186014860 20.2115
49 -154.2022819719 0.165E-03 0.4081765591 0.0185794658 21.2818
55 -154.2023162164 0.146E-03 0.4083042976 0.0185877850 22.4665
========== ================= =========== =============== =============== =================
n_d = 53686
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.108479 GB ] [ VIRT MEM : 8.957218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.966286 s ] [ CPU TIME: 5243.124570 s ] <<<<< ..
* Number of generators 53274
.. >>>>> [ RES MEM : 2.108479 GB ] [ VIRT MEM : 8.957218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.966711 s ] [ CPU TIME: 5243.154615 s ] <<<<< ..
* Number of selectors 53274
* 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 0.8510692962057624
Summary at N_det = 53686
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11803978
# PT2 -0.08432954 0.00013819
# rPT2 -0.08278977 0.00013567
#
# E+PT2 -154.20236931 0.00013819
# E+rPT2 -154.20082954 0.00013567
# ============ =============================
N_det = 53686
N_states = 1
N_sop = 9012
* State 1
< S^2 > = 1.129514461061826E-010
E = -154.118039776547
Variance = 0.408559543258100
PT norm = 0.136376593569513
PT2 = -8.432953699288084E-002
rPT2 = -8.278976531086110E-002
E+PT2 = -154.202369313539 +/- 1.381884628363958E-004
E+rPT2 = -154.200829541857 +/- 1.356652818793453E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.381830741824
Vee = 148.656824285766
Vecp = 0.000000000000000E+000
T = 154.083496872560
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0956 -154.21922184
-0.1200 -154.21359174
-0.1592 -154.21000762
-0.2071 -154.20878880
-0.2555 -154.20768806
-0.3013 -154.20706442
-0.3443 -154.20655079
=========== ===================
* Number of unique beta determinants 18492
* Number of unique alpha determinants 18492
.. >>>>> [ RES MEM : 2.097244 GB ] [ VIRT MEM : 8.941547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.464861 s ] [ CPU TIME: 5278.580179 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 107409
* Number of threads for diagonalization 72
* Memory(Gb) 0.1971989907324314
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1180400075 0.000000 0.277E-02
2 -154.1274473532 0.000001 0.525E-03
3 -154.1278641700 0.000000 0.959E-04
4 -154.1280213729 0.000000 0.272E-04
5 -154.1280840539 0.000001 0.440E-05
6 -154.1280947763 0.000001 0.600E-06
7 -154.1280962385 0.000000 0.763E-07
8 -154.1280964072 0.000000 0.102E-07
9 -154.1280964292 0.000000 0.135E-08
10 -154.1280964318 0.000000 0.150E-09
11 -154.1280964321 0.000000 0.148E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.175259 GB ] [ VIRT MEM : 9.033699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.243794 s ] [ CPU TIME: 5619.016130 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.117706 GB ] [ VIRT MEM : 8.960938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.252126 s ] [ CPU TIME: 5619.615766 s ] <<<<< ..
* Energy of state 1 -154.1280964321479
* S^2 of state 1 0.2705967187315250E-10
* Saved determinants 107409
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.072521 GB ] [ VIRT MEM : 8.912594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.728836 s ] [ CPU TIME: 5672.794737 s ] <<<<< ..
* Number of generators 106408
.. >>>>> [ RES MEM : 2.072521 GB ] [ VIRT MEM : 8.912594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.729371 s ] [ CPU TIME: 5672.834166 s ] <<<<< ..
* Number of selectors 106408
* Number of comb teeth 100
* pt2_n_tasks_max 11
* PT2 Energy denominator -154.1280964321479
.. >>>>> [ RES MEM : 2.080574 GB ] [ VIRT MEM : 8.919384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.773307 s ] [ CPU TIME: 5675.988524 s ] <<<<< ..
* Number of generators 106408
.. >>>>> [ RES MEM : 2.080574 GB ] [ VIRT MEM : 8.919384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.773862 s ] [ CPU TIME: 5676.028737 s ] <<<<< ..
* Number of selectors 106408
* Number of comb teeth 100
* pt2_n_tasks_max 11
* Number of tasks 117360
* Number of fragmented tasks 4148
* Number of threads for PT2 72
* Memory (Gb) 1.167098753750324
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2051448787 0.467E-03 0.3862821225 0.0163067055 8.6542
5 -154.2040882440 0.756E-03 0.3806396762 0.0161032065 10.4216
6 -154.2037667534 0.709E-03 0.3789412515 0.0160391586 11.4953
7 -154.2036359220 0.613E-03 0.3778702935 0.0160261369 12.5752
9 -154.2036631945 0.482E-03 0.3776729190 0.0160485739 14.7114
14 -154.2033322770 0.332E-03 0.3760751662 0.0159831642 16.5264
18 -154.2033653157 0.255E-03 0.3760399506 0.0159945557 18.4563
23 -154.2032690288 0.260E-03 0.3753423971 0.0159797928 19.7720
24 -154.2033416008 0.248E-03 0.3757693696 0.0159916406 20.8345
28 -154.2034675735 0.232E-03 0.3767399342 0.0160037366 22.5852
31 -154.2034003951 0.219E-03 0.3764745115 0.0159883129 24.1122
34 -154.2034577153 0.203E-03 0.3765802821 0.0160079307 25.8282
40 -154.2035694418 0.192E-03 0.3772572538 0.0160276509 27.0242
41 -154.2036286182 0.197E-03 0.3776261526 0.0160368550 28.5297
47 -154.2036028482 0.172E-03 0.3776946837 0.0160256275 30.1962
54 -154.2037499517 0.166E-03 0.3786198453 0.0160497025 31.5853
61 -154.2036553004 0.155E-03 0.3780815276 0.0160317833 32.6111
68 -154.2036802403 0.149E-03 0.3782601971 0.0160353229 33.9733
74 -154.2036885387 0.142E-03 0.3784361171 0.0160327006 35.7715
82 -154.2036907898 0.141E-03 0.3784164273 0.0160347035 36.9633
86 -154.2037519708 0.138E-03 0.3786985379 0.0160479630 38.4894
========== ================= =========== =============== =============== =================
n_d = 107409
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.681717 GB ] [ VIRT MEM : 9.368355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.676320 s ] [ CPU TIME: 8436.433933 s ] <<<<< ..
* Number of generators 106408
.. >>>>> [ RES MEM : 2.681717 GB ] [ VIRT MEM : 9.368355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 121.677337 s ] [ CPU TIME: 8436.506794 s ] <<<<< ..
* Number of selectors 106408
* 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 0.8665084221384769
Summary at N_det = 107409
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12809643
# PT2 -0.07562842 0.00013687
# rPT2 -0.07443434 0.00013471
#
# E+PT2 -154.20372486 0.00013687
# E+rPT2 -154.20253077 0.00013471
# ============ =============================
N_det = 107409
N_states = 1
N_sop = 15078
* State 1
< S^2 > = 2.705967187315250E-011
E = -154.128096432148
Variance = 0.378562415160672
PT norm = 0.126657536504348
PT2 = -7.562842476389184E-002
rPT2 = -7.443433930074263E-002
E+PT2 = -154.203724856912 +/- 1.368687971000579E-004
E+rPT2 = -154.202530771449 +/- 1.347077969009115E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.388016956637
Vee = 148.634011536483
Vecp = 0.000000000000000E+000
T = 154.102439181054
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0828 -154.21768618
-0.0956 -154.21860307
-0.1200 -154.21480937
-0.1592 -154.21139493
-0.2071 -154.20994393
-0.2555 -154.20877621
-0.3013 -154.20808395
=========== ===================
* Number of unique beta determinants 32987
* Number of unique alpha determinants 32987
.. >>>>> [ RES MEM : 2.684925 GB ] [ VIRT MEM : 9.368351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.656333 s ] [ CPU TIME: 8506.290093 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 214852
* Number of threads for diagonalization 72
* Memory(Gb) 0.3825107365846634
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1280965760 0.000000 0.203E-02
2 -154.1354799598 0.000000 0.325E-03
3 -154.1357242040 0.000000 0.511E-04
4 -154.1358137598 0.000001 0.141E-04
5 -154.1358552458 0.000001 0.503E-05
6 -154.1358667175 0.000000 0.152E-05
7 -154.1358701377 0.000000 0.321E-06
8 -154.1358708560 0.000000 0.467E-07
9 -154.1358709667 0.000000 0.667E-08
10 -154.1358709817 0.000000 0.839E-09
11 -154.1358709839 0.000000 0.108E-09
12 -154.1358709841 0.000000 0.125E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.950523 GB ] [ VIRT MEM : 9.654163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.326094 s ] [ CPU TIME: 9243.004957 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.825771 GB ] [ VIRT MEM : 9.509624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.342485 s ] [ CPU TIME: 9244.183031 s ] <<<<< ..
* Energy of state 1 -154.1358709841104
* S^2 of state 1 0.6106098105374277E-11
* Saved determinants 214852
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.732944 GB ] [ VIRT MEM : 9.413429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.965478 s ] [ CPU TIME: 9310.707614 s ] <<<<< ..
* Number of generators 212342
.. >>>>> [ RES MEM : 2.732944 GB ] [ VIRT MEM : 9.413429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.966288 s ] [ CPU TIME: 9310.763900 s ] <<<<< ..
* Number of selectors 212342
* Number of comb teeth 100
* pt2_n_tasks_max 22
* PT2 Energy denominator -154.1358709841104
.. >>>>> [ RES MEM : 2.744324 GB ] [ VIRT MEM : 9.425270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.094659 s ] [ CPU TIME: 9319.921245 s ] <<<<< ..
* Number of generators 212342
.. >>>>> [ RES MEM : 2.744324 GB ] [ VIRT MEM : 9.425270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.095500 s ] [ CPU TIME: 9319.982961 s ] <<<<< ..
* Number of selectors 212342
* Number of comb teeth 100
* pt2_n_tasks_max 22
* Number of tasks 232034
* Number of fragmented tasks 4530
* Number of threads for PT2 72
* Memory (Gb) 2.331115746274591
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2055984186 0.177E-02 0.3623194602 0.0141961416 13.1424
4 -154.2063128645 0.155E-02 0.3646409219 0.0143907502 15.8839
5 -154.2055832337 0.141E-02 0.3596180519 0.0142928927 17.8044
6 -154.2055327484 0.114E-02 0.3588981250 0.0142995661 19.3405
7 -154.2053845997 0.948E-03 0.3575387007 0.0142868886 21.0324
9 -154.2052543877 0.875E-03 0.3568258546 0.0142634128 22.5934
11 -154.2050844454 0.743E-03 0.3555852757 0.0142406413 24.7179
14 -154.2051338002 0.564E-03 0.3560226721 0.0142421003 26.3114
17 -154.2053723322 0.476E-03 0.3573731744 0.0142865630 27.8044
20 -154.2051915432 0.417E-03 0.3558560359 0.0142743306 30.5074
24 -154.2053808541 0.380E-03 0.3565778341 0.0143218096 32.9044
28 -154.2053612829 0.329E-03 0.3562601854 0.0143244499 35.6716
32 -154.2053585527 0.280E-03 0.3565350209 0.0143148420 37.9094
35 -154.2052092529 0.273E-03 0.3558484975 0.0142838014 40.7764
42 -154.2050833264 0.262E-03 0.3553486314 0.0142537945 43.4234
43 -154.2051445670 0.255E-03 0.3557854520 0.0142624465 44.7526
51 -154.2048834347 0.246E-03 0.3544713079 0.0142092643 45.8514
54 -154.2048262898 0.236E-03 0.3541304411 0.0142004176 47.3774
60 -154.2047499168 0.230E-03 0.3538010294 0.0141828925 48.7546
62 -154.2048261945 0.218E-03 0.3541668796 0.0141998736 50.5075
71 -154.2047455336 0.200E-03 0.3538157523 0.0141814425 51.5898
77 -154.2047951935 0.195E-03 0.3541187736 0.0141897224 53.4419
80 -154.2049521466 0.215E-03 0.3549009038 0.0142226765 55.4647
89 -154.2049943954 0.199E-03 0.3553304988 0.0142246633 56.9024
92 -154.2050101857 0.193E-03 0.3554217683 0.0142274265 58.3864
103 -154.2049193316 0.173E-03 0.3549123882 0.0142102630 59.5054
109 -154.2049170618 0.172E-03 0.3548581151 0.0142114111 60.7627
120 -154.2049105230 0.156E-03 0.3548243800 0.0142098178 63.3200
124 -154.2049302592 0.155E-03 0.3548614381 0.0142166608 64.5877
131 -154.2048755933 0.152E-03 0.3545856425 0.0142057686 66.4114
142 -154.2049077814 0.144E-03 0.3547026185 0.0142137620 67.6005
147 -154.2048734301 0.143E-03 0.3545562244 0.0142060237 69.0754
154 -154.2048352479 0.139E-03 0.3542949853 0.0142002789 73.0414
167 -154.2048812168 0.131E-03 0.3544508080 0.0142121683 74.5264
177 -154.2048808155 0.126E-03 0.3544437417 0.0142126660 75.6084
181 -154.2049240818 0.125E-03 0.3547151129 0.0142195725 76.7577
190 -154.2049369950 0.116E-03 0.3547974137 0.0142216142 78.7682
201 -154.2049453779 0.110E-03 0.3548408095 0.0142229912 80.2295
215 -154.2049225842 0.105E-03 0.3547228841 0.0142184043 82.4792
========== ================= =========== =============== =============== =================
n_d = 214852
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.314651 GB ] [ VIRT MEM : 9.737061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.335645 s ] [ CPU TIME: 15237.470150 s ] <<<<< ..
* Number of generators 212342
.. >>>>> [ RES MEM : 3.314651 GB ] [ VIRT MEM : 9.737061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 219.337183 s ] [ CPU TIME: 15237.579701 s ] <<<<< ..
* Number of selectors 212342
* 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 0.8781860941262674
Summary at N_det = 214852
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13587098
# PT2 -0.06906657 0.00010295
# rPT2 -0.06809813 0.00010151
#
# E+PT2 -154.20493755 0.00010295
# E+rPT2 -154.20396911 0.00010151
# ============ =============================
N_det = 214852
N_states = 1
N_sop = 23996
* State 1
< S^2 > = 6.106098105374277E-012
E = -154.135870984110
Variance = 0.354804814101292
PT norm = 0.119252776836703
PT2 = -6.906656756790380E-002
rPT2 = -6.809812877132707E-002
E+PT2 = -154.204937551678 +/- 1.029503377362576E-004
E+rPT2 = -154.203969112882 +/- 1.015067869026876E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.385771651430
Vee = 148.609750744947
Vecp = 0.000000000000000E+000
T = 154.116680115421
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0744 -154.21942762
-0.0828 -154.21845419
-0.0956 -154.21869540
-0.1200 -154.21566530
-0.1592 -154.21244253
-0.2071 -154.21087894
-0.2555 -154.20967749
=========== ===================
* Number of unique beta determinants 58761
* Number of unique alpha determinants 58761
.. >>>>> [ RES MEM : 3.213898 GB ] [ VIRT MEM : 9.630058 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.868162 s ] [ CPU TIME: 15418.263408 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 429706
* Number of threads for diagonalization 72
* Memory(Gb) 0.7435912266373634
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1358710004 0.000000 0.155E-02
2 -154.1417502845 0.000000 0.184E-03
3 -154.1418980288 0.000000 0.216E-04
4 -154.1419356794 0.000000 0.309E-05
5 -154.1419458357 0.000000 0.103E-05
6 -154.1419488865 0.000000 0.398E-06
7 -154.1419497302 0.000000 0.805E-07
8 -154.1419499167 0.000000 0.117E-07
9 -154.1419499453 0.000000 0.148E-08
10 -154.1419499490 0.000000 0.195E-09
11 -154.1419499495 0.000000 0.244E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.565945 GB ] [ VIRT MEM : 10.038139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.935266 s ] [ CPU TIME: 16973.077581 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.143555 GB ] [ VIRT MEM : 9.557171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.987121 s ] [ CPU TIME: 16976.802675 s ] <<<<< ..
