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

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 25/02/2021 23:16:36
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D4h
Task server running : tcp://172.28.0.166:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009118 s ] [ CPU TIME: 2.323656 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019253 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010839 s ] [ CPU TIME: 2.417151 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023057 s ] [ CPU TIME: 3.076829 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019432 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024368 s ] [ CPU TIME: 3.148038 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019642 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.035607 s ] [ CPU TIME: 3.746911 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019691 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049369 s ] [ CPU TIME: 4.553886 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052871 s ] [ CPU TIME: 4.756704 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063503 s ] [ CPU TIME: 5.418819 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066984 s ] [ CPU TIME: 5.648853 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019890 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.067754 s ] [ CPU TIME: 5.701590 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021366 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121497 s ] [ CPU TIME: 8.158648 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021526 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.136574 s ] [ CPU TIME: 9.155475 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021549 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139232 s ] [ CPU TIME: 9.333187 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021553 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141597 s ] [ CPU TIME: 9.490689 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.017702 0.000000
C 6.000000 1.017702 0.000000 0.000000
C 6.000000 -1.017702 0.000000 0.000000
C 6.000000 0.000000 -1.017702 0.000000
H 1.000000 0.000000 2.092429 0.000000
H 1.000000 2.092429 0.000000 0.000000
H 1.000000 0.000000 -2.092429 0.000000
H 1.000000 -2.092429 0.000000 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.3832054138184 MB
Number of AO integrals : 3212443
cpu time : 95.4580630000000 s
wall time : 1.65947294235229 s ( x 57.5231210848721 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072029 GB ] [ VIRT MEM : 5.166656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.832883 s ] [ CPU TIME: 107.776957 s ] <<<<< ..
Buffers : 17.57608 MB / core
64.28571 % in 2.47548198699951 s 2.39497375488281 MB
Molecular integrals provided:
Size of MO map 57.5581665039062 MB
Number of MO integrals: 2992172
cpu time : 249.634851000000 s
wall time : 3.70968103408813 s ( x 67.2928073077210 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.733124 GB ] [ VIRT MEM : 5.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.438663 s ] [ CPU TIME: 350.920019 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.733124 GB ] [ VIRT MEM : 5.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.439941 s ] [ CPU TIME: 351.008395 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.733910 GB ] [ VIRT MEM : 5.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.466048 s ] [ CPU TIME: 352.807127 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.733910 GB ] [ VIRT MEM : 5.907345 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.466731 s ] [ CPU TIME: 352.854768 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.736931 GB ] [ VIRT MEM : 5.910332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.484859 s ] [ CPU TIME: 354.106806 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.737003 GB ] [ VIRT MEM : 5.910332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.540690 s ] [ CPU TIME: 357.907281 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.737003 GB ] [ VIRT MEM : 5.910332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.541331 s ] [ CPU TIME: 357.951925 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.737003 GB ] [ VIRT MEM : 5.913319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.542713 s ] [ CPU TIME: 358.038633 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.745186 GB ] [ VIRT MEM : 5.925049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.545234 s ] [ CPU TIME: 358.202249 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.745186 GB ] [ VIRT MEM : 5.925049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.545877 s ] [ CPU TIME: 358.246294 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.745186 GB ] [ VIRT MEM : 5.925049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.556091 s ] [ CPU TIME: 358.939680 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.745186 GB ] [ VIRT MEM : 5.925049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.556674 s ] [ CPU TIME: 358.979617 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.138638 GB ] [ VIRT MEM : 7.807701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.833361 s ] [ CPU TIME: 378.620983 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.138638 GB ] [ VIRT MEM : 7.807701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.849867 s ] [ CPU TIME: 379.685350 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.141888 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.979866 s ] [ CPU TIME: 388.201370 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.141888 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.981785 s ] [ CPU TIME: 388.337968 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.141888 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.988034 s ] [ CPU TIME: 388.782426 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.141888 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.020041 s ] [ CPU TIME: 391.049940 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.024983 s ] [ CPU TIME: 391.401990 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.025615 s ] [ CPU TIME: 391.447116 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.026204 s ] [ CPU TIME: 391.489467 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.027070 s ] [ CPU TIME: 391.550760 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.027348 s ] [ CPU TIME: 391.570742 s ] <<<<< ..
* Nuclear repulsion energy 99.44981960704467
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.142086 GB ] [ VIRT MEM : 7.873920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.028065 s ] [ CPU TIME: 391.620955 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.880817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.044383 s ] [ CPU TIME: 392.776660 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.147205 GB ] [ VIRT MEM : 7.880817 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.045012 s ] [ CPU TIME: 392.821390 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 1.147869 GB ] [ VIRT MEM : 7.884727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.046036 s ] [ CPU TIME: 392.878762 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.148106 GB ] [ VIRT MEM : 7.884727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.046906 s ] [ CPU TIME: 392.940000 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.148106 GB ] [ VIRT MEM : 7.884727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.048762 s ] [ CPU TIME: 393.070342 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.148106 GB ] [ VIRT MEM : 7.884727 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.049299 s ] [ CPU TIME: 393.106185 s ] <<<<< ..
* Energy of state 1 -153.5925629103184
* 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 : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.202796 s ] [ CPU TIME: 403.966178 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.203545 s ] [ CPU TIME: 404.019502 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.205621 s ] [ CPU TIME: 404.166487 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.206012 s ] [ CPU TIME: 404.194660 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 1.148239 GB ] [ VIRT MEM : 7.887978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.206291 s ] [ CPU TIME: 404.214684 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.5925629103184
* 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 : 1.150608 GB ] [ VIRT MEM : 7.898705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.239289 s ] [ CPU TIME: 405.874897 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.151096 GB ] [ VIRT MEM : 7.898705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.507876 s ] [ CPU TIME: 418.848982 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.151924 GB ] [ VIRT MEM : 7.898705 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.513926 s ] [ CPU TIME: 419.269389 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 : 1.151958 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.737219 s ] [ CPU TIME: 434.940203 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2090835646901068E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.59256291
# PT2 -0.79886578 0.00000000
# rPT2 -0.33332778 0.00000000
#
# E+PT2 -154.39142869 0.00000000
# E+rPT2 -153.92589069 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.592562910318
Variance = 1.63225187793496
PT norm = 1.18179407706946
PT2 = -0.798865779440720
rPT2 = -0.333327783574750
E+PT2 = -154.391428689759 +/- 0.000000000000000E+000
E+rPT2 = -153.925890693893 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.151958 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.738115 s ] [ CPU TIME: 435.004605 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 99.4498196070447
Ven = -556.996107122771
Vee = 150.160575796512
Vecp = 0.000000000000000E+000
T = 153.793148808895
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.152462 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.796040 s ] [ CPU TIME: 439.098097 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.152462 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.798672 s ] [ CPU TIME: 439.275676 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.152462 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.801127 s ] [ CPU TIME: 439.441788 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.152699 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.859941 s ] [ CPU TIME: 443.569814 s ] <<<<< ..
* Energy of state 1 -153.6903119516481
* S^2 of state 1 -0.1995384457565907E-17
* 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 : 1.152874 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.003810 s ] [ CPU TIME: 453.613770 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.152874 GB ] [ VIRT MEM : 7.898712 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.004084 s ] [ CPU TIME: 453.633833 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6903119516481
.. >>>>> [ RES MEM : 1.156395 GB ] [ VIRT MEM : 7.901699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.010262 s ] [ CPU TIME: 454.070407 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.156395 GB ] [ VIRT MEM : 7.901699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.010547 s ] [ CPU TIME: 454.090901 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 -154.2774541026 0.00 1.5081859626 0.2622885303 0.1813
========== ================= =========== =============== =============== =================
n_d = 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.159695 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.210546 s ] [ CPU TIME: 467.149228 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 1.159695 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.210831 s ] [ CPU TIME: 467.170559 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 0.1635109086267272
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69031195
# PT2 -0.58714215 0.00000000
# rPT2 -0.46514100 0.00000000
#
# E+PT2 -154.27745410 0.00000000
# E+rPT2 -154.15545295 0.00000000
# ============ =============================
N_det = 10
N_states = 1
N_sop = 5
* State 1
< S^2 > = -1.995384457565907E-018
E = -153.690311951648
Variance = 1.50818596263606
PT norm = 0.512141123416844
PT2 = -0.587142150937756
rPT2 = -0.465141001321381
E+PT2 = -154.277454102586 +/- 0.000000000000000E+000
E+rPT2 = -154.155452952969 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.079480915065
Vee = 150.075992764911
Vecp = 0.000000000000000E+000
T = 153.863356591461
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3333 -153.34537623
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.159714 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.252008 s ] [ CPU TIME: 470.063453 s ] <<<<< ..
* Energy of state 1 -153.7102874513163
* S^2 of state 1 0.8176384073135496E-17
* Saved determinants 24
--------------------------------------------------------------------------------
* Number of unique beta determinants 15
* Number of unique alpha determinants 15
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.159893 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.350070 s ] [ CPU TIME: 476.951147 s ] <<<<< ..
* Number of generators 24
.. >>>>> [ RES MEM : 1.159893 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.350357 s ] [ CPU TIME: 476.972470 s ] <<<<< ..
* Number of selectors 24
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7102874513163
.. >>>>> [ RES MEM : 1.159893 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.354804 s ] [ CPU TIME: 477.286736 s ] <<<<< ..
* Number of generators 24
.. >>>>> [ RES MEM : 1.159893 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.355085 s ] [ CPU TIME: 477.307338 s ] <<<<< ..
* Number of selectors 24
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 24
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3729993402957916E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
23 -154.2570221718 0.00 1.4560550474 0.2331097607 0.2857
========== ================= =========== =============== =============== =================
n_d = 24
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.160343 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.659547 s ] [ CPU TIME: 493.714274 s ] <<<<< ..
* Number of generators 24
.. >>>>> [ RES MEM : 1.160343 GB ] [ VIRT MEM : 7.903969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.659826 s ] [ CPU TIME: 493.734379 s ] <<<<< ..
* Number of selectors 24
* 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 0.2000768411098642
Summary at N_det = 24
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71028745
# PT2 -0.54673472 0.00000000
# rPT2 -0.44337880 0.00000000
#
# E+PT2 -154.25702217 0.00000000
# E+rPT2 -154.15366625 0.00000000
# ============ =============================
N_det = 24
N_states = 1
N_sop = 14
* State 1
< S^2 > = 8.176384073135496E-018
E = -153.710287451316
Variance = 1.45605504736770
PT norm = 0.482814416433893
PT2 = -0.546734720445823
rPT2 = -0.443378795516294
E+PT2 = -154.257022171762 +/- 0.000000000000000E+000
E+rPT2 = -154.153666246833 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.115895816700
Vee = 150.047508317593
Vecp = 0.000000000000000E+000
T = 153.908280440746
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4651 -154.11726426
-0.3333 -153.31335967
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.161816 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.766452 s ] [ CPU TIME: 500.780461 s ] <<<<< ..
* Energy of state 1 -153.7234261665453
* S^2 of state 1 -0.7558277385049930E-17
* Saved determinants 52
--------------------------------------------------------------------------------
* Number of unique beta determinants 29
* Number of unique alpha determinants 29
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.161823 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.039966 s ] [ CPU TIME: 519.892711 s ] <<<<< ..
* Number of generators 52
.. >>>>> [ RES MEM : 1.161823 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.040210 s ] [ CPU TIME: 519.911841 s ] <<<<< ..
* Number of selectors 52
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7234261665453
.. >>>>> [ RES MEM : 1.161823 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.044415 s ] [ CPU TIME: 520.211916 s ] <<<<< ..
* Number of generators 52
.. >>>>> [ RES MEM : 1.161823 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.044662 s ] [ CPU TIME: 520.230071 s ] <<<<< ..
* Number of selectors 52
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 52
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4033245295286179E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
51 -154.2479312555 0.00 1.4247137332 0.2181209692 0.2668
========== ================= =========== =============== =============== =================
n_d = 52
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.389032 s ] [ CPU TIME: 542.383701 s ] <<<<< ..
* Number of generators 52
.. >>>>> [ RES MEM : 1.162407 GB ] [ VIRT MEM : 8.050671 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.389387 s ] [ CPU TIME: 542.408652 s ] <<<<< ..
* Number of selectors 52
* 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 0.2236417671394388
Summary at N_det = 52
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72342617
# PT2 -0.52450509 0.00000000
# rPT2 -0.43058539 0.00000000
#
# E+PT2 -154.24793126 0.00000000
# E+rPT2 -154.15401155 0.00000000
# ============ =============================
N_det = 52
N_states = 1
N_sop = 22
* State 1
< S^2 > = -7.558277385049930E-018
E = -153.723426166545
Variance = 1.42471373316825
PT norm = 0.467034227064355
PT2 = -0.524505088968408
rPT2 = -0.430585387009239
E+PT2 = -154.247931255514 +/- 0.000000000000000E+000
E+rPT2 = -154.154011553555 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.123527533355
Vee = 150.028282437585
Vecp = 0.000000000000000E+000
T = 153.921999322181
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4434 -154.16563348
-0.4651 -154.13383639
-0.3333 -153.30159902
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.163139 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.483976 s ] [ CPU TIME: 548.984403 s ] <<<<< ..
* Energy of state 1 -153.7400067133856
* S^2 of state 1 -0.3673136783422962E-17
* Saved determinants 105
--------------------------------------------------------------------------------
* Number of unique beta determinants 51
* Number of unique alpha determinants 51
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.163143 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.637954 s ] [ CPU TIME: 559.825395 s ] <<<<< ..
* Number of generators 105
.. >>>>> [ RES MEM : 1.163143 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.638239 s ] [ CPU TIME: 559.846462 s ] <<<<< ..
* Number of selectors 105
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7400067133856
.. >>>>> [ RES MEM : 1.163143 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.642372 s ] [ CPU TIME: 560.138567 s ] <<<<< ..
* Number of generators 105
.. >>>>> [ RES MEM : 1.163143 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.642671 s ] [ CPU TIME: 560.159994 s ] <<<<< ..
* Number of selectors 105
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 105
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4607257805764675E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
102 -154.2390787336 0.00 1.3895471598 0.2010373511 0.4644
========== ================= =========== =============== =============== =================
n_d = 105
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.163639 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.126446 s ] [ CPU TIME: 593.284486 s ] <<<<< ..
* Number of generators 105
.. >>>>> [ RES MEM : 1.163639 GB ] [ VIRT MEM : 8.058735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.126749 s ] [ CPU TIME: 593.306814 s ] <<<<< ..
* Number of selectors 105
* 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 0.2528398125089423
Summary at N_det = 105
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74000671
# PT2 -0.49907202 0.00000000
# rPT2 -0.41553414 0.00000000
#
# E+PT2 -154.23907873 0.00000000
# E+rPT2 -154.15554085 0.00000000
# ============ =============================
N_det = 105
N_states = 1
N_sop = 35
* State 1
< S^2 > = -3.673136783422962E-018
E = -153.740006713386
Variance = 1.38954715975521
PT norm = 0.448371889236454
PT2 = -0.499072020242860
rPT2 = -0.415534137887923
E+PT2 = -154.239078733628 +/- 0.000000000000000E+000
E+rPT2 = -154.155540851273 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.129959333992
Vee = 150.002087382981
Vecp = 0.000000000000000E+000
T = 153.938045630581
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4306 -154.19776163
-0.4434 -154.18377378
-0.4651 -154.15427867
-0.3333 -153.31956307
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.181946 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.196567 s ] [ CPU TIME: 598.243285 s ] <<<<< ..
* Energy of state 1 -153.7637719844930
* S^2 of state 1 -0.4374321456870420E-17
* Saved determinants 215
--------------------------------------------------------------------------------
* Number of unique beta determinants 98
* Number of unique alpha determinants 98
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.182011 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.352482 s ] [ CPU TIME: 609.127498 s ] <<<<< ..
* Number of generators 215
.. >>>>> [ RES MEM : 1.182011 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.352806 s ] [ CPU TIME: 609.151699 s ] <<<<< ..
* Number of selectors 215
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7637719844930
.. >>>>> [ RES MEM : 1.182011 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.357312 s ] [ CPU TIME: 609.470310 s ] <<<<< ..
* Number of generators 215
.. >>>>> [ RES MEM : 1.182011 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.357608 s ] [ CPU TIME: 609.491631 s ] <<<<< ..
* Number of selectors 215
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 215
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5798604525625706E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
209 -154.2275666690 0.00 1.3370232821 0.1781448926 0.7383
========== ================= =========== =============== =============== =================
n_d = 215
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.182072 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.195181 s ] [ CPU TIME: 665.727231 s ] <<<<< ..
* Number of generators 215
.. >>>>> [ RES MEM : 1.182072 GB ] [ VIRT MEM : 8.082287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.195480 s ] [ CPU TIME: 665.748568 s ] <<<<< ..
* Number of selectors 215
* 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 0.2945670588190269
Summary at N_det = 215
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.76377198
# PT2 -0.46379468 0.00000000
# rPT2 -0.39366523 0.00000000
#
# E+PT2 -154.22756667 0.00000000
# E+rPT2 -154.15743722 0.00000000
# ============ =============================
N_det = 215
N_states = 1
N_sop = 64
* State 1
< S^2 > = -4.374321456870420E-018
E = -153.763771984493
Variance = 1.33702328208453
PT norm = 0.422072141433878
PT2 = -0.463794684547275
rPT2 = -0.393665233767430
E+PT2 = -154.227566669040 +/- 0.000000000000000E+000
E+rPT2 = -154.157437218260 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.128596576281
Vee = 149.961411559625
Vecp = 0.000000000000000E+000
T = 153.953593425118
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4155 -154.19157399
-0.4306 -154.19382712
-0.4434 -154.18858018
-0.4651 -154.16960290
-0.3333 -153.40761206
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.891630 s ] [ CPU TIME: 690.729011 s ] <<<<< ..
* Energy of state 1 -153.7916738879288
* S^2 of state 1 0.3999816273031889E-17
* Saved determinants 436
--------------------------------------------------------------------------------
* Number of unique beta determinants 193
* Number of unique alpha determinants 193
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.295451 s ] [ CPU TIME: 717.916340 s ] <<<<< ..
* Number of generators 436
.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.295760 s ] [ CPU TIME: 717.938051 s ] <<<<< ..
* Number of selectors 436
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7916738879288
.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.300363 s ] [ CPU TIME: 718.254431 s ] <<<<< ..
* Number of generators 436
.. >>>>> [ RES MEM : 1.291817 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.300660 s ] [ CPU TIME: 718.275217 s ] <<<<< ..
* Number of selectors 436
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 436
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8192128390073777E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
316 -154.2146238851 0.332E-02 1.2681670307 0.1554553583 1.0090
429 -154.2165201838 0.00 1.2696224691 0.1564729813 1.3001
========== ================= =========== =============== =============== =================
n_d = 436
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.292332 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.619353 s ] [ CPU TIME: 808.583051 s ] <<<<< ..
* Number of generators 436
.. >>>>> [ RES MEM : 1.292332 GB ] [ VIRT MEM : 8.189232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.619657 s ] [ CPU TIME: 808.605751 s ] <<<<< ..
* Number of selectors 436
* 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 0.3435808194847652
Summary at N_det = 436
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.79167389
# PT2 -0.42484630 0.00000000
# rPT2 -0.36736379 0.00000000
#
# E+PT2 -154.21652018 0.00000000
# E+rPT2 -154.15903768 0.00000000
# ============ =============================
N_det = 436
N_states = 1
N_sop = 119
* State 1
< S^2 > = 3.999816273031889E-018
E = -153.791673887929
Variance = 1.26962246912350
PT norm = 0.395566658460603
PT2 = -0.424846295905298
rPT2 = -0.367363788674927
E+PT2 = -154.216520183834 +/- 0.000000000000000E+000
E+rPT2 = -154.159037676604 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.112381125248
Vee = 149.904159550280
Vecp = 0.000000000000000E+000
T = 153.966728079995
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3937 -154.18139198
-0.4155 -154.18565481
-0.4306 -154.18834447
-0.4434 -154.18673538
-0.4651 -154.17599002
-0.3333 -153.58143479
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.731056 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.143089 s ] [ CPU TIME: 846.032105 s ] <<<<< ..
* Energy of state 1 -153.8351940702005
* S^2 of state 1 -0.2076360267709500E-17
* Saved determinants 874
--------------------------------------------------------------------------------
* Number of unique beta determinants 321
* Number of unique alpha determinants 321
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.731121 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.449651 s ] [ CPU TIME: 866.856127 s ] <<<<< ..
* Number of generators 870
.. >>>>> [ RES MEM : 1.731121 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.449942 s ] [ CPU TIME: 866.877921 s ] <<<<< ..
