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CBD/CBD_CIPSI/autoisomerization/D2h/Pop/CBD_D2h_CASPT2.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 25/02/2021 16:05:29
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h_CASPT2
Task server running : tcp://172.28.0.240:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001430 s ] [ CPU TIME: 0.155529 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019249 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.003002 s ] [ CPU TIME: 0.245228 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005490 s ] [ CPU TIME: 0.392628 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019444 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006765 s ] [ CPU TIME: 0.468479 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010818 s ] [ CPU TIME: 0.696757 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019699 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.016743 s ] [ CPU TIME: 1.066395 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024147 s ] [ CPU TIME: 1.519438 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019741 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027274 s ] [ CPU TIME: 1.702643 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030174 s ] [ CPU TIME: 1.884731 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019897 GB ] [ VIRT MEM : 4.926270 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030946 s ] [ CPU TIME: 1.935227 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021378 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090419 s ] [ CPU TIME: 4.479645 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.093062 s ] [ CPU TIME: 4.653026 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021534 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.095703 s ] [ CPU TIME: 4.825309 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021538 GB ] [ VIRT MEM : 5.070824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.098689 s ] [ CPU TIME: 5.019503 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -0.676938 -0.782757
C 6.000000 0.000000 -0.676938 0.782757
C 6.000000 0.000000 0.676938 0.782757
C 6.000000 0.000000 0.676938 -0.782757
H 1.000000 0.000000 -1.437981 -1.544163
H 1.000000 0.000000 -1.437981 1.544163
H 1.000000 0.000000 1.437981 1.544163
H 1.000000 0.000000 1.437981 -1.544163
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.5085754394531 MB
Number of AO integrals : 3172943
cpu time : 76.3344960000000 s
wall time : 1.41042804718018 s ( x 54.1215102412442 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072994 GB ] [ VIRT MEM : 5.166687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.457733 s ] [ CPU TIME: 78.970961 s ] <<<<< ..
Buffers : 17.57608 MB / core
64.28571 % in 2.50057196617126 s 20.7528800964355 MB
Molecular integrals provided:
Size of MO map 52.9170532226562 MB
Number of MO integrals: 2798850
cpu time : 230.464701000000 s
wall time : 3.35867881774902 s ( x 68.6176659054457 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.503811 GB ] [ VIRT MEM : 5.674656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.802110 s ] [ CPU TIME: 308.882910 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.503811 GB ] [ VIRT MEM : 5.674656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.803417 s ] [ CPU TIME: 308.973509 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.504543 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.806799 s ] [ CPU TIME: 309.210965 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.504543 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.807439 s ] [ CPU TIME: 309.255120 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.507557 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.814227 s ] [ CPU TIME: 309.731878 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.507698 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.019212 s ] [ CPU TIME: 334.611421 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.507698 GB ] [ VIRT MEM : 5.678566 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.019835 s ] [ CPU TIME: 334.654346 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.507698 GB ] [ VIRT MEM : 5.681553 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.021181 s ] [ CPU TIME: 334.739346 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.520775 GB ] [ VIRT MEM : 5.705013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.024113 s ] [ CPU TIME: 334.927684 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.520775 GB ] [ VIRT MEM : 5.705013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.024746 s ] [ CPU TIME: 334.971750 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.520775 GB ] [ VIRT MEM : 5.705013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.025973 s ] [ CPU TIME: 335.056536 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.520775 GB ] [ VIRT MEM : 5.705013 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.026597 s ] [ CPU TIME: 335.100029 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.911697 GB ] [ VIRT MEM : 7.583839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.277328 s ] [ CPU TIME: 352.731286 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.911697 GB ] [ VIRT MEM : 7.583839 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.279307 s ] [ CPU TIME: 352.870322 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.913502 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.291795 s ] [ CPU TIME: 353.702905 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.913502 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.292698 s ] [ CPU TIME: 353.766232 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.914165 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.296495 s ] [ CPU TIME: 354.013440 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.914165 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.298221 s ] [ CPU TIME: 354.134519 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.302911 s ] [ CPU TIME: 354.465098 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.303529 s ] [ CPU TIME: 354.508739 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.304476 s ] [ CPU TIME: 354.575120 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.305248 s ] [ CPU TIME: 354.629533 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.305538 s ] [ CPU TIME: 354.649781 s ] <<<<< ..
* Nuclear repulsion energy 98.52346980695194
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.914349 GB ] [ VIRT MEM : 7.650059 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.306464 s ] [ CPU TIME: 354.714742 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.919975 GB ] [ VIRT MEM : 7.653046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.314695 s ] [ CPU TIME: 355.297631 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.919975 GB ] [ VIRT MEM : 7.653046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.315311 s ] [ CPU TIME: 355.341993 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 0.920616 GB ] [ VIRT MEM : 7.656033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.316206 s ] [ CPU TIME: 355.392389 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.920616 GB ] [ VIRT MEM : 7.656033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.317183 s ] [ CPU TIME: 355.461930 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.920616 GB ] [ VIRT MEM : 7.656033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.319749 s ] [ CPU TIME: 355.644147 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.921890 GB ] [ VIRT MEM : 7.656033 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.320390 s ] [ CPU TIME: 355.681938 s ] <<<<< ..
* Energy of state 1 -153.6449350003016
* 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 : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.358437 s ] [ CPU TIME: 358.365673 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.359104 s ] [ CPU TIME: 358.413798 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.361068 s ] [ CPU TIME: 358.552534 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.361481 s ] [ CPU TIME: 358.581801 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 0.922131 GB ] [ VIRT MEM : 7.659286 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.361761 s ] [ CPU TIME: 358.602161 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6449350003016
* 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 : 0.924446 GB ] [ VIRT MEM : 7.670933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.386707 s ] [ CPU TIME: 359.734636 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 0.924934 GB ] [ VIRT MEM : 7.670933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.658789 s ] [ CPU TIME: 372.618452 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.925312 GB ] [ VIRT MEM : 7.670933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.664452 s ] [ CPU TIME: 373.017719 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 8
* 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 : 0.925343 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.708605 s ] [ CPU TIME: 376.093219 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2262704130005462E-10
Summary at N_det = 8
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.64493500
# PT2 -0.63131137 0.00000000
# rPT2 -0.46977946 0.00000000
#
# E+PT2 -154.27624637 0.00000000
# E+rPT2 -154.11471446 0.00000000
# ============ =============================
N_det = 8
N_states = 1
N_sop = 3
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.644935000302
Variance = 1.57701311777552
PT norm = 0.586384038318494
PT2 = -0.631311366088475
rPT2 = -0.469779463685556
E+PT2 = -154.276246366390 +/- 0.000000000000000E+000
E+rPT2 = -154.114714463987 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.925343 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.710317 s ] [ CPU TIME: 376.213091 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.5234698069519
Ven = -554.570586104784
Vee = 148.943656167706
Vecp = 0.000000000000000E+000
T = 153.458525129824
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.925594 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.730801 s ] [ CPU TIME: 377.611591 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.925594 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.733287 s ] [ CPU TIME: 377.778236 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 0.925594 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.735746 s ] [ CPU TIME: 377.943330 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.925831 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.753602 s ] [ CPU TIME: 379.165792 s ] <<<<< ..
* Energy of state 1 -153.6608835931349
* S^2 of state 1 0.7938307289239040E-26
* Saved determinants 8
--------------------------------------------------------------------------------
* 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 : 0.925999 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.813936 s ] [ CPU TIME: 383.321665 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 0.925999 GB ] [ VIRT MEM : 7.670940 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.814182 s ] [ CPU TIME: 383.339411 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6608835931349
.. >>>>> [ RES MEM : 0.930023 GB ] [ VIRT MEM : 7.674850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.819762 s ] [ CPU TIME: 383.728316 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 0.930023 GB ] [ VIRT MEM : 7.674850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.820003 s ] [ CPU TIME: 383.745677 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 8
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3556706607341766E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
7 -154.2634264326 0.00 1.5520724179 0.3134327933 0.1670
========== ================= =========== =============== =============== =================
n_d = 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.933224 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.005197 s ] [ CPU TIME: 395.788439 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 0.933224 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.005493 s ] [ CPU TIME: 395.809910 s ] <<<<< ..
* Number of selectors 8
* 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 0.3359700498813749E-01
Summary at N_det = 8
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.66088359
# PT2 -0.60254284 0.00000000
# rPT2 -0.45875422 0.00000000
#
# E+PT2 -154.26342643 0.00000000
# E+rPT2 -154.11963782 0.00000000
# ============ =============================
N_det = 8
N_states = 1
N_sop = 3
* State 1
< S^2 > = 7.938307289239040E-027
E = -153.660883593135
Variance = 1.55207241794357
PT norm = 0.559850688371255
PT2 = -0.602542839448786
rPT2 = -0.458754222169804
E+PT2 = -154.263426432584 +/- 0.000000000000000E+000
E+rPT2 = -154.119637815305 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.497625747287
Vee = 148.854423007062
Vecp = 0.000000000000000E+000
T = 153.458849340138
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4698 -154.32449575
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.933369 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.046964 s ] [ CPU TIME: 398.725550 s ] <<<<< ..
* Energy of state 1 -153.6789052311788
* S^2 of state 1 0.1017604275685866E-17
* Saved determinants 18
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.933552 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.134497 s ] [ CPU TIME: 404.895212 s ] <<<<< ..
* Number of generators 18
.. >>>>> [ RES MEM : 0.933552 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.134783 s ] [ CPU TIME: 404.916209 s ] <<<<< ..
* Number of selectors 18
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6789052311788
.. >>>>> [ RES MEM : 0.933552 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.138441 s ] [ CPU TIME: 405.174488 s ] <<<<< ..
* Number of generators 18
.. >>>>> [ RES MEM : 0.933552 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.138722 s ] [ CPU TIME: 405.195283 s ] <<<<< ..
* Number of selectors 18
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 18
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3665010854601860E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
17 -154.2470236976 0.00 1.5228621024 0.2669543410 0.2019
========== ================= =========== =============== =============== =================
n_d = 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.934074 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.359249 s ] [ CPU TIME: 419.510199 s ] <<<<< ..