* Energy of state 1 -154.1419499495447
* S^2 of state 1 0.2034662335891914E-10
* Saved determinants 429706
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.150246 GB ] [ VIRT MEM : 9.557171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.961503 s ] [ CPU TIME: 17074.985828 s ] <<<<< ..
* Number of generators 423756
.. >>>>> [ RES MEM : 3.150246 GB ] [ VIRT MEM : 9.557171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.962791 s ] [ CPU TIME: 17075.079042 s ] <<<<< ..
* Number of selectors 423756
* Number of comb teeth 100
* pt2_n_tasks_max 43
* PT2 Energy denominator -154.1419499495447
.. >>>>> [ RES MEM : 3.194721 GB ] [ VIRT MEM : 9.602070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.170007 s ] [ CPU TIME: 17089.961142 s ] <<<<< ..
* Number of generators 423756
.. >>>>> [ RES MEM : 3.194721 GB ] [ VIRT MEM : 9.602070 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.171248 s ] [ CPU TIME: 17090.050871 s ] <<<<< ..
* Number of selectors 423756
* Number of comb teeth 100
* pt2_n_tasks_max 43
* Number of tasks 460313
* Number of fragmented tasks 4788
* Number of threads for PT2 72
* Memory (Gb) 4.658754952698946
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2056831566 0.121E-02 0.3372056895 0.0127143997 27.2424
5 -154.2053539851 0.709E-03 0.3330496555 0.0127326468 31.5282
6 -154.2056001452 0.667E-03 0.3344400450 0.0127786467 36.0101
8 -154.2054936570 0.615E-03 0.3335909002 0.0127711112 39.0969
9 -154.2053617823 0.557E-03 0.3327537258 0.0127525554 43.1712
12 -154.2052184329 0.426E-03 0.3313634246 0.0127409000 44.5582
14 -154.2051004034 0.438E-03 0.3313921183 0.0126918787 46.5912
18 -154.2049359202 0.341E-03 0.3303034100 0.0126679601 50.3531
20 -154.2049160421 0.328E-03 0.3301400297 0.0126667346 52.8241
22 -154.2048736616 0.304E-03 0.3298451594 0.0126619894 54.3871
24 -154.2049097116 0.304E-03 0.3300644145 0.0126704576 57.3805
28 -154.2051521095 0.315E-03 0.3312569121 0.0127223514 61.6551
30 -154.2050584227 0.303E-03 0.3307962121 0.0127017972 62.9133
33 -154.2050900659 0.275E-03 0.3308618720 0.0127135732 65.8352
36 -154.2052240571 0.264E-03 0.3315276282 0.0127404843 70.1262
42 -154.2053083523 0.232E-03 0.3321480712 0.0127477979 72.1952
44 -154.2052985806 0.225E-03 0.3321345759 0.0127439368 73.6771
45 -154.2053157495 0.217E-03 0.3322419736 0.0127468787 75.4913
46 -154.2052992763 0.212E-03 0.3321626368 0.0127433738 76.7952
49 -154.2053171312 0.204E-03 0.3321139468 0.0127518464 78.1743
52 -154.2053560959 0.205E-03 0.3322838211 0.0127603717 80.7773
61 -154.2052539091 0.198E-03 0.3319424213 0.0127355330 84.1320
62 -154.2053104702 0.208E-03 0.3322770402 0.0127454502 86.2951
68 -154.2053329468 0.194E-03 0.3325429218 0.0127451346 88.0832
77 -154.2053072441 0.177E-03 0.3322314624 0.0127462431 89.1241
82 -154.2052790894 0.164E-03 0.3320761852 0.0127406178 90.8782
84 -154.2052839363 0.161E-03 0.3321075961 0.0127409816 93.5491
85 -154.2052977810 0.160E-03 0.3321453637 0.0127450927 95.8352
92 -154.2053109809 0.155E-03 0.3322933463 0.0127455657 96.9431
105 -154.2053222463 0.145E-03 0.3323798260 0.0127470512 98.5191
109 -154.2053615283 0.143E-03 0.3326363463 0.0127536186 101.5922
114 -154.2053415608 0.139E-03 0.3325608860 0.0127486592 104.1632
118 -154.2053449194 0.139E-03 0.3325929353 0.0127486784 106.6153
120 -154.2053291807 0.134E-03 0.3325376772 0.0127442161 107.6701
128 -154.2053111214 0.131E-03 0.3324342434 0.0127412276 113.0058
146 -154.2053339689 0.125E-03 0.3325444405 0.0127463719 114.9132
147 -154.2053486210 0.125E-03 0.3326253146 0.0127490628 116.3908
155 -154.2053819031 0.121E-03 0.3327504624 0.0127576283 117.4440
157 -154.2053921004 0.120E-03 0.3328076364 0.0127594871 122.2342
170 -154.2053874339 0.113E-03 0.3327986335 0.0127577324 123.2362
172 -154.2053892177 0.112E-03 0.3328169238 0.0127579972 126.2588
182 -154.2054221967 0.106E-03 0.3329650270 0.0127653915 127.7047
189 -154.2054800447 0.107E-03 0.3332256506 0.0127781075 128.7507
========== ================= =========== =============== =============== =================
n_d = 429706
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.660172 GB ] [ VIRT MEM : 9.983162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.615820 s ] [ CPU TIME: 26344.369701 s ] <<<<< ..
* Number of generators 423756
.. >>>>> [ RES MEM : 3.660172 GB ] [ VIRT MEM : 9.983162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 380.617061 s ] [ CPU TIME: 26344.459675 s ] <<<<< ..
* Number of selectors 423756
* 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 0.8878765903791728
Summary at N_det = 429706
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14194995
# PT2 -0.06356686 0.00010520
# rPT2 -0.06276437 0.00010387
#
# E+PT2 -154.20551681 0.00010520
# E+rPT2 -154.20471431 0.00010387
# ============ =============================
N_det = 429706
N_states = 1
N_sop = 37826
* State 1
< S^2 > = 2.034662335891914E-011
E = -154.141949949545
Variance = 0.333398888311344
PT norm = 0.113074590874591
PT2 = -6.356686197702167E-002
rPT2 = -6.276436539345123E-002
E+PT2 = -154.205516811522 +/- 1.052013305984195E-004
E+rPT2 = -154.204714314938 +/- 1.038732218045198E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.389268115588
Vee = 148.594616174678
Vecp = 0.000000000000000E+000
T = 154.129232184413
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0681 -154.21348338
-0.0744 -154.21662696
-0.0828 -154.21728701
-0.0956 -154.21798111
-0.1200 -154.21584233
-0.1592 -154.21300189
-0.2071 -154.21146568
=========== ===================
* Number of unique beta determinants 104562
* Number of unique alpha determinants 104562
.. >>>>> [ RES MEM : 3.603008 GB ] [ VIRT MEM : 9.931061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.014985 s ] [ CPU TIME: 26793.576459 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 859423
* Number of threads for diagonalization 72
* Memory(Gb) 1.448786612600088
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1419499717 0.000000 0.147E-02
2 -154.1475816717 0.000000 0.180E-03
3 -154.1477366942 0.000000 0.208E-04
4 -154.1477720806 0.000000 0.230E-05
5 -154.1477786203 0.000000 0.572E-06
6 -154.1477804446 0.000000 0.211E-06
7 -154.1477809879 0.000000 0.423E-07
8 -154.1477811001 0.000000 0.742E-08
9 -154.1477811181 0.000000 0.104E-08
10 -154.1477811207 0.000000 0.156E-09
11 -154.1477811210 0.000000 0.232E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.407818 GB ] [ VIRT MEM : 10.849056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.891525 s ] [ CPU TIME: 31223.964403 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.562672 GB ] [ VIRT MEM : 9.888107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 454.988035 s ] [ CPU TIME: 31228.358060 s ] <<<<< ..
* Energy of state 1 -154.1477811210463
* S^2 of state 1 0.3658491971334139E-10
* Saved determinants 859423
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.525635 GB ] [ VIRT MEM : 9.846954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.936268 s ] [ CPU TIME: 31403.486941 s ] <<<<< ..
* Number of generators 846652
.. >>>>> [ RES MEM : 3.525635 GB ] [ VIRT MEM : 9.846954 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 464.938605 s ] [ CPU TIME: 31403.650539 s ] <<<<< ..
* Number of selectors 846652
* Number of comb teeth 100
* pt2_n_tasks_max 85
* PT2 Energy denominator -154.1477811210463
.. >>>>> [ RES MEM : 3.615612 GB ] [ VIRT MEM : 9.937206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 465.451322 s ] [ CPU TIME: 31439.848752 s ] <<<<< ..
* Number of generators 846652
.. >>>>> [ RES MEM : 3.615612 GB ] [ VIRT MEM : 9.937206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 465.453496 s ] [ CPU TIME: 31440.003443 s ] <<<<< ..
* Number of selectors 846652
* Number of comb teeth 100
* pt2_n_tasks_max 85
* Number of tasks 912768
* Number of fragmented tasks 5025
* Number of threads for PT2 72
* Memory (Gb) 9.253546700030565
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2077212257 0.203E-02 0.3216066856 0.0117585802 60.1400
4 -154.2067726712 0.178E-02 0.3147531920 0.0116326921 70.8849
6 -154.2062907957 0.117E-02 0.3127370406 0.0115162084 79.0599
7 -154.2061839149 0.101E-02 0.3118386399 0.0115060952 82.9349
9 -154.2058457086 0.811E-03 0.3105449849 0.0114172155 90.2611
12 -154.2060599389 0.637E-03 0.3117267727 0.0114577369 95.1965
14 -154.2061527097 0.565E-03 0.3127154277 0.0114590387 97.3619
15 -154.2060303522 0.538E-03 0.3118549697 0.0114414629 100.7519
18 -154.2060728492 0.497E-03 0.3123445646 0.0114403504 105.8290
19 -154.2060366259 0.471E-03 0.3122849905 0.0114281594 109.5629
20 -154.2059938000 0.447E-03 0.3119959550 0.0114227822 113.7676
24 -154.2060972943 0.403E-03 0.3122772288 0.0114547444 116.8459
27 -154.2061042937 0.402E-03 0.3123805566 0.0114503041 123.4879
29 -154.2062538893 0.418E-03 0.3134809917 0.0114690006 131.5979
32 -154.2061981511 0.380E-03 0.3132102230 0.0114576580 136.9829
34 -154.2061582743 0.365E-03 0.3132136177 0.0114426654 139.6428
40 -154.2061242239 0.310E-03 0.3128172807 0.0114432238 141.2417
41 -154.2061503437 0.303E-03 0.3128864778 0.0114509033 146.7929
42 -154.2060417201 0.306E-03 0.3123955780 0.0114273380 152.9364
43 -154.2060091395 0.300E-03 0.3121438304 0.0114233516 155.8269
47 -154.2060780764 0.282E-03 0.3124003419 0.0114393293 159.7858
48 -154.2060741152 0.265E-03 0.3123196357 0.0114408746 165.9059
54 -154.2060739129 0.250E-03 0.3123647215 0.0114396635 170.8559
63 -154.2059836179 0.241E-03 0.3118287837 0.0114234365 176.1350
69 -154.2060194938 0.236E-03 0.3121106632 0.0114273369 178.0799
71 -154.2060098138 0.224E-03 0.3120699812 0.0114246335 179.9339
75 -154.2060698213 0.217E-03 0.3123753327 0.0114365291 182.9729
78 -154.2060729426 0.212E-03 0.3124214475 0.0114362327 187.3959
82 -154.2060823800 0.207E-03 0.3125359772 0.0114371304 188.8922
89 -154.2060778450 0.197E-03 0.3125499921 0.0114342039 197.2809
105 -154.2060206456 0.172E-03 0.3123938361 0.0114176664 201.6559
111 -154.2060594578 0.163E-03 0.3125732483 0.0114263803 206.3289
118 -154.2060168078 0.157E-03 0.3123235508 0.0114187011 213.4789
128 -154.2060477469 0.148E-03 0.3125952424 0.0114217009 223.7479
144 -154.2061096889 0.138E-03 0.3129320186 0.0114327596 229.9339
156 -154.2060861758 0.139E-03 0.3127534129 0.0114294014 230.9449
160 -154.2060885602 0.137E-03 0.3127609499 0.0114297884 232.0569
161 -154.2060769087 0.135E-03 0.3127822813 0.0114244983 239.1952
171 -154.2060583623 0.135E-03 0.3126528291 0.0114216435 240.2612
172 -154.2060566552 0.134E-03 0.3126244667 0.0114218883 246.0929
186 -154.2061462001 0.129E-03 0.3130957432 0.0114396261 252.6599
195 -154.2061733456 0.126E-03 0.3131686920 0.0114468602 255.7901
198 -154.2061712650 0.125E-03 0.3131567878 0.0114464578 258.7010
203 -154.2061923053 0.123E-03 0.3132476562 0.0114512556 261.5719
218 -154.2061549015 0.114E-03 0.3130548586 0.0114437107 265.0845
219 -154.2061527556 0.113E-03 0.3130472952 0.0114431059 267.9943
221 -154.2061488823 0.114E-03 0.3130027096 0.0114431395 277.0039
248 -154.2061050001 0.107E-03 0.3127814804 0.0114344679 281.2718
267 -154.2060840491 0.103E-03 0.3126780022 0.0114301647 284.3274
276 -154.2061118078 0.103E-03 0.3128397331 0.0114350731 288.8265
297 -154.2060904837 0.967E-04 0.3127456695 0.0114305561 292.8393
299 -154.2060910534 0.960E-04 0.3127450333 0.0114307630 297.3833
313 -154.2060717664 0.934E-04 0.3126697284 0.0114261155 298.8029
317 -154.2060786365 0.930E-04 0.3127064623 0.0114273584 307.9648
========== ================= =========== =============== =============== =================
n_d = 859423
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.778027 GB ] [ VIRT MEM : 10.217525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 776.583975 s ] [ CPU TIME: 53452.815764 s ] <<<<< ..
* Number of generators 846652
.. >>>>> [ RES MEM : 3.778027 GB ] [ VIRT MEM : 10.217525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 776.586129 s ] [ CPU TIME: 53452.970979 s ] <<<<< ..