* Number of selectors 870
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8351940702005
.. >>>>> [ RES MEM : 1.731121 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.454870 s ] [ CPU TIME: 867.226379 s ] <<<<< ..
* Number of generators 870
.. >>>>> [ RES MEM : 1.731121 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.455155 s ] [ CPU TIME: 867.247150 s ] <<<<< ..
* Number of selectors 870
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 870
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1293574608862400E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
299 -154.1891856629 0.521E-02 1.1261827392 0.1224640519 1.0023
775 -154.1950885943 0.346E-02 1.1400712806 0.1248754708 2.0043
856 -154.1963787087 0.00 1.1426681205 0.1255026610 2.1476
========== ================= =========== =============== =============== =================
n_d = 874
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.731964 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.621070 s ] [ CPU TIME: 1013.997256 s ] <<<<< ..
* Number of generators 870
.. >>>>> [ RES MEM : 1.731964 GB ] [ VIRT MEM : 8.751862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.621351 s ] [ CPU TIME: 1014.017964 s ] <<<<< ..
* Number of selectors 870
* 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 0.4235648451655603
Summary at N_det = 874
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.83519407
# PT2 -0.36118464 0.00000000
# rPT2 -0.32090963 0.00000000
#
# E+PT2 -154.19637871 0.00000000
# E+rPT2 -154.15610370 0.00000000
# ============ =============================
N_det = 874
N_states = 1
N_sop = 223
* State 1
< S^2 > = -2.076360267709500E-018
E = -153.835194070201
Variance = 1.14266812049323
PT norm = 0.354263547432845
PT2 = -0.361184638462888
rPT2 = -0.320909626396829
E+PT2 = -154.196378708663 +/- 0.000000000000000E+000
E+rPT2 = -154.156103696597 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.143004675482
Vee = 149.853479744791
Vecp = 0.000000000000000E+000
T = 154.004511253446
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3674 -154.13583549
-0.3937 -154.14905727
-0.4155 -154.15838375
-0.4306 -154.16432803
-0.4434 -154.16698175
-0.4651 -154.16477926
-0.3333 -153.83191608
=========== ===================
* Number of unique alpha determinants 512
* Number of unique beta determinants 512
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.300278 GB ] [ VIRT MEM : 8.319019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.764286 s ] [ CPU TIME: 1023.958228 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.300278 GB ] [ VIRT MEM : 8.319019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.765138 s ] [ CPU TIME: 1024.018100 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.300278 GB ] [ VIRT MEM : 8.319019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.765803 s ] [ CPU TIME: 1024.064223 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.300278 GB ] [ VIRT MEM : 8.319019 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16.766081 s ] [ CPU TIME: 1024.084050 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1753
* Number of threads for diagonalization 72
* Memory(Gb) 0.3961939364671707E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8352951196 0.000070 0.231E-01
2 -153.8837988131 0.000016 0.833E-02
3 -153.8862200140 0.000037 0.927E-03
4 -153.8874482352 0.000025 0.205E-03
5 -153.8877242837 0.000003 0.111E-04
6 -153.8877398626 0.000000 0.596E-06
7 -153.8877407200 0.000000 0.305E-07
8 -153.8877407631 0.000000 0.741E-09
9 -153.8877407644 0.000000 0.234E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.302956 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.000926 s ] [ CPU TIME: 1040.486077 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.302956 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.001227 s ] [ CPU TIME: 1040.508061 s ] <<<<< ..
* Energy of state 1 -153.8877407643717
* S^2 of state 1 0.3334665836330360E-10
* Saved determinants 1753
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.302986 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.170002 s ] [ CPU TIME: 1051.092841 s ] <<<<< ..
* Number of generators 1749
.. >>>>> [ RES MEM : 1.302986 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.170295 s ] [ CPU TIME: 1051.113995 s ] <<<<< ..
* Number of selectors 1749
* Number of comb teeth 61
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8877407643717
.. >>>>> [ RES MEM : 1.302986 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.181100 s ] [ CPU TIME: 1051.867803 s ] <<<<< ..
* Number of generators 1749
.. >>>>> [ RES MEM : 1.302986 GB ] [ VIRT MEM : 8.322929 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.181387 s ] [ CPU TIME: 1051.888568 s ] <<<<< ..
* Number of selectors 1749
* Number of comb teeth 61
* pt2_n_tasks_max 1
* Number of tasks 1749
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2245747756212950E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1781429676 0.370E-03 0.9967817982 0.0921082497 1.4826
========== ================= =========== =============== =============== =================
n_d = 1753
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.302807 GB ] [ VIRT MEM : 8.316174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.868730 s ] [ CPU TIME: 1168.758036 s ] <<<<< ..
* Number of generators 1749
.. >>>>> [ RES MEM : 1.302807 GB ] [ VIRT MEM : 8.316174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.869108 s ] [ CPU TIME: 1168.786278 s ] <<<<< ..
* Number of selectors 1749
* Number of comb teeth 61
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5200385730238067
Summary at N_det = 1753
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.88774076
# PT2 -0.29065658 0.00024071
# rPT2 -0.26612925 0.00022040
#
# E+PT2 -154.17839734 0.00024071
# E+rPT2 -154.15387002 0.00022040
# ============ =============================
N_det = 1753
N_states = 1
N_sop = 414
* State 1
< S^2 > = 3.334665836330360E-011
E = -153.887740764372
Variance = 0.997969464144513
PT norm = 0.303583917361880
PT2 = -0.290656577145141
rPT2 = -0.266129254773933
E+PT2 = -154.178397341517 +/- 2.407106220068819E-004
E+rPT2 = -154.153870019146 +/- 2.203980349595618E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.197633975651
Vee = 149.803928822434
Vecp = 0.000000000000000E+000
T = 154.056144781801
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3209 -154.14301856
-0.3674 -154.14019426
-0.3937 -154.14505238
-0.4155 -154.15011307
-0.4306 -154.15410026
-0.4434 -154.15650431
-0.4651 -154.15651877
=========== ===================
* Number of unique alpha determinants 895
* Number of unique beta determinants 895
.. >>>>> [ RES MEM : 1.303761 GB ] [ VIRT MEM : 8.316174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.003034 s ] [ CPU TIME: 1178.342233 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3510
* Number of threads for diagonalization 72
* Memory(Gb) 0.7423520088195801E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8878097880 0.000045 0.208E-01
2 -153.9403918634 0.000014 0.350E-02
3 -153.9417025998 0.000004 0.373E-03
4 -153.9421388374 0.000001 0.842E-04
5 -153.9422386467 0.000001 0.637E-05
6 -153.9422467495 0.000000 0.191E-06
7 -153.9422470787 0.000000 0.795E-08
8 -153.9422470926 0.000000 0.276E-09
9 -153.9422470931 -0.000000 0.835E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.302708 GB ] [ VIRT MEM : 8.313633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.080882 s ] [ CPU TIME: 1183.869640 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.301659 GB ] [ VIRT MEM : 8.312057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.081351 s ] [ CPU TIME: 1183.904090 s ] <<<<< ..
* Energy of state 1 -153.9422470930586
* S^2 of state 1 -0.1528006406399322E-10
* Saved determinants 3510
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.301659 GB ] [ VIRT MEM : 8.312057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.269419 s ] [ CPU TIME: 1194.610283 s ] <<<<< ..
* Number of generators 3505
.. >>>>> [ RES MEM : 1.301659 GB ] [ VIRT MEM : 8.312057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.269726 s ] [ CPU TIME: 1194.632586 s ] <<<<< ..
* Number of selectors 3505
* Number of comb teeth 77
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9422470930586
.. >>>>> [ RES MEM : 1.302948 GB ] [ VIRT MEM : 8.313068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.278958 s ] [ CPU TIME: 1195.284383 s ] <<<<< ..
* Number of generators 3505
.. >>>>> [ RES MEM : 1.302948 GB ] [ VIRT MEM : 8.313068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.279245 s ] [ CPU TIME: 1195.305413 s ] <<<<< ..
* Number of selectors 3505
* Number of comb teeth 77
* pt2_n_tasks_max 1
* Number of tasks 3505
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4148698356002569E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1700682434 0.783E-03 0.8489965438 0.0662355587 2.8614
33 -154.1698606731 0.714E-04 0.8479463622 0.0662005368 3.8666
========== ================= =========== =============== =============== =================
n_d = 3510
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.322750 GB ] [ VIRT MEM : 8.331112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.395338 s ] [ CPU TIME: 1478.565828 s ] <<<<< ..
* Number of generators 3505
.. >>>>> [ RES MEM : 1.322750 GB ] [ VIRT MEM : 8.331112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.395648 s ] [ CPU TIME: 1478.588223 s ] <<<<< ..
* Number of selectors 3505
* Number of comb teeth 77
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6162122059466137
Summary at N_det = 3510
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.94224709
# PT2 -0.22767624 0.00008249
# rPT2 -0.21353773 0.00007737
#
# E+PT2 -154.16992333 0.00008249
# E+rPT2 -154.15578482 0.00007737
# ============ =============================
N_det = 3510
N_states = 1
N_sop = 774
* State 1
< S^2 > = -1.528006406399322E-011
E = -153.942247093059
Variance = 0.848323750171601
PT norm = 0.257314681585417
PT2 = -0.227676241058884
rPT2 = -0.213537727598464
E+PT2 = -154.169923334117 +/- 8.249272734268842E-005
E+rPT2 = -154.155784820657 +/- 7.736999459509465E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.199046734095
Vee = 149.721140900146
Vecp = 0.000000000000000E+000
T = 154.085839133846
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2661 -154.16355950
-0.3209 -154.15439038
-0.3674 -154.14954724
-0.3937 -154.15059908
-0.4155 -154.15276446
-0.4306 -154.15483991
-0.4434 -154.15621345
=========== ===================
* Number of unique alpha determinants 1542
* Number of unique beta determinants 1542
.. >>>>> [ RES MEM : 1.322380 GB ] [ VIRT MEM : 8.330101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.477175 s ] [ CPU TIME: 1484.275722 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 7025
* Number of threads for diagonalization 72
* Memory(Gb) 0.1399646326899529E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9422983937 0.000029 0.178E-01
2 -153.9937351558 0.000005 0.210E-02
3 -153.9948883544 0.000001 0.241E-03
4 -153.9951602411 0.000002 0.220E-04
5 -153.9951996543 0.000000 0.283E-05
6 -153.9952031617 0.000000 0.167E-06
7 -153.9952034247 0.000000 0.861E-08
8 -153.9952034396 0.000000 0.371E-09
9 -153.9952034402 0.000000 0.164E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.323807 GB ] [ VIRT MEM : 8.330856 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.587191 s ] [ CPU TIME: 1492.066087 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.320652 GB ] [ VIRT MEM : 8.326134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.587972 s ] [ CPU TIME: 1492.122149 s ] <<<<< ..
* Energy of state 1 -153.9952034402280
* S^2 of state 1 0.1396704528390106E-10
* Saved determinants 7025
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.321926 GB ] [ VIRT MEM : 8.326134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.805306 s ] [ CPU TIME: 1502.159211 s ] <<<<< ..
* Number of generators 7020
.. >>>>> [ RES MEM : 1.321926 GB ] [ VIRT MEM : 8.326134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.805632 s ] [ CPU TIME: 1502.182640 s ] <<<<< ..
* Number of selectors 7020
* Number of comb teeth 90
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9952034402280
.. >>>>> [ RES MEM : 1.319851 GB ] [ VIRT MEM : 8.325348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.814453 s ] [ CPU TIME: 1502.806184 s ] <<<<< ..
* Number of generators 7020
.. >>>>> [ RES MEM : 1.319851 GB ] [ VIRT MEM : 8.325348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.814761 s ] [ CPU TIME: 1502.828238 s ] <<<<< ..
* Number of selectors 7020
* Number of comb teeth 90
* pt2_n_tasks_max 1
* Number of tasks 7020
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7955631390213966E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1669686755 0.830E-03 0.6959789461 0.0459042549 5.7940
45 -154.1662392843 0.714E-04 0.6915209763 0.0457773967 6.8284
========== ================= =========== =============== =============== =================
n_d = 7025
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.339161 GB ] [ VIRT MEM : 8.334869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.042327 s ] [ CPU TIME: 2002.029590 s ] <<<<< ..
* Number of generators 7020
.. >>>>> [ RES MEM : 1.339161 GB ] [ VIRT MEM : 8.334869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.042637 s ] [ CPU TIME: 2002.052202 s ] <<<<< ..
* Number of selectors 7020
* 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 0.7075758652334421
Summary at N_det = 7025
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.99520344
# PT2 -0.17106945 0.00007185
# rPT2 -0.16358040 0.00006871
#
# E+PT2 -154.16627289 0.00007185
# E+rPT2 -154.15878384 0.00006871
# ============ =============================
N_det = 7025
N_states = 1
N_sop = 1495
* State 1
< S^2 > = 1.396704528390106E-011
E = -153.995203440228
Variance = 0.691748070012665
PT norm = 0.213967432793791
PT2 = -0.171069451048039
rPT2 = -0.163580402854107
E+PT2 = -154.166272891276 +/- 7.185049101561048E-005
E+rPT2 = -154.158783843082 +/- 6.870503291846354E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.179767005996
Vee = 149.624298953991
Vecp = 0.000000000000000E+000
T = 154.110445004733
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2135 -154.16860385
-0.2661 -154.16639870
-0.3209 -154.16059871
-0.3674 -154.15633049
-0.3937 -154.15601090
-0.4155 -154.15680477
-0.4306 -154.15781802
=========== ===================
* Number of unique alpha determinants 2779
* Number of unique beta determinants 2779
.. >>>>> [ RES MEM : 1.321117 GB ] [ VIRT MEM : 8.316372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.208044 s ] [ CPU TIME: 2013.590359 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 14053
* Number of threads for diagonalization 72
* Memory(Gb) 0.2697131037712097E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9952092867 0.000003 0.131E-01
2 -154.0377840751 0.000002 0.559E-03
3 -154.0386022631 0.000000 0.121E-03
4 -154.0386885078 0.000000 0.449E-05
5 -154.0386961603 0.000000 0.283E-06
6 -154.0386966373 0.000000 0.203E-07
7 -154.0386966747 0.000000 0.136E-08
8 -154.0386966775 0.000000 0.876E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.337875 GB ] [ VIRT MEM : 8.336010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.462891 s ] [ CPU TIME: 2031.792190 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.332287 GB ] [ VIRT MEM : 8.326572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.464078 s ] [ CPU TIME: 2031.878142 s ] <<<<< ..
* Energy of state 1 -154.0386966775264
* S^2 of state 1 0.1142489002048415E-10
* Saved determinants 14053
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.335018 GB ] [ VIRT MEM : 8.326572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.870314 s ] [ CPU TIME: 2051.568184 s ] <<<<< ..
* Number of generators 14007
.. >>>>> [ RES MEM : 1.335018 GB ] [ VIRT MEM : 8.326572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.870652 s ] [ CPU TIME: 2051.592698 s ] <<<<< ..
* Number of selectors 14007
* Number of comb teeth 99
* pt2_n_tasks_max 2
* PT2 Energy denominator -154.0386966775264
.. >>>>> [ RES MEM : 1.329475 GB ] [ VIRT MEM : 8.320282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.881714 s ] [ CPU TIME: 2052.375736 s ] <<<<< ..
* Number of generators 14007
.. >>>>> [ RES MEM : 1.329475 GB ] [ VIRT MEM : 8.320282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.882027 s ] [ CPU TIME: 2052.398607 s ] <<<<< ..
* Number of selectors 14007
* Number of comb teeth 99
* pt2_n_tasks_max 2
* Number of tasks 14312
* Number of fragmented tasks 305
* Number of threads for PT2 72
* Memory (Gb) 0.1557084727659822
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1665940548 0.140E-02 0.5554605212 0.0319352909 5.5285
23 -154.1668697527 0.254E-03 0.5557463539 0.0320328760 6.5871
========== ================= =========== =============== =============== =================
n_d = 14053
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.430252 GB ] [ VIRT MEM : 8.405472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.386424 s ] [ CPU TIME: 2579.394279 s ] <<<<< ..
* Number of generators 14007
.. >>>>> [ RES MEM : 1.430252 GB ] [ VIRT MEM : 8.405472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.386775 s ] [ CPU TIME: 2579.419921 s ] <<<<< ..
* Number of selectors 14007
* Number of comb teeth 99
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7797587528282715
Summary at N_det = 14053
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.03869668
# PT2 -0.12805263 0.00019005
# rPT2 -0.12408140 0.00018416
#
# E+PT2 -154.16674931 0.00019005
# E+rPT2 -154.16277808 0.00018416
# ============ =============================
N_det = 14053
N_states = 1
N_sop = 2893
* State 1
< S^2 > = 1.142489002048415E-011
E = -154.038696677526
Variance = 0.555229523588578
PT norm = 0.178899476644829
PT2 = -0.128052628039859
rPT2 = -0.124081400010443
E+PT2 = -154.166749305566 +/- 1.900503874965227E-004
E+rPT2 = -154.162778077537 +/- 1.841564559358785E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.199398100977
Vee = 149.574086368693
Vecp = 0.000000000000000E+000
T = 154.136795447713
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1636 -154.17532549
-0.2135 -154.17204469
-0.2661 -154.16961789
-0.3209 -154.16518391
-0.3674 -154.16152891
-0.3937 -154.16069627
-0.4155 -154.16083319
=========== ===================
* Number of unique alpha determinants 5399
* Number of unique beta determinants 5399
.. >>>>> [ RES MEM : 1.430653 GB ] [ VIRT MEM : 8.405472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.531778 s ] [ CPU TIME: 2589.589353 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 28107
* Number of threads for diagonalization 72
* Memory(Gb) 0.5334965884685516E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0387017057 0.000003 0.809E-02
2 -154.0655775036 0.000001 0.968E-03
3 -154.0664737702 0.000001 0.111E-03
4 -154.0667246103 0.000001 0.583E-04
5 -154.0668302257 0.000000 0.614E-05
6 -154.0668419445 0.000000 0.335E-06
7 -154.0668426341 0.000000 0.223E-07
8 -154.0668426853 0.000000 0.248E-08
9 -154.0668426910 0.000000 0.304E-09
10 -154.0668426918 0.000000 0.354E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.467197 GB ] [ VIRT MEM : 8.440632 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.205062 s ] [ CPU TIME: 2637.938899 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.440784 GB ] [ VIRT MEM : 8.408943 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.209100 s ] [ CPU TIME: 2638.229532 s ] <<<<< ..
* Energy of state 1 -154.0668426917702
* S^2 of state 1 0.1088126753143397E-10
* Saved determinants 28107
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.447334 GB ] [ VIRT MEM : 8.411572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.812594 s ] [ CPU TIME: 2666.257880 s ] <<<<< ..
* Number of generators 27990
.. >>>>> [ RES MEM : 1.447334 GB ] [ VIRT MEM : 8.411572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.812957 s ] [ CPU TIME: 2666.285029 s ] <<<<< ..
* Number of selectors 27990
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0668426917702
.. >>>>> [ RES MEM : 1.449478 GB ] [ VIRT MEM : 8.413254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.827098 s ] [ CPU TIME: 2667.299216 s ] <<<<< ..
* Number of generators 27990
.. >>>>> [ RES MEM : 1.449478 GB ] [ VIRT MEM : 8.413254 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.827451 s ] [ CPU TIME: 2667.325332 s ] <<<<< ..
* Number of selectors 27990
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 28676
* Number of fragmented tasks 343
* Number of threads for PT2 72
* Memory (Gb) 0.3079541448503733
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1717329497 0.384E-03 0.4804331310 0.0247711141 6.2576
14 -154.1711368292 0.335E-03 0.4759608005 0.0246971108 7.9387
19 -154.1713722082 0.261E-03 0.4772495387 0.0247371570 8.9523
24 -154.1712771462 0.238E-03 0.4768813512 0.0247103938 9.9553
29 -154.1713810949 0.232E-03 0.4772367659 0.0247376945 11.0298
33 -154.1714195509 0.210E-03 0.4773119840 0.0247493975 12.0581
40 -154.1713461927 0.175E-03 0.4769979674 0.0247331604 13.2501
42 -154.1712937519 0.173E-03 0.4765801711 0.0247278959 14.2972
========== ================= =========== =============== =============== =================
n_d = 28107
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.728153 GB ] [ VIRT MEM : 8.653763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.403273 s ] [ CPU TIME: 3698.531285 s ] <<<<< ..
* Number of generators 27990
.. >>>>> [ RES MEM : 1.728153 GB ] [ VIRT MEM : 8.653763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.403648 s ] [ CPU TIME: 3698.558529 s ] <<<<< ..