* Number of generators 18
.. >>>>> [ RES MEM : 0.934074 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.359541 s ] [ CPU TIME: 419.531136 s ] <<<<< ..
* Number of selectors 18
* 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 0.7042170432465353E-01
Summary at N_det = 18
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.67890523
# PT2 -0.56811847 0.00000000
# rPT2 -0.44841274 0.00000000
#
# E+PT2 -154.24702370 0.00000000
# E+rPT2 -154.12731797 0.00000000
# ============ =============================
N_det = 18
N_states = 1
N_sop = 7
* State 1
< S^2 > = 1.017604275685866E-018
E = -153.678905231179
Variance = 1.52286210240571
PT norm = 0.516676243895415
PT2 = -0.568118466437422
rPT2 = -0.448412739157099
E+PT2 = -154.247023697616 +/- 0.000000000000000E+000
E+rPT2 = -154.127317970336 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.429690032071
Vee = 148.767247445630
Vecp = 0.000000000000000E+000
T = 153.460067548310
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4588 -154.46033397
-0.4698 -154.39057089
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.935234 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.396407 s ] [ CPU TIME: 422.067509 s ] <<<<< ..
* Energy of state 1 -153.6973786586543
* S^2 of state 1 -0.1193336288900622E-17
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 18
* Number of unique alpha determinants 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.935387 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.476738 s ] [ CPU TIME: 427.586786 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 0.935387 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.477020 s ] [ CPU TIME: 427.607361 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6973786586543
.. >>>>> [ RES MEM : 0.935387 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.481329 s ] [ CPU TIME: 427.907744 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 0.935387 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.481577 s ] [ CPU TIME: 427.925312 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3903280198574066E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -154.2338919783 0.00 1.4946126020 0.2324513387 0.2442
========== ================= =========== =============== =============== =================
n_d = 40
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.936100 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.742294 s ] [ CPU TIME: 444.444126 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 0.936100 GB ] [ VIRT MEM : 7.677124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.742590 s ] [ CPU TIME: 444.465470 s ] <<<<< ..
* Number of selectors 40
* 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 0.1075181194673664
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69737866
# PT2 -0.53651332 0.00000000
# rPT2 -0.43532211 0.00000000
#
# E+PT2 -154.23389198 0.00000000
# E+rPT2 -154.13270077 0.00000000
# ============ =============================
N_det = 40
N_states = 1
N_sop = 16
* State 1
< S^2 > = -1.193336288900622E-018
E = -153.697378658654
Variance = 1.49461260196297
PT norm = 0.482132075939855
PT2 = -0.536513319600863
rPT2 = -0.435322111937105
E+PT2 = -154.233891978255 +/- 0.000000000000000E+000
E+rPT2 = -154.132700770591 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.449626014196
Vee = 148.752549611002
Vecp = 0.000000000000000E+000
T = 153.476227937588
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4484 -154.31170304
-0.4588 -154.37317549
-0.4698 -154.36811253
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.937092 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.784253 s ] [ CPU TIME: 447.355976 s ] <<<<< ..
* Energy of state 1 -153.7120439400863
* S^2 of state 1 0.3441326388055663E-19
* Saved determinants 81
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.937710 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.102754 s ] [ CPU TIME: 469.605137 s ] <<<<< ..
* Number of generators 81
.. >>>>> [ RES MEM : 0.937710 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.103040 s ] [ CPU TIME: 469.626266 s ] <<<<< ..
* Number of selectors 81
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7120439400863
.. >>>>> [ RES MEM : 0.937710 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.107032 s ] [ CPU TIME: 469.908454 s ] <<<<< ..
* Number of generators 81
.. >>>>> [ RES MEM : 0.937710 GB ] [ VIRT MEM : 7.693001 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.107309 s ] [ CPU TIME: 469.928689 s ] <<<<< ..
* Number of selectors 81
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 81
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4347327612340451E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
78 -154.2243806868 0.00 1.4660033337 0.2135961718 0.4182
========== ================= =========== =============== =============== =================
n_d = 81
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.938377 GB ] [ VIRT MEM : 7.708626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.542776 s ] [ CPU TIME: 499.715638 s ] <<<<< ..
* Number of generators 81
.. >>>>> [ RES MEM : 0.938377 GB ] [ VIRT MEM : 7.708626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.543060 s ] [ CPU TIME: 499.737112 s ] <<<<< ..
* Number of selectors 81
* 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 0.1371605076964878
Summary at N_det = 81
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71204394
# PT2 -0.51233675 0.00000000
# rPT2 -0.42216411 0.00000000
#
# E+PT2 -154.22438069 0.00000000
# E+rPT2 -154.13420805 0.00000000
# ============ =============================
N_det = 81
N_states = 1
N_sop = 34
* State 1
< S^2 > = 3.441326388055663E-020
E = -153.712043940086
Variance = 1.46600333372104
PT norm = 0.462164658797889
PT2 = -0.512336746750852
rPT2 = -0.422164109147875
E+PT2 = -154.224380686837 +/- 0.000000000000000E+000
E+rPT2 = -154.134208049234 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.593424482961
Vee = 148.821786614193
Vecp = 0.000000000000000E+000
T = 153.536124121730
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4353 -154.18256789
-0.4484 -154.24561676
-0.4588 -154.30179379
-0.4698 -154.31946652
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 0.951080 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.593364 s ] [ CPU TIME: 503.293969 s ] <<<<< ..
* Energy of state 1 -153.7264816547675
* S^2 of state 1 0.4290917547315043E-18
* Saved determinants 163
--------------------------------------------------------------------------------
* Number of unique beta determinants 70
* Number of unique alpha determinants 70
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.951324 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.678975 s ] [ CPU TIME: 509.241492 s ] <<<<< ..
* Number of generators 163
.. >>>>> [ RES MEM : 0.951324 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.679295 s ] [ CPU TIME: 509.264945 s ] <<<<< ..
* Number of selectors 163
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7264816547675
.. >>>>> [ RES MEM : 0.951324 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.683117 s ] [ CPU TIME: 509.534757 s ] <<<<< ..
* Number of generators 163
.. >>>>> [ RES MEM : 0.951324 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.683402 s ] [ CPU TIME: 509.554744 s ] <<<<< ..
* Number of selectors 163
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 163
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5235422439873219E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
158 -154.2169627853 0.00 1.4343508279 0.1989854390 0.6037
========== ================= =========== =============== =============== =================
n_d = 163
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 0.951996 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.308102 s ] [ CPU TIME: 551.997748 s ] <<<<< ..
* Number of generators 163
.. >>>>> [ RES MEM : 0.951996 GB ] [ VIRT MEM : 7.724327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.308396 s ] [ CPU TIME: 552.018956 s ] <<<<< ..
* Number of selectors 163
* 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 0.1662091338975202
Summary at N_det = 163
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.72648165
# PT2 -0.49048113 0.00000000
# rPT2 -0.40908014 0.00000000
#
# E+PT2 -154.21696279 0.00000000
# E+rPT2 -154.13556179 0.00000000
# ============ =============================
N_det = 163
N_states = 1
N_sop = 56
* State 1
< S^2 > = 4.290917547315043E-019
E = -153.726481654768
Variance = 1.43435082794708
PT norm = 0.446077839585188
PT2 = -0.490481130507527
rPT2 = -0.409080139396266
E+PT2 = -154.216962785275 +/- 0.000000000000000E+000
E+rPT2 = -154.135561794164 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.643991971075
Vee = 148.828118322300
Vecp = 0.000000000000000E+000
T = 153.565922187055
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4222 -154.17788765
-0.4353 -154.18018808
-0.4484 -154.21821104
-0.4588 -154.26179607
-0.4698 -154.28347638
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.013474 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.432686 s ] [ CPU TIME: 560.621477 s ] <<<<< ..
* Energy of state 1 -153.7462019895264
* S^2 of state 1 0.1706552032078490E-18
* Saved determinants 327
--------------------------------------------------------------------------------
* Number of unique beta determinants 134
* Number of unique alpha determinants 134
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.013718 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.534361 s ] [ CPU TIME: 567.493718 s ] <<<<< ..
* Number of generators 327
.. >>>>> [ RES MEM : 1.013718 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.534665 s ] [ CPU TIME: 567.515412 s ] <<<<< ..
* Number of selectors 327
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7462019895264
.. >>>>> [ RES MEM : 1.013718 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.538993 s ] [ CPU TIME: 567.817200 s ] <<<<< ..
* Number of generators 327
.. >>>>> [ RES MEM : 1.013718 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.539266 s ] [ CPU TIME: 567.836885 s ] <<<<< ..
* Number of selectors 327
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 327
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7011612094938755E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
314 -154.2074377859 0.189E-02 1.3864098618 0.1806296262 1.0057
321 -154.2104511292 0.00 1.3941795877 0.1818785843 1.0327
========== ================= =========== =============== =============== =================
n_d = 327
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.016327 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.589497 s ] [ CPU TIME: 639.584383 s ] <<<<< ..
* Number of generators 327
.. >>>>> [ RES MEM : 1.016327 GB ] [ VIRT MEM : 7.794868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.589785 s ] [ CPU TIME: 639.606035 s ] <<<<< ..
* Number of selectors 327
* 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 0.2049635723576762
Summary at N_det = 327
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74620199
# PT2 -0.46424914 0.00000000
# rPT2 -0.39280612 0.00000000
#
# E+PT2 -154.21045113 0.00000000
# E+rPT2 -154.13900811 0.00000000
# ============ =============================
N_det = 327
N_states = 1
N_sop = 100
* State 1
< S^2 > = 1.706552032078490E-019
E = -153.746201989526
Variance = 1.39417958772704
PT norm = 0.426472255029232
PT2 = -0.464249139633484
rPT2 = -0.392806118832105
E+PT2 = -154.210451129160 +/- 0.000000000000000E+000
E+rPT2 = -154.139008108358 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.926308485174
Vee = 148.990221377074
Vecp = 0.000000000000000E+000
T = 153.666415311622
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4091 -154.22219181
-0.4222 -154.20375816
-0.4353 -154.19578673
-0.4484 -154.21406522
-0.4588 -154.24351486
-0.4698 -154.26215692
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.848456 s ] [ CPU TIME: 658.099569 s ] <<<<< ..