* Number of selectors 846652
* Number of comb teeth 100
* pt2_n_tasks_max 85
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8971567122309451
Summary at N_det = 859423
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14778112
# PT2 -0.05830124 0.00008531
# rPT2 -0.05764249 0.00008435
#
# E+PT2 -154.20608236 0.00008531
# E+rPT2 -154.20542361 0.00008435
# ============ =============================
N_det = 859423
N_states = 1
N_sop = 60448
* State 1
< S^2 > = 3.658491971334139E-011
E = -154.147781121046
Variance = 0.312718012706689
PT norm = 0.106902890703465
PT2 = -5.830124319716209E-002
rPT2 = -5.764249165766090E-002
E+PT2 = -154.206082364243 +/- 8.531018744838847E-005
E+rPT2 = -154.205423612704 +/- 8.434625916427433E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.396552421726
Vee = 148.582472993365
Vecp = 0.000000000000000E+000
T = 154.142828500364
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0628 -154.21340618
-0.0681 -154.21344368
-0.0744 -154.21535500
-0.0828 -154.21630315
-0.0956 -154.21721583
-0.1200 -154.21576982
-0.1592 -154.21332466
=========== ===================
* Number of unique beta determinants 190414
* Number of unique alpha determinants 190414
.. >>>>> [ RES MEM : 4.160686 GB ] [ VIRT MEM : 10.681629 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 795.744946 s ] [ CPU TIME: 54788.809939 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1718859
* Number of threads for diagonalization 72
* Memory(Gb) 2.842193644493818
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1477811269 0.000000 0.125E-02
2 -154.1527478651 0.000000 0.146E-03
3 -154.1528868234 0.000000 0.189E-04
4 -154.1529177764 0.000000 0.181E-05
5 -154.1529230708 0.000000 0.379E-06
6 -154.1529241964 0.000000 0.116E-06
7 -154.1529245199 0.000000 0.229E-07
8 -154.1529245818 0.000000 0.517E-08
9 -154.1529245941 0.000000 0.124E-08
10 -154.1529245969 0.000000 0.267E-09
11 -154.1529245975 0.000000 0.529E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.237198 GB ] [ VIRT MEM : 11.982323 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1006.927489 s ] [ CPU TIME: 68589.676297 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.546806 GB ] [ VIRT MEM : 10.060925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1007.136729 s ] [ CPU TIME: 68597.041806 s ] <<<<< ..
* Energy of state 1 -154.1529245974854
* S^2 of state 1 0.1747620902035134E-09
* Saved determinants 1718859
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.505989 GB ] [ VIRT MEM : 9.884411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1026.845842 s ] [ CPU TIME: 68886.884123 s ] <<<<< ..
* Number of generators 1689674
.. >>>>> [ RES MEM : 3.505989 GB ] [ VIRT MEM : 9.884411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1026.849986 s ] [ CPU TIME: 68887.182352 s ] <<<<< ..
* Number of selectors 1689674
* Number of comb teeth 100
* pt2_n_tasks_max 169
* PT2 Energy denominator -154.1529245974854
.. >>>>> [ RES MEM : 3.714642 GB ] [ VIRT MEM : 10.093773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1027.819436 s ] [ CPU TIME: 68951.286305 s ] <<<<< ..
* Number of generators 1689674
.. >>>>> [ RES MEM : 3.714642 GB ] [ VIRT MEM : 10.093773 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1027.823518 s ] [ CPU TIME: 68951.580115 s ] <<<<< ..
* Number of selectors 1689674
* Number of comb teeth 100
* pt2_n_tasks_max 169
* Number of tasks 1806650
* Number of fragmented tasks 5263
* Number of threads for PT2 72
* Memory (Gb) 9.343500308617950
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2051827214 0.340E-03 0.2866779385 0.0099824894 150.0682
4 -154.2046056029 0.671E-03 0.2840875024 0.0098629778 159.0885
5 -154.2040905396 0.712E-03 0.2810391495 0.0097752952 175.0682
6 -154.2043202771 0.570E-03 0.2813767254 0.0098511104 182.8452
7 -154.2041898870 0.489E-03 0.2801896621 0.0098409614 207.6562
8 -154.2043525066 0.425E-03 0.2809981111 0.0098738540 215.2033
9 -154.2048887214 0.667E-03 0.2840137055 0.0099722959 226.2162
12 -154.2049504775 0.474E-03 0.2844557828 0.0099794491 238.0192
14 -154.2052541612 0.486E-03 0.2861294982 0.0100342280 244.2943
18 -154.2053640102 0.469E-03 0.2870998283 0.0100425176 256.6762
19 -154.2056763529 0.545E-03 0.2888979163 0.0100983904 262.1562
20 -154.2056417540 0.512E-03 0.2885093015 0.0100981847 291.7752
24 -154.2057197622 0.429E-03 0.2887746778 0.0101204742 296.4783
27 -154.2058147179 0.387E-03 0.2893284088 0.0101373386 303.4995
28 -154.2058323281 0.373E-03 0.2894826001 0.0101385168 319.4062
29 -154.2058673819 0.361E-03 0.2896554399 0.0101476152 328.3052
35 -154.2060351101 0.335E-03 0.2905563680 0.0101802269 333.6341
41 -154.2061102517 0.301E-03 0.2909284129 0.0101944323 355.2192
42 -154.2061010194 0.295E-03 0.2908556265 0.0101936776 365.2152
49 -154.2059788689 0.302E-03 0.2901150643 0.0101732599 383.3672
60 -154.2058621400 0.256E-03 0.2896323090 0.0101467249 384.9544
71 -154.2058939504 0.237E-03 0.2895578844 0.0101618714 393.7232
73 -154.2058703903 0.231E-03 0.2894334549 0.0101575745 395.2482
77 -154.2059723758 0.229E-03 0.2899794071 0.0101772225 416.4342
86 -154.2060488750 0.214E-03 0.2902792453 0.0101952942 419.3012
94 -154.2061023825 0.203E-03 0.2905141759 0.0102067517 426.5241
98 -154.2060847887 0.199E-03 0.2904631861 0.0102020269 435.1392
105 -154.2061487077 0.195E-03 0.2907914161 0.0102148621 437.6220
107 -154.2061715725 0.193E-03 0.2909064235 0.0102197394 445.8743
109 -154.2061529960 0.192E-03 0.2908149319 0.0102158800 448.6383
111 -154.2061510484 0.189E-03 0.2908396600 0.0102145572 451.9082
115 -154.2061178055 0.182E-03 0.2906861123 0.0102074216 472.3112
126 -154.2062255027 0.183E-03 0.2912861470 0.0102278177 485.2934
143 -154.2062885306 0.159E-03 0.2916888808 0.0102381628 486.4782
144 -154.2063021619 0.158E-03 0.2918261104 0.0102387036 488.5433
148 -154.2062805895 0.155E-03 0.2916458640 0.0102363813 490.5489
149 -154.2062912755 0.154E-03 0.2916927826 0.0102386762 494.2642
152 -154.2063084159 0.154E-03 0.2917681285 0.0102427410 499.5392
154 -154.2062915636 0.153E-03 0.2916727197 0.0102396441 506.4262
157 -154.2062983745 0.147E-03 0.2917449783 0.0102395288 516.8989
159 -154.2063073299 0.145E-03 0.2917645545 0.0102422489 518.3572
167 -154.2063439165 0.141E-03 0.2919815366 0.0102482150 520.4232
170 -154.2063945304 0.139E-03 0.2922169947 0.0102598223 527.0482
172 -154.2063980030 0.138E-03 0.2922542751 0.0102600325 534.0512
182 -154.2064036725 0.133E-03 0.2922865209 0.0102611401 537.4844
191 -154.2064004732 0.130E-03 0.2922022765 0.0102624687 541.5412
193 -154.2063730756 0.131E-03 0.2920725549 0.0102566020 546.3459
195 -154.2063727113 0.130E-03 0.2920804899 0.0102562781 556.2516
198 -154.2063817219 0.129E-03 0.2921613643 0.0102571348 559.6083
209 -154.2063152645 0.124E-03 0.2918314997 0.0102438167 562.4542
213 -154.2063417709 0.125E-03 0.2919662042 0.0102490608 565.8723
218 -154.2063639148 0.121E-03 0.2921027899 0.0102528879 572.9574
221 -154.2063410932 0.120E-03 0.2919754458 0.0102485550 576.5279
234 -154.2063606834 0.118E-03 0.2921028541 0.0102512763 609.1462
251 -154.2063641226 0.112E-03 0.2920989697 0.0102525887 612.7602
280 -154.2063586707 0.105E-03 0.2921010924 0.0102504038 623.5613
281 -154.2063592769 0.104E-03 0.2920961179 0.0102507345 629.4792
288 -154.2063666524 0.103E-03 0.2921240480 0.0102526262 633.8002
317 -154.2063329837 0.983E-04 0.2919636861 0.0102456972 643.5315
342 -154.2063206637 0.935E-04 0.2919608137 0.0102415502 651.6477
359 -154.2063090076 0.905E-04 0.2918863312 0.0102395551 660.2079
368 -154.2062887190 0.887E-04 0.2918123842 0.0102347208 663.2042
378 -154.2062711389 0.871E-04 0.2917064682 0.0102318525 668.5973
388 -154.2062639678 0.860E-04 0.2916318267 0.0102315320 678.3988
========== ================= =========== =============== =============== =================
n_d = 1718859
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.526184 GB ] [ VIRT MEM : 11.259830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1712.423258 s ] [ CPU TIME: 117212.072456 s ] <<<<< ..
* Number of generators 1689674
.. >>>>> [ RES MEM : 4.526184 GB ] [ VIRT MEM : 11.259830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1712.427229 s ] [ CPU TIME: 117212.358209 s ] <<<<< ..
* Number of selectors 1689674
* Number of comb teeth 100
* pt2_n_tasks_max 169
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9057996750758056
Summary at N_det = 1718859
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15292460
# PT2 -0.05337011 0.00008417
# rPT2 -0.05282932 0.00008331
#
# E+PT2 -154.20629470 0.00008417
# E+rPT2 -154.20575392 0.00008331
# ============ =============================
N_det = 1718859
N_states = 1
N_sop = 95134
* State 1
< S^2 > = 1.747620902035134E-010
E = -154.152924597485
Variance = 0.291830848052941
PT norm = 0.101175158426676
PT2 = -5.337010743155268E-002
rPT2 = -5.282932466256033E-002
E+PT2 = -154.206294704917 +/- 8.416553298035071E-005
E+rPT2 = -154.205753922148 +/- 8.331270970212882E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.401436336489
Vee = 148.570148352223
Vecp = 0.000000000000000E+000
T = 154.154893579828
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0576 -154.20937940
-0.0628 -154.21136065
-0.0681 -154.21217090
-0.0744 -154.21387182
-0.0828 -154.21504767
-0.0956 -154.21619323
-0.1200 -154.21538319
=========== ===================
* Number of unique beta determinants 352762
* Number of unique alpha determinants 352762
.. >>>>> [ RES MEM : 3.820583 GB ] [ VIRT MEM : 10.630772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1772.210163 s ] [ CPU TIME: 121367.551923 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3437753
* Number of threads for diagonalization 72
* Memory(Gb) 5.601397808641195
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1529245978 0.000000 0.837E-03
2 -154.1564887181 0.000000 0.735E-04
3 -154.1565749297 0.000000 0.115E-04
4 -154.1565909892 0.000000 0.804E-06
5 -154.1565933020 0.000000 0.167E-06
6 -154.1565937460 0.000000 0.461E-07
7 -154.1565938967 0.000000 0.159E-07
8 -154.1565939443 0.000000 0.387E-08
9 -154.1565939537 0.000000 0.795E-09
10 -154.1565939556 0.000000 0.140E-09
11 -154.1565939559 0.000000 0.257E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.046970 GB ] [ VIRT MEM : 15.322250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2412.863041 s ] [ CPU TIME: 164872.333552 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.666218 GB ] [ VIRT MEM : 11.479465 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2413.217948 s ] [ CPU TIME: 164879.103067 s ] <<<<< ..
* Energy of state 1 -154.1565939559148
* S^2 of state 1 0.2508575705600743E-10
* Saved determinants 3437753
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.792915 GB ] [ VIRT MEM : 10.599018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2451.810026 s ] [ CPU TIME: 165396.060523 s ] <<<<< ..
* Number of generators 3366253
.. >>>>> [ RES MEM : 3.792915 GB ] [ VIRT MEM : 10.599018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2451.817790 s ] [ CPU TIME: 165396.618956 s ] <<<<< ..
* Number of selectors 3366253
* Number of comb teeth 100
* pt2_n_tasks_max 337
* PT2 Energy denominator -154.1565939559148
.. >>>>> [ RES MEM : 4.429523 GB ] [ VIRT MEM : 11.219742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2453.877672 s ] [ CPU TIME: 165508.003726 s ] <<<<< ..
* Number of generators 3366253
.. >>>>> [ RES MEM : 4.429523 GB ] [ VIRT MEM : 11.219742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2453.885272 s ] [ CPU TIME: 165508.551237 s ] <<<<< ..