* Number of selectors 27990
* 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 0.8210497611493917
Summary at N_det = 28107
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.06684269
# PT2 -0.10440123 0.00015163
# rPT2 -0.10188281 0.00014798
#
# E+PT2 -154.17124393 0.00015163
# E+rPT2 -154.16872550 0.00014798
# ============ =============================
N_det = 28107
N_states = 1
N_sop = 5349
* State 1
< S^2 > = 1.088126753143397E-011
E = -154.066842691770
Variance = 0.476329838470310
PT norm = 0.157222194791161
PT2 = -0.104401234074128
rPT2 = -0.101882811348572
E+PT2 = -154.171243925844 +/- 1.516349928998317E-004
E+rPT2 = -154.168725503119 +/- 1.479771720369357E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.216449456312
Vee = 149.541648042645
Vecp = 0.000000000000000E+000
T = 154.158139114852
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1241 -154.19602185
-0.1636 -154.18344349
-0.2135 -154.17785581
-0.2661 -154.17446555
-0.3209 -154.17019289
-0.3674 -154.16669480
-0.3937 -154.16554664
=========== ===================
* Number of unique alpha determinants 10575
* Number of unique beta determinants 10575
.. >>>>> [ RES MEM : 1.731426 GB ] [ VIRT MEM : 8.653763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 55.630681 s ] [ CPU TIME: 3714.575434 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 56232
* Number of threads for diagonalization 72
* Memory(Gb) 0.1059398353099823
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0668428710 0.000000 0.506E-02
2 -154.0834374175 0.000001 0.194E-02
3 -154.0845753198 0.000001 0.347E-03
4 -154.0856464371 0.000002 0.521E-03
5 -154.0866335984 0.000001 0.752E-04
6 -154.0868115009 0.000000 0.952E-05
7 -154.0868331033 0.000000 0.102E-05
8 -154.0868353560 0.000000 0.108E-06
9 -154.0868356043 0.000000 0.120E-07
10 -154.0868356330 0.000000 0.123E-08
11 -154.0868356360 0.000000 0.120E-09
12 -154.0868356363 0.000000 0.101E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.793312 GB ] [ VIRT MEM : 8.720974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.779259 s ] [ CPU TIME: 3866.743034 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.735664 GB ] [ VIRT MEM : 8.657486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.786802 s ] [ CPU TIME: 3867.277945 s ] <<<<< ..
* Energy of state 1 -154.0868356362894
* S^2 of state 1 0.3043805658018403E-10
* Saved determinants 56232
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.738949 GB ] [ VIRT MEM : 8.658802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.944448 s ] [ CPU TIME: 3914.164152 s ] <<<<< ..
* Number of generators 55871
.. >>>>> [ RES MEM : 1.738949 GB ] [ VIRT MEM : 8.658802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.944889 s ] [ CPU TIME: 3914.195981 s ] <<<<< ..
* Number of selectors 55871
* Number of comb teeth 100
* pt2_n_tasks_max 6
* PT2 Energy denominator -154.0868356362894
.. >>>>> [ RES MEM : 1.740200 GB ] [ VIRT MEM : 8.658802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.969869 s ] [ CPU TIME: 3915.973959 s ] <<<<< ..
* Number of generators 55871
.. >>>>> [ RES MEM : 1.740200 GB ] [ VIRT MEM : 8.658802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.970268 s ] [ CPU TIME: 3916.003364 s ] <<<<< ..
* Number of selectors 55871
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 62077
* Number of fragmented tasks 4658
* Number of threads for PT2 72
* Memory (Gb) 0.6126635602489113
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1797932726 0.178E-02 0.4375747230 0.0212127886 4.8494
4 -154.1794374816 0.122E-02 0.4354414865 0.0211593668 6.2749
6 -154.1793969735 0.819E-03 0.4365488081 0.0211049182 7.3481
8 -154.1797833548 0.621E-03 0.4381674476 0.0211999564 8.3949
10 -154.1802488093 0.514E-03 0.4401429409 0.0213058259 9.4592
14 -154.1807930076 0.446E-03 0.4425112838 0.0214306476 10.7799
18 -154.1808757373 0.413E-03 0.4431118908 0.0214380659 11.9029
20 -154.1807982794 0.388E-03 0.4431114700 0.0214099013 12.9683
24 -154.1806043794 0.343E-03 0.4426224371 0.0213538762 13.9689
27 -154.1806947125 0.317E-03 0.4431101566 0.0213739687 15.2969
30 -154.1807287584 0.296E-03 0.4435354736 0.0213678364 16.7570
34 -154.1806143875 0.265E-03 0.4429170545 0.0213444612 18.4062
41 -154.1805383268 0.229E-03 0.4421974672 0.0213411859 19.5651
43 -154.1805646617 0.202E-03 0.4422918923 0.0213473033 21.1449
51 -154.1806707625 0.176E-03 0.4428090655 0.0213677951 22.1615
60 -154.1806552562 0.175E-03 0.4427024301 0.0213656952 23.3506
========== ================= =========== =============== =============== =================
n_d = 56232
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.210072 GB ] [ VIRT MEM : 9.051395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.266368 s ] [ CPU TIME: 5637.541351 s ] <<<<< ..
* Number of generators 55871
.. >>>>> [ RES MEM : 2.210072 GB ] [ VIRT MEM : 9.051395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.266792 s ] [ CPU TIME: 5637.571701 s ] <<<<< ..
* Number of selectors 55871
* 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 0.8414240564000990
Summary at N_det = 56232
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08683564
# PT2 -0.09382782 0.00016623
# rPT2 -0.09186477 0.00016275
#
# E+PT2 -154.18066345 0.00016623
# E+rPT2 -154.17870041 0.00016275
# ============ =============================
N_det = 56232
N_states = 1
N_sop = 9380
* State 1
< S^2 > = 3.043805658018403E-011
E = -154.086835636289
Variance = 0.442734197261754
PT norm = 0.146180842479505
PT2 = -9.382781524903398E-002
rPT2 = -9.186477175838027E-002
E+PT2 = -154.180663451538 +/- 1.662286106761022E-004
E+rPT2 = -154.178700408048 +/- 1.627508147657739E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.232070523984
Vee = 149.521947901696
Vecp = 0.000000000000000E+000
T = 154.173467378954
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1019 -154.27016964
-0.1241 -154.21845326
-0.1636 -154.19643450
-0.2135 -154.18710168
-0.2661 -154.18199181
-0.3209 -154.17708784
-0.3674 -154.17329087
=========== ===================
* Number of unique beta determinants 20070
* Number of unique alpha determinants 20070
.. >>>>> [ RES MEM : 2.190388 GB ] [ VIRT MEM : 9.027275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.794137 s ] [ CPU TIME: 5675.015249 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 112465
* Number of threads for diagonalization 72
* Memory(Gb) 0.2085659317672253
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0868359349 0.000000 0.433E-02
2 -154.1015506378 0.000001 0.194E-02
3 -154.1027491885 0.000002 0.408E-03
4 -154.1044148348 0.000004 0.829E-03
5 -154.1066139259 0.000002 0.202E-03
6 -154.1070968932 0.000002 0.285E-04
7 -154.1071701314 0.000001 0.396E-05
8 -154.1071795213 0.000000 0.395E-06
9 -154.1071804987 0.000000 0.481E-07
10 -154.1071806087 0.000000 0.604E-08
11 -154.1071806221 0.000000 0.579E-09
12 -154.1071806235 0.000000 0.611E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.187222 GB ] [ VIRT MEM : 9.036751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.420718 s ] [ CPU TIME: 6073.258967 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.122086 GB ] [ VIRT MEM : 8.961060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 89.430087 s ] [ CPU TIME: 6073.933588 s ] <<<<< ..
* Energy of state 1 -154.1071806234623
* S^2 of state 1 0.3107797437536959E-10
* Saved determinants 112465
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.075493 GB ] [ VIRT MEM : 8.910763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.994969 s ] [ CPU TIME: 6127.903144 s ] <<<<< ..
* Number of generators 111130
.. >>>>> [ RES MEM : 2.075493 GB ] [ VIRT MEM : 8.910763 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.995561 s ] [ CPU TIME: 6127.945689 s ] <<<<< ..
* Number of selectors 111130
* Number of comb teeth 100
* pt2_n_tasks_max 12
* PT2 Energy denominator -154.1071806234623
.. >>>>> [ RES MEM : 2.066116 GB ] [ VIRT MEM : 8.900230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.067969 s ] [ CPU TIME: 6133.073412 s ] <<<<< ..
* Number of generators 111130
.. >>>>> [ RES MEM : 2.066116 GB ] [ VIRT MEM : 8.900230 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 91.068538 s ] [ CPU TIME: 6133.113558 s ] <<<<< ..
* Number of selectors 111130
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 126995
* Number of fragmented tasks 6038
* Number of threads for PT2 72
* Memory (Gb) 1.221885111555457
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1900833685 0.627E-03 0.4057110760 0.0180872804 7.3368
5 -154.1901531910 0.510E-03 0.4066545224 0.0180925544 10.3468
7 -154.1899464460 0.531E-03 0.4050851157 0.0180757970 12.2558
9 -154.1894541510 0.538E-03 0.4022543516 0.0179876379 13.5171
12 -154.1893283242 0.459E-03 0.4018180980 0.0179587103 14.8519
14 -154.1894815090 0.418E-03 0.4026510657 0.0179825611 15.8718
17 -154.1893948374 0.323E-03 0.4022723230 0.0179599459 17.2578
19 -154.1895657054 0.319E-03 0.4034108376 0.0179836483 18.3191
24 -154.1898482394 0.288E-03 0.4049140146 0.0180426985 20.1371
27 -154.1897872530 0.262E-03 0.4045906851 0.0180324957 21.7858
29 -154.1897468163 0.245E-03 0.4043699798 0.0180222652 23.1089
32 -154.1897662741 0.237E-03 0.4041727503 0.0180372752 24.4688
34 -154.1897447747 0.218E-03 0.4041428697 0.0180295733 25.8708
35 -154.1897149551 0.213E-03 0.4039112697 0.0180258015 27.0998
42 -154.1897395606 0.191E-03 0.4044371159 0.0180152211 28.3588
43 -154.1897493365 0.186E-03 0.4044342434 0.0180186302 30.5498
49 -154.1898334217 0.181E-03 0.4047155688 0.0180411931 31.9710
58 -154.1897998857 0.159E-03 0.4044433679 0.0180394793 34.4668
68 -154.1897993433 0.139E-03 0.4043049930 0.0180437019 35.8279
77 -154.1897717259 0.123E-03 0.4042466623 0.0180355000 36.9228
========== ================= =========== =============== =============== =================
n_d = 112465
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.675106 GB ] [ VIRT MEM : 9.360355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.927294 s ] [ CPU TIME: 8812.171095 s ] <<<<< ..
* Number of generators 111130
.. >>>>> [ RES MEM : 2.675106 GB ] [ VIRT MEM : 9.360355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128.927851 s ] [ CPU TIME: 8812.211295 s ] <<<<< ..
* Number of selectors 111130
* Number of comb teeth 100
* pt2_n_tasks_max 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8622366233431915
Summary at N_det = 112465
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10718062
# PT2 -0.08259524 0.00012000
# rPT2 -0.08113204 0.00011787
#
# E+PT2 -154.18977586 0.00012000
# E+rPT2 -154.18831267 0.00011787
# ============ =============================
N_det = 112465
N_states = 1
N_sop = 15842
* State 1
< S^2 > = 3.107797437536959E-011
E = -154.107180623462
Variance = 0.404318495248407
PT norm = 0.134293609009869
PT2 = -8.259524001958296E-002
rPT2 = -8.113204202449660E-002
E+PT2 = -154.189775863482 +/- 1.200005729011971E-004
E+rPT2 = -154.188312665487 +/- 1.178747288739067E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.256642881304
Vee = 149.507318798081
Vecp = 0.000000000000000E+000
T = 154.192323852715
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0919 -154.26097471
-0.1019 -154.26501551
-0.1241 -154.23294394
-0.1636 -154.20830666
-0.2135 -154.19636218
-0.2661 -154.18982408
-0.3209 -154.18428660
=========== ===================
* Number of unique beta determinants 36698
* Number of unique alpha determinants 36698
.. >>>>> [ RES MEM : 2.655392 GB ] [ VIRT MEM : 9.337147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.094107 s ] [ CPU TIME: 8894.912960 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 224943
* Number of threads for diagonalization 72
* Memory(Gb) 0.4068563245236874
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1071807110 0.000000 0.318E-02
2 -154.1182812072 0.000001 0.415E-03
3 -154.1187094724 0.000001 0.941E-04
4 -154.1188971346 0.000001 0.594E-04
5 -154.1191598122 0.000002 0.556E-04
6 -154.1193003363 0.000002 0.116E-04
7 -154.1193250298 0.000001 0.157E-05
8 -154.1193285959 0.000000 0.193E-06
9 -154.1193290564 0.000000 0.218E-07
10 -154.1193291073 0.000000 0.319E-08
11 -154.1193291149 0.000000 0.430E-09
12 -154.1193291160 0.000000 0.599E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.930225 GB ] [ VIRT MEM : 9.633011 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.004768 s ] [ CPU TIME: 9712.361549 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.799728 GB ] [ VIRT MEM : 9.482124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 142.022168 s ] [ CPU TIME: 9713.611752 s ] <<<<< ..
* Energy of state 1 -154.1193291159677
* S^2 of state 1 0.5794494595569470E-10
* Saved determinants 224943
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.701698 GB ] [ VIRT MEM : 9.381535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.992623 s ] [ CPU TIME: 9786.522062 s ] <<<<< ..
* Number of generators 222155
.. >>>>> [ RES MEM : 2.701698 GB ] [ VIRT MEM : 9.381535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.993504 s ] [ CPU TIME: 9786.585314 s ] <<<<< ..
* Number of selectors 222155
* Number of comb teeth 100
* pt2_n_tasks_max 23
* PT2 Energy denominator -154.1193291159677
.. >>>>> [ RES MEM : 2.714775 GB ] [ VIRT MEM : 9.395531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.094675 s ] [ CPU TIME: 9793.851399 s ] <<<<< ..
* Number of generators 222155
.. >>>>> [ RES MEM : 2.714775 GB ] [ VIRT MEM : 9.395531 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145.095448 s ] [ CPU TIME: 9793.907910 s ] <<<<< ..
* Number of selectors 222155
* Number of comb teeth 100
* pt2_n_tasks_max 23
* Number of tasks 250381
* Number of fragmented tasks 6679
* Number of threads for PT2 72
* Memory (Gb) 2.440434809215367
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1913999983 0.506E-03 0.3683252412 0.0149923797 13.1904
4 -154.1913246272 0.341E-03 0.3668587555 0.0150115967 14.9202
5 -154.1913925563 0.284E-03 0.3674210784 0.0150090884 18.6344
8 -154.1918350802 0.353E-03 0.3696347891 0.0151042495 20.2928
10 -154.1912848483 0.486E-03 0.3656430780 0.0150409049 21.6534
11 -154.1915021030 0.458E-03 0.3668530514 0.0150790829 23.2004
14 -154.1916022740 0.362E-03 0.3670807528 0.0151051841 24.2867
15 -154.1916449347 0.328E-03 0.3673732145 0.0151118701 26.0284
18 -154.1915885152 0.294E-03 0.3668328413 0.0151054334 27.0714
19 -154.1915605622 0.262E-03 0.3670188187 0.0150899887 29.6983
23 -154.1915362093 0.218E-03 0.3671807964 0.0150740853 31.8314
25 -154.1914424688 0.212E-03 0.3666496478 0.0150562797 34.0294
29 -154.1913564348 0.204E-03 0.3663304216 0.0150359121 36.6760
30 -154.1913778517 0.198E-03 0.3663343686 0.0150441768 38.5324
32 -154.1914256233 0.208E-03 0.3665546520 0.0150544645 40.1085
35 -154.1914198726 0.192E-03 0.3665478471 0.0150530519 41.4654
38 -154.1914198166 0.206E-03 0.3667067349 0.0150476584 42.9884
42 -154.1913993276 0.202E-03 0.3667433661 0.0150389621 44.6847
44 -154.1914425991 0.203E-03 0.3668850601 0.0150496670 46.4376
47 -154.1914521739 0.180E-03 0.3670069700 0.0150493575 47.4964
50 -154.1914965693 0.166E-03 0.3671553591 0.0150598330 49.1694
54 -154.1915330429 0.159E-03 0.3675622897 0.0150604444 50.8656
60 -154.1914295330 0.155E-03 0.3669129425 0.0150448030 52.1749
62 -154.1914336161 0.147E-03 0.3669511072 0.0150442943 53.7149
68 -154.1914747838 0.140E-03 0.3671489599 0.0150525546 54.7204
75 -154.1913760940 0.135E-03 0.3666413385 0.0150324764 56.5610
77 -154.1914137177 0.134E-03 0.3668918872 0.0150381167 58.3758
84 -154.1914892908 0.126E-03 0.3674584831 0.0150470425 61.1588
87 -154.1914409029 0.127E-03 0.3671772136 0.0150384800 64.0147
========== ================= =========== =============== =============== =================
n_d = 224943
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.216496 GB ] [ VIRT MEM : 9.733131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.910294 s ] [ CPU TIME: 14384.654983 s ] <<<<< ..
* Number of generators 222155
.. >>>>> [ RES MEM : 3.216496 GB ] [ VIRT MEM : 9.733131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.911110 s ] [ CPU TIME: 14384.713314 s ] <<<<< ..
* Number of selectors 222155
* Number of comb teeth 100
* pt2_n_tasks_max 23
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8797632413740614
Summary at N_det = 224943
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11932912
# PT2 -0.07212877 0.00012388
# rPT2 -0.07105986 0.00012204
#
# E+PT2 -154.19145789 0.00012388
# E+rPT2 -154.19038898 0.00012204
# ============ =============================
N_det = 224943
N_states = 1
N_sop = 25260
* State 1
< S^2 > = 5.794494595569470E-011
E = -154.119329115968
Variance = 0.367253719145161
PT norm = 0.122647708318843
PT2 = -7.212877481572545E-002
rPT2 = -7.105985969339432E-002
E+PT2 = -154.191457890783 +/- 1.238767757589987E-004
E+rPT2 = -154.190388975661 +/- 1.220409791680721E-004
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.257406881039
Vee = 149.481149215791
Vecp = 0.000000000000000E+000
T = 154.207108942236
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0811 -154.20503747
-0.0919 -154.23180220
-0.1019 -154.24410188
-0.1241 -154.23143435
-0.1636 -154.21262697
-0.2135 -154.20119285
-0.2661 -154.19449604
=========== ===================
* Number of unique beta determinants 64637
* Number of unique alpha determinants 64637
.. >>>>> [ RES MEM : 3.329834 GB ] [ VIRT MEM : 9.838608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 212.714049 s ] [ CPU TIME: 14584.860335 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 449887
* Number of threads for diagonalization 72
* Memory(Gb) 0.7877139523625374
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1193291408 0.000000 0.182E-02
2 -154.1259612039 0.000001 0.205E-03
3 -154.1261537361 0.000000 0.287E-04
4 -154.1262009805 0.000000 0.319E-05
5 -154.1262100111 0.000001 0.894E-06
6 -154.1262142265 0.000001 0.997E-06
7 -154.1262174604 0.000001 0.317E-06
8 -154.1262181675 0.000000 0.545E-07
9 -154.1262182707 0.000000 0.624E-08
10 -154.1262182857 0.000000 0.870E-09
11 -154.1262182877 0.000000 0.975E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.505653 GB ] [ VIRT MEM : 10.073483 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.990168 s ] [ CPU TIME: 16335.089870 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.063377 GB ] [ VIRT MEM : 9.570541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 239.046065 s ] [ CPU TIME: 16339.105227 s ] <<<<< ..
* Energy of state 1 -154.1262182876796
* S^2 of state 1 0.1329188318548111E-09
* Saved determinants 449887
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.062561 GB ] [ VIRT MEM : 9.568806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.650129 s ] [ CPU TIME: 16448.942860 s ] <<<<< ..
* Number of generators 443552
.. >>>>> [ RES MEM : 3.062561 GB ] [ VIRT MEM : 9.568806 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.651419 s ] [ CPU TIME: 16449.036069 s ] <<<<< ..
* Number of selectors 443552
* Number of comb teeth 100
* pt2_n_tasks_max 45
* PT2 Energy denominator -154.1262182876796
.. >>>>> [ RES MEM : 3.122227 GB ] [ VIRT MEM : 9.629143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.866092 s ] [ CPU TIME: 16464.453274 s ] <<<<< ..
* Number of generators 443552
.. >>>>> [ RES MEM : 3.122227 GB ] [ VIRT MEM : 9.629143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 244.867360 s ] [ CPU TIME: 16464.545068 s ] <<<<< ..