* Energy of state 1 -153.7738235043024
* S^2 of state 1 -0.1032686206957823E-17
* Saved determinants 655
--------------------------------------------------------------------------------
* Number of unique beta determinants 246
* Number of unique alpha determinants 246
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.910941 s ] [ CPU TIME: 662.208204 s ] <<<<< ..
* Number of generators 652
.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.911227 s ] [ CPU TIME: 662.229317 s ] <<<<< ..
* Number of selectors 652
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7738235043024
.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.915618 s ] [ CPU TIME: 662.539669 s ] <<<<< ..
* Number of generators 652
.. >>>>> [ RES MEM : 1.223152 GB ] [ VIRT MEM : 8.103931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.915903 s ] [ CPU TIME: 662.560456 s ] <<<<< ..
* Number of selectors 652
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 652
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1056391015648842E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
328 -154.2003622244 0.216E-02 1.3283187708 0.1603974414 1.0060
642 -154.2024094703 0.00 1.3326795813 0.1612331530 1.7059
========== ================= =========== =============== =============== =================
n_d = 655
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.217361 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.638418 s ] [ CPU TIME: 780.311687 s ] <<<<< ..
* Number of generators 652
.. >>>>> [ RES MEM : 1.217361 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.638706 s ] [ CPU TIME: 780.333494 s ] <<<<< ..
* Number of selectors 652
* 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 0.2588295067059025
Summary at N_det = 655
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.77382350
# PT2 -0.42858597 0.00000000
# rPT2 -0.36907831 0.00000000
#
# E+PT2 -154.20240947 0.00000000
# E+rPT2 -154.14290181 0.00000000
# ============ =============================
N_det = 655
N_states = 1
N_sop = 178
* State 1
< S^2 > = -1.032686206957823E-018
E = -153.773823504302
Variance = 1.33267958125685
PT norm = 0.401538482550692
PT2 = -0.428585965956874
rPT2 = -0.369078306850815
E+PT2 = -154.202409470259 +/- 0.000000000000000E+000
E+rPT2 = -154.142901811153 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.906691686579
Vee = 148.925475719586
Vecp = 0.000000000000000E+000
T = 153.683922655738
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3928 -154.20346708
-0.4091 -154.21022673
-0.4222 -154.20529650
-0.4353 -154.20078809
-0.4484 -154.21023905
-0.4588 -154.22930539
-0.4698 -154.24390768
=========== ===================
* Number of unique alpha determinants 436
* Number of unique beta determinants 436
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.217453 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.995119 s ] [ CPU TIME: 796.376590 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.217453 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.995950 s ] [ CPU TIME: 796.434794 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.217453 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.996554 s ] [ CPU TIME: 796.476908 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.217453 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.996834 s ] [ CPU TIME: 796.496735 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1316
* Number of threads for diagonalization 72
* Memory(Gb) 0.3157872706651688E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7738806772 0.000044 0.186E-01
2 -153.8103681239 0.000008 0.195E-02
3 -153.8109109391 0.000002 0.113E-03
4 -153.8110012511 0.000002 0.637E-05
5 -153.8110087231 0.000000 0.314E-06
6 -153.8110091790 0.000000 0.300E-07
7 -153.8110092169 0.000000 0.871E-09
8 -153.8110092180 0.000000 0.386E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.218136 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.025441 s ] [ CPU TIME: 798.490616 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.218136 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.025760 s ] [ CPU TIME: 798.513214 s ] <<<<< ..
* Energy of state 1 -153.8110092180144
* S^2 of state 1 0.1059244936547611E-09
* Saved determinants 1316
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.218281 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.120023 s ] [ CPU TIME: 804.269433 s ] <<<<< ..
* Number of generators 1316
.. >>>>> [ RES MEM : 1.218281 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.120311 s ] [ CPU TIME: 804.290187 s ] <<<<< ..
* Number of selectors 1316
* Number of comb teeth 48
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8110092180144
.. >>>>> [ RES MEM : 1.218281 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.132174 s ] [ CPU TIME: 805.118011 s ] <<<<< ..
* Number of generators 1316
.. >>>>> [ RES MEM : 1.218281 GB ] [ VIRT MEM : 8.093620 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.132470 s ] [ CPU TIME: 805.138963 s ] <<<<< ..
* Number of selectors 1316
* Number of comb teeth 48
* pt2_n_tasks_max 1
* Number of tasks 1316
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1772430285811424E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1929982950 0.995E-04 1.2425282065 0.1367081412 1.4214
========== ================= =========== =============== =============== =================
n_d = 1316
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.216572 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.742470 s ] [ CPU TIME: 915.759756 s ] <<<<< ..
* Number of generators 1316
.. >>>>> [ RES MEM : 1.216572 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.742761 s ] [ CPU TIME: 915.781722 s ] <<<<< ..
* Number of selectors 1316
* Number of comb teeth 48
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3304660287414193
Summary at N_det = 1316
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.81100922
# PT2 -0.38253361 0.00007339
# rPT2 -0.33647129 0.00006455
#
# E+PT2 -154.19354283 0.00007339
# E+rPT2 -154.14748051 0.00006455
# ============ =============================
N_det = 1316
N_states = 1
N_sop = 324
* State 1
< S^2 > = 1.059244936547611E-010
E = -153.811009218014
Variance = 1.24401724435064
PT norm = 0.369997616119901
PT2 = -0.382533614406660
rPT2 = -0.336471288560192
E+PT2 = -154.193542832421 +/- 7.338612850757212E-005
E+rPT2 = -154.147480506575 +/- 6.454942596269973E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.006767983998
Vee = 148.922454966787
Vecp = 0.000000000000000E+000
T = 153.749833992244
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3691 -154.19472799
-0.3928 -154.19797179
-0.4091 -154.20229891
-0.4222 -154.20142196
-0.4353 -154.19971302
-0.4484 -154.20523669
-0.4588 -154.21737852
=========== ===================
* Number of unique alpha determinants 758
* Number of unique beta determinants 758
.. >>>>> [ RES MEM : 1.217106 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.067620 s ] [ CPU TIME: 933.048827 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2634
* Number of threads for diagonalization 72
* Memory(Gb) 0.5857046693563461E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8111024663 0.000063 0.206E-01
2 -153.8564627892 0.000008 0.188E-02
3 -153.8570676366 0.000002 0.100E-03
4 -153.8571572317 0.000001 0.578E-05
5 -153.8571643772 0.000000 0.347E-06
6 -153.8571649234 0.000000 0.311E-07
7 -153.8571649740 0.000000 0.115E-08
8 -153.8571649758 0.000000 0.322E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.218266 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.113592 s ] [ CPU TIME: 936.333277 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.218266 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.113895 s ] [ CPU TIME: 936.355678 s ] <<<<< ..
* Energy of state 1 -153.8571649758088
* S^2 of state 1 0.5637255697843958E-10
* Saved determinants 2634
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.218285 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.757660 s ] [ CPU TIME: 966.372847 s ] <<<<< ..
* Number of generators 2632
.. >>>>> [ RES MEM : 1.218285 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.757954 s ] [ CPU TIME: 966.394652 s ] <<<<< ..
* Number of selectors 2632
* Number of comb teeth 64
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8571649758088
.. >>>>> [ RES MEM : 1.218285 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.767728 s ] [ CPU TIME: 967.093498 s ] <<<<< ..
* Number of generators 2632
.. >>>>> [ RES MEM : 1.218285 GB ] [ VIRT MEM : 8.090420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.768009 s ] [ CPU TIME: 967.114350 s ] <<<<< ..
* Number of selectors 2632
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 2632
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3199922531843186E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1853574422 0.984E-03 1.1253039887 0.1106937136 2.3794
42 -154.1856255697 0.479E-04 1.1270203971 0.1107430551 3.4422
========== ================= =========== =============== =============== =================
n_d = 2634
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.022549 GB ] [ VIRT MEM : 7.892719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.372958 s ] [ CPU TIME: 1214.681227 s ] <<<<< ..
* Number of generators 2632
.. >>>>> [ RES MEM : 1.022549 GB ] [ VIRT MEM : 7.892719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.373252 s ] [ CPU TIME: 1214.702595 s ] <<<<< ..
* Number of selectors 2632
* Number of comb teeth 64
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4178409595718763
Summary at N_det = 2634
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.85716498
# PT2 -0.32843648 0.00003288
# rPT2 -0.29569049 0.00002961
#
# E+PT2 -154.18560146 0.00003288
# E+rPT2 -154.15285547 0.00002961
# ============ =============================
N_det = 2634
N_states = 1
N_sop = 604
* State 1
< S^2 > = 5.637255697843958E-011
E = -153.857164975809
Variance = 1.12674770737975
PT norm = 0.332782437971798
PT2 = -0.328436484459374
rPT2 = -0.295690491961668
E+PT2 = -154.185601460268 +/- 3.288364814582658E-005
E+rPT2 = -154.152855467771 +/- 2.960506081941263E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.025964579754
Vee = 148.862715109027
Vecp = 0.000000000000000E+000
T = 153.782614687967
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3365 -154.19182785
-0.3691 -154.19295978
-0.3928 -154.19491364
-0.4091 -154.19764061
-0.4222 -154.19782839
-0.4353 -154.19732731
-0.4484 -154.20079814
=========== ===================
* Number of unique alpha determinants 1284
* Number of unique beta determinants 1284
.. >>>>> [ RES MEM : 1.022949 GB ] [ VIRT MEM : 7.892719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.427163 s ] [ CPU TIME: 1218.471063 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5272
* Number of threads for diagonalization 72
* Memory(Gb) 0.1090945675969124E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8572573329 0.000057 0.227E-01
2 -153.9137876980 0.000003 0.194E-02
3 -153.9145273481 0.000001 0.953E-04
4 -153.9146328027 0.000000 0.458E-05
5 -153.9146396668 0.000000 0.248E-06
6 -153.9146400798 0.000000 0.234E-07
7 -153.9146401193 0.000000 0.934E-09
8 -153.9146401209 0.000000 0.240E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.003990 GB ] [ VIRT MEM : 7.871838 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.536191 s ] [ CPU TIME: 1226.165928 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.002644 GB ] [ VIRT MEM : 7.869476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.536772 s ] [ CPU TIME: 1226.207655 s ] <<<<< ..