* Number of selectors 3366253
* Number of comb teeth 100
* pt2_n_tasks_max 337
* Number of tasks 3569320
* Number of fragmented tasks 5415
* Number of threads for PT2 72
* Memory (Gb) 9.523152825646102
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2062166205 0.180E-02 0.2758806841 0.0093495287 334.9600
4 -154.2070151547 0.148E-02 0.2807159382 0.0094874189 375.5220
5 -154.2068506651 0.109E-02 0.2800830017 0.0094448479 429.7392
6 -154.2072362507 0.961E-03 0.2810654819 0.0095579223 437.6640
8 -154.2074624570 0.680E-03 0.2815114344 0.0096254188 463.5380
9 -154.2074612644 0.613E-03 0.2814986343 0.0096249111 528.3180
11 -154.2074754447 0.656E-03 0.2817017116 0.0096215370 547.9100
12 -154.2072598160 0.629E-03 0.2802794241 0.0095902964 568.9240
17 -154.2070424816 0.492E-03 0.2793420633 0.0095414529 603.8820
19 -154.2068477693 0.461E-03 0.2782402729 0.0095076957 608.9910
20 -154.2066857103 0.445E-03 0.2774353304 0.0094741846 617.3494
22 -154.2066280342 0.394E-03 0.2768190818 0.0094750539 645.1660
23 -154.2066873022 0.379E-03 0.2771397115 0.0094857553 677.5002
28 -154.2069023407 0.335E-03 0.2779269934 0.0095388419 704.6750
29 -154.2068900683 0.323E-03 0.2778423933 0.0095373208 730.0240
30 -154.2068131399 0.313E-03 0.2775220594 0.0095208373 743.3294
32 -154.2068087976 0.295E-03 0.2774816421 0.0095207387 750.7631
33 -154.2068667949 0.296E-03 0.2778871305 0.0095281696 803.9860
40 -154.2068428002 0.262E-03 0.2779642711 0.0095208472 821.3964
41 -154.2068163531 0.260E-03 0.2777884102 0.0095169916 831.4407
45 -154.2068423821 0.258E-03 0.2778722511 0.0095246114 850.9268
54 -154.2068595156 0.241E-03 0.2780886582 0.0095230728 859.8445
60 -154.2067707134 0.237E-03 0.2775470057 0.0095074306 876.6010
62 -154.2067489388 0.230E-03 0.2775380800 0.0094997616 879.1193
67 -154.2066998135 0.216E-03 0.2771382904 0.0094955401 886.2580
73 -154.2066553813 0.212E-03 0.2769762656 0.0094842192 899.7514
75 -154.2066885264 0.207E-03 0.2771481657 0.0094909175 904.1390
77 -154.2066552221 0.201E-03 0.2768769967 0.0094880243 926.0840
82 -154.2066426688 0.195E-03 0.2768783588 0.0094833314 939.0856
84 -154.2066312848 0.191E-03 0.2767968499 0.0094814757 950.2696
86 -154.2066912196 0.192E-03 0.2770875017 0.0094941546 953.7331
87 -154.2066839196 0.192E-03 0.2770897017 0.0094912228 958.8340
91 -154.2066035939 0.193E-03 0.2766800398 0.0094748811 988.0607
104 -154.2066062539 0.175E-03 0.2766483399 0.0094767122 1000.5560
105 -154.2065919096 0.174E-03 0.2765622804 0.0094741141 1006.9335
107 -154.2065730261 0.174E-03 0.2764249347 0.0094713941 1008.6721
109 -154.2066268722 0.176E-03 0.2766719012 0.0094830246 1018.2044
113 -154.2066276343 0.173E-03 0.2765977763 0.0094854651 1022.3979
114 -154.2066438378 0.172E-03 0.2767212106 0.0094875735 1026.0931
115 -154.2066654937 0.172E-03 0.2768662375 0.0094907343 1032.0970
118 -154.2066403583 0.168E-03 0.2766856095 0.0094872202 1036.7640
122 -154.2066200383 0.161E-03 0.2765832976 0.0094829758 1055.5458
125 -154.2066105920 0.161E-03 0.2765245539 0.0094811970 1066.6461
126 -154.2066014735 0.160E-03 0.2764831320 0.0094791556 1083.7477
132 -154.2066079908 0.154E-03 0.2765296161 0.0094797571 1089.9045
136 -154.2066537316 0.152E-03 0.2768159195 0.0094875018 1093.2430
138 -154.2066328499 0.151E-03 0.2767229950 0.0094829640 1099.6482
143 -154.2066169675 0.144E-03 0.2766998234 0.0094774023 1105.4750
146 -154.2066050853 0.142E-03 0.2766448025 0.0094752000 1111.6765
147 -154.2065945322 0.140E-03 0.2766310699 0.0094719718 1125.6290
153 -154.2065623271 0.137E-03 0.2764294835 0.0094665972 1133.9681
154 -154.2065765957 0.137E-03 0.2765054534 0.0094692602 1136.6014
156 -154.2065670611 0.138E-03 0.2764887511 0.0094659118 1149.2088
160 -154.2066046503 0.137E-03 0.2766841896 0.0094732880 1175.4951
170 -154.2066760276 0.136E-03 0.2770560846 0.0094872201 1190.5780
171 -154.2066810718 0.135E-03 0.2770806167 0.0094881688 1203.2720
172 -154.2066822996 0.134E-03 0.2770960822 0.0094882514 1212.9651
182 -154.2066564215 0.130E-03 0.2769713412 0.0094827965 1218.3641
190 -154.2066250737 0.125E-03 0.2768021635 0.0094770983 1220.2958
197 -154.2066258701 0.123E-03 0.2767946411 0.0094775779 1223.9940
198 -154.2066341546 0.120E-03 0.2768782313 0.0094780448 1234.8493
201 -154.2066307047 0.119E-03 0.2768603731 0.0094774555 1242.1600
207 -154.2066535674 0.116E-03 0.2770343767 0.0094807244 1253.5431
215 -154.2066661477 0.113E-03 0.2771134547 0.0094823824 1259.8780
216 -154.2066838357 0.114E-03 0.2772220099 0.0094852897 1262.0136
217 -154.2066917340 0.114E-03 0.2772642049 0.0094870361 1264.9383
224 -154.2067331937 0.112E-03 0.2774921162 0.0094947160 1276.8901
228 -154.2067784982 0.111E-03 0.2776982536 0.0095043199 1287.4760
229 -154.2067905898 0.111E-03 0.2777699801 0.0095063771 1293.2690
242 -154.2067525438 0.109E-03 0.2776107541 0.0094980483 1304.5250
247 -154.2067341831 0.109E-03 0.2775017583 0.0094948692 1308.9510
251 -154.2067259050 0.109E-03 0.2774536270 0.0094933771 1319.6467
255 -154.2067311976 0.109E-03 0.2774772426 0.0094945380 1331.4200
263 -154.2067086082 0.107E-03 0.2773895394 0.0094891675 1333.9291
264 -154.2067076850 0.107E-03 0.2773834318 0.0094890041 1344.9170
267 -154.2067142050 0.106E-03 0.2774015270 0.0094907768 1346.2526
272 -154.2067044139 0.106E-03 0.2773559015 0.0094884427 1352.3895
280 -154.2067156654 0.105E-03 0.2774142022 0.0094905716 1362.3072
288 -154.2067221876 0.107E-03 0.2774253470 0.0094924494 1386.1640
299 -154.2067370582 0.106E-03 0.2775142620 0.0094951235 1399.3160
312 -154.2067510299 0.104E-03 0.2775707751 0.0094982839 1404.2010
317 -154.2067415837 0.103E-03 0.2775235330 0.0094963785 1407.7740
320 -154.2067449432 0.102E-03 0.2775540743 0.0094966422 1411.5331
328 -154.2067558562 0.992E-04 0.2776104279 0.0094988123 1419.9895
329 -154.2067457281 0.994E-04 0.2775568903 0.0094968482 1432.1007
331 -154.2067449543 0.990E-04 0.2775496624 0.0094968057 1439.7333
359 -154.2067069215 0.928E-04 0.2773835002 0.0094885678 1448.1510
361 -154.2066943954 0.927E-04 0.2773123326 0.0094862462 1453.7632
374 -154.2066920133 0.904E-04 0.2772851716 0.0094863850 1460.5574
380 -154.2067020817 0.897E-04 0.2773385378 0.0094883615 1466.7634
387 -154.2066884739 0.909E-04 0.2772862350 0.0094852012 1469.0510
398 -154.2066906953 0.893E-04 0.2773051404 0.0094854344 1471.2422
403 -154.2066922825 0.883E-04 0.2773160424 0.0094856044 1480.5075
========== ================= =========== =============== =============== =================
n_d = 3437753
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.725304 GB ] [ VIRT MEM : 12.488934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3946.811618 s ] [ CPU TIME: 269428.147083 s ] <<<<< ..
* Number of generators 3366253
.. >>>>> [ RES MEM : 5.725304 GB ] [ VIRT MEM : 12.488934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3946.819219 s ] [ CPU TIME: 269428.154610 s ] <<<<< ..
* Number of selectors 3366253
* 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 0.9115989446474393
Summary at N_det = 3437753
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15659396
# PT2 -0.05008798 0.00008832
# rPT2 -0.04961742 0.00008749
#
# E+PT2 -154.20668194 0.00008832
# E+rPT2 -154.20621138 0.00008749
# ============ =============================
N_det = 3437753
N_states = 1
N_sop = 149505
* State 1
< S^2 > = 2.508575705600743E-011
E = -154.156593955915
Variance = 0.277257021345520
PT norm = 9.738448452954335E-002
PT2 = -5.008798297663742E-002
rPT2 = -4.961742433261171E-002
E+PT2 = -154.206681938891 +/- 8.831831105801973E-005
E+rPT2 = -154.206211380247 +/- 8.748859218685882E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.406315464092
Vee = 148.562587351815
Vecp = 0.000000000000000E+000
T = 154.163664349410
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0528 -154.21327819
-0.0576 -154.21091050
-0.0628 -154.21158404
-0.0681 -154.21208832
-0.0744 -154.21338889
-0.0828 -154.21445071
-0.0956 -154.21557361
=========== ===================
* Number of unique beta determinants 605012
* Number of unique alpha determinants 605012
.. >>>>> [ RES MEM : 6.022102 GB ] [ VIRT MEM : 13.294186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4151.635218 s ] [ CPU TIME: 283594.982728 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 6875509
* Number of threads for diagonalization 72
* Memory(Gb) 10.90574697032571
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1565939561 0.000000 0.763E-03
2 -154.1600468795 0.000000 0.618E-04
3 -154.1601186688 0.000000 0.996E-05
4 -154.1601305739 0.000000 0.498E-06
5 -154.1601319311 0.000000 0.118E-06
6 -154.1601321869 0.000000 0.253E-07
7 -154.1601322636 0.000000 0.759E-08
8 -154.1601322862 0.000000 0.190E-08
9 -154.1601322905 0.000000 0.322E-09
10 -154.1601322913 0.000000 0.663E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.629295 GB ] [ VIRT MEM : 21.132580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6166.646382 s ] [ CPU TIME: 422375.123689 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.970047 GB ] [ VIRT MEM : 13.242916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6167.384498 s ] [ CPU TIME: 422382.312824 s ] <<<<< ..
* Energy of state 1 -154.1601322913412
* S^2 of state 1 0.1947342017763386E-10
* Saved determinants 6875509
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.996738 GB ] [ VIRT MEM : 13.268799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6244.888521 s ] [ CPU TIME: 423367.444892 s ] <<<<< ..
* Number of generators 6727628
.. >>>>> [ RES MEM : 5.996738 GB ] [ VIRT MEM : 13.268799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6244.903446 s ] [ CPU TIME: 423368.517459 s ] <<<<< ..
* Number of selectors 6727628
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1601322913412
.. >>>>> [ RES MEM : 7.136440 GB ] [ VIRT MEM : 14.411392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6249.355789 s ] [ CPU TIME: 423584.383686 s ] <<<<< ..
* Number of generators 6727628
.. >>>>> [ RES MEM : 7.136440 GB ] [ VIRT MEM : 14.411392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6249.369955 s ] [ CPU TIME: 423584.397763 s ] <<<<< ..
* Number of selectors 6727628
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6954090
* Number of fragmented tasks 5484
* Number of threads for PT2 72
* Memory (Gb) 9.872049732357263
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2062297207 0.268E-02 0.2573061135 0.0086666717 517.0047
4 -154.2070078375 0.198E-02 0.2618408890 0.0087932472 610.2916
5 -154.2065838666 0.153E-02 0.2588118027 0.0087372932 649.7802
6 -154.2063065374 0.122E-02 0.2572986895 0.0086880675 785.3587
7 -154.2066474147 0.108E-02 0.2596034322 0.0087382332 804.0495
8 -154.2073306495 0.117E-02 0.2632777222 0.0088677022 884.4510
9 -154.2076681149 0.113E-02 0.2651238176 0.0089294980 908.1098
10 -154.2072074201 0.109E-02 0.2624214110 0.0088491978 919.2679
12 -154.2074512388 0.847E-03 0.2637544968 0.0088965212 967.9389
14 -154.2075345945 0.735E-03 0.2648063496 0.0088936106 1018.8962
15 -154.2074436014 0.689E-03 0.2642829978 0.0088781057 1042.3018
17 -154.2075605033 0.606E-03 0.2649180056 0.0089001226 1052.5897
18 -154.2075204032 0.561E-03 0.2647153670 0.0088924955 1093.9561
19 -154.2076445868 0.545E-03 0.2653313631 0.0089183394 1122.1597
20 -154.2075373252 0.528E-03 0.2647714519 0.0088976829 1175.9765
21 -154.2075364089 0.492E-03 0.2647832243 0.0088980855 1187.8926
23 -154.2075709572 0.448E-03 0.2647338537 0.0089127702 1193.1249
24 -154.2074220566 0.452E-03 0.2638469418 0.0088856423 1221.7058
27 -154.2073910474 0.410E-03 0.2636556862 0.0088823689 1279.6614
28 -154.2073692277 0.396E-03 0.2635942963 0.0088767646 1330.5511
29 -154.2072918521 0.380E-03 0.2631356063 0.0088631238 1343.0147
30 -154.2073060626 0.368E-03 0.2632684465 0.0088635191 1356.7689
31 -154.2073819155 0.365E-03 0.2636822366 0.0088779069 1385.0877
32 -154.2073004036 0.363E-03 0.2632406966 0.0088632046 1429.3003
34 -154.2072590839 0.335E-03 0.2629340118 0.0088569403 1441.6104
36 -154.2072607123 0.324E-03 0.2629338467 0.0088558746 1459.0874
39 -154.2073874302 0.307E-03 0.2637387013 0.0088766093 1492.3319
41 -154.2072822307 0.299E-03 0.2630024194 0.0088629050 1515.9473
42 -154.2073045861 0.291E-03 0.2631357566 0.0088660488 1534.6138
43 -154.2072703471 0.286E-03 0.2629577319 0.0088587110 1577.2709
46 -154.2072859080 0.279E-03 0.2630507350 0.0088619159 1579.2998
51 -154.2073248808 0.273E-03 0.2634657360 0.0088611561 1606.7508
52 -154.2073241421 0.268E-03 0.2634825596 0.0088605454 1610.8521
55 -154.2073286983 0.253E-03 0.2635005791 0.0088617023 1633.2786
56 -154.2073156768 0.250E-03 0.2633709670 0.0088610266 1651.5473
62 -154.2072058182 0.240E-03 0.2627091529 0.0088419232 1666.3268
65 -154.2071868097 0.230E-03 0.2626839459 0.0088358629 1686.3400