* Number of selectors 443552
* Number of comb teeth 100
* pt2_n_tasks_max 45
* Number of tasks 496238
* Number of fragmented tasks 7074
* Number of threads for PT2 72
* Memory (Gb) 4.877386879324913
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1908904391 0.456E-03 0.3361592863 0.0131548386 27.0535
5 -154.1907657784 0.475E-03 0.3375717975 0.0130532834 30.2739
6 -154.1909757571 0.457E-03 0.3385793370 0.0131043530 33.0974
8 -154.1912062477 0.381E-03 0.3391502793 0.0131684630 34.9295
9 -154.1913611598 0.386E-03 0.3401251638 0.0131902957 37.6072
11 -154.1916878852 0.358E-03 0.3420204873 0.0132514463 39.3545
13 -154.1918709357 0.357E-03 0.3426179151 0.0133018950 43.7445
14 -154.1920829273 0.394E-03 0.3439599381 0.0133367770 45.1141
17 -154.1922615533 0.334E-03 0.3448921646 0.0133701199 46.6445
18 -154.1921738826 0.327E-03 0.3445879073 0.0133481149 48.7889
20 -154.1920316404 0.324E-03 0.3439483954 0.0133151028 51.2385
23 -154.1920087551 0.288E-03 0.3440050139 0.0133072644 52.5269
24 -154.1920961864 0.290E-03 0.3443200821 0.0133305964 54.3885
27 -154.1921337745 0.262E-03 0.3443306806 0.0133437883 60.9975
28 -154.1921056305 0.262E-03 0.3442132830 0.0133372325 64.7638
30 -154.1922917361 0.282E-03 0.3451544679 0.0133744734 67.1878
34 -154.1922162628 0.269E-03 0.3445124345 0.0133681884 69.2295
36 -154.1922657047 0.274E-03 0.3448199791 0.0133755534 70.6736
41 -154.1923439945 0.255E-03 0.3453418484 0.0133864853 76.3215
45 -154.1922232203 0.233E-03 0.3447422787 0.0133622141 79.1786
49 -154.1922153918 0.247E-03 0.3446305955 0.0133630378 80.4387
52 -154.1922155925 0.246E-03 0.3446415367 0.0133633861 82.4625
53 -154.1922132567 0.242E-03 0.3446191294 0.0133632491 84.2246
55 -154.1922790900 0.238E-03 0.3450183174 0.0133756014 85.8906
60 -154.1922943212 0.220E-03 0.3450690682 0.0133788239 87.5743
62 -154.1922833152 0.216E-03 0.3449409557 0.0133790854 88.9165
63 -154.1922893666 0.214E-03 0.3448894066 0.0133830956 90.5345
67 -154.1922441848 0.198E-03 0.3447686422 0.0133702041 91.5825
71 -154.1922323436 0.192E-03 0.3446370617 0.0133697917 92.7147
73 -154.1922478564 0.194E-03 0.3446297093 0.0133760035 94.5165
76 -154.1923698504 0.202E-03 0.3453357424 0.0133978750 96.1435
80 -154.1923645838 0.198E-03 0.3452678718 0.0133980261 97.4857
82 -154.1923184878 0.196E-03 0.3449926044 0.0133898845 98.8705
85 -154.1922991491 0.182E-03 0.3449089361 0.0133849194 101.2122
87 -154.1922817354 0.179E-03 0.3448408314 0.0133808167 103.1715
96 -154.1922410573 0.164E-03 0.3445678733 0.0133748957 104.8975
100 -154.1922632749 0.159E-03 0.3448017644 0.0133755736 106.1025
101 -154.1922618447 0.158E-03 0.3448173178 0.0133747818 107.1615
104 -154.1922065624 0.158E-03 0.3445498299 0.0133631556 108.7381
109 -154.1921690420 0.158E-03 0.3443301896 0.0133565668 110.1637
111 -154.1922087833 0.160E-03 0.3445422785 0.0133642482 111.8245
114 -154.1922306008 0.156E-03 0.3446687101 0.0133679667 114.0145
115 -154.1922709441 0.152E-03 0.3449150857 0.0133743286 115.2195
124 -154.1922593105 0.138E-03 0.3449754793 0.0133683397 118.2625
126 -154.1922628576 0.134E-03 0.3449122897 0.0133717906 121.1295
137 -154.1922266122 0.119E-03 0.3447568364 0.0133634760 124.5765
138 -154.1922231370 0.118E-03 0.3447516350 0.0133624343 126.1866
148 -154.1923044650 0.113E-03 0.3451963186 0.0133773183 129.9376
154 -154.1922430628 0.108E-03 0.3449016429 0.0133636302 131.3518
159 -154.1922981490 0.108E-03 0.3452428157 0.0133727993 134.2795
165 -154.1923088447 0.105E-03 0.3452479058 0.0133761737 136.2493
175 -154.1922679278 0.975E-04 0.3450897162 0.0133661618 139.8614
176 -154.1922571568 0.975E-04 0.3450173376 0.0133645003 140.9923
========== ================= =========== =============== =============== =================
n_d = 449887
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.561096 GB ] [ VIRT MEM : 10.017490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.489488 s ] [ CPU TIME: 26574.945370 s ] <<<<< ..
* Number of generators 443552
.. >>>>> [ RES MEM : 3.561096 GB ] [ VIRT MEM : 10.017490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 387.490714 s ] [ CPU TIME: 26575.035019 s ] <<<<< ..
* Number of selectors 443552
* Number of comb teeth 100
* pt2_n_tasks_max 45
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8899350286202484
Summary at N_det = 449887
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12621829
# PT2 -0.06602755 0.00009713
# rPT2 -0.06515688 0.00009585
#
# E+PT2 -154.19224583 0.00009713
# E+rPT2 -154.19137517 0.00009585
# ============ =============================
N_det = 449887
N_states = 1
N_sop = 38709
* State 1
< S^2 > = 1.329188318548111E-010
E = -154.126218287680
Variance = 0.344949568517579
PT norm = 0.115596514635187
PT2 = -6.602754700526553E-002
rPT2 = -6.515688460352129E-002
E+PT2 = -154.192245834685 +/- 9.712795305342782E-005
E+rPT2 = -154.191375172283 +/- 9.584718978540493E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.255453452227
Vee = 149.461844346273
Vecp = 0.000000000000000E+000
T = 154.217571211231
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0711 -154.20226078
-0.0811 -154.20402671
-0.0919 -154.22276371
-0.1019 -154.23424203
-0.1241 -154.22834428
-0.1636 -154.21401497
-0.2135 -154.20373350
=========== ===================
* Number of unique beta determinants 113843
* Number of unique alpha determinants 113843
.. >>>>> [ RES MEM : 3.865513 GB ] [ VIRT MEM : 10.284664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 393.994005 s ] [ CPU TIME: 27036.325283 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 899789
* Number of threads for diagonalization 72
* Memory(Gb) 1.529737651348114
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1262183058 0.000000 0.144E-02
2 -154.1316534848 0.000001 0.161E-03
3 -154.1318043128 0.000000 0.210E-04
4 -154.1318404600 0.000000 0.224E-05
5 -154.1318468039 0.000000 0.387E-06
6 -154.1318476834 0.000000 0.852E-07
7 -154.1318480649 0.000000 0.563E-07
8 -154.1318482773 0.000000 0.166E-07
9 -154.1318483175 0.000000 0.325E-08
10 -154.1318483256 0.000000 0.686E-09
11 -154.1318483274 0.000000 0.117E-09
12 -154.1318483277 -0.000000 0.169E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.680439 GB ] [ VIRT MEM : 11.179905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 467.986131 s ] [ CPU TIME: 31974.822600 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.755318 GB ] [ VIRT MEM : 10.174034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 468.088347 s ] [ CPU TIME: 31980.138571 s ] <<<<< ..
* Energy of state 1 -154.1318483276825
* S^2 of state 1 -0.1368066186401442E-11
* Saved determinants 899789
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.748074 GB ] [ VIRT MEM : 10.164085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 479.125927 s ] [ CPU TIME: 32163.645756 s ] <<<<< ..
* Number of generators 886536
.. >>>>> [ RES MEM : 3.748074 GB ] [ VIRT MEM : 10.164085 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 479.128153 s ] [ CPU TIME: 32163.803935 s ] <<<<< ..
* Number of selectors 886536
* Number of comb teeth 100
* pt2_n_tasks_max 89
* PT2 Energy denominator -154.1318483276825
.. >>>>> [ RES MEM : 3.873093 GB ] [ VIRT MEM : 10.290855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 479.686379 s ] [ CPU TIME: 32203.339845 s ] <<<<< ..
* Number of generators 886536
.. >>>>> [ RES MEM : 3.873093 GB ] [ VIRT MEM : 10.290855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 479.688625 s ] [ CPU TIME: 32203.499496 s ] <<<<< ..
* Number of selectors 886536
* Number of comb teeth 100
* pt2_n_tasks_max 89
* Number of tasks 980432
* Number of fragmented tasks 7337
* Number of threads for PT2 72
* Memory (Gb) 9.257781478464603
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1943642723 0.116E-02 0.3346857904 0.0123284432 60.7492
4 -154.1936744623 0.103E-02 0.3312231615 0.0121837279 63.3082
5 -154.1934654906 0.825E-03 0.3297605445 0.0121494695 65.6111
6 -154.1929846957 0.829E-03 0.3268856564 0.0120702879 74.6582
7 -154.1928661823 0.722E-03 0.3256311298 0.0120619150 76.1641
9 -154.1930307875 0.563E-03 0.3262749870 0.0120906162 85.2291
12 -154.1928086627 0.483E-03 0.3248095937 0.0120581825 90.0582
13 -154.1927550005 0.454E-03 0.3247208864 0.0120433395 93.5282
15 -154.1926437920 0.474E-03 0.3239278383 0.0120283246 105.9142
20 -154.1923461962 0.404E-03 0.3218410431 0.0119826517 114.1771
23 -154.1924373221 0.371E-03 0.3218860945 0.0120139659 115.5452
24 -154.1924215850 0.356E-03 0.3218385704 0.0120090576 120.5171
27 -154.1923287454 0.323E-03 0.3215537397 0.0119854847 122.8341
28 -154.1923448570 0.312E-03 0.3217693914 0.0119847445 126.4841
29 -154.1924684107 0.326E-03 0.3225560337 0.0120040501 133.0661
30 -154.1924566271 0.315E-03 0.3225945293 0.0119995463 137.6181
32 -154.1926700865 0.363E-03 0.3236297172 0.0120434254 142.9593
34 -154.1925871058 0.349E-03 0.3234336773 0.0120183873 144.9042
38 -154.1925450784 0.321E-03 0.3232596818 0.0120077560 146.0947
41 -154.1924993071 0.310E-03 0.3229037498 0.0120018767 156.0462
42 -154.1924517596 0.306E-03 0.3225937329 0.0119941838 161.0431
43 -154.1924428609 0.299E-03 0.3225727447 0.0119907770 162.5922
47 -154.1924370151 0.274E-03 0.3224485254 0.0119918493 164.9996
50 -154.1924351395 0.263E-03 0.3226676306 0.0119838414 166.3641
54 -154.1925779751 0.260E-03 0.3233661779 0.0120137355 172.2284
60 -154.1926677626 0.234E-03 0.3240040716 0.0120248295 176.3551
63 -154.1926487777 0.236E-03 0.3240066372 0.0120178912 199.2773
82 -154.1926198290 0.202E-03 0.3238385684 0.0120117470 201.8522
86 -154.1926805644 0.197E-03 0.3242852865 0.0120208079 206.1338
87 -154.1926671179 0.195E-03 0.3242048838 0.0120183022 214.8701
96 -154.1926520299 0.184E-03 0.3241350292 0.0120143535 216.0812
97 -154.1926554965 0.182E-03 0.3241633788 0.0120146291 218.0276
98 -154.1926479633 0.177E-03 0.3241209622 0.0120134046 221.0891
100 -154.1927192290 0.182E-03 0.3244742595 0.0120279033 222.3541
104 -154.1927482074 0.182E-03 0.3245887624 0.0120346039 224.4232
109 -154.1928598016 0.184E-03 0.3251053510 0.0120584569 227.7742
122 -154.1929748534 0.171E-03 0.3256823222 0.0120819813 230.3751
124 -154.1929634666 0.169E-03 0.3256391769 0.0120791795 236.9622
125 -154.1929831836 0.169E-03 0.3257830887 0.0120818192 238.2633
126 -154.1929869387 0.167E-03 0.3258106470 0.0120823066 249.1982
128 -154.1929898347 0.165E-03 0.3258061323 0.0120836751 251.4202
142 -154.1930267222 0.160E-03 0.3260937701 0.0120876027 258.2321
152 -154.1930615713 0.153E-03 0.3263047517 0.0120933796 260.0391
156 -154.1930493520 0.150E-03 0.3262456469 0.0120909481 261.3041
157 -154.1930351543 0.149E-03 0.3261645079 0.0120883911 262.9253
162 -154.1930165948 0.145E-03 0.3261071168 0.0120830180 266.3601
167 -154.1930052903 0.136E-03 0.3261264477 0.0120777022 270.5242
170 -154.1929860186 0.130E-03 0.3260217168 0.0120739072 275.2845
172 -154.1929903238 0.129E-03 0.3260646736 0.0120742426 282.7306
177 -154.1929817004 0.126E-03 0.3260355642 0.0120718479 285.3403
186 -154.1929724756 0.120E-03 0.3260139742 0.0120690289 287.1241
187 -154.1929777285 0.119E-03 0.3260465058 0.0120698655 290.5712
201 -154.1929384524 0.115E-03 0.3259276850 0.0120596522 297.5521
216 -154.1929970169 0.112E-03 0.3262298786 0.0120711527 300.5448
221 -154.1929586130 0.109E-03 0.3260078528 0.0120640649 304.4941
234 -154.1929350254 0.103E-03 0.3258663040 0.0120600858 312.1239
244 -154.1929253733 0.101E-03 0.3257993006 0.0120586857 316.4891
248 -154.1929114981 0.999E-04 0.3257069740 0.0120565132 317.7351
260 -154.1929067498 0.979E-04 0.3256371437 0.0120570479 328.9188
========== ================= =========== =============== =============== =================
n_d = 899789
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.858875 GB ] [ VIRT MEM : 10.334202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 812.177849 s ] [ CPU TIME: 55743.215386 s ] <<<<< ..
* Number of generators 886536
.. >>>>> [ RES MEM : 3.858875 GB ] [ VIRT MEM : 10.334202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 812.180094 s ] [ CPU TIME: 55743.377213 s ] <<<<< ..
* Number of selectors 886536
* Number of comb teeth 100
* pt2_n_tasks_max 89
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8982465397425123
Summary at N_det = 899789
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13184833
# PT2 -0.06104402 0.00009414
# rPT2 -0.06031699 0.00009302
#
# E+PT2 -154.19289234 0.00009414
# E+rPT2 -154.19216532 0.00009302
# ============ =============================
N_det = 899789
N_states = 1
N_sop = 61955
* State 1
< S^2 > = -1.368066186401442E-012
E = -154.131848327682
Variance = 0.325584032885511
PT norm = 0.109788186629975
PT2 = -6.104401672531115E-002
rPT2 = -6.031698915822426E-002
E+PT2 = -154.192892344408 +/- 9.414315866028533E-005
E+rPT2 = -154.192165316841 +/- 9.302192393048941E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.257757899795
Vee = 149.447647151190
Vecp = 0.000000000000000E+000
T = 154.228442813878
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0652 -154.20201246
-0.0711 -154.20214622
-0.0811 -154.20343808
-0.0919 -154.21775840
-0.1019 -154.22806555
-0.1241 -154.22542926
-0.1636 -154.21427671
=========== ===================
* Number of unique beta determinants 206886
* Number of unique alpha determinants 206886
.. >>>>> [ RES MEM : 3.729145 GB ] [ VIRT MEM : 10.359951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 831.503982 s ] [ CPU TIME: 57083.560468 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1799635
* Number of threads for diagonalization 72
* Memory(Gb) 2.997979890555143
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1318483381 0.000000 0.112E-02
2 -154.1362794962 0.000000 0.113E-03
3 -154.1363942815 0.000000 0.153E-04
4 -154.1364202119 0.000000 0.152E-05
5 -154.1364246956 0.000000 0.280E-06
6 -154.1364253485 0.000000 0.521E-07
7 -154.1364255051 0.000000 0.206E-07
8 -154.1364256057 0.000000 0.158E-07
9 -154.1364256492 0.000000 0.353E-08
10 -154.1364256573 0.000000 0.699E-09
11 -154.1364256588 0.000000 0.100E-09
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.366741 GB ] [ VIRT MEM : 12.233582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1039.638261 s ] [ CPU TIME: 70729.807172 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.597042 GB ] [ VIRT MEM : 10.221851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1039.865345 s ] [ CPU TIME: 70736.645920 s ] <<<<< ..
* Energy of state 1 -154.1364256588149
* S^2 of state 1 0.1426021351015070E-10
* Saved determinants 1799635
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.287376 GB ] [ VIRT MEM : 9.915470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1062.028981 s ] [ CPU TIME: 71066.300891 s ] <<<<< ..
* Number of generators 1766632
.. >>>>> [ RES MEM : 3.287376 GB ] [ VIRT MEM : 9.915470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1062.033297 s ] [ CPU TIME: 71066.611470 s ] <<<<< ..
* Number of selectors 1766632
* Number of comb teeth 100
* pt2_n_tasks_max 177
* PT2 Energy denominator -154.1364256588149
.. >>>>> [ RES MEM : 3.605385 GB ] [ VIRT MEM : 10.234764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1063.124394 s ] [ CPU TIME: 71136.383954 s ] <<<<< ..
* Number of generators 1766632
.. >>>>> [ RES MEM : 3.605385 GB ] [ VIRT MEM : 10.234764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1063.128649 s ] [ CPU TIME: 71136.690216 s ] <<<<< ..
* Number of selectors 1766632
* Number of comb teeth 100
* pt2_n_tasks_max 177
* Number of tasks 1930540
* Number of fragmented tasks 7591
* Number of threads for PT2 72
* Memory (Gb) 9.351897040903568
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1938966343 0.613E-03 0.3123008211 0.0111267799 154.1627
5 -154.1935492403 0.398E-03 0.3093981054 0.0110898089 155.4908
6 -154.1931012846 0.577E-03 0.3072689969 0.0109884268 178.5124
7 -154.1926775877 0.674E-03 0.3047038298 0.0109213416 187.7891
8 -154.1927402188 0.592E-03 0.3049868938 0.0109294879 195.2436
9 -154.1927507581 0.527E-03 0.3056253711 0.0109117851 204.9969
11 -154.1925541201 0.478E-03 0.3047740360 0.0108739618 209.1687
12 -154.1923037984 0.517E-03 0.3033556768 0.0108273662 221.6280
14 -154.1923240880 0.477E-03 0.3035160012 0.0108320380 235.1866
18 -154.1921210670 0.408E-03 0.3023674882 0.0107910782 240.9472
20 -154.1922480108 0.373E-03 0.3034960149 0.0108017820 271.2106
24 -154.1924377925 0.327E-03 0.3044861854 0.0108387882 277.7316
27 -154.1926248418 0.302E-03 0.3054322453 0.0108745596 303.6918
29 -154.1927051336 0.292E-03 0.3058691874 0.0108887494 304.7396
30 -154.1927023464 0.282E-03 0.3058339756 0.0108894882 328.7491
32 -154.1926754011 0.271E-03 0.3055644819 0.0108881233 343.9486
36 -154.1926195821 0.248E-03 0.3049226744 0.0108901515 348.3447
41 -154.1928021186 0.227E-03 0.3061866858 0.0109130609 362.5096
43 -154.1928306295 0.220E-03 0.3064931374 0.0109140273 379.9104
47 -154.1928340157 0.209E-03 0.3066034519 0.0109112230 382.7566
51 -154.1929703308 0.227E-03 0.3073941452 0.0109365632 395.3417
54 -154.1929537017 0.225E-03 0.3071618404 0.0109365570 406.1852
58 -154.1929917373 0.222E-03 0.3072874354 0.0109466068 416.1935
60 -154.1930287272 0.215E-03 0.3074507901 0.0109548444 427.1646
62 -154.1930343464 0.209E-03 0.3075405769 0.0109538095 444.3487
71 -154.1930533922 0.191E-03 0.3075264908 0.0109601105 454.6278
90 -154.1931675022 0.170E-03 0.3082173507 0.0109789995 461.2836
95 -154.1931964892 0.169E-03 0.3083941300 0.0109835332 473.4686
101 -154.1932353771 0.167E-03 0.3086635308 0.0109891743 481.7547
105 -154.1933050417 0.170E-03 0.3090869396 0.0110002977 487.7464
115 -154.1932328493 0.165E-03 0.3087362370 0.0109848371 511.3917
126 -154.1931899670 0.155E-03 0.3085034861 0.0109766426 523.8786
132 -154.1931680521 0.146E-03 0.3084451711 0.0109703793 533.8657
136 -154.1931653188 0.143E-03 0.3084387799 0.0109701024 545.5306
147 -154.1931548174 0.138E-03 0.3082675968 0.0109721958 552.2997
152 -154.1931406730 0.135E-03 0.3081282018 0.0109713116 556.8347
157 -154.1931418152 0.131E-03 0.3081113301 0.0109720953 562.2144
158 -154.1931523322 0.130E-03 0.3081689287 0.0109740678 564.3816
159 -154.1931386136 0.130E-03 0.3080858880 0.0109717674 570.0497
163 -154.1931076654 0.129E-03 0.3078898412 0.0109664396 574.0663
170 -154.1930673365 0.124E-03 0.3076831220 0.0109585391 600.2964
189 -154.1930299390 0.118E-03 0.3075008245 0.0109503753 601.8556
190 -154.1930373845 0.118E-03 0.3075651641 0.0109510645 611.0236
194 -154.1930439231 0.116E-03 0.3075731770 0.0109532225 616.0655
198 -154.1930352734 0.114E-03 0.3075152058 0.0109519819 623.7705
201 -154.1930611282 0.116E-03 0.3076236174 0.0109579183 639.7487
224 -154.1930830017 0.110E-03 0.3076621445 0.0109645690 643.2576
225 -154.1930800799 0.109E-03 0.3076418930 0.0109641054 650.0568
229 -154.1930946190 0.109E-03 0.3077407290 0.0109663636 657.5296
247 -154.1931207974 0.102E-03 0.3078819201 0.0109712575 667.5670
251 -154.1931182406 0.101E-03 0.3078694494 0.0109707457 669.6882
266 -154.1930869446 0.953E-04 0.3076645976 0.0109660330 677.6487
267 -154.1930916820 0.950E-04 0.3076814898 0.0109671654 681.1418
275 -154.1930969645 0.940E-04 0.3076786658 0.0109690206 684.0536
277 -154.1931015333 0.934E-04 0.3077017053 0.0109699600 687.6237
280 -154.1931082707 0.929E-04 0.3077573785 0.0109707713 692.5625
========== ================= =========== =============== =============== =================
n_d = 1799635
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.190369 GB ] [ VIRT MEM : 11.094746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1762.495174 s ] [ CPU TIME: 120438.875630 s ] <<<<< ..