* Energy of state 1 -153.9146401209202
* S^2 of state 1 0.2877225499511371E-10
* Saved determinants 5272
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.002644 GB ] [ VIRT MEM : 7.869476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.731296 s ] [ CPU TIME: 1236.349387 s ] <<<<< ..
* Number of generators 5269
.. >>>>> [ RES MEM : 1.002644 GB ] [ VIRT MEM : 7.869476 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.731592 s ] [ CPU TIME: 1236.370655 s ] <<<<< ..
* Number of selectors 5269
* Number of comb teeth 82
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9146401209202
.. >>>>> [ RES MEM : 1.001431 GB ] [ VIRT MEM : 7.868729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.740864 s ] [ CPU TIME: 1237.025661 s ] <<<<< ..
* Number of generators 5269
.. >>>>> [ RES MEM : 1.001431 GB ] [ VIRT MEM : 7.868729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.741155 s ] [ CPU TIME: 1237.046938 s ] <<<<< ..
* Number of selectors 5269
* Number of comb teeth 82
* pt2_n_tasks_max 1
* Number of tasks 5269
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6057039510458708E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1803939821 0.252E-03 0.9743753486 0.0837959581 4.5102
========== ================= =========== =============== =============== =================
n_d = 5272
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.056370 GB ] [ VIRT MEM : 7.927509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.679406 s ] [ CPU TIME: 1577.340570 s ] <<<<< ..
* Number of generators 5269
.. >>>>> [ RES MEM : 1.056370 GB ] [ VIRT MEM : 7.927509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.679694 s ] [ CPU TIME: 1577.362499 s ] <<<<< ..
* Number of selectors 5269
* Number of comb teeth 82
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5236203238232306
Summary at N_det = 5272
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.91464012
# PT2 -0.26594271 0.00009095
# rPT2 -0.24537252 0.00008392
#
# E+PT2 -154.18058283 0.00009095
# E+rPT2 -154.16001264 0.00008392
# ============ =============================
N_det = 5272
N_states = 1
N_sop = 1143
* State 1
< S^2 > = 2.877225499511371E-011
E = -153.914640120920
Variance = 0.975629840461910
PT norm = 0.289538410679880
PT2 = -0.265942708911173
rPT2 = -0.245372519329293
E+PT2 = -154.180582829831 +/- 9.095435572750286E-005
E+rPT2 = -154.160012640249 +/- 8.391920011721183E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.999301093906
Vee = 148.751969166533
Vecp = 0.000000000000000E+000
T = 153.809221999501
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2957 -154.19491415
-0.3365 -154.19374179
-0.3691 -154.19374355
-0.3928 -154.19458118
-0.4091 -154.19608994
-0.4222 -154.19635837
-0.4353 -154.19620630
=========== ===================
* Number of unique alpha determinants 2207
* Number of unique beta determinants 2207
.. >>>>> [ RES MEM : 1.045712 GB ] [ VIRT MEM : 7.916031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.963524 s ] [ CPU TIME: 1597.279300 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10547
* Number of threads for diagonalization 72
* Memory(Gb) 0.2063186466693878E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9146621671 0.000012 0.230E-01
2 -153.9775757055 0.000003 0.168E-02
3 -153.9783787722 0.000002 0.984E-04
4 -153.9784938664 0.000001 0.387E-05
5 -153.9785005025 0.000000 0.149E-06
6 -153.9785007741 0.000000 0.103E-07
7 -153.9785007918 0.000000 0.590E-09
8 -153.9785007928 0.000000 0.200E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.029827 GB ] [ VIRT MEM : 7.898701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.137849 s ] [ CPU TIME: 1609.797370 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.027065 GB ] [ VIRT MEM : 7.893974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.138650 s ] [ CPU TIME: 1609.855578 s ] <<<<< ..
* Energy of state 1 -153.9785007927860
* S^2 of state 1 0.1927944719375267E-10
* Saved determinants 10547
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.029869 GB ] [ VIRT MEM : 7.893974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.456734 s ] [ CPU TIME: 1625.390247 s ] <<<<< ..
* Number of generators 10535
.. >>>>> [ RES MEM : 1.029869 GB ] [ VIRT MEM : 7.893974 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.457044 s ] [ CPU TIME: 1625.413195 s ] <<<<< ..
* Number of selectors 10535
* Number of comb teeth 98
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9785007927860
.. >>>>> [ RES MEM : 1.026878 GB ] [ VIRT MEM : 7.886162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.466926 s ] [ CPU TIME: 1626.111912 s ] <<<<< ..
* Number of generators 10535
.. >>>>> [ RES MEM : 1.026878 GB ] [ VIRT MEM : 7.886162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.467231 s ] [ CPU TIME: 1626.134179 s ] <<<<< ..
* Number of selectors 10535
* Number of comb teeth 98
* pt2_n_tasks_max 2
* Number of tasks 10870
* Number of fragmented tasks 335
* Number of threads for PT2 72
* Memory (Gb) 0.1177378946915269
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1803473820 0.101E-02 0.7976247845 0.0588019618 4.5135
20 -154.1806513377 0.233E-03 0.8013333675 0.0587741120 5.5430
========== ================= =========== =============== =============== =================
n_d = 10547
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.160118 GB ] [ VIRT MEM : 8.006794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.733494 s ] [ CPU TIME: 2065.095605 s ] <<<<< ..
* Number of generators 10535
.. >>>>> [ RES MEM : 1.160118 GB ] [ VIRT MEM : 8.006794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.733804 s ] [ CPU TIME: 2065.118679 s ] <<<<< ..
* Number of selectors 10535
* Number of comb teeth 98
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6358155231537028
Summary at N_det = 10547
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.97850079
# PT2 -0.20229437 0.00018627
# rPT2 -0.19106090 0.00017592
#
# E+PT2 -154.18079517 0.00018627
# E+rPT2 -154.16956169 0.00017592
# ============ =============================
N_det = 10547
N_states = 1
N_sop = 2212
* State 1
< S^2 > = 1.927944719375267E-011
E = -153.978500792786
Variance = 0.802324107705342
PT norm = 0.242477368578962
PT2 = -0.202294373931626
rPT2 = -0.191060896140221
E+PT2 = -154.180795166718 +/- 1.862678920386939E-004
E+rPT2 = -154.169561688926 +/- 1.759243704280744E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.993788617883
Vee = 148.646937681391
Vecp = 0.000000000000000E+000
T = 153.844880336754
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2454 -154.20315394
-0.2957 -154.19982807
-0.3365 -154.19793277
-0.3691 -154.19710657
-0.3928 -154.19709036
-0.4091 -154.19770044
-0.4222 -154.19772882
=========== ===================
* Number of unique alpha determinants 3880
* Number of unique beta determinants 3880
.. >>>>> [ RES MEM : 1.160816 GB ] [ VIRT MEM : 8.006794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.863800 s ] [ CPU TIME: 2074.251128 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 21100
* Number of threads for diagonalization 72
* Memory(Gb) 0.3956959024071693E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9785080220 0.000004 0.206E-01
2 -154.0413594304 0.000002 0.116E-02
3 -154.0420654197 0.000001 0.903E-04
4 -154.0421657691 0.000000 0.351E-05
5 -154.0421722164 0.000000 0.146E-06
6 -154.0421725274 0.000000 0.632E-08
7 -154.0421725395 0.000000 0.256E-09
8 -154.0421725400 0.000000 0.122E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.184792 GB ] [ VIRT MEM : 8.031845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.351657 s ] [ CPU TIME: 2108.800532 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.176445 GB ] [ VIRT MEM : 8.017349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.353193 s ] [ CPU TIME: 2108.910042 s ] <<<<< ..
* Energy of state 1 -154.0421725399647
* S^2 of state 1 0.1123357616147122E-10
* Saved determinants 21100
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.171371 GB ] [ VIRT MEM : 8.011490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.882245 s ] [ CPU TIME: 2135.553257 s ] <<<<< ..
* Number of generators 21085
.. >>>>> [ RES MEM : 1.171371 GB ] [ VIRT MEM : 8.011490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.882603 s ] [ CPU TIME: 2135.579030 s ] <<<<< ..
* Number of selectors 21085
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -154.0421725399647
.. >>>>> [ RES MEM : 1.172668 GB ] [ VIRT MEM : 8.012753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.895395 s ] [ CPU TIME: 2136.483908 s ] <<<<< ..
* Number of generators 21085
.. >>>>> [ RES MEM : 1.172668 GB ] [ VIRT MEM : 8.012753 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.895733 s ] [ CPU TIME: 2136.509264 s ] <<<<< ..
* Number of selectors 21085
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21981
* Number of fragmented tasks 448
* Number of threads for PT2 72
* Memory (Gb) 0.2320681212469936
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1826905915 0.369E-03 0.6075813309 0.0373087519 6.1087
12 -154.1838021664 0.349E-03 0.6146896266 0.0375134183 7.3945
20 -154.1836768121 0.282E-03 0.6147062017 0.0374715878 8.5156
26 -154.1835379732 0.297E-03 0.6138489628 0.0374523617 10.0551
========== ================= =========== =============== =============== =================
n_d = 21100
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.431194 GB ] [ VIRT MEM : 8.248619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.151264 s ] [ CPU TIME: 2860.188470 s ] <<<<< ..
* Number of generators 21085
.. >>>>> [ RES MEM : 1.431194 GB ] [ VIRT MEM : 8.248619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.151590 s ] [ CPU TIME: 2860.212226 s ] <<<<< ..