68 -154.2071468368 0.223E-03 0.2624953623 0.0088268496 1705.7594
71 -154.2071064985 0.215E-03 0.2623103961 0.0088186806 1718.1401
73 -154.2071834166 0.210E-03 0.2627448991 0.0088333090 1720.5816
74 -154.2071597230 0.208E-03 0.2626935416 0.0088267108 1745.2466
77 -154.2071219706 0.204E-03 0.2624812876 0.0088191341 1758.4103
80 -154.2071052194 0.196E-03 0.2623293657 0.0088178218 1766.0704
81 -154.2071078891 0.194E-03 0.2623510006 0.0088180517 1785.5907
82 -154.2070843233 0.195E-03 0.2621813681 0.0088152626 1807.1175
86 -154.2070924324 0.190E-03 0.2623124218 0.0088136697 1840.3607
89 -154.2070665936 0.187E-03 0.2622124581 0.0088074105 1853.5158
93 -154.2071435266 0.192E-03 0.2625755398 0.0088236230 1878.1434
96 -154.2072225749 0.196E-03 0.2629673190 0.0088397079 1879.4652
97 -154.2071825568 0.198E-03 0.2627479780 0.0088322160 1902.0737
103 -154.2071251384 0.193E-03 0.2624621143 0.0088207004 1913.4995
104 -154.2071603306 0.195E-03 0.2626849595 0.0088264883 1932.8508
111 -154.2072223938 0.190E-03 0.2629584376 0.0088405176 1942.6908
113 -154.2072156405 0.188E-03 0.2629480654 0.0088385509 1974.4232
120 -154.2071789268 0.186E-03 0.2627859797 0.0088303913 1978.2925
122 -154.2071668797 0.185E-03 0.2626873933 0.0088289004 2001.3213
123 -154.2071848732 0.184E-03 0.2628462337 0.0088304699 2019.8778
125 -154.2071587141 0.182E-03 0.2626978012 0.0088253838 2028.1078
127 -154.2071672137 0.179E-03 0.2627192005 0.0088279684 2032.1566
128 -154.2071727242 0.178E-03 0.2627388878 0.0088291644 2044.7946
131 -154.2072208797 0.175E-03 0.2629560011 0.0088399125 2064.8999
135 -154.2072047971 0.172E-03 0.2628494677 0.0088373702 2078.3717
137 -154.2071164951 0.173E-03 0.2624201015 0.0088188545 2085.4041
138 -154.2071197163 0.172E-03 0.2624420992 0.0088194593 2096.5397
141 -154.2071465797 0.169E-03 0.2626541531 0.0088226828 2097.8371
142 -154.2071496537 0.168E-03 0.2627005358 0.0088224454 2105.7318
146 -154.2071518988 0.168E-03 0.2627704823 0.0088214060 2122.2033
147 -154.2071622082 0.167E-03 0.2628401517 0.0088229459 2134.4277
148 -154.2071665226 0.166E-03 0.2628658118 0.0088236797 2138.5389
149 -154.2071533631 0.166E-03 0.2628012673 0.0088210236 2141.2769
152 -154.2071339770 0.163E-03 0.2626917670 0.0088173954 2159.8164
153 -154.2071190489 0.162E-03 0.2625963450 0.0088149484 2176.4290
157 -154.2071336768 0.157E-03 0.2627594435 0.0088147964 2194.4737
162 -154.2071190287 0.152E-03 0.2627454362 0.0088095067 2195.7117
163 -154.2070987354 0.152E-03 0.2626396966 0.0088056412 2218.5310
165 -154.2070974863 0.151E-03 0.2626433944 0.0088051176 2224.4296
167 -154.2070773050 0.150E-03 0.2625467182 0.0088008905 2229.7893
169 -154.2070824204 0.148E-03 0.2625623290 0.0088022635 2239.9552
171 -154.2071028609 0.147E-03 0.2626808214 0.0088058530 2289.4349
181 -154.2071118712 0.143E-03 0.2626762977 0.0088087047 2306.1844
188 -154.2070860830 0.139E-03 0.2624945097 0.0088050426 2329.6817
189 -154.2071141806 0.140E-03 0.2626921592 0.0088090450 2340.3234
193 -154.2070879871 0.138E-03 0.2625216980 0.0088049272 2344.1127
195 -154.2070769851 0.137E-03 0.2624638668 0.0088029273 2351.4464
201 -154.2070668049 0.137E-03 0.2624027258 0.0088012219 2359.3038
205 -154.2070577515 0.136E-03 0.2623607652 0.0087990222 2367.5715
207 -154.2070646628 0.135E-03 0.2623906910 0.0088006570 2383.6940
214 -154.2070395657 0.132E-03 0.2622342228 0.0087962254 2391.9594
215 -154.2070425654 0.132E-03 0.2622809995 0.0087958505 2394.0447
216 -154.2070563738 0.133E-03 0.2623598381 0.0087983457 2427.1538
224 -154.2070460804 0.129E-03 0.2622968345 0.0087966186 2445.1189
228 -154.2070428065 0.128E-03 0.2622679714 0.0087963550 2452.2303
229 -154.2070409957 0.127E-03 0.2622547359 0.0087961573 2454.3522
234 -154.2070357455 0.124E-03 0.2622513245 0.0087944270 2495.1001
247 -154.2070140590 0.123E-03 0.2621474314 0.0087896721 2513.1416
253 -154.2070316755 0.120E-03 0.2622459150 0.0087929119 2523.4410
260 -154.2070018125 0.118E-03 0.2620327802 0.0087883370 2536.3715
264 -154.2070188929 0.118E-03 0.2621274076 0.0087915247 2546.9321
267 -154.2070142914 0.117E-03 0.2621078280 0.0087904703 2567.1299
270 -154.2070086087 0.116E-03 0.2621009583 0.0087887868 2569.7385
271 -154.2070246453 0.116E-03 0.2622040151 0.0087913754 2573.6836
275 -154.2070235475 0.114E-03 0.2621961672 0.0087913594 2583.5077
287 -154.2070237092 0.111E-03 0.2621838685 0.0087917446 2593.0675
293 -154.2070209093 0.110E-03 0.2621510514 0.0087915065 2613.1479
294 -154.2070266608 0.110E-03 0.2621681921 0.0087930046 2617.5291
297 -154.2070162035 0.110E-03 0.2621067430 0.0087911391 2621.8282
299 -154.2070131680 0.109E-03 0.2620797977 0.0087908596 2648.6430
312 -154.2070081993 0.107E-03 0.2620892784 0.0087887999 2655.3499
316 -154.2070145644 0.107E-03 0.2621199309 0.0087900822 2658.9808
317 -154.2070062129 0.107E-03 0.2620768307 0.0087884799 2661.4599
320 -154.2070051549 0.106E-03 0.2620749032 0.0087881848 2676.3907
322 -154.2070048138 0.106E-03 0.2620638745 0.0087883525 2686.5376
329 -154.2070207239 0.105E-03 0.2621389712 0.0087918755 2699.9538
331 -154.2070264719 0.104E-03 0.2621748547 0.0087928309 2708.6295
342 -154.2070265586 0.102E-03 0.2621496295 0.0087935706 2735.1461
356 -154.2070225668 0.990E-04 0.2621273063 0.0087926883 2737.6727
357 -154.2070240639 0.987E-04 0.2621469479 0.0087926471 2746.9588
361 -154.2070277643 0.986E-04 0.2621563035 0.0087936322 2748.9768
369 -154.2070664378 0.972E-04 0.2623695104 0.0088008872 2766.8261
371 -154.2070613161 0.970E-04 0.2623288212 0.0088003456 2780.6001
384 -154.2070595651 0.951E-04 0.2623123031 0.0088001834 2782.3291
388 -154.2070711258 0.944E-04 0.2623736008 0.0088023533 2789.8163
393 -154.2070714443 0.922E-04 0.2623927096 0.0088018842 2793.6059
394 -154.2070709231 0.919E-04 0.2623912666 0.0088017482 2813.5993
406 -154.2070805248 0.904E-04 0.2624451435 0.0088035930 2817.1165
421 -154.2071091199 0.876E-04 0.2625992051 0.0088090438 2825.4239
426 -154.2071136063 0.872E-04 0.2626229425 0.0088098907 2827.4393
430 -154.2071252728 0.868E-04 0.2626805908 0.0088121955 2844.8926
440 -154.2071445961 0.857E-04 0.2627850932 0.0088158010 2875.3791
========== ================= =========== =============== =============== =================
n_d = 6875509
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.421822 GB ] [ VIRT MEM : 13.608818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9149.382817 s ] [ CPU TIME: 621963.392556 s ] <<<<< ..
* Number of generators 6727628
.. >>>>> [ RES MEM : 7.421822 GB ] [ VIRT MEM : 13.608818 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9149.396995 s ] [ CPU TIME: 621963.406647 s ] <<<<< ..
* Number of selectors 6727628
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9170577317039477
Summary at N_det = 6875509
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16013229
# PT2 -0.04700719 0.00008486
# rPT2 -0.04659645 0.00008412
#
# E+PT2 -154.20713948 0.00008486
# E+rPT2 -154.20672874 0.00008412
# ============ =============================
N_det = 6875509
N_states = 1
N_sop = 245748
* State 1
< S^2 > = 1.947342017763386E-011
E = -154.160132291341
Variance = 0.262759022625977
PT norm = 9.388767193186905E-002
PT2 = -4.700718972815667E-002
rPT2 = -4.659644694373374E-002
E+PT2 = -154.207139481069 +/- 8.486445026867908E-005
E+rPT2 = -154.206728738285 +/- 8.412291560550392E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.406549353651
Vee = 148.552453368132
Vecp = 0.000000000000000E+000
T = 154.170493887226
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0496 -154.21470862
-0.0528 -154.21399412
-0.0576 -154.21209329
-0.0628 -154.21212906
-0.0681 -154.21234820
-0.0744 -154.21330598
-0.0828 -154.21419398
=========== ===================
* Number of unique beta determinants 959922
* Number of unique alpha determinants 959922
.. >>>>> [ RES MEM : 8.701832 GB ] [ VIRT MEM : 16.530884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9959.523402 s ] [ CPU TIME: 678270.336886 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 13751020
* Number of threads for diagonalization 72
* Memory(Gb) 21.07253189012408
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1601322931 0.000000 0.105E-02
2 -154.1650079200 0.000000 0.113E-03
3 -154.1651254917 0.000000 0.151E-04
4 -154.1651453352 0.000000 0.934E-06
5 -154.1651477804 0.000000 0.194E-06
6 -154.1651482437 0.000000 0.324E-07
7 -154.1651483387 0.000000 0.850E-08
8 -154.1651483594 0.000000 0.206E-08
9 -154.1651483638 0.000000 0.348E-09
10 -154.1651483646 0.000000 0.747E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.257038 GB ] [ VIRT MEM : 33.540222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18012.220744 s ] [ CPU TIME: 1236748.022027 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.938164 GB ] [ VIRT MEM : 17.761398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18013.512940 s ] [ CPU TIME: 1236755.611429 s ] <<<<< ..
* Energy of state 1 -154.1651483646353
* S^2 of state 1 0.2579888060822131E-09
* Saved determinants 13751020
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.488403 GB ] [ VIRT MEM : 14.850182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18166.673310 s ] [ CPU TIME: 1238623.749867 s ] <<<<< ..
* Number of generators 13471513
.. >>>>> [ RES MEM : 8.488403 GB ] [ VIRT MEM : 14.850182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18166.702555 s ] [ CPU TIME: 1238625.850933 s ] <<<<< ..
* Number of selectors 13471513
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1651483646353
.. >>>>> [ RES MEM : 10.895393 GB ] [ VIRT MEM : 17.264748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18176.205526 s ] [ CPU TIME: 1239058.768271 s ] <<<<< ..
* Number of generators 13471513
.. >>>>> [ RES MEM : 10.895393 GB ] [ VIRT MEM : 17.264748 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18176.233724 s ] [ CPU TIME: 1239058.796347 s ] <<<<< ..
* Number of selectors 13471513
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 13698870
* Number of fragmented tasks 5554
* Number of threads for PT2 72
* Memory (Gb) 10.56695891734213
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2064357724 0.736E-03 0.2338400191 0.0076441132 863.3785
4 -154.2067139842 0.546E-03 0.2361982157 0.0076764781 1023.4241
5 -154.2065958763 0.519E-03 0.2353073199 0.0076644649 1136.1933
6 -154.2075534883 0.111E-02 0.2403999433 0.0078455171 1314.2280
7 -154.2075312376 0.907E-03 0.2406353042 0.0078303599 1414.4191
8 -154.2074139208 0.790E-03 0.2395528391 0.0078190509 1521.2594
9 -154.2072144065 0.725E-03 0.2379337764 0.0078004737 1635.0474
10 -154.2074688374 0.699E-03 0.2395003754 0.0078466412 1674.4831
11 -154.2078319488 0.804E-03 0.2413170903 0.0079173983 1680.4172
12 -154.2079622608 0.730E-03 0.2424454362 0.0079289176 1752.0989
14 -154.2076304491 0.692E-03 0.2405960110 0.0078676198 1850.5840
15 -154.2076904972 0.646E-03 0.2411249724 0.0078727242 1887.4860
18 -154.2077859280 0.552E-03 0.2412966264 0.0079015019 1933.8642
19 -154.2076847749 0.532E-03 0.2407275886 0.0078832943 2028.1221
20 -154.2076164584 0.489E-03 0.2403713685 0.0078711029 2109.1662
22 -154.2077126855 0.455E-03 0.2410730990 0.0078830773 2171.2723
24 -154.2077414081 0.426E-03 0.2411151060 0.0078912761 2234.1220
26 -154.2076622917 0.440E-03 0.2406897764 0.0078749431 2238.5583
27 -154.2076523679 0.423E-03 0.2406599359 0.0078728743 2344.2410
28 -154.2075236488 0.436E-03 0.2399146084 0.0078498112 2415.4774
29 -154.2075420564 0.423E-03 0.2399814264 0.0078540651 2468.2001
30 -154.2075955968 0.418E-03 0.2402382464 0.0078659937 2502.0622
31 -154.2075920081 0.404E-03 0.2403215023 0.0078631481 2527.0087
33 -154.2074834528 0.394E-03 0.2397152682 0.0078432212 2605.4341
34 -154.2074715446 0.382E-03 0.2396510979 0.0078413042 2670.6193
38 -154.2074759535 0.364E-03 0.2396484611 0.0078424380 2713.4230
40 -154.2073533141 0.357E-03 0.2389274139 0.0078201538 2726.6326
41 -154.2073980237 0.351E-03 0.2392039467 0.0078277912 2808.2232
42 -154.2074279106 0.342E-03 0.2393803813 0.0078322547 2830.8517
43 -154.2074368210 0.334E-03 0.2394416426 0.0078326926 2843.9695
44 -154.2074025141 0.329E-03 0.2392733465 0.0078254381 2887.7602
49 -154.2075721371 0.302E-03 0.2402283841 0.0078569041 2896.2845
50 -154.2075577792 0.297E-03 0.2402245850 0.0078523622 2900.2270
51 -154.2076535414 0.305E-03 0.2407855507 0.0078689320 2967.4887
53 -154.2077355080 0.300E-03 0.2413180829 0.0078814951 2978.1801
55 -154.2077057388 0.300E-03 0.2412259292 0.0078736982 2998.2098
56 -154.2076351218 0.307E-03 0.2408753543 0.0078596225 3009.6840
58 -154.2076106711 0.298E-03 0.2406384461 0.0078580824 3039.2968
61 -154.2075884571 0.289E-03 0.2405763863 0.0078518968 3062.2384
62 -154.2075890996 0.284E-03 0.2406079215 0.0078512439 3074.7639
63 -154.2076340971 0.283E-03 0.2409190107 0.0078579072 3080.9141