* Number of generators 1766632
.. >>>>> [ RES MEM : 4.190369 GB ] [ VIRT MEM : 11.094746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1762.499491 s ] [ CPU TIME: 120439.181333 s ] <<<<< ..
* Number of selectors 1766632
* Number of comb teeth 100
* pt2_n_tasks_max 177
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9054752535814883
Summary at N_det = 1799635
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13642566
# PT2 -0.05667747 0.00009196
# rPT2 -0.05606250 0.00009096
#
# E+PT2 -154.19310313 0.00009196
# E+rPT2 -154.19248816 0.00009096
# ============ =============================
N_det = 1799635
N_states = 1
N_sop = 96240
* State 1
< S^2 > = 1.426021351015070E-011
E = -154.136425658815
Variance = 0.307743250759121
PT norm = 0.104735140419799
PT2 = -5.667747372101251E-002
rPT2 = -5.606249896202582E-002
E+PT2 = -154.193103132536 +/- 9.196078837377214E-005
E+rPT2 = -154.192488157777 +/- 9.096297460485286E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.262309942683
Vee = 149.437546610017
Vecp = 0.000000000000000E+000
T = 154.238518066807
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0603 -154.19674231
-0.0652 -154.19947153
-0.0711 -154.20067151
-0.0811 -154.20230626
-0.0919 -154.21399162
-0.1019 -154.22333911
-0.1241 -154.22264130
=========== ===================
* Number of unique beta determinants 374988
* Number of unique alpha determinants 374988
.. >>>>> [ RES MEM : 3.864662 GB ] [ VIRT MEM : 10.797562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1819.837490 s ] [ CPU TIME: 124416.059281 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3599276
* Number of threads for diagonalization 72
* Memory(Gb) 5.881269205361605
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1364256652 0.000000 0.808E-03
2 -154.1398120864 0.000000 0.627E-04
3 -154.1398884614 0.000000 0.947E-05
4 -154.1399022166 0.000000 0.671E-06
5 -154.1399040170 0.000000 0.133E-06
6 -154.1399043069 0.000000 0.184E-07
7 -154.1399043535 0.000000 0.347E-08
8 -154.1399043615 0.000000 0.723E-09
9 -154.1399043633 0.000000 0.129E-09
10 -154.1399043637 0.000000 0.229E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.111870 GB ] [ VIRT MEM : 15.689228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2363.230556 s ] [ CPU TIME: 161594.473475 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.732941 GB ] [ VIRT MEM : 11.665779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2363.584800 s ] [ CPU TIME: 161601.416016 s ] <<<<< ..
* Energy of state 1 -154.1399043636746
* S^2 of state 1 0.5156109904106766E-11
* Saved determinants 3599276
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.780807 GB ] [ VIRT MEM : 10.359474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2407.425098 s ] [ CPU TIME: 162215.670007 s ] <<<<< ..
* Number of generators 3522574
.. >>>>> [ RES MEM : 3.780807 GB ] [ VIRT MEM : 10.359474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2407.433002 s ] [ CPU TIME: 162216.222395 s ] <<<<< ..
* Number of selectors 3522574
* Number of comb teeth 100
* pt2_n_tasks_max 353
* PT2 Energy denominator -154.1399043636746
.. >>>>> [ RES MEM : 4.482090 GB ] [ VIRT MEM : 11.065067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2409.954379 s ] [ CPU TIME: 162355.656333 s ] <<<<< ..
* Number of generators 3522574
.. >>>>> [ RES MEM : 4.482090 GB ] [ VIRT MEM : 11.065067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2409.962334 s ] [ CPU TIME: 162356.220461 s ] <<<<< ..
* Number of selectors 3522574
* Number of comb teeth 100
* pt2_n_tasks_max 353
* Number of tasks 3803581
* Number of fragmented tasks 7741
* Number of threads for PT2 72
* Memory (Gb) 9.540009263828397
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1930616917 0.159E-02 0.2887930027 0.0102422691 314.5787
4 -154.1939872567 0.142E-02 0.2930409853 0.0104541933 368.8560
6 -154.1935614767 0.917E-03 0.2918285117 0.0103431455 401.9490
7 -154.1932870838 0.864E-03 0.2915406538 0.0102572970 415.6530
8 -154.1931103931 0.766E-03 0.2911753833 0.0102019596 427.6633
9 -154.1931215516 0.670E-03 0.2916202726 0.0101943728 435.2640
10 -154.1930820222 0.587E-03 0.2915556533 0.0101813677 465.3360
12 -154.1930639055 0.488E-03 0.2919465853 0.0101616786 511.4710
14 -154.1932294455 0.452E-03 0.2928115578 0.0101927846 558.2925
15 -154.1932978447 0.426E-03 0.2931532693 0.0102080003 594.2930
18 -154.1932538201 0.421E-03 0.2929633789 0.0101985620 596.3580
19 -154.1933974077 0.397E-03 0.2939822012 0.0102179140 632.7390
24 -154.1934299695 0.372E-03 0.2941617638 0.0102223687 642.4111
27 -154.1933768027 0.368E-03 0.2937802821 0.0102145365 681.5523
28 -154.1933920897 0.354E-03 0.2939881449 0.0102130319 728.4569
29 -154.1934258212 0.343E-03 0.2940894909 0.0102228569 754.7270
30 -154.1934648761 0.335E-03 0.2943640006 0.0102284594 771.9660
33 -154.1933904194 0.314E-03 0.2938408661 0.0102184873 807.3640
34 -154.1934285724 0.307E-03 0.2940142645 0.0102268238 813.0070
35 -154.1934571763 0.298E-03 0.2940566991 0.0102362218 819.5070
36 -154.1935285309 0.298E-03 0.2943339153 0.0102535557 823.9689
37 -154.1935071483 0.291E-03 0.2942062163 0.0102497435 835.2400
40 -154.1935556301 0.280E-03 0.2944988732 0.0102586367 837.1704
42 -154.1934729554 0.272E-03 0.2939953919 0.0102455733 853.9140
45 -154.1935463915 0.296E-03 0.2944903566 0.0102564264 880.5421
48 -154.1934861201 0.292E-03 0.2940322006 0.0102498341 887.5422
50 -154.1934146879 0.279E-03 0.2937690399 0.0102319496 917.8730
51 -154.1934315870 0.274E-03 0.2938067497 0.0102367810 925.8718
55 -154.1934844830 0.264E-03 0.2941695134 0.0102443974 991.6130
62 -154.1935934081 0.247E-03 0.2946828096 0.0102662882 996.0160
63 -154.1935587403 0.246E-03 0.2944941253 0.0102599166 1015.7530
69 -154.1934237544 0.241E-03 0.2937811553 0.0102340723 1067.1739
94 -154.1932629739 0.210E-03 0.2926807408 0.0102115597 1074.3990
98 -154.1933368123 0.203E-03 0.2931185545 0.0102243050 1078.1860
101 -154.1933487017 0.202E-03 0.2932339139 0.0102249654 1084.1769
104 -154.1933394925 0.191E-03 0.2931972068 0.0102230024 1103.7820
112 -154.1933657817 0.178E-03 0.2934031423 0.0102262835 1115.6444
113 -154.1933706111 0.176E-03 0.2934133289 0.0102279107 1125.8850
118 -154.1933471326 0.171E-03 0.2933112196 0.0102230114 1129.9477
120 -154.1933663648 0.170E-03 0.2934924499 0.0102243803 1136.6642
122 -154.1934418371 0.176E-03 0.2939000597 0.0102387180 1153.6830
124 -154.1934618979 0.175E-03 0.2940761630 0.0102401004 1156.8160
126 -154.1934720586 0.173E-03 0.2941445277 0.0102415970 1169.0410
128 -154.1934819122 0.169E-03 0.2942071863 0.0102431377 1174.0069
131 -154.1934992164 0.166E-03 0.2943361682 0.0102453588 1182.6225
134 -154.1935049258 0.165E-03 0.2943851235 0.0102459642 1188.4217
141 -154.1935342168 0.160E-03 0.2945656203 0.0102507929 1209.4605
144 -154.1935405375 0.158E-03 0.2946166270 0.0102515295 1238.6130
153 -154.1935608453 0.150E-03 0.2948100598 0.0102528633 1258.3690
158 -154.1935278831 0.145E-03 0.2946468835 0.0102461503 1277.2320
163 -154.1935271161 0.142E-03 0.2946420919 0.0102460180 1289.4403
169 -154.1935559732 0.140E-03 0.2948299945 0.0102504988 1305.8800
170 -154.1935614693 0.139E-03 0.2948534205 0.0102516188 1309.8230
176 -154.1935927716 0.136E-03 0.2950474651 0.0102569089 1321.5780
179 -154.1935964498 0.131E-03 0.2950839668 0.0102571693 1325.5470
182 -154.1935811256 0.130E-03 0.2950205345 0.0102536278 1329.6866
188 -154.1935771824 0.128E-03 0.2950360445 0.0102515503 1353.3471
194 -154.1935933473 0.125E-03 0.2951523105 0.0102538339 1371.8445
198 -154.1935600786 0.125E-03 0.2949489675 0.0102482540 1383.8599
212 -154.1936307848 0.122E-03 0.2952647074 0.0102637889 1394.0200
214 -154.1936378783 0.121E-03 0.2952932635 0.0102655097 1395.3940
217 -154.1936164725 0.119E-03 0.2951801430 0.0102616292 1404.1510
218 -154.1936131703 0.119E-03 0.2951468211 0.0102614264 1413.6590
226 -154.1935739864 0.117E-03 0.2949237615 0.0102545650 1423.4850
231 -154.1935458679 0.115E-03 0.2947871302 0.0102489249 1427.3560
232 -154.1935380268 0.115E-03 0.2947441304 0.0102474373 1434.0600
237 -154.1935318953 0.113E-03 0.2947161830 0.0102462881 1446.1751
239 -154.1935199399 0.112E-03 0.2946278005 0.0102447336 1456.2040
253 -154.1935313351 0.107E-03 0.2946805769 0.0102468183 1466.6720
259 -154.1935430908 0.106E-03 0.2947246591 0.0102496279 1485.0185
260 -154.1935429737 0.106E-03 0.2947221039 0.0102496483 1497.5289
271 -154.1935438043 0.103E-03 0.2947328277 0.0102498347 1499.3279
276 -154.1935493187 0.104E-03 0.2947726255 0.0102507856 1504.9913
284 -154.1935624025 0.101E-03 0.2948496374 0.0102530192 1506.2331
287 -154.1935527928 0.101E-03 0.2947910821 0.0102513921 1518.7028
292 -154.1935777692 0.997E-04 0.2949157514 0.0102564136 1526.1901
302 -154.1935558673 0.956E-04 0.2948417792 0.0102510211 1548.6525
========== ================= =========== =============== =============== =================
n_d = 3599276
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.860146 GB ] [ VIRT MEM : 12.825470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3972.347307 s ] [ CPU TIME: 271652.017957 s ] <<<<< ..
* Number of generators 3522574
.. >>>>> [ RES MEM : 5.860146 GB ] [ VIRT MEM : 12.825470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3972.355267 s ] [ CPU TIME: 271652.025829 s ] <<<<< ..
* Number of selectors 3522574
* Number of comb teeth 100
* pt2_n_tasks_max 353
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9105287801756003
Summary at N_det = 3599276
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13990436
# PT2 -0.05365706 0.00009508
# rPT2 -0.05311257 0.00009412
#
# E+PT2 -154.19356142 0.00009508
# E+rPT2 -154.19301693 0.00009412
# ============ =============================
N_det = 3599276
N_states = 1
N_sop = 150896
* State 1
< S^2 > = 5.156109904106766E-012
E = -154.139904363675
Variance = 0.294886157401151
PT norm = 0.101250471787317
PT2 = -5.365706125522147E-002
rPT2 = -5.311256935670192E-002
E+PT2 = -154.193561424930 +/- 9.508340444278551E-005
E+rPT2 = -154.193016933031 +/- 9.411853342317265E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.265581212903
Vee = 149.429371012414
Vecp = 0.000000000000000E+000
T = 154.246486229769
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0561 -154.20253737
-0.0603 -154.19906658
-0.0652 -154.19986992
-0.0711 -154.20059761
-0.0811 -154.20192528
-0.0919 -154.21174228
-0.1019 -154.22021233
=========== ===================
* Number of unique beta determinants 645892
* Number of unique alpha determinants 645892
.. >>>>> [ RES MEM : 5.482723 GB ] [ VIRT MEM : 12.978302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4160.921376 s ] [ CPU TIME: 284713.296190 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 7198569
* Number of threads for diagonalization 72
* Memory(Gb) 11.45495608821511
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1399043649 0.000000 0.741E-03
2 -154.1431819669 0.000000 0.529E-04
3 -154.1432477320 0.000000 0.776E-05
4 -154.1432577645 0.000000 0.533E-06
5 -154.1432589212 0.000000 0.150E-06
6 -154.1432592287 0.000000 0.442E-07
7 -154.1432594782 0.000000 0.399E-07
8 -154.1432596568 0.000000 0.147E-07
9 -154.1432596988 0.000000 0.266E-08
10 -154.1432597056 0.000000 0.489E-09
11 -154.1432597068 0.000000 0.808E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.310692 GB ] [ VIRT MEM : 21.772942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6245.006072 s ] [ CPU TIME: 425435.093525 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.016605 GB ] [ VIRT MEM : 13.512184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6245.714168 s ] [ CPU TIME: 425442.181889 s ] <<<<< ..
* Energy of state 1 -154.1432597068455
* S^2 of state 1 0.7602767039013819E-10
* Saved determinants 7198569
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.037251 GB ] [ VIRT MEM : 13.529816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6333.600727 s ] [ CPU TIME: 426597.022566 s ] <<<<< ..
* Number of generators 7035272
.. >>>>> [ RES MEM : 6.037251 GB ] [ VIRT MEM : 13.529816 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6333.616856 s ] [ CPU TIME: 426598.181707 s ] <<<<< ..
* Number of selectors 7035272
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1432597068455
.. >>>>> [ RES MEM : 7.215889 GB ] [ VIRT MEM : 14.711956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6338.382900 s ] [ CPU TIME: 426823.280099 s ] <<<<< ..
* Number of generators 7035272
.. >>>>> [ RES MEM : 7.215889 GB ] [ VIRT MEM : 14.711956 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6338.398217 s ] [ CPU TIME: 426823.295327 s ] <<<<< ..