* Number of selectors 21085
* 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 0.7445882118579931
Summary at N_det = 21100
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.04217254
# PT2 -0.14136543 0.00029709
# rPT2 -0.13626210 0.00028637
#
# E+PT2 -154.18353797 0.00029709
# E+rPT2 -154.17843464 0.00028637
# ============ =============================
N_det = 21100
N_states = 1
N_sop = 4305
* State 1
< S^2 > = 1.123357616147122E-011
E = -154.042172539965
Variance = 0.613848962826484
PT norm = 0.193526126786563
PT2 = -0.141365433201345
rPT2 = -0.136262095893272
E+PT2 = -154.183537973166 +/- 2.970916995221718E-004
E+rPT2 = -154.178434635858 +/- 2.863665942417964E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.108157323843
Vee = 148.619310963899
Vecp = 0.000000000000000E+000
T = 153.923204013028
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1911 -154.20049801
-0.2454 -154.20156529
-0.2957 -154.20041181
-0.3365 -154.19928068
-0.3691 -154.19860941
-0.3928 -154.19843423
-0.4091 -154.19869760
=========== ===================
* Number of unique alpha determinants 7161
* Number of unique beta determinants 7161
.. >>>>> [ RES MEM : 1.434376 GB ] [ VIRT MEM : 8.248619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.380110 s ] [ CPU TIME: 2876.439305 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 42201
* Number of threads for diagonalization 72
* Memory(Gb) 0.7724639028310776E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0421805657 0.000004 0.148E-01
2 -154.0888132241 0.000001 0.614E-03
3 -154.0893017575 0.000000 0.732E-04
4 -154.0893712391 0.000000 0.182E-05
5 -154.0893744492 0.000000 0.823E-07
6 -154.0893746115 0.000000 0.440E-08
7 -154.0893746196 0.000000 0.186E-09
8 -154.0893746200 0.000000 0.822E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.472427 GB ] [ VIRT MEM : 8.301514 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.856238 s ] [ CPU TIME: 2982.449869 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.455635 GB ] [ VIRT MEM : 8.272697 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.858875 s ] [ CPU TIME: 2982.639873 s ] <<<<< ..
* Energy of state 1 -154.0893746199517
* S^2 of state 1 0.8431191638935089E-11
* Saved determinants 42201
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.438065 GB ] [ VIRT MEM : 8.253651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.212754 s ] [ CPU TIME: 3021.266234 s ] <<<<< ..
* Number of generators 42150
.. >>>>> [ RES MEM : 1.438065 GB ] [ VIRT MEM : 8.253651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.213143 s ] [ CPU TIME: 3021.294542 s ] <<<<< ..
* Number of selectors 42150
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.0893746199517
.. >>>>> [ RES MEM : 1.438084 GB ] [ VIRT MEM : 8.253651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.233263 s ] [ CPU TIME: 3022.718118 s ] <<<<< ..
* Number of generators 42150
.. >>>>> [ RES MEM : 1.438084 GB ] [ VIRT MEM : 8.253651 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 46.233941 s ] [ CPU TIME: 3022.766442 s ] <<<<< ..
* Number of selectors 42150
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 51101
* Number of fragmented tasks 7292
* Number of threads for PT2 72
* Memory (Gb) 0.4606734905391932
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1893487159 0.242E-02 0.4850664419 0.0233297722 7.4520
8 -154.1878480983 0.932E-03 0.4744369474 0.0230718019 8.7579
12 -154.1884318997 0.668E-03 0.4776014170 0.0231858626 9.9934
15 -154.1880272088 0.537E-03 0.4746653686 0.0231306877 11.3968
19 -154.1881090493 0.476E-03 0.4756025684 0.0231365660 13.1340
23 -154.1881464393 0.397E-03 0.4760742210 0.0231312047 14.3631
27 -154.1880570557 0.364E-03 0.4754847923 0.0231172145 16.1173
28 -154.1882057682 0.344E-03 0.4762329844 0.0231522157 18.3550
33 -154.1881642917 0.301E-03 0.4757296952 0.0231510841 20.1000
40 -154.1882224342 0.277E-03 0.4759199989 0.0231648641 21.4140
42 -154.1882535097 0.275E-03 0.4762854578 0.0231645917 22.5280
43 -154.1882317850 0.269E-03 0.4760824248 0.0231619987 23.9065
50 -154.1883449418 0.250E-03 0.4766779237 0.0231829016 25.7155
58 -154.1882684064 0.204E-03 0.4760566601 0.0231768466 27.1961
63 -154.1882533440 0.200E-03 0.4761719016 0.0231680680 28.5275
68 -154.1881681516 0.188E-03 0.4753824143 0.0231621760 30.8120
80 -154.1882036018 0.159E-03 0.4757367317 0.0231636230 32.5753
========== ================= =========== =============== =============== =================
n_d = 42201
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.745045 GB ] [ VIRT MEM : 8.499542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.009489 s ] [ CPU TIME: 5343.109059 s ] <<<<< ..
* Number of generators 42150
.. >>>>> [ RES MEM : 1.745045 GB ] [ VIRT MEM : 8.499542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.009869 s ] [ CPU TIME: 5343.136574 s ] <<<<< ..
* Number of selectors 42150
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8215023587461370
Summary at N_det = 42201
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08937462
# PT2 -0.09880536 0.00015119
# rPT2 -0.09656871 0.00014777
#
# E+PT2 -154.18817998 0.00015119
# E+rPT2 -154.18594333 0.00014777
# ============ =============================
N_det = 42201
N_states = 1
N_sop = 8496
* State 1
< S^2 > = 8.431191638935089E-012
E = -154.089374619952
Variance = 0.475552606253518
PT norm = 0.152188142140984
PT2 = -9.880536108740515E-002
rPT2 = -9.656871090459522E-002
E+PT2 = -154.188179981039 +/- 1.511912718828478E-004
E+rPT2 = -154.185943330856 +/- 1.477687654300159E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.168128790431
Vee = 148.583717638743
Vecp = 0.000000000000000E+000
T = 153.971566724785
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1363 -154.20421098
-0.1911 -154.20237677
-0.2454 -154.20237460
-0.2957 -154.20150524
-0.3365 -154.20062419
-0.3691 -154.20003217
-0.3928 -154.19979154
=========== ===================
* Number of unique alpha determinants 14868
* Number of unique beta determinants 14868
.. >>>>> [ RES MEM : 1.749504 GB ] [ VIRT MEM : 8.499542 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 79.542484 s ] [ CPU TIME: 5381.167562 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 84408
* Number of threads for diagonalization 72
* Memory(Gb) 0.1559891290962696
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0893749318 0.000000 0.626E-02
2 -154.1095262365 0.000001 0.182E-03
3 -154.1097960647 0.000000 0.970E-05
4 -154.1098159478 0.000000 0.986E-06
5 -154.1098177454 0.000000 0.840E-07
6 -154.1098178963 0.000000 0.626E-08
7 -154.1098179075 0.000000 0.457E-09
8 -154.1098179083 0.000000 0.312E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 1.820507 GB ] [ VIRT MEM : 8.604832 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.341412 s ] [ CPU TIME: 5653.991211 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.786545 GB ] [ VIRT MEM : 8.547695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83.346346 s ] [ CPU TIME: 5654.347025 s ] <<<<< ..
* Energy of state 1 -154.1098179083194
* S^2 of state 1 0.2103781672749941E-10
* Saved determinants 84408
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 1.753628 GB ] [ VIRT MEM : 8.509605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.475899 s ] [ CPU TIME: 5699.150973 s ] <<<<< ..
* Number of generators 83849
.. >>>>> [ RES MEM : 1.753628 GB ] [ VIRT MEM : 8.509605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.476391 s ] [ CPU TIME: 5699.186210 s ] <<<<< ..
* Number of selectors 83849
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -154.1098179083194
.. >>>>> [ RES MEM : 1.762386 GB ] [ VIRT MEM : 8.519653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.510742 s ] [ CPU TIME: 5701.653311 s ] <<<<< ..
* Number of generators 83849
.. >>>>> [ RES MEM : 1.762386 GB ] [ VIRT MEM : 8.519653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 84.511206 s ] [ CPU TIME: 5701.687375 s ] <<<<< ..
* Number of selectors 83849
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 104801
* Number of fragmented tasks 8697
* Number of threads for PT2 72
* Memory (Gb) 0.9179265731200575
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1921469383 0.141E-02 0.4223849680 0.0177086581 7.3775
4 -154.1917667202 0.103E-02 0.4197331888 0.0176414830 8.7913
6 -154.1910659407 0.976E-03 0.4174402203 0.0174416332 10.9711
8 -154.1910134280 0.718E-03 0.4172359071 0.0174219026 12.5315
9 -154.1907034968 0.698E-03 0.4159849767 0.0173541482 14.5491
10 -154.1905013062 0.656E-03 0.4148073304 0.0173184381 15.9145
14 -154.1912176805 0.681E-03 0.4181464969 0.0174782926 17.3125
15 -154.1914632790 0.680E-03 0.4201171143 0.0175006522 18.7005
19 -154.1913813501 0.593E-03 0.4206328881 0.0174620984 20.6755
20 -154.1914520782 0.566E-03 0.4210172634 0.0174723924 21.7420
22 -154.1914322364 0.515E-03 0.4210922370 0.0174590941 22.7800
23 -154.1916701546 0.472E-03 0.4226245194 0.0174975385 26.0135
29 -154.1916038686 0.336E-03 0.4218077893 0.0174916312 27.6605
31 -154.1916426777 0.321E-03 0.4221305840 0.0174893521 28.7487
33 -154.1916362379 0.302E-03 0.4222365745 0.0174823256 29.8039
35 -154.1916077239 0.297E-03 0.4219570852 0.0174803528 31.2205
39 -154.1916081094 0.269E-03 0.4217963939 0.0174851751 33.0055
41 -154.1916171052 0.251E-03 0.4221288189 0.0174773053 34.9716
45 -154.1914853797 0.230E-03 0.4211725749 0.0174572169 36.4075
47 -154.1915876847 0.232E-03 0.4218286281 0.0174735245 37.4678
49 -154.1916167400 0.229E-03 0.4219193704 0.0174790537 38.6685
54 -154.1914919899 0.192E-03 0.4211886239 0.0174545824 40.2675
58 -154.1914336545 0.180E-03 0.4208683200 0.0174424849 41.9855
60 -154.1914178514 0.175E-03 0.4207819021 0.0174393947 43.1615
65 -154.1913633975 0.173E-03 0.4201713511 0.0174365863 44.5527
69 -154.1913662156 0.168E-03 0.4203806455 0.0174310108 45.5782
74 -154.1914520404 0.156E-03 0.4209313075 0.0174447733 46.8156
77 -154.1913996844 0.150E-03 0.4205099139 0.0174380676 49.5656
========== ================= =========== =============== =============== =================
n_d = 84408
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.602722 GB ] [ VIRT MEM : 9.275448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.757296 s ] [ CPU TIME: 9266.858383 s ] <<<<< ..