65 -154.2075999468 0.277E-03 0.2407433031 0.0078508788 3102.7843
67 -154.2075930676 0.271E-03 0.2406749913 0.0078497526 3107.4272
68 -154.2076013962 0.272E-03 0.2407673046 0.0078498328 3122.0132
69 -154.2075849497 0.268E-03 0.2406825670 0.0078468279 3140.9740
70 -154.2075604287 0.266E-03 0.2405814547 0.0078410023 3179.4341
74 -154.2075808365 0.259E-03 0.2406809934 0.0078461559 3195.2131
75 -154.2075389185 0.259E-03 0.2404298078 0.0078388817 3196.3557
76 -154.2075766630 0.258E-03 0.2406562308 0.0078452861 3201.9998
77 -154.2076532048 0.251E-03 0.2410711338 0.0078601744 3238.7927
78 -154.2076880124 0.250E-03 0.2411884789 0.0078686692 3261.8404
80 -154.2076801646 0.244E-03 0.2411032761 0.0078683277 3280.5823
82 -154.2077033618 0.238E-03 0.2412930858 0.0078707094 3302.5136
84 -154.2077185759 0.233E-03 0.2413936151 0.0078735203 3317.4680
85 -154.2077170055 0.230E-03 0.2413840043 0.0078731193 3337.9712
86 -154.2076600455 0.234E-03 0.2410626346 0.0078627087 3365.6745
89 -154.2076503570 0.227E-03 0.2410210450 0.0078604927 3384.7644
92 -154.2076617564 0.223E-03 0.2410268690 0.0078640934 3397.7688
93 -154.2076958198 0.220E-03 0.2411834181 0.0078714377 3415.0155
95 -154.2077186081 0.216E-03 0.2412945980 0.0078759839 3425.0525
96 -154.2077270988 0.214E-03 0.2413431316 0.0078774342 3464.3254
98 -154.2076985972 0.212E-03 0.2412223005 0.0078711350 3473.1671
100 -154.2076498487 0.211E-03 0.2409599253 0.0078620714 3488.6521
104 -154.2076646139 0.204E-03 0.2410798358 0.0078638523 3497.5058
105 -154.2076485765 0.203E-03 0.2409721334 0.0078615652 3514.2669
106 -154.2076648338 0.201E-03 0.2410768993 0.0078639361 3520.9005
107 -154.2077308318 0.210E-03 0.2413950394 0.0078776378 3525.5301
109 -154.2077386247 0.206E-03 0.2414277955 0.0078794704 3534.0582
110 -154.2077145026 0.205E-03 0.2413047371 0.0078747175 3549.6011
111 -154.2077179521 0.204E-03 0.2413349673 0.0078750841 3571.2207
113 -154.2077130530 0.204E-03 0.2413057349 0.0078743481 3573.5539
114 -154.2076729903 0.202E-03 0.2410400500 0.0078680270 3599.2744
118 -154.2076958721 0.197E-03 0.2411577242 0.0078723846 3609.7915
120 -154.2076533349 0.196E-03 0.2409070838 0.0078649687 3682.3252
123 -154.2076293894 0.191E-03 0.2407497946 0.0078614508 3688.5541
124 -154.2076115497 0.191E-03 0.2406494111 0.0078583231 3709.4811
126 -154.2076267525 0.188E-03 0.2407232011 0.0078614330 3748.2193
131 -154.2075282818 0.186E-03 0.2401226329 0.0078446383 3785.6131
136 -154.2076187401 0.186E-03 0.2405706239 0.0078634560 3808.4521
137 -154.2076011622 0.185E-03 0.2404642515 0.0078604116 3856.3111
141 -154.2076515386 0.185E-03 0.2407613513 0.0078692339 3884.3630
146 -154.2076834352 0.184E-03 0.2410224728 0.0078728120 3902.0932
147 -154.2077049141 0.184E-03 0.2411530007 0.0078762720 3917.4848
149 -154.2077215065 0.182E-03 0.2412559255 0.0078790390 3944.7424
153 -154.2077041681 0.177E-03 0.2411120312 0.0078771857 3965.7073
155 -154.2076641459 0.177E-03 0.2409041571 0.0078693829 3997.8713
158 -154.2076946252 0.175E-03 0.2410794434 0.0078747305 4013.7720
159 -154.2076744522 0.174E-03 0.2409891795 0.0078701355 4034.0318
162 -154.2077011663 0.172E-03 0.2411134244 0.0078759261 4046.8417
163 -154.2077212880 0.172E-03 0.2412264977 0.0078795801 4078.3328
165 -154.2077296783 0.170E-03 0.2412960373 0.0078805765 4083.6577
169 -154.2077222526 0.164E-03 0.2412471226 0.0078797443 4101.2805
170 -154.2077351203 0.164E-03 0.2413324843 0.0078819211 4111.6740
172 -154.2077270445 0.165E-03 0.2413210301 0.0078793313 4164.9824
174 -154.2077044269 0.164E-03 0.2412035470 0.0078749057 4177.0989
176 -154.2076881452 0.163E-03 0.2411085266 0.0078720656 4204.0289
181 -154.2076421486 0.161E-03 0.2407783059 0.0078659284 4228.6820
189 -154.2076537193 0.159E-03 0.2408673414 0.0078673086 4279.7341
193 -154.2076348208 0.157E-03 0.2407318936 0.0078649731 4287.5575
194 -154.2076404531 0.156E-03 0.2407547820 0.0078663476 4317.1581
201 -154.2076556188 0.151E-03 0.2407823336 0.0078708127 4319.7828
203 -154.2076382081 0.151E-03 0.2407093797 0.0078669780 4337.6603
205 -154.2076376853 0.151E-03 0.2406969868 0.0078672028 4341.3551
207 -154.2076561801 0.150E-03 0.2408278487 0.0078697811 4355.7648
208 -154.2076443721 0.150E-03 0.2407683128 0.0078674383 4378.5730
210 -154.2076549578 0.149E-03 0.2408115260 0.0078698186 4396.8085
216 -154.2077055455 0.147E-03 0.2411323674 0.0078780031 4449.4272
221 -154.2076848714 0.140E-03 0.2409858519 0.0078747778 4468.4387
228 -154.2076293658 0.139E-03 0.2406749843 0.0078645339 4481.1192
229 -154.2076169575 0.139E-03 0.2406111644 0.0078621495 4498.0786
230 -154.2076074255 0.139E-03 0.2405565949 0.0078604334 4500.3978
232 -154.2076232015 0.137E-03 0.2406427962 0.0078633818 4503.4831
234 -154.2076161591 0.136E-03 0.2405948227 0.0078623102 4524.5471
236 -154.2076317205 0.136E-03 0.2406768086 0.0078653338 4530.2284
241 -154.2076612978 0.134E-03 0.2408592350 0.0078702206 4538.7836
244 -154.2076853417 0.132E-03 0.2409826841 0.0078749734 4556.3958
250 -154.2076980770 0.131E-03 0.2410622968 0.0078772029 4580.6637
253 -154.2077010762 0.130E-03 0.2410760187 0.0078778537 4587.6673
254 -154.2076967086 0.129E-03 0.2410539532 0.0078770310 4605.1467
257 -154.2076913651 0.128E-03 0.2410167702 0.0078763739 4609.1251
258 -154.2076783247 0.128E-03 0.2409320959 0.0078742361 4615.4344
259 -154.2076829444 0.128E-03 0.2409661018 0.0078748084 4626.7570
260 -154.2076809568 0.127E-03 0.2409467422 0.0078747217 4633.0212
263 -154.2076828923 0.126E-03 0.2409542034 0.0078751093 4635.3533
264 -154.2076681287 0.127E-03 0.2408754704 0.0078723301 4673.2481
266 -154.2076682400 0.127E-03 0.2408787399 0.0078722998 4695.2756
270 -154.2076788550 0.125E-03 0.2409504280 0.0078738714 4709.3500
271 -154.2076798598 0.125E-03 0.2409602908 0.0078739434 4727.2394
277 -154.2076807805 0.124E-03 0.2409535178 0.0078744402 4728.3684
284 -154.2077050305 0.123E-03 0.2411099283 0.0078782537 4741.7235
288 -154.2077076755 0.122E-03 0.2411173366 0.0078789932 4751.1253
292 -154.2076946914 0.121E-03 0.2410547148 0.0078764000 4775.6012
294 -154.2076848684 0.118E-03 0.2409709318 0.0078752668 4783.0900
297 -154.2076767323 0.118E-03 0.2409033425 0.0078744083 4794.8876
298 -154.2076790304 0.117E-03 0.2409140355 0.0078748584 4807.6136
305 -154.2076983721 0.116E-03 0.2410543215 0.0078773238 4848.2631
311 -154.2076964681 0.115E-03 0.2410310178 0.0078772862 4863.7914
312 -154.2076968165 0.114E-03 0.2410351885 0.0078772571 4866.2706
320 -154.2076937066 0.112E-03 0.2410195055 0.0078764582 4867.4239
322 -154.2077015146 0.111E-03 0.2410715377 0.0078776852 4886.3141
324 -154.2077024420 0.111E-03 0.2410752716 0.0078778691 4918.5367
328 -154.2077045634 0.110E-03 0.2410928416 0.0078780446 4926.8059
329 -154.2077091383 0.110E-03 0.2411187732 0.0078789153 4953.4621
346 -154.2076863229 0.105E-03 0.2409593214 0.0078756918 4960.4014
347 -154.2076822440 0.105E-03 0.2409385571 0.0078748843 4968.3462
352 -154.2076995476 0.104E-03 0.2410185600 0.0078785338 4990.1208
359 -154.2077196558 0.103E-03 0.2411171222 0.0078826592 5004.9062
363 -154.2077182233 0.102E-03 0.2411193090 0.0078820556 5007.5608
364 -154.2077219712 0.102E-03 0.2411330148 0.0078829648 5025.4870
372 -154.2077309561 0.101E-03 0.2412072169 0.0078839647 5031.7544
374 -154.2077355623 0.101E-03 0.2412412270 0.0078845494 5035.7181
375 -154.2077301184 0.101E-03 0.2412084201 0.0078836440 5040.1411
378 -154.2077500298 0.101E-03 0.2413302539 0.0078871760 5055.3851
379 -154.2077498387 0.101E-03 0.2413279063 0.0078871875 5079.7719
384 -154.2077505047 0.100E-03 0.2413540856 0.0078867288 5086.5338
390 -154.2077434663 0.993E-04 0.2412977946 0.0078859256 5092.9086
394 -154.2077459446 0.990E-04 0.2413095917 0.0078864429 5108.9091
395 -154.2077478586 0.987E-04 0.2413220800 0.0078867161 5137.4458
403 -154.2077400851 0.979E-04 0.2412690158 0.0078855398 5142.7172
405 -154.2077402161 0.976E-04 0.2412548136 0.0078860206 5162.9155
421 -154.2077433127 0.948E-04 0.2412552262 0.0078871201 5198.2431
439 -154.2077008324 0.921E-04 0.2410515269 0.0078784244 5212.3195
440 -154.2076975337 0.920E-04 0.2410321701 0.0078778451 5243.3631
446 -154.2077091795 0.919E-04 0.2410835834 0.0078803265 5256.3581
454 -154.2077002488 0.910E-04 0.2410374396 0.0078785649 5261.6459
455 -154.2076968608 0.908E-04 0.2410170573 0.0078779641 5280.2990
459 -154.2076856662 0.903E-04 0.2409589332 0.0078757874 5289.2660
479 -154.2077012396 0.882E-04 0.2410684181 0.0078779100 5311.5610
481 -154.2077100591 0.883E-04 0.2411226134 0.0078793979 5352.5651
489 -154.2077105007 0.871E-04 0.2411236975 0.0078796387 5356.1871
495 -154.2077086306 0.867E-04 0.2411113297 0.0078793330 5361.3130
511 -154.2077024655 0.849E-04 0.2410549048 0.0078788980 5369.0323
512 -154.2077024654 0.848E-04 0.2410539727 0.0078789042 5408.8233
539 -154.2077188675 0.815E-04 0.2411531919 0.0078816518 5420.7016
545 -154.2077139026 0.809E-04 0.2411201820 0.0078808934 5441.3700
552 -154.2077167303 0.801E-04 0.2411512602 0.0078809854 5448.7255
========== ================= =========== =============== =============== =================
n_d = 13751020
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.363846 GB ] [ VIRT MEM : 19.579666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23675.036830 s ] [ CPU TIME: 1622211.689723 s ] <<<<< ..
* Number of generators 13471513
.. >>>>> [ RES MEM : 13.363846 GB ] [ VIRT MEM : 19.579666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23675.066543 s ] [ CPU TIME: 1622211.719307 s ] <<<<< ..
* Number of selectors 13471513
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9249105480559912
Summary at N_det = 13751020
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16514836
# PT2 -0.04256668 0.00007965
# rPT2 -0.04223385 0.00007903
#
# E+PT2 -154.20771505 0.00007965
# E+rPT2 -154.20738222 0.00007903
# ============ =============================
N_det = 13751020
N_states = 1
N_sop = 456264
* State 1
< S^2 > = 2.579888060822131E-010
E = -154.165148364635
Variance = 0.241144534279629
PT norm = 8.877279312301863E-002
PT2 = -4.256668179808932E-002
rPT2 = -4.223385332199018E-002
E+PT2 = -154.207715046433 +/- 7.965039383475204E-005
E+rPT2 = -154.207382217957 +/- 7.902760817045094E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.410108866097
Vee = 148.540233871420
Vecp = 0.000000000000000E+000
T = 154.181256823089
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0466 -154.21370849
-0.0496 -154.21406346
-0.0528 -154.21393503
-0.0576 -154.21280929
-0.0628 -154.21260291
-0.0681 -154.21263644
-0.0744 -154.21330876
=========== ===================
* Number of unique beta determinants 1494674
* Number of unique alpha determinants 1494674
.. >>>>> [ RES MEM : 15.425209 GB ] [ VIRT MEM : 24.106983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27007.954088 s ] [ CPU TIME: 1853833.382734 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 27502073
* Number of threads for diagonalization 72
* Memory(Gb) 40.88896479830146
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1651483656 0.000000 0.136E-02
2 -154.1715596755 0.000000 0.186E-03
3 -154.1717497764 0.000000 0.230E-04
4 -154.1717824931 0.000000 0.171E-05
5 -154.1717869162 0.000000 0.368E-06
6 -154.1717878164 0.000000 0.564E-07
7 -154.1717879850 0.000000 0.128E-07
8 -154.1717880155 0.000000 0.305E-08
9 -154.1717880226 0.000000 0.561E-09
10 -154.1717880241 0.000000 0.112E-09
11 -154.1717880244 0.000000 0.220E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.264660 GB ] [ VIRT MEM : 55.631893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63291.498427 s ] [ CPU TIME: 4372452.245876 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.192669 GB ] [ VIRT MEM : 23.870644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63294.247944 s ] [ CPU TIME: 4372459.912123 s ] <<<<< ..
* Energy of state 1 -154.1717880244119
* S^2 of state 1 0.1065748171972510E-10
* Saved determinants 27502073
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.142796 GB ] [ VIRT MEM : 22.564011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63599.970849 s ] [ CPU TIME: 4376002.465938 s ] <<<<< ..
* Number of generators 26979448
.. >>>>> [ RES MEM : 15.142796 GB ] [ VIRT MEM : 22.564011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63600.029830 s ] [ CPU TIME: 4376006.584993 s ] <<<<< ..
* Number of selectors 26979448
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1717880244119
.. >>>>> [ RES MEM : 19.410854 GB ] [ VIRT MEM : 25.605572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63620.952471 s ] [ CPU TIME: 4376905.963467 s ] <<<<< ..
* Number of generators 26979448
.. >>>>> [ RES MEM : 19.410854 GB ] [ VIRT MEM : 25.605572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63621.008634 s ] [ CPU TIME: 4376906.019437 s ] <<<<< ..