* Number of selectors 7035272
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7337583
* Number of fragmented tasks 7812
* Number of threads for PT2 72
* Memory (Gb) 9.904451457560063
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1944969689 0.261E-03 0.2866627954 0.0096219909 437.3844
4 -154.1937988606 0.698E-03 0.2815845138 0.0095341176 544.8442
5 -154.1939495253 0.500E-03 0.2822151192 0.0095597036 575.7342
6 -154.1937171246 0.524E-03 0.2804351141 0.0095328361 613.2632
7 -154.1942435497 0.694E-03 0.2833557474 0.0096342144 706.9592
8 -154.1944114623 0.622E-03 0.2842462881 0.0096658178 729.5472
9 -154.1945456386 0.566E-03 0.2848638125 0.0096941232 810.5422
10 -154.1945095155 0.503E-03 0.2847165247 0.0096867650 834.3807
13 -154.1943172616 0.439E-03 0.2835402097 0.0096542377 842.4972
14 -154.1942465775 0.412E-03 0.2831639604 0.0096385606 903.2071
15 -154.1943303390 0.393E-03 0.2838367282 0.0096473447 933.8682
17 -154.1943205386 0.360E-03 0.2835108476 0.0096527134 975.6102
18 -154.1943754306 0.344E-03 0.2838118290 0.0096640400 1000.0721
19 -154.1942241489 0.383E-03 0.2829305429 0.0096376800 1031.0751
20 -154.1942158675 0.363E-03 0.2827641056 0.0096391532 1086.7669
22 -154.1942583481 0.334E-03 0.2832266419 0.0096415418 1112.3962
25 -154.1943070197 0.298E-03 0.2833347343 0.0096577521 1125.3981
27 -154.1943736573 0.280E-03 0.2837492761 0.0096693559 1207.4869
28 -154.1944200504 0.274E-03 0.2839655527 0.0096783546 1233.0007
29 -154.1943601087 0.271E-03 0.2835461002 0.0096691051 1264.1352
30 -154.1943218605 0.265E-03 0.2832823177 0.0096636554 1319.0548
32 -154.1943286467 0.249E-03 0.2835294596 0.0096593675 1337.3326
33 -154.1942790275 0.247E-03 0.2832689966 0.0096495440 1338.4713
34 -154.1942313843 0.233E-03 0.2830740400 0.0096389915 1374.5449
35 -154.1942594347 0.228E-03 0.2831787878 0.0096453639 1380.6856
36 -154.1942068713 0.228E-03 0.2828476758 0.0096373193 1386.1712
37 -154.1941645428 0.218E-03 0.2825507771 0.0096315462 1429.9983
40 -154.1939947900 0.233E-03 0.2815028630 0.0096027228 1441.4763
41 -154.1940083075 0.227E-03 0.2816286014 0.0096029590 1458.1821
42 -154.1939743518 0.246E-03 0.2814485018 0.0095957778 1552.9782
43 -154.1939664692 0.244E-03 0.2814100192 0.0095952084 1567.7409
47 -154.1939153635 0.229E-03 0.2810727736 0.0095880214 1593.0987
48 -154.1939276544 0.224E-03 0.2811301546 0.0095909480 1597.1674
50 -154.1939032698 0.215E-03 0.2810797066 0.0095841985 1627.4262
51 -154.1938248837 0.225E-03 0.2805786250 0.0095715851 1656.5628
55 -154.1937378714 0.223E-03 0.2801310160 0.0095538167 1658.1866
58 -154.1937258405 0.219E-03 0.2800407149 0.0095526037 1693.4254
62 -154.1937045296 0.213E-03 0.2798993128 0.0095482498 1702.8866
67 -154.1936870206 0.222E-03 0.2799558738 0.0095412142 1782.1512
78 -154.1937530460 0.212E-03 0.2803642012 0.0095532594 1785.5739
80 -154.1937652983 0.208E-03 0.2804537508 0.0095549181 1804.3578
82 -154.1937844734 0.204E-03 0.2806102920 0.0095568353 1817.6826
83 -154.1937708757 0.202E-03 0.2805430840 0.0095543594 1824.1393
84 -154.1937650505 0.200E-03 0.2804670705 0.0095544526 1834.9866
86 -154.1937459339 0.195E-03 0.2802626673 0.0095540062 1853.6830
87 -154.1937565382 0.193E-03 0.2802818694 0.0095569817 1890.5464
96 -154.1937230891 0.181E-03 0.2801364291 0.0095486529 1902.5258
97 -154.1937260523 0.179E-03 0.2801537010 0.0095493377 1926.9712
100 -154.1938258728 0.181E-03 0.2808072122 0.0095654739 1930.2031
103 -154.1938253015 0.178E-03 0.2807788258 0.0095656683 1937.4042
104 -154.1938320084 0.177E-03 0.2808138164 0.0095669703 1968.5847
109 -154.1938496251 0.170E-03 0.2810049019 0.0095677531 1992.6582
113 -154.1938464150 0.169E-03 0.2809178944 0.0095689583 1998.3119
114 -154.1938531513 0.172E-03 0.2808974961 0.0095720488 2026.2819
123 -154.1939113619 0.170E-03 0.2813354433 0.0095792590 2043.8752
125 -154.1938994053 0.168E-03 0.2813063295 0.0095757407 2062.8000
126 -154.1938610537 0.165E-03 0.2810495838 0.0095700232 2083.8161
129 -154.1938628059 0.163E-03 0.2810592125 0.0095703677 2112.2132
137 -154.1938597988 0.155E-03 0.2810951666 0.0095680791 2137.7876
141 -154.1938540650 0.150E-03 0.2810527643 0.0095674032 2141.3675
142 -154.1938520552 0.149E-03 0.2810372703 0.0095672490 2151.9524
143 -154.1938458554 0.148E-03 0.2809880689 0.0095665258 2167.0013
148 -154.1938891458 0.146E-03 0.2812140143 0.0095751830 2192.7222
152 -154.1938550217 0.142E-03 0.2810551886 0.0095675807 2212.8902
153 -154.1938530275 0.141E-03 0.2810516383 0.0095669896 2231.0802
159 -154.1938515537 0.138E-03 0.2809690216 0.0095691942 2260.9073
163 -154.1938706702 0.135E-03 0.2811463012 0.0095706658 2282.5565
167 -154.1938809564 0.134E-03 0.2811992834 0.0095727103 2293.4142
169 -154.1938615540 0.133E-03 0.2811049363 0.0095687505 2309.4432
173 -154.1938687166 0.132E-03 0.2811184223 0.0095708587 2324.8164
175 -154.1938907224 0.132E-03 0.2812673630 0.0095743301 2337.6526
177 -154.1938947236 0.131E-03 0.2812625003 0.0095758007 2352.8212
182 -154.1939024990 0.128E-03 0.2812994182 0.0095771586 2356.2632
185 -154.1938896996 0.126E-03 0.2812231235 0.0095749227 2367.0995
188 -154.1938922862 0.125E-03 0.2812379356 0.0095753043 2369.6713
189 -154.1938925396 0.124E-03 0.2812230335 0.0095758485 2392.5333
190 -154.1938594937 0.123E-03 0.2809755091 0.0095714185 2400.3105
195 -154.1938340989 0.119E-03 0.2808688578 0.0095657482 2423.0806
203 -154.1938384871 0.117E-03 0.2808878479 0.0095666157 2441.3724
207 -154.1938430188 0.115E-03 0.2808918602 0.0095680960 2463.5002
213 -154.1938394937 0.112E-03 0.2808050508 0.0095693503 2468.4682
215 -154.1938460877 0.112E-03 0.2808640027 0.0095701345 2478.6637
218 -154.1938452493 0.110E-03 0.2807981132 0.0095715198 2484.7692
221 -154.1938279234 0.110E-03 0.2806795945 0.0095688075 2512.3227
226 -154.1938303103 0.109E-03 0.2807044808 0.0095691098 2522.8178
229 -154.1938163225 0.108E-03 0.2806487517 0.0095660114 2527.9750
230 -154.1938155336 0.107E-03 0.2806537480 0.0095655581 2539.7053
234 -154.1938179485 0.106E-03 0.2806414612 0.0095667475 2549.4737
239 -154.1938243151 0.102E-03 0.2806722076 0.0095680891 2563.0592
244 -154.1938063729 0.101E-03 0.2805842881 0.0095646167 2575.4494
245 -154.1938035493 0.100E-03 0.2805575457 0.0095644657 2596.8864
252 -154.1938415805 0.988E-04 0.2807917749 0.0095707388 2600.9460
254 -154.1938531468 0.984E-04 0.2808538040 0.0095729370 2608.5177
259 -154.1938461163 0.980E-04 0.2807957093 0.0095720981 2610.2586
260 -154.1938423828 0.977E-04 0.2807715385 0.0095715412 2612.3415
263 -154.1938407937 0.962E-04 0.2807438147 0.0095719116 2616.1656
266 -154.1938537013 0.958E-04 0.2807960457 0.0095748838 2630.1530
========== ================= =========== =============== =============== =================
n_d = 7198569
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.754978 GB ] [ VIRT MEM : 13.996170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9000.587490 s ] [ CPU TIME: 611472.332535 s ] <<<<< ..
* Number of generators 7035272
.. >>>>> [ RES MEM : 7.754978 GB ] [ VIRT MEM : 13.996170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9000.602950 s ] [ CPU TIME: 611472.347883 s ] <<<<< ..
* Number of selectors 7035272
* 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 0.9156305092252890
Summary at N_det = 7198569
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14325971
# PT2 -0.05059399 0.00009579
# rPT2 -0.05011416 0.00009488
#
# E+PT2 -154.19385370 0.00009579
# E+rPT2 -154.19337386 0.00009488
# ============ =============================
N_det = 7198569
N_states = 1
N_sop = 249751
* State 1
< S^2 > = 7.602767039013819E-011
E = -154.143259706845
Variance = 0.280796045666805
PT norm = 9.785133497328505E-002
PT2 = -5.059399442213811E-002
rPT2 = -5.011415719248742E-002
E+PT2 = -154.193853701268 +/- 9.578836810492313E-005
E+rPT2 = -154.193373864038 +/- 9.487990405283170E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.267505409876
Vee = 149.420842083735
Vecp = 0.000000000000000E+000
T = 154.253584012251
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0531 -154.19933945
-0.0561 -154.20086135
-0.0603 -154.19946448
-0.0652 -154.19988112
-0.0711 -154.20043415
-0.0811 -154.20157752
-0.0919 -154.21000439
=========== ===================
* Number of unique beta determinants 1044677
* Number of unique alpha determinants 1044677
.. >>>>> [ RES MEM : 8.786152 GB ] [ VIRT MEM : 17.003914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9722.058548 s ] [ CPU TIME: 661655.696831 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 14397155
* Number of threads for diagonalization 72
* Memory(Gb) 22.17981771379709
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1432597076 0.000000 0.990E-03
2 -154.1477803506 0.000000 0.920E-04
3 -154.1478836532 0.000000 0.116E-04
4 -154.1478999536 0.000000 0.926E-06
5 -154.1479020126 0.000000 0.227E-06
6 -154.1479024975 0.000000 0.417E-07
7 -154.1479026311 0.000000 0.176E-07
8 -154.1479027347 0.000000 0.169E-07
9 -154.1479027924 0.000000 0.520E-08
10 -154.1479028050 0.000000 0.119E-08
11 -154.1479028077 0.000000 0.223E-09
12 -154.1479028084 0.000000 0.459E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.182098 GB ] [ VIRT MEM : 34.675598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18347.174043 s ] [ CPU TIME: 1254322.085983 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.950165 GB ] [ VIRT MEM : 18.156052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18348.689900 s ] [ CPU TIME: 1254328.329984 s ] <<<<< ..
* Energy of state 1 -154.1479028083576
* S^2 of state 1 0.9098534672688099E-11
* Saved determinants 14397155
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.931057 GB ] [ VIRT MEM : 17.133095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18523.654731 s ] [ CPU TIME: 1256591.635334 s ] <<<<< ..
* Number of generators 14085845
.. >>>>> [ RES MEM : 8.931057 GB ] [ VIRT MEM : 17.133095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18523.685224 s ] [ CPU TIME: 1256593.826138 s ] <<<<< ..
* Number of selectors 14085845
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1479028083576
.. >>>>> [ RES MEM : 11.530083 GB ] [ VIRT MEM : 19.739075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18533.200482 s ] [ CPU TIME: 1257010.719783 s ] <<<<< ..
* Number of generators 14085845
.. >>>>> [ RES MEM : 11.530083 GB ] [ VIRT MEM : 19.739075 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18533.229761 s ] [ CPU TIME: 1257010.748935 s ] <<<<< ..
* Number of selectors 14085845
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 14391141
* Number of fragmented tasks 7917
* Number of threads for PT2 72
* Memory (Gb) 10.63173759412020
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1959195833 0.263E-02 0.2697419427 0.0089668710 610.8071
4 -154.1951325726 0.201E-02 0.2654720570 0.0088248741 722.1225
5 -154.1949936419 0.156E-02 0.2646586280 0.0087952431 844.9518
6 -154.1945181356 0.139E-02 0.2618875717 0.0087113914 935.8971
7 -154.1942028611 0.123E-02 0.2593150967 0.0086764999 1029.1453
8 -154.1943432286 0.103E-02 0.2608654455 0.0086799502 1104.9048
9 -154.1944939788 0.933E-03 0.2620744750 0.0086972487 1219.3551
10 -154.1943847262 0.866E-03 0.2616372437 0.0086730319 1223.4281
11 -154.1940479009 0.856E-03 0.2595669312 0.0086176687 1235.7952
12 -154.1940156535 0.755E-03 0.2598232722 0.0085995601 1322.6551
14 -154.1940867390 0.698E-03 0.2603100408 0.0086112283 1393.7344
15 -154.1940522966 0.668E-03 0.2601641564 0.0086026978 1470.7990
18 -154.1942652971 0.594E-03 0.2612062249 0.0086475391 1509.7869
19 -154.1942535821 0.558E-03 0.2613214148 0.0086421976 1614.7278
20 -154.1941653238 0.536E-03 0.2607838149 0.0086269501 1690.6506
22 -154.1942315465 0.484E-03 0.2608074900 0.0086503870 1706.9982
23 -154.1942304375 0.462E-03 0.2605409218 0.0086571915 1752.2387
24 -154.1942220781 0.442E-03 0.2604552419 0.0086574533 1793.4896
27 -154.1942593534 0.413E-03 0.2606425365 0.0086650853 1877.4172
28 -154.1942261306 0.399E-03 0.2602212724 0.0086666060 1930.0417
29 -154.1941865543 0.387E-03 0.2598904078 0.0086630157 2006.7002
30 -154.1941793039 0.374E-03 0.2598218375 0.0086624604 2021.3042
31 -154.1940652422 0.374E-03 0.2591063248 0.0086440158 2043.4384
32 -154.1939401053 0.384E-03 0.2583073021 0.0086237183 2081.4655
33 -154.1940016777 0.377E-03 0.2584996030 0.0086397500 2152.5404
34 -154.1939460179 0.367E-03 0.2582137547 0.0086289609 2215.3592
35 -154.1939329238 0.356E-03 0.2581435810 0.0086264726 2240.3995
36 -154.1939299677 0.346E-03 0.2581938049 0.0086242548 2250.9210
39 -154.1939431976 0.320E-03 0.2583469086 0.0086233977 2270.2958
40 -154.1940169446 0.321E-03 0.2587899481 0.0086358734 2278.1778
41 -154.1940036053 0.313E-03 0.2587356373 0.0086334668 2328.3976
42 -154.1940560139 0.315E-03 0.2590012408 0.0086439640 2410.4743
43 -154.1940425618 0.308E-03 0.2589836069 0.0086399108 2432.2589
45 -154.1941227058 0.315E-03 0.2594871326 0.0086536555 2480.0151
46 -154.1940638405 0.314E-03 0.2590976889 0.0086444313 2487.2942
47 -154.1940086696 0.307E-03 0.2587414418 0.0086358386 2566.3387
49 -154.1939257389 0.301E-03 0.2581466848 0.0086243563 2570.7534
50 -154.1939557927 0.293E-03 0.2582379763 0.0086325166 2598.5592
51 -154.1939603035 0.287E-03 0.2582685208 0.0086335324 2600.9662
52 -154.1939899681 0.283E-03 0.2585123936 0.0086367963 2634.4189
54 -154.1940381181 0.282E-03 0.2588472991 0.0086427950 2670.8761
56 -154.1941584460 0.286E-03 0.2595818965 0.0086632097 2712.8724
58 -154.1941906415 0.279E-03 0.2598143540 0.0086679003 2715.8298
61 -154.1942264846 0.264E-03 0.2599588580 0.0086758887 2754.1479
62 -154.1942183919 0.259E-03 0.2599213543 0.0086743775 2779.5268
65 -154.1941983292 0.253E-03 0.2598237564 0.0086706534 2811.2418
73 -154.1942719959 0.228E-03 0.2601515201 0.0086866350 2821.9230
74 -154.1942836454 0.225E-03 0.2601942821 0.0086895977 2842.5884
76 -154.1943274391 0.221E-03 0.2604411428 0.0086978358 2859.8377
77 -154.1943370642 0.220E-03 0.2604878353 0.0086999758 2903.3302
78 -154.1943060069 0.219E-03 0.2603292811 0.0086938079 2938.7110
81 -154.1942701863 0.216E-03 0.2601070317 0.0086878057 2971.8386
85 -154.1942792043 0.210E-03 0.2601159358 0.0086906901 2973.6949
86 -154.1942866565 0.207E-03 0.2601373417 0.0086925916 3018.4054
89 -154.1943038563 0.198E-03 0.2603423672 0.0086913930 3032.2450
90 -154.1942863907 0.197E-03 0.2602178956 0.0086886610 3046.6042
92 -154.1942234829 0.198E-03 0.2598531740 0.0086777213 3052.1499
93 -154.1942798308 0.203E-03 0.2601689187 0.0086880569 3059.3118
94 -154.1942631075 0.200E-03 0.2600591058 0.0086851751 3078.6483
96 -154.1942272698 0.198E-03 0.2598442301 0.0086789852 3080.2997
97 -154.1942192387 0.196E-03 0.2597745280 0.0086782315 3133.1934
103 -154.1941865293 0.183E-03 0.2596341405 0.0086708971 3137.7731
104 -154.1942024256 0.180E-03 0.2597461733 0.0086730000 3175.2397
105 -154.1942417070 0.183E-03 0.2599710143 0.0086802616 3194.5758
107 -154.1942271214 0.180E-03 0.2599092727 0.0086769399 3196.4250
109 -154.1942172228 0.179E-03 0.2599005224 0.0086738160 3205.4226
110 -154.1942181154 0.178E-03 0.2599487937 0.0086728528 3225.8451
114 -154.1942217003 0.171E-03 0.2599673899 0.0086736354 3262.1401
115 -154.1942087644 0.170E-03 0.2598821638 0.0086715090 3291.2579
120 -154.1942191091 0.171E-03 0.2599564504 0.0086731246 3308.1935
122 -154.1942436431 0.170E-03 0.2601261511 0.0086765715 3327.6769
123 -154.1942698429 0.170E-03 0.2602534116 0.0086820069 3362.2504
125 -154.1942958089 0.169E-03 0.2603956134 0.0086867783 3368.8533
126 -154.1942810876 0.168E-03 0.2603374385 0.0086833362 3406.7249
128 -154.1943143142 0.167E-03 0.2605127754 0.0086896900 3445.9818
131 -154.1943209015 0.165E-03 0.2605738914 0.0086898843 3453.9644
132 -154.1943097410 0.164E-03 0.2605298306 0.0086873301 3475.7631
137 -154.1942692140 0.162E-03 0.2603084944 0.0086795022 3489.0815
139 -154.1942357217 0.159E-03 0.2601552195 0.0086723222 3492.8008
141 -154.1942702129 0.161E-03 0.2603392930 0.0086789442 3507.8058
143 -154.1942515723 0.161E-03 0.2602569584 0.0086748790 3546.2932
145 -154.1942643069 0.157E-03 0.2603658322 0.0086755464 3561.8862
147 -154.1942704207 0.156E-03 0.2603849162 0.0086771308 3580.3024
148 -154.1942747895 0.155E-03 0.2604208226 0.0086775651 3592.8214
152 -154.1942841146 0.155E-03 0.2604119086 0.0086812187 3641.7725
154 -154.1942703931 0.153E-03 0.2603486394 0.0086783487 3647.8344
155 -154.1942690854 0.152E-03 0.2603373029 0.0086781331 3663.3819
157 -154.1942579804 0.151E-03 0.2602701356 0.0086764343 3677.0665
159 -154.1942788337 0.149E-03 0.2603577195 0.0086811457 3688.2049
160 -154.1942978838 0.149E-03 0.2604514232 0.0086849645 3711.5701
162 -154.1943434110 0.151E-03 0.2607273333 0.0086927809 3732.8037
163 -154.1943475514 0.147E-03 0.2607541079 0.0086932963 3738.1486
165 -154.1943797147 0.147E-03 0.2608989331 0.0087001149 3756.0659
168 -154.1943622885 0.144E-03 0.2608153149 0.0086962073 3789.6764
172 -154.1943719943 0.142E-03 0.2609157416 0.0086968134 3839.0060
181 -154.1943493846 0.137E-03 0.2607670829 0.0086933304 3870.7585
182 -154.1943497206 0.136E-03 0.2607610160 0.0086935576 3872.6786
184 -154.1943410209 0.135E-03 0.2607050108 0.0086921070 3897.1674
186 -154.1943410166 0.134E-03 0.2606896533 0.0086924670 3905.3523
188 -154.1943288300 0.131E-03 0.2606079685 0.0086907059 3927.0052
189 -154.1943444405 0.132E-03 0.2607031515 0.0086934408 3949.1436
191 -154.1943497228 0.130E-03 0.2607516321 0.0086939050 3965.6951
193 -154.1943299283 0.128E-03 0.2606338956 0.0086905417 3975.8952
197 -154.1943381778 0.126E-03 0.2606849530 0.0086919613 3992.8286
198 -154.1943457445 0.125E-03 0.2607332478 0.0086930081 4019.1351
201 -154.1943511203 0.123E-03 0.2607726016 0.0086938170 4037.5962
207 -154.1943342888 0.120E-03 0.2606684036 0.0086911087 4063.7605
213 -154.1943114232 0.118E-03 0.2605489570 0.0086867563 4073.3259
215 -154.1943330563 0.118E-03 0.2606854815 0.0086903488 4084.3416
216 -154.1943164232 0.119E-03 0.2605773338 0.0086876990 4093.3245
218 -154.1943189270 0.118E-03 0.2605918800 0.0086882013 4099.5566
221 -154.1943478764 0.118E-03 0.2607810814 0.0086928320 4113.8015
222 -154.1943510753 0.117E-03 0.2608011756 0.0086934081 4115.8944
224 -154.1943600983 0.117E-03 0.2608694522 0.0086947001 4162.9194
228 -154.1943629660 0.116E-03 0.2609057910 0.0086947580 4169.1826
229 -154.1943643320 0.115E-03 0.2609314674 0.0086945589 4171.7709
230 -154.1943630597 0.115E-03 0.2609164875 0.0086944472 4183.6841
231 -154.1943653610 0.114E-03 0.2609201236 0.0086950923 4198.8351
232 -154.1943513696 0.114E-03 0.2608722279 0.0086914847 4206.6179
234 -154.1943632819 0.114E-03 0.2609503899 0.0086933488 4215.7121
237 -154.1943594687 0.113E-03 0.2609186567 0.0086929209 4217.9762
240 -154.1943566371 0.112E-03 0.2608902805 0.0086926965 4228.3877
242 -154.1943634028 0.111E-03 0.2609241229 0.0086940326 4239.0841
245 -154.1943692571 0.110E-03 0.2609735328 0.0086945720 4274.8736
248 -154.1943969770 0.109E-03 0.2611178417 0.0086999160 4277.4677
250 -154.1943885249 0.109E-03 0.2610628419 0.0086985626 4283.3772
254 -154.1943987524 0.108E-03 0.2611381420 0.0087000047 4296.7742
257 -154.1943946768 0.107E-03 0.2611210021 0.0086992517 4301.0794
258 -154.1944003958 0.107E-03 0.2611560214 0.0087002502 4317.5165
259 -154.1943881961 0.107E-03 0.2610820634 0.0086981534 4331.2441
263 -154.1943732817 0.106E-03 0.2609635795 0.0086964434 4340.9011
264 -154.1943703100 0.106E-03 0.2609478370 0.0086958990 4363.9251
267 -154.1943513192 0.106E-03 0.2608418767 0.0086924172 4384.4486
270 -154.1943562240 0.105E-03 0.2608683096 0.0086932555 4393.7031
272 -154.1943792085 0.106E-03 0.2609911136 0.0086976116 4414.5817
276 -154.1943690238 0.104E-03 0.2609518310 0.0086954434 4426.6653
281 -154.1943716495 0.102E-03 0.2609918126 0.0086953066 4443.6560
289 -154.1944021676 0.101E-03 0.2612088679 0.0086996083 4460.2241
290 -154.1943946861 0.101E-03 0.2611636355 0.0086983768 4476.1329
292 -154.1943969799 0.100E-03 0.2611770432 0.0086987463 4486.7311
294 -154.1943818468 0.100E-03 0.2610872680 0.0086960894 4530.6681
302 -154.1943636929 0.995E-04 0.2610202047 0.0086917860 4533.3787
306 -154.1943702227 0.990E-04 0.2610700037 0.0086926306 4562.3411
308 -154.1943750398 0.988E-04 0.2610929539 0.0086935902 4578.4169
312 -154.1943727208 0.979E-04 0.2610666845 0.0086934377 4585.2602
317 -154.1943868983 0.961E-04 0.2611431216 0.0086960944 4608.2034
322 -154.1943720011 0.950E-04 0.2610395033 0.0086938570 4615.8921
324 -154.1943668086 0.951E-04 0.2610107841 0.0086929228 4631.6091
328 -154.1943542779 0.949E-04 0.2609422728 0.0086905834 4633.4301
331 -154.1943495545 0.941E-04 0.2609122225 0.0086898277 4665.9254
335 -154.1943580720 0.934E-04 0.2609598422 0.0086913778 4671.1095
342 -154.1943643288 0.929E-04 0.2609704313 0.0086932527 4685.9071
343 -154.1943654894 0.926E-04 0.2609753748 0.0086934877 4726.0463
359 -154.1943523824 0.904E-04 0.2609288934 0.0086903996 4730.2379
362 -154.1943724549 0.909E-04 0.2610357447 0.0086941519 4739.1371
365 -154.1943815601 0.907E-04 0.2611023008 0.0086954921 4744.2243
========== ================= =========== =============== =============== =================
n_d = 14397155
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.469669 GB ] [ VIRT MEM : 18.946754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23331.758594 s ] [ CPU TIME: 1586418.869341 s ] <<<<< ..