* Number of generators 83849
.. >>>>> [ RES MEM : 2.602722 GB ] [ VIRT MEM : 9.275448 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.757801 s ] [ CPU TIME: 9266.895296 s ] <<<<< ..
* Number of selectors 83849
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8530402793042012
Summary at N_det = 84408
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.10981791
# PT2 -0.08148426 0.00014578
# rPT2 -0.08008891 0.00014328
#
# E+PT2 -154.19130217 0.00014578
# E+rPT2 -154.18990681 0.00014328
# ============ =============================
N_det = 84408
N_states = 1
N_sop = 15294
* State 1
< S^2 > = 2.103781672749941E-011
E = -154.109817908319
Variance = 0.419839573952049
PT norm = 0.131994527624731
PT2 = -8.148425889065136E-002
rPT2 = -8.008890550376346E-002
E+PT2 = -154.191302167210 +/- 1.457805290472492E-004
E+rPT2 = -154.189906813823 +/- 1.432841529653195E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.177851783000
Vee = 148.554616666162
Vecp = 0.000000000000000E+000
T = 153.989947401567
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0966 -154.20916863
-0.1363 -154.20577463
-0.1911 -154.20379094
-0.2454 -154.20340612
-0.2957 -154.20257838
-0.3365 -154.20178661
-0.3691 -154.20123246
=========== ===================
* Number of unique beta determinants 28503
* Number of unique alpha determinants 28503
.. >>>>> [ RES MEM : 2.598846 GB ] [ VIRT MEM : 9.266869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.816020 s ] [ CPU TIME: 9342.594391 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 168881
* Number of threads for diagonalization 72
* Memory(Gb) 0.3082974106073380
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1098180687 0.000000 0.197E-02
2 -154.1161862393 0.000000 0.262E-03
3 -154.1164118242 0.000000 0.497E-04
4 -154.1164802592 0.000000 0.124E-04
5 -154.1164986689 0.000000 0.480E-06
6 -154.1164998822 0.000000 0.410E-07
7 -154.1164999668 0.000000 0.285E-08
8 -154.1164999726 0.000000 0.179E-09
9 -154.1164999730 0.000000 0.977E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.791149 GB ] [ VIRT MEM : 9.479359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.632101 s ] [ CPU TIME: 9971.495604 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.715740 GB ] [ VIRT MEM : 9.365582 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.641921 s ] [ CPU TIME: 9972.192912 s ] <<<<< ..
* Energy of state 1 -154.1164999730240
* S^2 of state 1 0.7162250943268044E-11
* Saved determinants 168881
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.561695 GB ] [ VIRT MEM : 9.207203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.768961 s ] [ CPU TIME: 10030.974717 s ] <<<<< ..
* Number of generators 166630
.. >>>>> [ RES MEM : 2.561695 GB ] [ VIRT MEM : 9.207203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.769616 s ] [ CPU TIME: 10031.021809 s ] <<<<< ..
* Number of selectors 166630
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -154.1164999730240
.. >>>>> [ RES MEM : 2.572403 GB ] [ VIRT MEM : 9.219723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.850992 s ] [ CPU TIME: 10036.784398 s ] <<<<< ..
* Number of generators 166630
.. >>>>> [ RES MEM : 2.572403 GB ] [ VIRT MEM : 9.219723 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.851682 s ] [ CPU TIME: 10036.833735 s ] <<<<< ..
* Number of selectors 166630
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 201835
* Number of fragmented tasks 9174
* Number of threads for PT2 72
* Memory (Gb) 1.833053425326943
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1954044829 0.848E-03 0.4250568043 0.0159808456 15.7104
7 -154.1937741901 0.936E-03 0.4080142614 0.0159615114 18.4232
8 -154.1934836464 0.896E-03 0.4062450012 0.0159026976 20.1904
9 -154.1931831326 0.829E-03 0.4046680302 0.0158504920 22.2077
11 -154.1930431800 0.673E-03 0.4041521734 0.0158286495 24.4725
14 -154.1930325490 0.488E-03 0.4034234157 0.0158408896 26.0165
15 -154.1929787571 0.457E-03 0.4022127975 0.0158606358 27.6924
18 -154.1930408834 0.378E-03 0.4028222722 0.0158638376 29.1334
20 -154.1931211024 0.362E-03 0.4030087365 0.0158854706 31.5264
21 -154.1930866515 0.342E-03 0.4029651656 0.0158712206 32.8597
24 -154.1929318090 0.317E-03 0.4021331905 0.0158396268 35.0114
27 -154.1928690626 0.303E-03 0.4019511815 0.0158180578 36.3364
28 -154.1928746454 0.292E-03 0.4020342919 0.0158172017 37.4464
29 -154.1929553656 0.294E-03 0.4024181998 0.0158345503 39.6734
31 -154.1930529852 0.276E-03 0.4027025285 0.0158651718 40.8671
32 -154.1931478637 0.284E-03 0.4032762636 0.0158839156 42.5440
34 -154.1932609063 0.277E-03 0.4042061560 0.0158960679 44.1484
35 -154.1932254888 0.271E-03 0.4037488075 0.0158977322 45.8804
39 -154.1932763495 0.258E-03 0.4040990959 0.0159025171 46.9605
40 -154.1932860238 0.252E-03 0.4042319823 0.0159006973 48.3794
41 -154.1932172363 0.255E-03 0.4038265599 0.0158880497 49.6314
43 -154.1932527654 0.237E-03 0.4043169899 0.0158857534 51.9484
46 -154.1931012300 0.237E-03 0.4033584559 0.0158599053 53.1434
48 -154.1931140206 0.237E-03 0.4034804043 0.0158598898 55.3544
51 -154.1931197384 0.223E-03 0.4033827124 0.0158651305 56.8876
54 -154.1931135306 0.216E-03 0.4038083743 0.0158489250 58.5209
60 -154.1930992939 0.208E-03 0.4038847940 0.0158421572 59.8692
61 -154.1930629884 0.208E-03 0.4035714793 0.0158382106 61.2026
65 -154.1930909627 0.190E-03 0.4037560922 0.0158424280 62.7045
68 -154.1931027858 0.183E-03 0.4037632526 0.0158471359 63.7874
71 -154.1930660144 0.176E-03 0.4036018331 0.0158383413 64.9984
75 -154.1930807247 0.169E-03 0.4036739114 0.0158433234 66.0213
77 -154.1930884225 0.165E-03 0.4037823558 0.0158425291 67.2603
80 -154.1930454192 0.162E-03 0.4034498598 0.0158374683 68.8534
84 -154.1930970237 0.160E-03 0.4036972079 0.0158492269 71.0874
87 -154.1931170539 0.161E-03 0.4038257360 0.0158518267 72.4274
89 -154.1931817988 0.164E-03 0.4042446876 0.0158628448 73.7627
93 -154.1931940921 0.162E-03 0.4043957344 0.0158628323 75.4844
96 -154.1932044329 0.156E-03 0.4044253780 0.0158653599 77.5154
105 -154.1932026351 0.144E-03 0.4043965148 0.0158648522 79.0724
110 -154.1932509621 0.139E-03 0.4048519763 0.0158679463 81.8233
118 -154.1932442886 0.129E-03 0.4048412177 0.0158665649 83.2626
122 -154.1932421594 0.125E-03 0.4049674118 0.0158622991 84.8432
========== ================= =========== =============== =============== =================
n_d = 168881
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.013355 GB ] [ VIRT MEM : 9.440834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.304991 s ] [ CPU TIME: 16106.635377 s ] <<<<< ..
* Number of generators 166630
.. >>>>> [ RES MEM : 3.013355 GB ] [ VIRT MEM : 9.440834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232.305678 s ] [ CPU TIME: 16106.684486 s ] <<<<< ..
* Number of selectors 166630
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8619216534877436
Summary at N_det = 168881
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11649997
# PT2 -0.07674219 0.00012510
# rPT2 -0.07554389 0.00012315
#
# E+PT2 -154.19324216 0.00012510
# E+rPT2 -154.19204386 0.00012315
# ============ =============================
N_det = 168881
N_states = 1
N_sop = 24389
* State 1
< S^2 > = 7.162250943268044E-012
E = -154.116499973024
Variance = 0.404967411776069
PT norm = 0.125945619764891
PT2 = -7.674218639672276E-002
rPT2 = -7.554388666834512E-002
E+PT2 = -154.193242159421 +/- 1.251001322343222E-004
E+rPT2 = -154.192043859692 +/- 1.231467417783683E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.177413810463
Vee = 148.539554389041
Vecp = 0.000000000000000E+000
T = 153.997889641446
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0801 -154.22756423
-0.0966 -154.21257271
-0.1363 -154.20750898
-0.1911 -154.20515034
-0.2454 -154.20450341
-0.2957 -154.20364108
-0.3365 -154.20286864
=========== ===================
* Number of unique beta determinants 50486
* Number of unique alpha determinants 50486
.. >>>>> [ RES MEM : 2.921719 GB ] [ VIRT MEM : 9.349205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 234.554974 s ] [ CPU TIME: 16267.593000 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 337825
* Number of threads for diagonalization 72
* Memory(Gb) 0.5972927026450634
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1164999823 0.000000 0.123E-02
2 -154.1208545646 0.000000 0.241E-03
3 -154.1210494192 0.000000 0.576E-04
4 -154.1211458978 0.000000 0.182E-04
5 -154.1211816019 0.000000 0.148E-05
6 -154.1211860209 0.000000 0.244E-06
7 -154.1211864618 0.000000 0.207E-07
8 -154.1211865030 0.000000 0.150E-08
9 -154.1211865062 0.000000 0.111E-09
10 -154.1211865065 0.000000 0.842E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.055241 GB ] [ VIRT MEM : 9.541580 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.822476 s ] [ CPU TIME: 17675.321142 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.738262 GB ] [ VIRT MEM : 9.163151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.862507 s ] [ CPU TIME: 17678.197895 s ] <<<<< ..