* Number of selectors 26979448
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 27209312
* Number of fragmented tasks 5673
* Number of threads for PT2 72
* Memory (Gb) 11.95732572287321
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2070236185 0.204E-02 0.2028243283 0.0064135790 1440.2508
4 -154.2066788773 0.131E-02 0.2009696920 0.0063549084 1818.8948
5 -154.2075928455 0.138E-02 0.2069396011 0.0064996749 2126.1657
6 -154.2077253020 0.115E-02 0.2079784794 0.0065162068 2285.4334
7 -154.2080022821 0.103E-02 0.2086297125 0.0065992408 2546.7978
8 -154.2080018824 0.888E-03 0.2087145592 0.0065974595 2820.3189
9 -154.2081083474 0.804E-03 0.2092060999 0.0066179978 2926.0930
10 -154.2082413618 0.746E-03 0.2099312394 0.0066409997 2999.6909
11 -154.2083219341 0.618E-03 0.2100161791 0.0066731814 3075.0809
12 -154.2080706451 0.574E-03 0.2084601298 0.0066301564 3250.6348
14 -154.2081797010 0.500E-03 0.2092253464 0.0066471617 3389.5440
15 -154.2082970104 0.520E-03 0.2102553167 0.0066563206 3438.1470
17 -154.2082853934 0.470E-03 0.2100166763 0.0066589355 3520.1679
18 -154.2082304778 0.446E-03 0.2098206292 0.0066443506 3528.4419
19 -154.2081227287 0.438E-03 0.2095850108 0.0066161833 3751.0788
20 -154.2080231330 0.427E-03 0.2089623513 0.0066005251 3940.0347
22 -154.2079833358 0.412E-03 0.2089522758 0.0065848053 3988.0215
24 -154.2083106236 0.466E-03 0.2107812202 0.0066455987 4008.8716
25 -154.2083393254 0.448E-03 0.2109822065 0.0066491614 4069.5260
26 -154.2083182140 0.431E-03 0.2109216484 0.0066434491 4186.7264
27 -154.2083505310 0.415E-03 0.2112425296 0.0066452123 4276.2137
28 -154.2084114957 0.401E-03 0.2115836855 0.0066559184 4424.1813
30 -154.2084466842 0.372E-03 0.2116529210 0.0066659602 4645.1547
31 -154.2084368281 0.366E-03 0.2117413870 0.0066598512 4697.8449
33 -154.2083515611 0.346E-03 0.2113817826 0.0066401379 4756.7228
34 -154.2083703349 0.336E-03 0.2114201726 0.0066452578 4795.7638
35 -154.2083622964 0.323E-03 0.2114619619 0.0066410797 4828.1488
36 -154.2084046243 0.317E-03 0.2118128856 0.0066460954 4886.5598
37 -154.2083244688 0.315E-03 0.2114026582 0.0066304646 4913.0878
38 -154.2083783152 0.311E-03 0.2116971504 0.0066400446 4971.7357
40 -154.2085809227 0.332E-03 0.2128471832 0.0066771255 5144.4953
42 -154.2084678709 0.326E-03 0.2121358873 0.0066586963 5157.9779
43 -154.2084561904 0.318E-03 0.2120299107 0.0066573154 5176.2207
44 -154.2084825897 0.314E-03 0.2120987435 0.0066640115 5216.9052
45 -154.2085020703 0.307E-03 0.2121641866 0.0066687443 5225.4899
46 -154.2085470298 0.301E-03 0.2124923669 0.0066749850 5275.9065
47 -154.2085474157 0.294E-03 0.2125729806 0.0066726767 5294.4737
48 -154.2085400374 0.288E-03 0.2125890393 0.0066698480 5355.7821
50 -154.2084961033 0.274E-03 0.2123427166 0.0066617168 5399.7200
51 -154.2085071283 0.269E-03 0.2124859661 0.0066615437 5441.5765
53 -154.2084751842 0.262E-03 0.2123071206 0.0066553448 5523.5146
55 -154.2085344458 0.254E-03 0.2126219681 0.0066670680 5527.3848
58 -154.2084996897 0.249E-03 0.2123915123 0.0066611784 5588.5965
60 -154.2084404173 0.251E-03 0.2120616909 0.0066506494 5630.8606
61 -154.2084185318 0.248E-03 0.2118837592 0.0066484486 5653.7118
62 -154.2084206205 0.244E-03 0.2119007620 0.0066483531 5664.7897
63 -154.2083409623 0.252E-03 0.2114024102 0.0066353072 5741.1270
68 -154.2084986192 0.250E-03 0.2123932243 0.0066619445 5807.9667
70 -154.2085048115 0.243E-03 0.2124140917 0.0066632676 5822.2608
73 -154.2084287630 0.239E-03 0.2119844817 0.0066491405 5854.0962
74 -154.2084485415 0.236E-03 0.2120786963 0.0066534368 5904.9040
75 -154.2084320821 0.234E-03 0.2119611660 0.0066514104 5922.3494
76 -154.2084224569 0.231E-03 0.2119144719 0.0066492155 6004.6696
80 -154.2084098648 0.224E-03 0.2118395708 0.0066472785 6034.1330
81 -154.2085090297 0.235E-03 0.2124891670 0.0066625177 6040.3339
82 -154.2085417887 0.235E-03 0.2126739584 0.0066685423 6064.8263
84 -154.2085492079 0.229E-03 0.2127186763 0.0066697697 6130.4362
85 -154.2085305841 0.227E-03 0.2125939821 0.0066668129 6136.3115
86 -154.2085157053 0.225E-03 0.2124887262 0.0066647359 6157.7223
87 -154.2085363098 0.223E-03 0.2125907667 0.0066691052 6207.5975
89 -154.2085562222 0.219E-03 0.2127194950 0.0066726695 6219.3224
91 -154.2086384859 0.225E-03 0.2132441953 0.0066858925 6264.1828
92 -154.2086452095 0.222E-03 0.2132908168 0.0066867922 6319.5300
93 -154.2086911218 0.225E-03 0.2135318743 0.0066956994 6323.7033
96 -154.2087226710 0.218E-03 0.2137672381 0.0066995929 6390.0484
100 -154.2087584806 0.209E-03 0.2140162942 0.0067046507 6427.6270
103 -154.2087943792 0.210E-03 0.2142063419 0.0067117667 6454.5407
104 -154.2088515605 0.216E-03 0.2145714801 0.0067208505 6495.5683
105 -154.2088725081 0.215E-03 0.2146652815 0.0067252702 6524.6674
107 -154.2089167601 0.212E-03 0.2149491441 0.0067325209 6555.7835
110 -154.2089550355 0.209E-03 0.2151432286 0.0067397756 6563.6412
111 -154.2089349821 0.208E-03 0.2150123323 0.0067366361 6573.4941
112 -154.2089333315 0.206E-03 0.2149986039 0.0067364094 6632.3241
115 -154.2089144833 0.204E-03 0.2148842967 0.0067334590 6667.3848
118 -154.2089236283 0.200E-03 0.2149136251 0.0067357617 6714.1952
120 -154.2089155150 0.200E-03 0.2148442556 0.0067347814 6741.0454
123 -154.2088989170 0.198E-03 0.2147503285 0.0067318829 6785.6956
124 -154.2088807549 0.198E-03 0.2146548562 0.0067283737 6818.7878
125 -154.2088964539 0.197E-03 0.2147607345 0.0067305704 6853.3124
126 -154.2089147944 0.194E-03 0.2148598914 0.0067341040 6875.6951
127 -154.2088970025 0.193E-03 0.2147658597 0.0067306328 6889.8628
128 -154.2088975213 0.192E-03 0.2147658528 0.0067307840 6923.5980
129 -154.2088892704 0.190E-03 0.2147141063 0.0067294294 6928.1449
131 -154.2088955279 0.189E-03 0.2147148404 0.0067315657 6951.7628
134 -154.2088019501 0.186E-03 0.2141787949 0.0067146469 6958.8808
135 -154.2087938384 0.185E-03 0.2141185296 0.0067134791 6969.9264
136 -154.2087880412 0.184E-03 0.2140712637 0.0067127761 7046.0750
137 -154.2087549620 0.185E-03 0.2138643124 0.0067072032 7056.3989
138 -154.2087596954 0.184E-03 0.2138956138 0.0067079069 7065.9908
139 -154.2087708774 0.183E-03 0.2139443421 0.0067103471 7100.4118
142 -154.2087092397 0.183E-03 0.2135381535 0.0067005493 7162.1419
143 -154.2086763655 0.185E-03 0.2133509667 0.0066947920 7166.9355
146 -154.2087140932 0.185E-03 0.2135473429 0.0067022024 7186.3706
147 -154.2086891143 0.185E-03 0.2133885618 0.0066983267 7233.2288
151 -154.2087244150 0.184E-03 0.2135279539 0.0067065544 7263.3926
152 -154.2087199833 0.182E-03 0.2135187067 0.0067052803 7273.7010
153 -154.2086961576 0.183E-03 0.2133919280 0.0067007925 7326.7628
154 -154.2086842260 0.182E-03 0.2133082271 0.0066989761 7372.4303
156 -154.2086786500 0.180E-03 0.2132670806 0.0066982232 7375.4368
157 -154.2086778899 0.179E-03 0.2132583669 0.0066981636 7411.0520
159 -154.2086675941 0.178E-03 0.2132090873 0.0066959449 7430.5365
160 -154.2087351662 0.182E-03 0.2136087391 0.0067078840 7452.8959
162 -154.2087157167 0.180E-03 0.2135207016 0.0067036901 7520.3779
163 -154.2087089881 0.179E-03 0.2134738223 0.0067027183 7569.7254
169 -154.2086631542 0.175E-03 0.2132169348 0.0066944759 7577.4599
170 -154.2086527537 0.174E-03 0.2131552812 0.0066927208 7604.8830
171 -154.2086774473 0.175E-03 0.2132602494 0.0066983404 7665.3681
174 -154.2086937471 0.172E-03 0.2134005827 0.0066996262 7671.1009
175 -154.2086890910 0.171E-03 0.2133955627 0.0066982266 7686.5753
177 -154.2086787036 0.170E-03 0.2133287146 0.0066965959 7737.9119
181 -154.2086845044 0.166E-03 0.2134088284 0.0066964805 7739.4230
182 -154.2086723585 0.165E-03 0.2133449378 0.0066941466 7742.7558
184 -154.2086598906 0.164E-03 0.2132650996 0.0066921833 7750.9299
186 -154.2086294274 0.162E-03 0.2130896899 0.0066865732 7784.8909
188 -154.2086071587 0.161E-03 0.2129509473 0.0066828083 7786.4698
189 -154.2086041854 0.160E-03 0.2129434133 0.0066820103 7824.1822
190 -154.2086093908 0.159E-03 0.2129745701 0.0066828887 7835.5851
191 -154.2085936073 0.159E-03 0.2128853724 0.0066801032 7858.4680
192 -154.2086011422 0.159E-03 0.2129228958 0.0066816594 7908.0721
197 -154.2085710643 0.157E-03 0.2127354074 0.0066765830 7941.7269
201 -154.2085818733 0.154E-03 0.2127911149 0.0066786766 7966.8390
202 -154.2085816742 0.153E-03 0.2127778318 0.0066790830 7970.0551
203 -154.2085926060 0.153E-03 0.2128442828 0.0066810248 8032.9449
210 -154.2085819651 0.154E-03 0.2127833858 0.0066792872 8057.5519
212 -154.2085776627 0.153E-03 0.2127513655 0.0066786217 8100.2015
216 -154.2085725111 0.151E-03 0.2127348477 0.0066772121 8115.8739
217 -154.2085594497 0.150E-03 0.2126704718 0.0066746571 8117.1628
218 -154.2085662061 0.150E-03 0.2127207665 0.0066755044 8176.5759
224 -154.2085727230 0.148E-03 0.2127266788 0.0066774909 8227.6139
226 -154.2085767005 0.146E-03 0.2127490216 0.0066782048 8267.4439
231 -154.2085435260 0.144E-03 0.2125546311 0.0066722985 8289.5680
234 -154.2085811891 0.144E-03 0.2127710413 0.0066789738 8293.1632
235 -154.2085697888 0.144E-03 0.2126967042 0.0066771897 8363.8699
244 -154.2085523521 0.139E-03 0.2125924467 0.0066740099 8392.0839
248 -154.2085654434 0.137E-03 0.2126620298 0.0066764417 8397.5469
250 -154.2085542690 0.137E-03 0.2125902076 0.0066745578 8486.8529
258 -154.2085331700 0.134E-03 0.2124640683 0.0066711108 8535.0028
260 -154.2085322864 0.133E-03 0.2124520460 0.0066710914 8604.2996
270 -154.2085160792 0.130E-03 0.2123855450 0.0066674684 8606.3753
271 -154.2085131753 0.129E-03 0.2123745245 0.0066668060 8639.5476
272 -154.2085301964 0.130E-03 0.2124698684 0.0066698946 8650.1239
275 -154.2085250339 0.129E-03 0.2124443364 0.0066688111 8679.9789
276 -154.2085210061 0.129E-03 0.2124273778 0.0066679447 8687.0949
278 -154.2085218406 0.128E-03 0.2124328466 0.0066680663 8699.4668
280 -154.2085240037 0.127E-03 0.2124369217 0.0066686927 8706.4832
281 -154.2085375754 0.127E-03 0.2125117178 0.0066712795 8708.9319
284 -154.2085330444 0.126E-03 0.2124907755 0.0066703380 8749.4609
287 -154.2085358397 0.125E-03 0.2125051138 0.0066708427 8768.5215
292 -154.2085346073 0.123E-03 0.2124834227 0.0066710571 8775.2282
293 -154.2085299279 0.123E-03 0.2124586476 0.0066702145 8785.2978
294 -154.2085324149 0.123E-03 0.2124697127 0.0066707480 8831.2918
297 -154.2085246987 0.122E-03 0.2124257511 0.0066693873 8837.3640
299 -154.2085210842 0.121E-03 0.2124050559 0.0066688440 8898.3088
307 -154.2084922969 0.119E-03 0.2122340219 0.0066637552 8918.7643
308 -154.2084947108 0.119E-03 0.2122487521 0.0066641822 8930.3670
311 -154.2085094019 0.118E-03 0.2123410618 0.0066665653 8934.0590
312 -154.2085204261 0.118E-03 0.2124093564 0.0066683984 8985.6808
316 -154.2085033807 0.118E-03 0.2123018738 0.0066656316 8998.5309
322 -154.2085022646 0.116E-03 0.2122740999 0.0066659021 9042.2920
328 -154.2085069848 0.114E-03 0.2123196315 0.0066662652 9083.7451
335 -154.2085286577 0.114E-03 0.2124232314 0.0066708759 9115.1269
339 -154.2085149644 0.113E-03 0.2123451113 0.0066684404 9143.4734
343 -154.2085157519 0.113E-03 0.2123429951 0.0066686970 9151.0188
346 -154.2085014698 0.111E-03 0.2122760492 0.0066657638 9164.7790
349 -154.2085074123 0.111E-03 0.2123077993 0.0066669047 9173.8200
350 -154.2084993876 0.111E-03 0.2122590346 0.0066655644 9183.2229
351 -154.2084921940 0.110E-03 0.2122114786 0.0066644852 9221.4334
357 -154.2084893740 0.109E-03 0.2122133780 0.0066635912 9240.2418
359 -154.2084843215 0.108E-03 0.2121885698 0.0066625612 9296.9639
363 -154.2084930114 0.108E-03 0.2122367460 0.0066641421 9335.1010
369 -154.2085084915 0.106E-03 0.2123150700 0.0066671845 9339.4259
374 -154.2085135181 0.105E-03 0.2123561121 0.0066676906 9348.7801
380 -154.2085221053 0.104E-03 0.2124101617 0.0066691342 9393.5432
383 -154.2085122407 0.103E-03 0.2123526731 0.0066673941 9427.8148
388 -154.2085092514 0.104E-03 0.2123296149 0.0066669296 9473.7698
395 -154.2085045297 0.103E-03 0.2122845927 0.0066665762 9548.6460
406 -154.2084974977 0.103E-03 0.2122440976 0.0066653835 9570.7891
418 -154.2085398341 0.101E-03 0.2124785671 0.0066733591 9579.5158
420 -154.2085460069 0.101E-03 0.2125222470 0.0066742323 9609.7838
423 -154.2085668222 0.101E-03 0.2126484773 0.0066777322 9668.1379
440 -154.2085606564 0.981E-04 0.2125687503 0.0066778299 9669.4758
441 -154.2085536874 0.981E-04 0.2125235666 0.0066767667 9674.7798
446 -154.2085612644 0.977E-04 0.2125661488 0.0066780948 9680.7288
450 -154.2085750847 0.971E-04 0.2126362492 0.0066808063 9716.8377
454 -154.2085705511 0.965E-04 0.2126258289 0.0066795384 9754.4818
460 -154.2085853834 0.954E-04 0.2127144938 0.0066821754 9765.7714
473 -154.2085779416 0.935E-04 0.2126572677 0.0066813041 9867.9058
485 -154.2085702554 0.919E-04 0.2126133186 0.0066798491 9886.0900
496 -154.2085648224 0.895E-04 0.2125739021 0.0066790353 9887.9004
497 -154.2085626384 0.893E-04 0.2125609921 0.0066786592 9897.3880
505 -154.2085514908 0.883E-04 0.2125110405 0.0066763826 9914.5884
511 -154.2085401364 0.876E-04 0.2124462511 0.0066743531 9919.2858
512 -154.2085429165 0.874E-04 0.2124616418 0.0066748637 9942.8113
516 -154.2085372229 0.869E-04 0.2124234985 0.0066739742 9975.1634
528 -154.2085102451 0.859E-04 0.2122576304 0.0066694779 9986.3578
532 -154.2084972597 0.852E-04 0.2121862180 0.0066670460 9991.5680
534 -154.2085024638 0.850E-04 0.2122165011 0.0066679710 10002.1519
535 -154.2085015668 0.848E-04 0.2122099702 0.0066678432 10026.9360
539 -154.2084947499 0.845E-04 0.2121669102 0.0066667510 10080.9880
548 -154.2085025583 0.836E-04 0.2121999825 0.0066684369 10098.3492
559 -154.2084969565 0.822E-04 0.2121864467 0.0066669736 10142.3248
562 -154.2084999813 0.820E-04 0.2122086130 0.0066673839 10153.7719
568 -154.2084998964 0.812E-04 0.2122129558 0.0066672209 10177.4759
576 -154.2085007659 0.803E-04 0.2122302193 0.0066670101 10199.4318
584 -154.2084925470 0.797E-04 0.2121789640 0.0066656598 10205.1398
587 -154.2084944373 0.794E-04 0.2121858327 0.0066660671 10247.2179
593 -154.2084819301 0.789E-04 0.2121060315 0.0066639950 10257.1358
602 -154.2084838898 0.779E-04 0.2121172807 0.0066643408 10271.3009
606 -154.2084773335 0.776E-04 0.2120713612 0.0066633646 10300.9239
614 -154.2084693594 0.771E-04 0.2120227882 0.0066619691 10311.6759
616 -154.2084664319 0.765E-04 0.2119962149 0.0066616504 10325.1180
625 -154.2084574042 0.759E-04 0.2119439466 0.0066600758 10350.3818
634 -154.2084428342 0.753E-04 0.2118469573 0.0066578138 10356.5069
638 -154.2084372911 0.750E-04 0.2118149488 0.0066568397 10387.9118
645 -154.2084400113 0.744E-04 0.2118272127 0.0066573905 10397.8178
656 -154.2084162616 0.737E-04 0.2116847882 0.0066533340 10414.8394
662 -154.2084171999 0.725E-04 0.2116783673 0.0066537133 10453.2187
663 -154.2084202898 0.724E-04 0.2116976040 0.0066542012 10526.2964
========== ================= =========== =============== =============== =================
n_d = 27502073
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.987888 GB ] [ VIRT MEM : 34.411304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74250.731870 s ] [ CPU TIME: 5126539.227964 s ] <<<<< ..