* Number of generators 14085845
.. >>>>> [ RES MEM : 12.469669 GB ] [ VIRT MEM : 18.946754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23331.789076 s ] [ CPU TIME: 1586418.899700 s ] <<<<< ..
* Number of selectors 14085845
* 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 0.9224932828477388
Summary at N_det = 14397155
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14790281
# PT2 -0.04648618 0.00009016
# rPT2 -0.04608539 0.00008939
#
# E+PT2 -154.19438899 0.00009016
# E+rPT2 -154.19398820 0.00008939
# ============ =============================
N_det = 14397155
N_states = 1
N_sop = 452797
* State 1
< S^2 > = 9.098534672688099E-012
E = -154.147902808358
Variance = 0.261155139102903
PT norm = 9.325535123824927E-002
PT2 = -4.648617667471381E-002
rPT2 = -4.608539227106909E-002
E+PT2 = -154.194388985032 +/- 9.016423514308610E-005
E+rPT2 = -154.193988200629 +/- 8.938687675836094E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.268056051881
Vee = 149.407616863071
Vecp = 0.000000000000000E+000
T = 154.262716773407
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0501 -154.20101565
-0.0531 -154.20037829
-0.0561 -154.20078433
-0.0603 -154.19996931
-0.0652 -154.20009028
-0.0711 -154.20043976
-0.0811 -154.20135532
=========== ===================
* Number of unique beta determinants 1634254
* Number of unique alpha determinants 1634254
.. >>>>> [ RES MEM : 15.601154 GB ] [ VIRT MEM : 24.903221 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26177.045347 s ] [ CPU TIME: 1783980.188860 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 28794338
* Number of threads for diagonalization 72
* Memory(Gb) 43.01511194929481
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1479028084 0.000000 0.129E-02
2 -154.1539447264 0.000000 0.155E-03
3 -154.1541116781 0.000000 0.175E-04
4 -154.1541383127 0.000000 0.159E-05
5 -154.1541419064 0.000000 0.378E-06
6 -154.1541427569 0.000000 0.606E-07
7 -154.1541429456 0.000000 0.208E-07
8 -154.1541430587 0.000000 0.191E-07
9 -154.1541431291 0.000000 0.614E-08
10 -154.1541431461 0.000000 0.111E-08
11 -154.1541431493 0.000000 0.214E-09
12 -154.1541431499 0.000000 0.378E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 46.061779 GB ] [ VIRT MEM : 57.909092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60181.765394 s ] [ CPU TIME: 4139559.939165 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.383381 GB ] [ VIRT MEM : 24.654190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60184.814818 s ] [ CPU TIME: 4139567.711997 s ] <<<<< ..
* Energy of state 1 -154.1541431498547
* S^2 of state 1 0.3336730413766343E-10
* Saved determinants 28794338
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.482727 GB ] [ VIRT MEM : 23.250038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60532.528619 s ] [ CPU TIME: 4143957.035635 s ] <<<<< ..
* Number of generators 28224403
.. >>>>> [ RES MEM : 15.482727 GB ] [ VIRT MEM : 23.250038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60532.591935 s ] [ CPU TIME: 4143961.583937 s ] <<<<< ..
* Number of selectors 28224403
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1541431498547
.. >>>>> [ RES MEM : 20.142048 GB ] [ VIRT MEM : 26.425392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60555.397906 s ] [ CPU TIME: 4144938.676348 s ] <<<<< ..
* Number of generators 28224403
.. >>>>> [ RES MEM : 20.142048 GB ] [ VIRT MEM : 26.425392 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60555.458796 s ] [ CPU TIME: 4144938.737032 s ] <<<<< ..
* Number of selectors 28224403
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 28529656
* Number of fragmented tasks 8016
* Number of threads for PT2 72
* Memory (Gb) 12.08732391078025
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1950280207 0.334E-03 0.2340645850 0.0075217024 1076.2205
4 -154.1950105837 0.177E-03 0.2333431309 0.0075408625 1305.2875
5 -154.1950196708 0.222E-03 0.2339140588 0.0075192274 1429.3071
6 -154.1949463948 0.136E-03 0.2336240029 0.0074992503 1680.7645
7 -154.1952029077 0.280E-03 0.2350281788 0.0075463075 1753.5965
8 -154.1951117668 0.273E-03 0.2345103622 0.0075309992 2007.8728
9 -154.1949698404 0.306E-03 0.2334446985 0.0075123498 2168.7314
11 -154.1950880432 0.289E-03 0.2337662255 0.0075424455 2224.9486
12 -154.1951054988 0.302E-03 0.2338113075 0.0075464617 2306.3775
13 -154.1956413861 0.597E-03 0.2367358146 0.0076475757 2309.7616
14 -154.1955953017 0.554E-03 0.2365014928 0.0076379463 2482.0845
15 -154.1952731186 0.611E-03 0.2348104365 0.0075746910 2578.2405
17 -154.1953271401 0.564E-03 0.2350607049 0.0075856670 2640.5135
18 -154.1952147601 0.543E-03 0.2343930697 0.0075650900 2731.5334
19 -154.1952767014 0.522E-03 0.2346130212 0.0075801064 2877.7114
20 -154.1950888118 0.530E-03 0.2335972119 0.0075446523 3017.7134
23 -154.1950945405 0.470E-03 0.2335752420 0.0075474010 3063.9791
24 -154.1950825002 0.450E-03 0.2333811711 0.0075484652 3196.8705
26 -154.1952077503 0.427E-03 0.2340225029 0.0075740280 3212.1248
27 -154.1952927853 0.419E-03 0.2346638964 0.0075847585 3329.5905
28 -154.1952358415 0.404E-03 0.2345261273 0.0075689246 3477.5486
29 -154.1953221981 0.400E-03 0.2351260091 0.0075808640 3537.0615
30 -154.1953606229 0.388E-03 0.2354839824 0.0075838037 3633.3532
31 -154.1953018249 0.380E-03 0.2350748921 0.0075761658 3737.5235
32 -154.1953259354 0.364E-03 0.2352027774 0.0075813757 3798.8564
33 -154.1953497737 0.354E-03 0.2354975025 0.0075812134 3830.6865
34 -154.1953137751 0.345E-03 0.2352633976 0.0075755008 3957.6985
35 -154.1953108521 0.322E-03 0.2354359408 0.0075679103 3990.7056
36 -154.1952921265 0.313E-03 0.2352301194 0.0075676266 4035.0936
37 -154.1954425923 0.340E-03 0.2361427366 0.0075930407 4070.9745
39 -154.1954940786 0.328E-03 0.2365181279 0.0076007416 4173.9655
41 -154.1954568249 0.319E-03 0.2362407408 0.0075967064 4273.9890
42 -154.1954673481 0.311E-03 0.2362469460 0.0076008614 4336.4249
43 -154.1954064380 0.305E-03 0.2359527075 0.0075887265 4396.4876
44 -154.1954419566 0.300E-03 0.2360874272 0.0075968735 4461.7095
45 -154.1954186396 0.294E-03 0.2359479409 0.0075929460 4512.4689
47 -154.1953172023 0.301E-03 0.2353802542 0.0075749135 4582.8353
48 -154.1953867452 0.303E-03 0.2356866647 0.0075899965 4594.4274
50 -154.1953939091 0.297E-03 0.2356463525 0.0075948134 4671.7593
51 -154.1954246820 0.293E-03 0.2358469032 0.0075995926 4722.9185
52 -154.1953584404 0.282E-03 0.2354837503 0.0075876248 4759.8405
54 -154.1952898784 0.277E-03 0.2351132778 0.0075747002 4836.3574
58 -154.1952739882 0.260E-03 0.2350401019 0.0075714863 4990.9484
63 -154.1953836319 0.245E-03 0.2358387703 0.0075866787 5078.9349
67 -154.1953140849 0.229E-03 0.2354725899 0.0075736454 5166.4365
74 -154.1952426764 0.219E-03 0.2351820851 0.0075579470 5221.7775
75 -154.1952109862 0.218E-03 0.2349456362 0.0075539690 5254.6959
77 -154.1951940035 0.215E-03 0.2348053155 0.0075521409 5266.4608
78 -154.1951917061 0.213E-03 0.2347617681 0.0075526269 5282.5501
80 -154.1951590915 0.210E-03 0.2345481494 0.0075475836 5319.8418
81 -154.1951297837 0.209E-03 0.2343811823 0.0075423875 5361.5443
84 -154.1951638778 0.208E-03 0.2345810504 0.0075488169 5418.8823
85 -154.1951594876 0.206E-03 0.2345688227 0.0075479534 5422.5425
86 -154.1951648001 0.204E-03 0.2346039079 0.0075486290 5426.6411
87 -154.1951802968 0.202E-03 0.2347034787 0.0075512913 5488.7530
89 -154.1952177556 0.198E-03 0.2349351261 0.0075574953 5521.9372
91 -154.1952564857 0.197E-03 0.2351368084 0.0075648768 5538.2531
92 -154.1952422543 0.195E-03 0.2350502153 0.0075625094 5571.1639
93 -154.1952676008 0.195E-03 0.2351932805 0.0075669241 5586.9429
95 -154.1952349289 0.192E-03 0.2349916570 0.0075615827 5594.0491
96 -154.1952276508 0.190E-03 0.2349686147 0.0075595877 5629.9035
97 -154.1952090205 0.189E-03 0.2348665332 0.0075562097 5642.1393
98 -154.1951764838 0.189E-03 0.2346713317 0.0075507178 5721.7883
103 -154.1952251294 0.181E-03 0.2348616651 0.0075619202 5728.6662
104 -154.1952211359 0.180E-03 0.2348398215 0.0075611346 5734.3211
105 -154.1952130426 0.178E-03 0.2347964628 0.0075595631 5792.9812
107 -154.1952017796 0.176E-03 0.2347127627 0.0075580743 5806.7857
109 -154.1952269374 0.171E-03 0.2348087732 0.0075639232 5838.7956
111 -154.1952403419 0.168E-03 0.2349016326 0.0075660351 5851.7054
112 -154.1952176387 0.168E-03 0.2347668174 0.0075620917 5865.0697
113 -154.1952221279 0.167E-03 0.2347910123 0.0075630835 5875.0474
114 -154.1952024670 0.167E-03 0.2346571689 0.0075600361 5930.3952
117 -154.1952097292 0.165E-03 0.2346783866 0.0075617726 5935.6372
118 -154.1951846390 0.161E-03 0.2344886498 0.0075585413 5938.7586
120 -154.1951877410 0.159E-03 0.2344896554 0.0075595213 6011.9030
123 -154.1951823756 0.157E-03 0.2344492968 0.0075588009 6042.5106
124 -154.1951548956 0.155E-03 0.2343097959 0.0075532596 6067.1637
125 -154.1951560492 0.154E-03 0.2343088884 0.0075535780 6133.3857
126 -154.1951225333 0.157E-03 0.2341202341 0.0075475713 6137.7634
128 -154.1951211499 0.156E-03 0.2341045691 0.0075476964 6195.9757
131 -154.1951064281 0.156E-03 0.2340017722 0.0075457165 6219.9571
134 -154.1951105585 0.153E-03 0.2340400509 0.0075459846 6253.7465
136 -154.1950782726 0.151E-03 0.2339005318 0.0075388103 6261.3604
137 -154.1950793144 0.150E-03 0.2338952828 0.0075392659 6277.7974
138 -154.1950700736 0.149E-03 0.2338313922 0.0075379549 6306.8679
139 -154.1950710997 0.148E-03 0.2338361046 0.0075380922 6335.0096
141 -154.1951345752 0.152E-03 0.2342370132 0.0075484222 6355.2387
143 -154.1951564861 0.152E-03 0.2343579496 0.0075527236 6402.0649
146 -154.1951850697 0.147E-03 0.2345479215 0.0075568144 6449.8985
147 -154.1951826879 0.146E-03 0.2345269820 0.0075564615 6477.1754
148 -154.1952008935 0.146E-03 0.2346050150 0.0075605138 6481.1730
149 -154.1951813242 0.147E-03 0.2344932041 0.0075569583 6494.6700
152 -154.1952036347 0.147E-03 0.2346498867 0.0075599424 6526.2558
153 -154.1952100646 0.146E-03 0.2346888422 0.0075611815 6554.9307
154 -154.1951934030 0.146E-03 0.2346141009 0.0075576947 6592.8095
155 -154.1952095524 0.146E-03 0.2346750602 0.0075613557 6615.0846
156 -154.1952061346 0.145E-03 0.2346416134 0.0075611232 6628.1705
157 -154.1952174590 0.144E-03 0.2347146121 0.0075629952 6682.4986
160 -154.1952372676 0.143E-03 0.2348525759 0.0075658013 6685.2185
161 -154.1952511812 0.143E-03 0.2349278635 0.0075684878 6711.7295
165 -154.1952851282 0.143E-03 0.2351471522 0.0075739296 6754.5025
167 -154.1952851356 0.142E-03 0.2351683292 0.0075732776 6802.5946
168 -154.1952953891 0.142E-03 0.2352284260 0.0075750787 6810.8455
169 -154.1952833974 0.142E-03 0.2351754363 0.0075726091 6865.4436
172 -154.1952991819 0.140E-03 0.2352482424 0.0075758999 6875.8395
173 -154.1952964442 0.139E-03 0.2352469000 0.0075749235 6880.8538
174 -154.1952867519 0.139E-03 0.2351815589 0.0075735735 6906.5875
175 -154.1952757874 0.138E-03 0.2351151338 0.0075716571 6916.0026
176 -154.1952694529 0.138E-03 0.2350943905 0.0075701485 6954.5116
177 -154.1952556439 0.138E-03 0.2350128584 0.0075677392 6966.3215
181 -154.1952775712 0.134E-03 0.2351140606 0.0075722964 6977.6322
182 -154.1952747394 0.133E-03 0.2350938758 0.0075719880 7019.9304
186 -154.1952859117 0.131E-03 0.2351264502 0.0075748523 7031.4376
188 -154.1952856378 0.129E-03 0.2351187227 0.0075750736 7100.9856
190 -154.1953180763 0.130E-03 0.2352888896 0.0075812408 7110.4565
192 -154.1953411527 0.128E-03 0.2354542947 0.0075847311 7123.0755
193 -154.1953306625 0.128E-03 0.2354105019 0.0075824522 7132.9685
194 -154.1953176140 0.128E-03 0.2353309843 0.0075802140 7182.5898
198 -154.1953070811 0.125E-03 0.2352473480 0.0075788727 7220.8260
201 -154.1953116251 0.124E-03 0.2352724223 0.0075797723 7223.3481
202 -154.1953029929 0.124E-03 0.2352185469 0.0075783759 7233.3744
203 -154.1953032139 0.123E-03 0.2352156794 0.0075785124 7243.3456
205 -154.1952767679 0.123E-03 0.2350338959 0.0075744971 7249.9521
207 -154.1952665884 0.122E-03 0.2349914279 0.0075722343 7306.6935
213 -154.1952382128 0.120E-03 0.2348042432 0.0075678350 7311.7924
215 -154.1952370409 0.119E-03 0.2348010411 0.0075675238 7320.8664
216 -154.1952285670 0.119E-03 0.2347630292 0.0075657333 7338.4564
217 -154.1952528566 0.121E-03 0.2349034338 0.0075700309 7353.0533
218 -154.1952646261 0.121E-03 0.2349649843 0.0075723649 7378.9748
220 -154.1952673027 0.120E-03 0.2349668787 0.0075731982 7407.3084
221 -154.1952643907 0.120E-03 0.2349484586 0.0075727770 7438.6886
222 -154.1952711089 0.119E-03 0.2349852865 0.0075740710 7439.7598
226 -154.1952826727 0.117E-03 0.2350640506 0.0075757853 7488.2276
228 -154.1952564966 0.117E-03 0.2349035219 0.0075713862 7491.4296
230 -154.1952497649 0.117E-03 0.2348503551 0.0075705391 7523.8757
232 -154.1952432424 0.115E-03 0.2348024855 0.0075695855 7542.6326
234 -154.1952468082 0.114E-03 0.2348296984 0.0075700112 7545.6047
235 -154.1952403456 0.114E-03 0.2347949756 0.0075688513 7570.6468
236 -154.1952475945 0.114E-03 0.2348336157 0.0075702408 7577.1595
242 -154.1952402145 0.112E-03 0.2348134909 0.0075681592 7618.8366
245 -154.1952259544 0.111E-03 0.2347514370 0.0075651812 7629.6602
247 -154.1952178656 0.111E-03 0.2346910708 0.0075640999 7675.6795
248 -154.1952221808 0.110E-03 0.2347238513 0.0075645992 7691.7780
252 -154.1952257672 0.108E-03 0.2347487437 0.0075652355 7712.8354
258 -154.1952328237 0.108E-03 0.2347816931 0.0075667870 7735.6365
259 -154.1952282433 0.107E-03 0.2347626194 0.0075657359 7768.4954
260 -154.1952269276 0.107E-03 0.2347479413 0.0075657111 7786.4655
263 -154.1952478451 0.107E-03 0.2348796492 0.0075691082 7844.2145
267 -154.1952073143 0.108E-03 0.2346014324 0.0075631599 7847.3630
268 -154.1952091795 0.107E-03 0.2346174450 0.0075633115 7863.4665
269 -154.1952285016 0.108E-03 0.2347377171 0.0075664927 7873.2112
271 -154.1952328172 0.108E-03 0.2347606942 0.0075672762 7889.6215
272 -154.1952304213 0.107E-03 0.2347510467 0.0075667619 7909.9674
276 -154.1952222506 0.106E-03 0.2347162595 0.0075650707 7943.3455
278 -154.1952074671 0.106E-03 0.2346305702 0.0075623725 7949.9227
280 -154.1952173059 0.107E-03 0.2346923191 0.0075639154 7997.4470
287 -154.1951899059 0.105E-03 0.2345068173 0.0075598743 8041.4921
292 -154.1951980975 0.105E-03 0.2345558888 0.0075611656 8054.7447
294 -154.1952058756 0.105E-03 0.2345911130 0.0075627668 8075.3214
297 -154.1951950234 0.104E-03 0.2345334971 0.0075607127 8131.6496
298 -154.1952045953 0.104E-03 0.2345858496 0.0075625217 8140.5424
303 -154.1952457425 0.107E-03 0.2348282991 0.0075696381 8169.9865
307 -154.1952409882 0.106E-03 0.2348182972 0.0075683209 8195.5518
310 -154.1952350698 0.105E-03 0.2347928602 0.0075670738 8223.3420
312 -154.1952190460 0.105E-03 0.2347090010 0.0075640267 8285.0666
317 -154.1952260019 0.104E-03 0.2347459973 0.0075652457 8287.7826
322 -154.1952351800 0.103E-03 0.2347786680 0.0075673968 8303.6170
327 -154.1952500498 0.102E-03 0.2348746294 0.0075697392 8304.7245
328 -154.1952484223 0.102E-03 0.2348631031 0.0075694892 8342.6294
329 -154.1952380678 0.102E-03 0.2348025748 0.0075677158 8367.0945
331 -154.1952334599 0.101E-03 0.2347776149 0.0075669196 8391.2614
340 -154.1952158823 0.998E-04 0.2346896222 0.0075634430 8410.0314
342 -154.1952029209 0.997E-04 0.2346092343 0.0075613077 8425.4416
344 -154.1952058934 0.993E-04 0.2346196481 0.0075620154 8444.9629
346 -154.1952059111 0.988E-04 0.2346132146 0.0075622195 8473.3545
350 -154.1951895717 0.982E-04 0.2345131405 0.0075594535 8502.7998
359 -154.1951791513 0.971E-04 0.2344974631 0.0075566893 8521.2442
361 -154.1951791497 0.970E-04 0.2345027613 0.0075565255 8540.0598
364 -154.1951816125 0.965E-04 0.2345207254 0.0075568835 8541.7947
367 -154.1951874047 0.960E-04 0.2345429930 0.0075581979 8584.8444
369 -154.1951868720 0.956E-04 0.2345441402 0.0075579471 8591.0258
371 -154.1951748563 0.956E-04 0.2344729968 0.0075558583 8635.9065
379 -154.1951757620 0.946E-04 0.2344664359 0.0075563544 8684.1353
385 -154.1951635683 0.939E-04 0.2343938229 0.0075542486 8686.2989
387 -154.1951662647 0.938E-04 0.2344158773 0.0075545639 8720.4555
388 -154.1951629603 0.936E-04 0.2343916312 0.0075541002 8738.2382
393 -154.1951667713 0.928E-04 0.2344273852 0.0075543700 8756.8466
397 -154.1951835901 0.923E-04 0.2345042270 0.0075578656 8760.0924
398 -154.1951825375 0.921E-04 0.2344999895 0.0075576133 8812.4185
403 -154.1951616208 0.917E-04 0.2343706698 0.0075541290 8820.9295
405 -154.1951585158 0.913E-04 0.2343471390 0.0075536614 8842.3306
411 -154.1951600913 0.907E-04 0.2343709695 0.0075535851 8856.4276
415 -154.1951478676 0.907E-04 0.2343082389 0.0075512702 8859.4141
418 -154.1951445530 0.901E-04 0.2342916722 0.0075506001 8891.3041
422 -154.1951543741 0.905E-04 0.2343531772 0.0075522015 8900.2696
424 -154.1951569835 0.902E-04 0.2343747165 0.0075525292 8905.4168
425 -154.1951640074 0.903E-04 0.2344155094 0.0075537530 8941.4524
430 -154.1951592245 0.901E-04 0.2343791676 0.0075531362 8945.5875
432 -154.1951563400 0.897E-04 0.2343592441 0.0075526927 8981.2214
440 -154.1951507397 0.893E-04 0.2343382004 0.0075514184 9003.4018
441 -154.1951588389 0.894E-04 0.2343876874 0.0075527787 9007.0754
445 -154.1951668477 0.892E-04 0.2344308232 0.0075543037 9010.7125
452 -154.1951565014 0.883E-04 0.2343804686 0.0075522599 9046.6225
453 -154.1951538435 0.881E-04 0.2343610022 0.0075518731 9056.2048
454 -154.1951549421 0.879E-04 0.2343655534 0.0075521055 9066.6356
457 -154.1951599773 0.878E-04 0.2343953187 0.0075530035 9080.1285
467 -154.1951567529 0.869E-04 0.2343826272 0.0075523723 9105.3292
474 -154.1951361004 0.862E-04 0.2342748502 0.0075483389 9138.8067
479 -154.1951257005 0.857E-04 0.2342067603 0.0075467405 9178.0902
481 -154.1951279301 0.853E-04 0.2342185284 0.0075471568 9179.2945
484 -154.1951295833 0.853E-04 0.2342235545 0.0075475513 9213.4177
489 -154.1951232273 0.846E-04 0.2341679159 0.0075468780 9221.7066
494 -154.1951205801 0.843E-04 0.2341480052 0.0075464852 9230.8471
502 -154.1951292130 0.836E-04 0.2341952162 0.0075480646 9250.3838
507 -154.1951236542 0.820E-04 0.2341695128 0.0075469123 9275.4194
511 -154.1951261476 0.819E-04 0.2341795231 0.0075474990 9276.5042
512 -154.1951281276 0.818E-04 0.2341899939 0.0075478718 9352.8343
========== ================= =========== =============== =============== =================
n_d = 28794338
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.018990 GB ] [ VIRT MEM : 35.909210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70018.127232 s ] [ CPU TIME: 4809427.250627 s ] <<<<< ..