* Energy of state 1 -154.1211865064734
* S^2 of state 1 0.2830806148317582E-11
* Saved determinants 337825
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.743805 GB ] [ VIRT MEM : 9.163151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.939198 s ] [ CPU TIME: 17763.417748 s ] <<<<< ..
* Number of generators 331715
.. >>>>> [ RES MEM : 2.743805 GB ] [ VIRT MEM : 9.163151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 258.940284 s ] [ CPU TIME: 17763.495402 s ] <<<<< ..
* Number of selectors 331715
* Number of comb teeth 100
* pt2_n_tasks_max 34
* PT2 Energy denominator -154.1211865064734
.. >>>>> [ RES MEM : 2.783909 GB ] [ VIRT MEM : 9.203796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.118320 s ] [ CPU TIME: 17776.103804 s ] <<<<< ..
* Number of generators 331715
.. >>>>> [ RES MEM : 2.783909 GB ] [ VIRT MEM : 9.203796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.119384 s ] [ CPU TIME: 17776.179281 s ] <<<<< ..
* Number of selectors 331715
* Number of comb teeth 100
* pt2_n_tasks_max 34
* Number of tasks 387470
* Number of fragmented tasks 9596
* Number of threads for PT2 72
* Memory (Gb) 3.663309380598366
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1945702608 0.311E-02 0.3970490533 0.0148184648 21.7491
4 -154.1949947735 0.205E-02 0.4015012199 0.0148229118 24.7044
6 -154.1952737451 0.125E-02 0.4021094947 0.0148960782 27.3902
7 -154.1950175611 0.108E-02 0.3996451883 0.0148663780 33.8837
10 -154.1944488423 0.825E-03 0.3939485244 0.0148344121 35.3715
12 -154.1943309318 0.640E-03 0.3925230511 0.0148336606 38.9122
14 -154.1943357920 0.592E-03 0.3921626698 0.0148495304 40.3408
15 -154.1943173622 0.551E-03 0.3920005024 0.0148455052 44.1232
17 -154.1940827848 0.515E-03 0.3902189953 0.0148188738 48.1252
19 -154.1941003056 0.493E-03 0.3900502364 0.0148310001 49.9072
21 -154.1943522668 0.484E-03 0.3914153121 0.0148759872 51.1818
23 -154.1942303028 0.455E-03 0.3907873591 0.0148481899 53.5882
24 -154.1942105791 0.449E-03 0.3906079619 0.0148463878 57.8699
27 -154.1944340961 0.417E-03 0.3919527986 0.0148893546 60.0102
29 -154.1943990518 0.396E-03 0.3918064062 0.0148812354 61.1552
30 -154.1944617831 0.397E-03 0.3920463736 0.0148985888 62.4982
32 -154.1944910050 0.373E-03 0.3923003993 0.0149008529 65.2892
34 -154.1944790972 0.340E-03 0.3920678920 0.0149019434 68.7242
37 -154.1945011314 0.323E-03 0.3919417174 0.0149162729 71.4172
41 -154.1944713903 0.299E-03 0.3915795708 0.0149160148 73.8973
42 -154.1944547436 0.292E-03 0.3915682604 0.0149097388 75.9305
43 -154.1944617583 0.285E-03 0.3916211532 0.0149094305 77.9422
48 -154.1943850790 0.257E-03 0.3911342501 0.0148951245 79.9882
49 -154.1944045777 0.245E-03 0.3913611630 0.0148966302 83.3652
53 -154.1943505329 0.224E-03 0.3910232112 0.0148883574 85.8018
58 -154.1943747686 0.217E-03 0.3911772293 0.0148902655 87.3822
60 -154.1944094255 0.213E-03 0.3912257777 0.0149009841 89.3421
62 -154.1944727647 0.201E-03 0.3916865389 0.0149079800 91.4913
69 -154.1944611141 0.188E-03 0.3917848170 0.0149001687 95.1742
76 -154.1944361624 0.167E-03 0.3915626886 0.0148961266 96.4742
77 -154.1944159809 0.166E-03 0.3914270527 0.0148931324 100.0823
80 -154.1944992080 0.176E-03 0.3918061810 0.0149110894 103.9399
86 -154.1945806931 0.172E-03 0.3924066563 0.0149223117 106.6733
87 -154.1945675039 0.170E-03 0.3922809934 0.0149216923 107.7486
92 -154.1945887009 0.172E-03 0.3923740499 0.0149256619 108.7552
93 -154.1945613538 0.172E-03 0.3922125712 0.0149208285 110.0492
98 -154.1945633846 0.170E-03 0.3923413209 0.0149175966 112.3782
100 -154.1945336826 0.169E-03 0.3921549855 0.0149125481 113.4523
103 -154.1946009830 0.158E-03 0.3925221919 0.0149250346 114.5144
105 -154.1945779233 0.156E-03 0.3923784108 0.0149211293 117.3883
113 -154.1945071184 0.149E-03 0.3919808674 0.0149075434 118.7682
114 -154.1945024015 0.148E-03 0.3919609609 0.0149066025 119.9082
120 -154.1945278696 0.136E-03 0.3921994391 0.0149094568 122.0633
121 -154.1945270101 0.135E-03 0.3921750914 0.0149097122 123.3322
124 -154.1945223297 0.132E-03 0.3921305786 0.0149094178 127.3153
131 -154.1944532154 0.125E-03 0.3916873066 0.0148981447 128.8876
136 -154.1944190099 0.121E-03 0.3914957713 0.0148907517 130.2587
137 -154.1944347669 0.121E-03 0.3916099978 0.0148927577 131.6266
141 -154.1944984484 0.118E-03 0.3919848477 0.0149038000 133.3891
146 -154.1945176425 0.116E-03 0.3920959854 0.0149071287 136.8764
========== ================= =========== =============== =============== =================
n_d = 337825
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.025059 GB ] [ VIRT MEM : 9.399529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.181894 s ] [ CPU TIME: 27581.732126 s ] <<<<< ..
* Number of generators 331715
.. >>>>> [ RES MEM : 3.025059 GB ] [ VIRT MEM : 9.399529 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.182959 s ] [ CPU TIME: 27581.809121 s ] <<<<< ..
* Number of selectors 331715
* Number of comb teeth 100
* pt2_n_tasks_max 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8682710925278032
Summary at N_det = 337825
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12118651
# PT2 -0.07333114 0.00011556
# rPT2 -0.07225404 0.00011386
#
# E+PT2 -154.19451764 0.00011556
# E+rPT2 -154.19344054 0.00011386
# ============ =============================
N_det = 337825
N_states = 1
N_sop = 37708
* State 1
< S^2 > = 2.830806148317582E-012
E = -154.121186506473
Variance = 0.392095985369057
PT norm = 0.122094752802661
PT2 = -7.333113599372953E-002
rPT2 = -7.225403578592414E-002
E+PT2 = -154.194517642467 +/- 1.155613069724218E-004
E+rPT2 = -154.193440542259 +/- 1.138639228249172E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.183156989606
Vee = 148.531235259933
Vecp = 0.000000000000000E+000
T = 154.007265416248
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0755 -154.22411547
-0.0801 -154.22614747
-0.0966 -154.21458409
-0.1363 -154.20879788
-0.1911 -154.20619971
-0.2454 -154.20539163
-0.2957 -154.20450417
=========== ===================
* Number of unique beta determinants 91154
* Number of unique alpha determinants 91154
.. >>>>> [ RES MEM : 3.005184 GB ] [ VIRT MEM : 9.351257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 402.902339 s ] [ CPU TIME: 27986.160564 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 675654
* Number of threads for diagonalization 72
* Memory(Gb) 1.165462236851454
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1211865648 0.000000 0.112E-02
2 -154.1253536463 0.000000 0.196E-03
3 -154.1255081114 0.000000 0.453E-04
4 -154.1255975953 0.000000 0.194E-04
5 -154.1256423937 0.000000 0.250E-05
6 -154.1256503735 0.000000 0.522E-06
7 -154.1256513804 0.000000 0.643E-07
8 -154.1256515087 0.000000 0.649E-08
9 -154.1256515236 0.000000 0.569E-09
10 -154.1256515250 0.000000 0.446E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.573620 GB ] [ VIRT MEM : 10.041679 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 455.332081 s ] [ CPU TIME: 31582.090804 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.939392 GB ] [ VIRT MEM : 9.285809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 455.414343 s ] [ CPU TIME: 31587.997468 s ] <<<<< ..
* Energy of state 1 -154.1256515249871
* S^2 of state 1 0.2480724790497156E-10
* Saved determinants 675654
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.927555 GB ] [ VIRT MEM : 9.270168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.391957 s ] [ CPU TIME: 31721.477026 s ] <<<<< ..
* Number of generators 661806
.. >>>>> [ RES MEM : 2.927555 GB ] [ VIRT MEM : 9.270168 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.393742 s ] [ CPU TIME: 31721.602066 s ] <<<<< ..
* Number of selectors 661806
* Number of comb teeth 100
* pt2_n_tasks_max 67
* PT2 Energy denominator -154.1256515249871
.. >>>>> [ RES MEM : 3.002285 GB ] [ VIRT MEM : 9.345043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.758657 s ] [ CPU TIME: 31747.505991 s ] <<<<< ..
* Number of generators 661806
.. >>>>> [ RES MEM : 3.002285 GB ] [ VIRT MEM : 9.345043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 463.760424 s ] [ CPU TIME: 31747.632780 s ] <<<<< ..