* Number of generators 26979448
.. >>>>> [ RES MEM : 24.987888 GB ] [ VIRT MEM : 34.411304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74250.788042 s ] [ CPU TIME: 5126539.283952 s ] <<<<< ..
* Number of selectors 26979448
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9354500312317660
Summary at N_det = 27502073
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.17178802
# PT2 -0.03659675 0.00006996
# rPT2 -0.03635506 0.00006950
#
# E+PT2 -154.20838477 0.00006996
# E+rPT2 -154.20814309 0.00006950
# ============ =============================
N_det = 27502073
N_states = 1
N_sop = 929916
* State 1
< S^2 > = 1.065748171972510E-011
E = -154.171788024412
Variance = 0.211495877098764
PT norm = 8.153456858561381E-002
PT2 = -3.659674885257064E-002
rPT2 = -3.635506453259994E-002
E+PT2 = -154.208384773264 +/- 6.995976503736233E-005
E+rPT2 = -154.208143088944 +/- 6.949775191410706E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.413751859998
Vee = 148.523286911306
Vecp = 0.000000000000000E+000
T = 154.195207117328
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0422 -154.21284840
-0.0466 -154.21316042
-0.0496 -154.21344461
-0.0528 -154.21351759
-0.0576 -154.21298479
-0.0628 -154.21280822
-0.0681 -154.21278514
=========== ===================
* Number of unique beta determinants 2353078
* Number of unique alpha determinants 2353078
.. >>>>> [ RES MEM : 28.365414 GB ] [ VIRT MEM : 38.485519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87419.485034 s ] [ CPU TIME: 6038687.015454 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 55004191
* Number of threads for diagonalization 72
* Memory(Gb) 79.89822436496615
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1717880246 0.000000 0.157E-02
2 -154.1793025857 0.000000 0.243E-03
3 -154.1795653578 0.000000 0.294E-04
4 -154.1796108174 0.000000 0.256E-05
5 -154.1796172055 0.000000 0.486E-06
6 -154.1796185104 0.000000 0.838E-07
7 -154.1796187805 0.000000 0.202E-07
8 -154.1796188379 0.000000 0.480E-08
9 -154.1796188509 0.000000 0.113E-08
10 -154.1796188539 0.000000 0.268E-09
11 -154.1796188546 0.000000 0.712E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 84.103569 GB ] [ VIRT MEM : 101.597351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231652.941612 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 27.959301 GB ] [ VIRT MEM : 38.075359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 231658.972362 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1796188546099
* S^2 of state 1 0.1974682353315630E-10
* Saved determinants 55004191
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.966534 GB ] [ VIRT MEM : 33.207771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232285.417773 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 53954189
.. >>>>> [ RES MEM : 26.966534 GB ] [ VIRT MEM : 33.207771 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232285.534624 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 53954189
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1796188546099
.. >>>>> [ RES MEM : 36.414524 GB ] [ VIRT MEM : 42.683197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232328.026050 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 53954189
.. >>>>> [ RES MEM : 36.414524 GB ] [ VIRT MEM : 42.683197 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232328.137699 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 53954189
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 54186509
* Number of fragmented tasks 5850
* Number of threads for PT2 72
* Memory (Gb) 14.73694633703679
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2081558319 0.989E-03 0.1701154215 0.0050252288 2514.7980
4 -154.2082254413 0.575E-03 0.1708968587 0.0050307405 3024.3306
5 -154.2080921773 0.436E-03 0.1703291544 0.0050044768 3511.6516
6 -154.2082529242 0.447E-03 0.1709368645 0.0050388791 3971.0005
7 -154.2084985528 0.535E-03 0.1724034060 0.0050807205 4292.8638
8 -154.2083679710 0.483E-03 0.1717872456 0.0050531497 4708.9838
9 -154.2082834705 0.431E-03 0.1712847611 0.0050390640 5086.1064
10 -154.2087027649 0.596E-03 0.1739197823 0.0051085992 5188.2129
11 -154.2089000297 0.570E-03 0.1748046721 0.0051506880 5192.4287
12 -154.2090799281 0.536E-03 0.1758096074 0.0051852649 5549.4907
14 -154.2091116320 0.462E-03 0.1763847686 0.0051823502 5811.0246
15 -154.2091921680 0.437E-03 0.1769599183 0.0051929598 5885.2138
16 -154.2093680215 0.459E-03 0.1780599670 0.0052217114 6002.3408
17 -154.2094440707 0.438E-03 0.1783528495 0.0052389233 6151.2290
19 -154.2095411476 0.406E-03 0.1787104334 0.0052623998 6402.7499
20 -154.2097316444 0.430E-03 0.1800118247 0.0052909796 6712.2602
21 -154.2095338431 0.455E-03 0.1788835259 0.0052558969 6774.9255
22 -154.2096724827 0.475E-03 0.1797979981 0.0052769616 6785.8316
23 -154.2097185500 0.450E-03 0.1798999250 0.0052899643 6938.8526
24 -154.2096641269 0.434E-03 0.1795798526 0.0052800337 7137.8869
26 -154.2097881865 0.436E-03 0.1803333279 0.0053011678 7169.4782
27 -154.2098002298 0.419E-03 0.1804046462 0.0053045214 7368.9540
28 -154.2097257019 0.411E-03 0.1797215778 0.0052988711 7712.5076
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584 -154.2093858540 0.815E-04 0.1770904383 0.0052567639 18325.9177
592 -154.2093625654 0.812E-04 0.1769609393 0.0052525586 18332.3296
593 -154.2093644183 0.811E-04 0.1769746561 0.0052528048 18383.8711
601 -154.2093614066 0.808E-04 0.1769597399 0.0052522604 18396.7365
604 -154.2093610428 0.805E-04 0.1769590931 0.0052521255 18444.7528
606 -154.2093585596 0.801E-04 0.1769522399 0.0052514616 18449.5725
608 -154.2093573985 0.798E-04 0.1769429637 0.0052513160 18469.3565
611 -154.2093584063 0.799E-04 0.1769472681 0.0052514731 18616.8428
640 -154.2093480764 0.780E-04 0.1769234228 0.0052487582 18621.0936
642 -154.2093474906 0.779E-04 0.1769236119 0.0052485935 18629.9297
645 -154.2093452416 0.777E-04 0.1769156786 0.0052480680 18668.4030
653 -154.2093453789 0.775E-04 0.1769287132 0.0052478946 18670.1237
661 -154.2093435498 0.776E-04 0.1769225473 0.0052474260 18703.4175
663 -154.2093493960 0.775E-04 0.1769603447 0.0052483262 18736.0237
666 -154.2093443502 0.775E-04 0.1769291705 0.0052474484 18748.5368
670 -154.2093495945 0.771E-04 0.1769574034 0.0052483885 18754.3897
676 -154.2093530687 0.768E-04 0.1769756273 0.0052489948 18764.0627
678 -154.2093540711 0.766E-04 0.1769837812 0.0052491183 18768.0386
679 -154.2093512933 0.765E-04 0.1769658846 0.0052486856 18863.9199
690 -154.2093422062 0.757E-04 0.1768994969 0.0052474298 18865.0513
693 -154.2093464810 0.754E-04 0.1769224563 0.0052482194 18915.7979
706 -154.2093327654 0.750E-04 0.1768128638 0.0052465909 18921.3940
710 -154.2093411926 0.748E-04 0.1768536591 0.0052482789 18985.4831
714 -154.2093452489 0.747E-04 0.1768762028 0.0052489828 19033.4796
739 -154.2093349650 0.734E-04 0.1768066953 0.0052474397 19071.5376
743 -154.2093291707 0.732E-04 0.1767705617 0.0052464712 19072.8880
744 -154.2093325442 0.732E-04 0.1767921585 0.0052470192 19087.4605
746 -154.2093366393 0.731E-04 0.1768146930 0.0052477612 19126.6852
748 -154.2093353162 0.729E-04 0.1768054783 0.0052475572 19134.2930
755 -154.2093308266 0.724E-04 0.1767888402 0.0052465758 19138.9874
760 -154.2093386303 0.722E-04 0.1768332020 0.0052479589 19146.1387
761 -154.2093357031 0.722E-04 0.1768143768 0.0052474936 19167.5386
768 -154.2093388066 0.717E-04 0.1768417558 0.0052477826 19170.3103
770 -154.2093432545 0.716E-04 0.1768692790 0.0052485181 19240.2519
778 -154.2093343122 0.713E-04 0.1768271484 0.0052466931 19245.6626
786 -154.2093422825 0.708E-04 0.1768742183 0.0052480284 19257.0346
795 -154.2093486547 0.710E-04 0.1769227009 0.0052488527 19266.6646
797 -154.2093456627 0.709E-04 0.1769092811 0.0052482312 19284.4313
804 -154.2093492027 0.704E-04 0.1769359967 0.0052486570 19287.7576
805 -154.2093503961 0.704E-04 0.1769428552 0.0052488663 19329.0906
828 -154.2093483618 0.695E-04 0.1769273407 0.0052485117 19347.3646
831 -154.2093492355 0.695E-04 0.1769320591 0.0052486849 19365.9489
833 -154.2093492872 0.694E-04 0.1769316081 0.0052487165 19389.4661
834 -154.2093467567 0.694E-04 0.1769120984 0.0052483926 19475.0873
862 -154.2093514493 0.672E-04 0.1769471757 0.0052490182 19479.4746
885 -154.2093603933 0.667E-04 0.1770084983 0.0052503785 19532.8956
906 -154.2093622929 0.658E-04 0.1770308584 0.0052504411 19543.6810
909 -154.2093547178 0.657E-04 0.1769803468 0.0052492790 19563.7693
918 -154.2093518399 0.653E-04 0.1769557425 0.0052489702 19589.2485
929 -154.2093563868 0.649E-04 0.1769881271 0.0052496133 19603.0317
936 -154.2093447081 0.647E-04 0.1769139606 0.0052477073 19621.4127
937 -154.2093426995 0.647E-04 0.1769008567 0.0052473963 19626.5107
940 -154.2093379436 0.646E-04 0.1768698768 0.0052466652 19647.7238
945 -154.2093345303 0.648E-04 0.1768529680 0.0052460209 19654.0608
955 -154.2093358764 0.645E-04 0.1768564995 0.0052463561 19672.0605
958 -154.2093344881 0.645E-04 0.1768490893 0.0052460920 19706.0666
966 -154.2093313107 0.642E-04 0.1768317377 0.0052454831 19764.5016
975 -154.2093378350 0.640E-04 0.1768675624 0.0052466680 19770.6680
991 -154.2093362231 0.635E-04 0.1768582076 0.0052463818 19775.3330
1004 -154.2093339106 0.630E-04 0.1768382831 0.0052461214 19818.1855
1016 -154.2093479645 0.629E-04 0.1769263090 0.0052484167 19831.0703
1018 -154.2093473950 0.628E-04 0.1769210592 0.0052483618 19890.6518
1054 -154.2093431213 0.615E-04 0.1768918198 0.0052476878 19911.1625
1060 -154.2093446511 0.613E-04 0.1768986362 0.0052479930 19916.1516
1070 -154.2093519941 0.610E-04 0.1769514903 0.0052490761 19950.3018
1078 -154.2093476299 0.608E-04 0.1769312521 0.0052481884 19996.1273
1089 -154.2093516190 0.604E-04 0.1769566872 0.0052487958 20024.7890
1090 -154.2093538136 0.603E-04 0.1769690354 0.0052491944 20027.2427
1103 -154.2093582121 0.600E-04 0.1769851883 0.0052502068 20031.5298
1107 -154.2093560381 0.599E-04 0.1769717817 0.0052498369 20056.5481
1117 -154.2093582182 0.596E-04 0.1769890010 0.0052501098 20067.0868
1126 -154.2093576869 0.593E-04 0.1769756026 0.0052502551 20068.5628
1127 -154.2093584242 0.592E-04 0.1769817805 0.0052503468 20210.4917
========== ================= =========== =============== =============== =================
n_d = 55004191
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 39.989891 GB ] [ VIRT MEM : 51.451187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252744.343237 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 53954189
.. >>>>> [ RES MEM : 39.989891 GB ] [ VIRT MEM : 51.451187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252744.458682 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 53954189
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9475258194382555
Summary at N_det = 55004191
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.17961885
# PT2 -0.02976652 0.00005796
# rPT2 -0.02961091 0.00005766
#
# E+PT2 -154.20938537 0.00005796
# E+rPT2 -154.20922976 0.00005766
# ============ =============================
N_det = 55004191
N_states = 1
N_sop = 1967193
* State 1
< S^2 > = 1.974682353315630E-011
E = -154.179618854610
Variance = 0.177132723525614
PT norm = 7.249348372361862E-002
PT2 = -2.976651943856437E-002
rPT2 = -2.961090509556052E-002
E+PT2 = -154.209385374048 +/- 5.796410749307357E-005
E+rPT2 = -154.209229759705 +/- 5.766108091571521E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.419064770771
Vee = 148.502933624012
Vecp = 0.000000000000000E+000
T = 154.213042485198
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0364 -154.21400090
-0.0422 -154.21354351
-0.0466 -154.21350771
-0.0496 -154.21358958
-0.0528 -154.21360603
-0.0576 -154.21328159
-0.0628 -154.21311497
=========== ===================
* Number of unique beta determinants 3850972
* Number of unique alpha determinants 3850972
.. >>>>> [ RES MEM : 53.925861 GB ] [ VIRT MEM : 66.942806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299366.572254 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 110008437
* Number of threads for diagonalization 72
* Memory(Gb) 108.0923696495593
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1796188554 0.000000 0.146E-02
2 -154.1867171521 0.000000 0.219E-03
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