* Number of generators 28224403
.. >>>>> [ RES MEM : 24.018990 GB ] [ VIRT MEM : 35.909210 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70018.185670 s ] [ CPU TIME: 4809427.308870 s ] <<<<< ..
* Number of selectors 28224403
* 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 0.9316443992214242
Summary at N_det = 28794338
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15414315
# PT2 -0.04101019 0.00008051
# rPT2 -0.04070278 0.00007991
#
# E+PT2 -154.19515334 0.00008051
# E+rPT2 -154.19484593 0.00007991
# ============ =============================
N_det = 28794338
N_states = 1
N_sop = 888723
* State 1
< S^2 > = 3.336730413766343E-011
E = -154.154143149855
Variance = 0.234331281178703
PT norm = 8.690531324231152E-002
PT2 = -4.101019028170930E-002
rPT2 = -4.070278116465158E-002
E+PT2 = -154.195153340136 +/- 8.050860325330442E-005
E+rPT2 = -154.194845931019 +/- 7.990511718138814E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.269445943433
Vee = 149.390109081722
Vecp = 0.000000000000000E+000
T = 154.275374104812
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0461 -154.20133200
-0.0501 -154.20121443
-0.0531 -154.20087912
-0.0561 -154.20097194
-0.0603 -154.20045266
-0.0652 -154.20040786
-0.0711 -154.20057540
=========== ===================
* Number of unique beta determinants 2543244
* Number of unique alpha determinants 2543244
.. >>>>> [ RES MEM : 29.127171 GB ] [ VIRT MEM : 40.093536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81448.654105 s ] [ CPU TIME: 5598093.601552 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 57588710
* Number of threads for diagonalization 72
* Memory(Gb) 83.88760199025273
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1541431505 0.000000 0.162E-02
2 -154.1618299167 0.000000 0.236E-03
3 -154.1620851656 0.000000 0.257E-04
4 -154.1621276883 0.000000 0.258E-05
5 -154.1621336920 0.000000 0.663E-06
6 -154.1621352345 0.000000 0.128E-06
7 -154.1621357015 0.000000 0.568E-07
8 -154.1621360244 0.000000 0.453E-07
9 -154.1621362071 0.000000 0.160E-07
10 -154.1621362513 0.000000 0.373E-08
11 -154.1621362618 0.000000 0.898E-09
12 -154.1621362643 0.000000 0.239E-09
13 -154.1621362650 0.000000 0.649E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 92.636299 GB ] [ VIRT MEM : 106.171677 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230086.333150 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 28.705044 GB ] [ VIRT MEM : 39.664333 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230092.998750 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1621362649904
* S^2 of state 1 0.2874014550452272E-10
* Saved determinants 57588710
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.005802 GB ] [ VIRT MEM : 34.324760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230797.788961 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 56499068
.. >>>>> [ RES MEM : 28.005802 GB ] [ VIRT MEM : 34.324760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230797.915674 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 56499068
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1621362649904
.. >>>>> [ RES MEM : 38.004009 GB ] [ VIRT MEM : 44.340885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230847.401249 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 56499068
.. >>>>> [ RES MEM : 38.004009 GB ] [ VIRT MEM : 44.340885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 230847.522333 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 56499068
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 56809173
* Number of fragmented tasks 8245
* Number of threads for PT2 72
* Memory (Gb) 14.99843061104417
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1952229713 0.223E-02 0.1923317935 0.0060007765 1904.8312
4 -154.1953525545 0.141E-02 0.1933195831 0.0060151665 2248.9948
5 -154.1948886453 0.128E-02 0.1904231760 0.0059375443 2680.0776
6 -154.1952406121 0.111E-02 0.1935434765 0.0059688953 3010.8584
7 -154.1961249388 0.134E-02 0.1990519977 0.0061126547 3320.2748
8 -154.1958211288 0.118E-02 0.1974722127 0.0060549735 3683.8435
9 -154.1959743943 0.105E-02 0.1982099773 0.0060852731 3968.1425
10 -154.1961121591 0.978E-03 0.1989123105 0.0061126619 4048.9217
11 -154.1961188746 0.875E-03 0.1986921430 0.0061197428 4166.1363
12 -154.1962419029 0.819E-03 0.1994118527 0.0061425319 4315.6681
13 -154.1961646781 0.752E-03 0.1991955115 0.0061255383 4384.3711
14 -154.1961297343 0.696E-03 0.1989907782 0.0061198758 4678.3027
15 -154.1959524354 0.682E-03 0.1978980896 0.0060891155 4851.8538
18 -154.1962986680 0.605E-03 0.1998613463 0.0061532422 5134.8612
19 -154.1962534380 0.533E-03 0.1995191370 0.0061459150 5375.5301
20 -154.1963315171 0.512E-03 0.2001705496 0.0061549894 5529.4094
21 -154.1964849822 0.510E-03 0.2010710921 0.0061816506 5577.8611
22 -154.1965375461 0.513E-03 0.2013546381 0.0061926245 5716.8796
23 -154.1965387839 0.490E-03 0.2013685249 0.0061926280 5813.1195
24 -154.1966299783 0.478E-03 0.2019075980 0.0062072708 5996.0177
26 -154.1965571805 0.480E-03 0.2014219734 0.0061964460 6000.8312
27 -154.1964974712 0.465E-03 0.2009991346 0.0061876134 6230.1825
28 -154.1963409448 0.441E-03 0.2002743657 0.0061543291 6422.9136
29 -154.1964639072 0.444E-03 0.2011195984 0.0061720207 6702.4617
30 -154.1963728644 0.438E-03 0.2005592006 0.0061562289 6770.4375
31 -154.1962926630 0.427E-03 0.2000008583 0.0061443590 6896.6858
32 -154.1963880346 0.424E-03 0.2006205553 0.0061591472 7038.6535
33 -154.1963398543 0.414E-03 0.2003548403 0.0061496046 7190.3542
34 -154.1961915892 0.406E-03 0.1995147866 0.0061219802 7375.3597
35 -154.1961762962 0.394E-03 0.1994147225 0.0061202576 7410.8268
36 -154.1961325546 0.385E-03 0.1991298626 0.0061134592 7637.8004
38 -154.1960686197 0.370E-03 0.1987919023 0.0061019117 7641.9352
39 -154.1961408982 0.369E-03 0.1992684462 0.0061130578 7780.3956
41 -154.1962253257 0.360E-03 0.1998029577 0.0061272365 7933.9818
42 -154.1962572913 0.352E-03 0.2000061956 0.0061322099 8073.5249
43 -154.1961740028 0.350E-03 0.1995302052 0.0061161109 8227.6528
44 -154.1962183831 0.345E-03 0.1997705517 0.0061251557 8394.8648
45 -154.1962075342 0.326E-03 0.1997666708 0.0061203247 8396.9884
46 -154.1961557646 0.323E-03 0.1994128381 0.0061127248 8437.3039
47 -154.1961347994 0.316E-03 0.1992951435 0.0061086265 8686.4972
50 -154.1960643122 0.306E-03 0.1989757259 0.0060927571 8764.4556
51 -154.1960731085 0.294E-03 0.1989941524 0.0060953630 8858.6587
52 -154.1960063218 0.296E-03 0.1985756428 0.0060843859 8962.5443
53 -154.1959953777 0.291E-03 0.1985182820 0.0060823697 9084.1499
55 -154.1960549457 0.284E-03 0.1989147090 0.0060921953 9144.2602
56 -154.1960387334 0.279E-03 0.1988488316 0.0060885273 9151.9615
59 -154.1960777604 0.272E-03 0.1990208273 0.0060966967 9205.2555
60 -154.1960643750 0.264E-03 0.1989532465 0.0060938404 9243.0815
61 -154.1960940805 0.262E-03 0.1991379955 0.0060991799 9322.0905
62 -154.1960965813 0.257E-03 0.1991807263 0.0060987324 9337.2325
63 -154.1961037588 0.255E-03 0.1991860767 0.0061011453 9390.4786
64 -154.1960740348 0.253E-03 0.1990102521 0.0060960022 9398.5961
65 -154.1960369832 0.252E-03 0.1987787275 0.0060898774 9429.4014
67 -154.1960374907 0.244E-03 0.1987771106 0.0060898816 9467.3857
68 -154.1960082591 0.242E-03 0.1985930034 0.0060849228 9496.7827
69 -154.1960084699 0.238E-03 0.1986130739 0.0060844308 9530.7872
70 -154.1959915922 0.235E-03 0.1985452884 0.0060806429 9585.4888
71 -154.1960171899 0.233E-03 0.1987103665 0.0060846831 9631.5412
72 -154.1960206281 0.230E-03 0.1987545753 0.0060848197 9648.4112
74 -154.1960959380 0.230E-03 0.1992261166 0.0060971917 9710.9743
75 -154.1961333888 0.229E-03 0.1994811334 0.0061028807 9789.3916
77 -154.1960805216 0.226E-03 0.1991039876 0.0060956562 9885.1930
78 -154.1960720665 0.224E-03 0.1990550130 0.0060941464 9935.3009
80 -154.1960357575 0.222E-03 0.1987855802 0.0060897976 10013.8111
81 -154.1960374317 0.219E-03 0.1988046320 0.0060899867 10019.7521
82 -154.1960198458 0.217E-03 0.1986644594 0.0060877781 10086.1383
83 -154.1960263626 0.214E-03 0.1987088573 0.0060886822 10089.8526
84 -154.1960335624 0.214E-03 0.1987553736 0.0060897664 10144.5505
86 -154.1961227795 0.218E-03 0.1992498451 0.0061061968 10214.4494
87 -154.1961784610 0.223E-03 0.1995997850 0.0061154201 10279.8675
89 -154.1962194883 0.221E-03 0.1998559290 0.0061223363 10317.1826
91 -154.1961947596 0.218E-03 0.1996839304 0.0061187848 10379.3355
92 -154.1962032423 0.216E-03 0.1997178471 0.0061207838 10448.1702
93 -154.1961834749 0.215E-03 0.1995913875 0.0061175926 10561.1816
97 -154.1962323444 0.212E-03 0.1998740016 0.0061258752 10609.2691
100 -154.1962484268 0.207E-03 0.1999852881 0.0061281724 10639.9271
101 -154.1962429118 0.208E-03 0.1999652738 0.0061269613 10689.2365
103 -154.1962589041 0.205E-03 0.2000662031 0.0061298250 10756.5386
104 -154.1962414655 0.204E-03 0.1999624283 0.0061267461 10812.9040
105 -154.1962558064 0.202E-03 0.2000696903 0.0061285303 10861.2786
107 -154.1962382243 0.201E-03 0.1999899153 0.0061248417 10900.9120
109 -154.1962593332 0.197E-03 0.2001193407 0.0061284357 10908.9351
110 -154.1962346433 0.196E-03 0.1999489440 0.0061248530 10944.1325
111 -154.1962347006 0.195E-03 0.1999832324 0.0061240122 11042.7685
113 -154.1962680854 0.193E-03 0.2001480366 0.0061306789 11084.0053
115 -154.1962807217 0.190E-03 0.2002038651 0.0061332540 11143.5000
118 -154.1962452861 0.190E-03 0.1999479253 0.0061285557 11175.7565
119 -154.1962281153 0.189E-03 0.1998316976 0.0061259386 11218.9426
122 -154.1962157771 0.188E-03 0.1997024526 0.0061255734 11258.0679
123 -154.1962035142 0.187E-03 0.1996643607 0.0061226366 11331.6085
124 -154.1961894130 0.186E-03 0.1995799614 0.0061201487 11428.4519
125 -154.1962056995 0.185E-03 0.1996973069 0.0061223855 11442.8285
126 -154.1961858736 0.185E-03 0.1995658784 0.0061192308 11532.8468
128 -154.1961607905 0.182E-03 0.1993952599 0.0061154574 11577.9724
129 -154.1961572228 0.181E-03 0.1993789301 0.0061147829 11585.9290
131 -154.1961848263 0.179E-03 0.1995551380 0.0061190960 11650.9062
132 -154.1961688290 0.179E-03 0.1994631958 0.0061161440 11678.4753
135 -154.1961582540 0.181E-03 0.1994056630 0.0061141922 11742.4432
136 -154.1961533653 0.179E-03 0.1993614545 0.0061137576 11784.0422
137 -154.1961448616 0.178E-03 0.1993191472 0.0061121491 11807.9705
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772 -154.1960993697 0.717E-04 0.1991554629 0.0061015146 18927.9055
786 -154.1960872184 0.711E-04 0.1990913731 0.0060992214 18931.7256
793 -154.1960733883 0.701E-04 0.1990041784 0.0060969543 18939.6887
795 -154.1960806664 0.702E-04 0.1990507439 0.0060981366 18950.8175
796 -154.1960792240 0.701E-04 0.1990414352 0.0060978910 19023.2793
814 -154.1960609965 0.694E-04 0.1989151790 0.0060951084 19030.2275
817 -154.1960691975 0.694E-04 0.1989633813 0.0060965002 19103.7085
832 -154.1960797721 0.691E-04 0.1990222867 0.0060984093 19129.9156
833 -154.1960818493 0.690E-04 0.1990397945 0.0060986453 19151.9532
835 -154.1960820010 0.688E-04 0.1990434631 0.0060986050 19160.8530
839 -154.1960749280 0.689E-04 0.1989980883 0.0060974785 19187.8883
849 -154.1960792826 0.683E-04 0.1990324746 0.0060980214 19189.7546
851 -154.1960755993 0.682E-04 0.1990106595 0.0060973853 19247.0005
866 -154.1960719464 0.671E-04 0.1989961801 0.0060966672 19263.4452
867 -154.1960720981 0.670E-04 0.1989987658 0.0060966415 19411.4507
========== ================= =========== =============== =============== =================
n_d = 57588710
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.593239 GB ] [ VIRT MEM : 52.921429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250482.996884 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 56499068
.. >>>>> [ RES MEM : 42.593239 GB ] [ VIRT MEM : 52.921429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250483.114159 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 56499068
* 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 0.9434363558613338
Summary at N_det = 57588710
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.16213626
# PT2 -0.03394518 0.00006607
# rPT2 -0.03373943 0.00006567
#
# E+PT2 -154.19608144 0.00006607
# E+rPT2 -154.19587570 0.00006567
# ============ =============================
N_det = 57588710
N_states = 1
N_sop = 1849772
* State 1
< S^2 > = 2.874014550452272E-011
E = -154.162136264990
Variance = 0.199059530432476
PT norm = 7.809029372325781E-002
PT2 = -3.394517846468407E-002
rPT2 = -3.373943223628506E-002
E+PT2 = -154.196081443455 +/- 6.607099577474251E-005
E+rPT2 = -154.195875697227 +/- 6.567053070718180E-005
-----
Energy components
=================
State 1
---------
Vnn = 99.4498196070447
Ven = -557.274572005118
Vee = 149.369928154230
Vecp = 0.000000000000000E+000
T = 154.292687978853
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0407 -154.20086521
-0.0461 -154.20103590
-0.0501 -154.20105894
-0.0531 -154.20092470
-0.0561 -154.20096600
-0.0603 -154.20067298
-0.0652 -154.20060375
=========== ===================
* Number of unique beta determinants 4028740
* Number of unique alpha determinants 4028740
.. >>>>> [ RES MEM : 55.681213 GB ] [ VIRT MEM : 69.480000 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295143.909445 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 115177424
* Number of threads for diagonalization 72
* Memory(Gb) 113.1619345135987
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
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