* Number of selectors 661806
* Number of comb teeth 100
* pt2_n_tasks_max 67
* Number of tasks 768594
* Number of fragmented tasks 10114
* Number of threads for PT2 72
* Memory (Gb) 7.323144978359341
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1958974428 0.184E-02 0.3823486870 0.0139934645 48.0709
5 -154.1952192757 0.108E-02 0.3759277307 0.0139748190 54.7250
6 -154.1952738914 0.873E-03 0.3767597608 0.0139552600 57.3902
7 -154.1957977564 0.913E-03 0.3797843716 0.0140418940 66.8609
9 -154.1955751385 0.699E-03 0.3782915562 0.0140042142 68.3859
11 -154.1960684014 0.823E-03 0.3804201559 0.0141161647 72.7370
12 -154.1962026142 0.762E-03 0.3816548874 0.0141259353 77.6227
14 -154.1963250480 0.620E-03 0.3828829099 0.0141287703 81.0097
15 -154.1962683652 0.579E-03 0.3826331249 0.0141135428 84.2674
17 -154.1963357626 0.511E-03 0.3829117811 0.0141251668 86.0795
18 -154.1962868812 0.509E-03 0.3822301946 0.0141339696 89.1729
19 -154.1960214288 0.551E-03 0.3805936045 0.0140892035 105.9019
28 -154.1960042189 0.395E-03 0.3808040953 0.0140782375 110.2029
29 -154.1959250572 0.366E-03 0.3806463468 0.0140544658 117.1269
31 -154.1959483933 0.344E-03 0.3812200846 0.0140452775 119.2489
32 -154.1958816122 0.340E-03 0.3806805461 0.0140374441 122.5599
33 -154.1958198373 0.336E-03 0.3804052955 0.0140244546 124.1570
34 -154.1958167280 0.326E-03 0.3803243191 0.0140272533 127.3689
35 -154.1958330792 0.317E-03 0.3804405061 0.0140299227 129.9660
37 -154.1958675591 0.299E-03 0.3806635981 0.0140393860 134.0030
38 -154.1958812622 0.292E-03 0.3806486940 0.0140430321 135.9390
42 -154.1959653436 0.287E-03 0.3813396616 0.0140518782 142.7010
43 -154.1959801819 0.280E-03 0.3814112871 0.0140551331 144.9456
44 -154.1960304452 0.278E-03 0.3817035999 0.0140638683 147.8609
45 -154.1959919307 0.270E-03 0.3814343118 0.0140574040 150.5821
49 -154.1961182652 0.255E-03 0.3823153355 0.0140786182 153.1584
50 -154.1961083103 0.250E-03 0.3821407725 0.0140802511 156.1479
55 -154.1961670120 0.231E-03 0.3822049210 0.0140994559 158.1900
56 -154.1961608649 0.227E-03 0.3822054454 0.0140970263 160.7373
60 -154.1962241139 0.215E-03 0.3826470781 0.0141061144 165.0220
61 -154.1962335254 0.212E-03 0.3826553468 0.0141089472 167.0649
63 -154.1962232130 0.206E-03 0.3824885767 0.0141106031 171.0569
67 -154.1962129199 0.198E-03 0.3824115307 0.0141088758 173.2599
68 -154.1962494606 0.199E-03 0.3826597185 0.0141152651 177.4003
75 -154.1962260721 0.191E-03 0.3824961251 0.0141144293 180.7093
80 -154.1962764089 0.175E-03 0.3828362853 0.0141226895 187.1879
82 -154.1963359331 0.177E-03 0.3832140554 0.0141325186 189.8270
86 -154.1963545386 0.171E-03 0.3832374406 0.0141378313 191.2509
87 -154.1963755016 0.170E-03 0.3833636120 0.0141414211 195.0281
91 -154.1964532416 0.170E-03 0.3841346236 0.0141458695 197.4678
95 -154.1963851114 0.173E-03 0.3837563511 0.0141325930 200.4356
97 -154.1963415252 0.168E-03 0.3833866820 0.0141289134 203.5539
98 -154.1963455388 0.166E-03 0.3833323154 0.0141318843 206.4789
100 -154.1963332725 0.171E-03 0.3831568099 0.0141325679 207.4969
102 -154.1963555466 0.170E-03 0.3832801164 0.0141371400 208.5050
103 -154.1963716497 0.170E-03 0.3834260145 0.0141381466 212.6510
105 -154.1964057416 0.168E-03 0.3836973195 0.0141422366 214.7120
107 -154.1964137441 0.175E-03 0.3837093206 0.0141443620 221.9479
118 -154.1964252123 0.171E-03 0.3838593884 0.0141439060 223.9629
120 -154.1963957045 0.173E-03 0.3836171876 0.0141406293 226.5329
125 -154.1964460356 0.168E-03 0.3839873223 0.0141460947 227.6100
127 -154.1964012566 0.169E-03 0.3836630909 0.0141397677 229.0072
128 -154.1964028204 0.168E-03 0.3836415922 0.0141408488 231.2501
131 -154.1963557666 0.167E-03 0.3832013090 0.0141372895 237.9200
136 -154.1963242986 0.167E-03 0.3829815477 0.0141330417 241.6939
139 -154.1963589053 0.167E-03 0.3831720066 0.0141398471 245.0257
147 -154.1963165985 0.163E-03 0.3828667733 0.0141338312 246.7219
148 -154.1963206448 0.162E-03 0.3829129991 0.0141339924 248.2510
149 -154.1963114265 0.161E-03 0.3828675553 0.0141320566 252.5118
152 -154.1963196490 0.159E-03 0.3829635146 0.0141321785 254.2843
160 -154.1963222503 0.152E-03 0.3829941876 0.0141315048 259.3039
165 -154.1963302443 0.146E-03 0.3830258635 0.0141334128 260.6639
169 -154.1963375034 0.144E-03 0.3830925141 0.0141338566 264.7399
170 -154.1963461464 0.144E-03 0.3831721881 0.0141346330 268.8969
174 -154.1962977575 0.135E-03 0.3827848770 0.0141286604 271.1239
175 -154.1962960940 0.134E-03 0.3827751060 0.0141282058 273.6929
176 -154.1962960358 0.133E-03 0.3827487651 0.0141290068 275.5279
188 -154.1962229858 0.126E-03 0.3821618037 0.0141210658 279.9229
194 -154.1962248581 0.124E-03 0.3822170493 0.0141201922 281.0799
195 -154.1962606301 0.122E-03 0.3825071798 0.0141240342 288.5629
201 -154.1962756448 0.121E-03 0.3826050724 0.0141261467 291.8110
215 -154.1962260081 0.112E-03 0.3823554234 0.0141157441 293.4076
220 -154.1962238087 0.110E-03 0.3823217668 0.0141156639 295.8459
221 -154.1962235808 0.109E-03 0.3823338915 0.0141152335 304.3534
========== ================= =========== =============== =============== =================
n_d = 675654
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.351067 GB ] [ VIRT MEM : 9.688789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 770.578452 s ] [ CPU TIME: 53411.701179 s ] <<<<< ..
* Number of generators 661806
.. >>>>> [ RES MEM : 3.351067 GB ] [ VIRT MEM : 9.688789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 770.580234 s ] [ CPU TIME: 53411.829023 s ] <<<<< ..
* Number of selectors 661806
* Number of comb teeth 100
* pt2_n_tasks_max 67
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8735499817445039
Summary at N_det = 675654
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12565152
# PT2 -0.07056781 0.00010626
# rPT2 -0.06958573 0.00010478
#
# E+PT2 -154.19621934 0.00010626
# E+rPT2 -154.19523726 0.00010478
# ============ =============================
N_det = 675654
N_states = 1
N_sop = 58910
* State 1
< S^2 > = 2.480724790497156E-011
E = -154.125651524987
Variance = 0.382333947416412
PT norm = 0.118799299843169
PT2 = -7.056781262603801E-002
rPT2 = -6.958573017442263E-002
E+PT2 = -154.196219337613 +/- 1.062602044040544E-004
E+rPT2 = -154.195237255162 +/- 1.047813958911237E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.196614031988
Vee = 148.527769097814
Vecp = 0.000000000000000E+000
T = 154.019723602235
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0723 -154.24209305
-0.0755 -154.23210202
-0.0801 -154.22950860
-0.0966 -154.21719921
-0.1363 -154.21029116
-0.1911 -154.20734134
-0.2454 -154.20635590
=========== ===================
* Number of unique beta determinants 165827
* Number of unique alpha determinants 165827
.. >>>>> [ RES MEM : 3.360661 GB ] [ VIRT MEM : 9.818027 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 787.264068 s ] [ CPU TIME: 54580.334693 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1351318
* Number of threads for diagonalization 72
* Memory(Gb) 2.282125726342201
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1256515541 0.000000 0.104E-02
2 -154.1297212071 0.000000 0.160E-03
3 -154.1298499272 0.000000 0.348E-04
4 -154.1299230667 0.000000 0.158E-04
5 -154.1299644356 0.000000 0.292E-05
6 -154.1299744472 0.000000 0.799E-06
7 -154.1299762573 0.000000 0.172E-06
8 -154.1299765997 0.000000 0.238E-07
9 -154.1299766623 0.000000 0.297E-08
10 -154.1299766693 0.000000 0.262E-09
11 -154.1299766699 0.000000 0.239E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.417690 GB ] [ VIRT MEM : 11.042488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 966.790176 s ] [ CPU TIME: 66558.291045 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.088917 GB ] [ VIRT MEM : 9.531246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 966.944896 s ] [ CPU TIME: 66564.459515 s ] <<<<< ..
* Energy of state 1 -154.1299766698973
* S^2 of state 1 0.2025851211309390E-10
* Saved determinants 1351318
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.004066 GB ] [ VIRT MEM : 9.447750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 982.607094 s ] [ CPU TIME: 66800.457021 s ] <<<<< ..
* Number of generators 1321923
.. >>>>> [ RES MEM : 3.004066 GB ] [ VIRT MEM : 9.447750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 982.610301 s ] [ CPU TIME: 66800.684701 s ] <<<<< ..
* Number of selectors 1321923
* Number of comb teeth 100
* pt2_n_tasks_max 133
* PT2 Energy denominator -154.1299766698973
.. >>>>> [ RES MEM : 3.197147 GB ] [ VIRT MEM : 9.643726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 983.481672 s ] [ CPU TIME: 66860.740394 s ] <<<<< ..
* Number of generators 1321923
.. >>>>> [ RES MEM : 3.197147 GB ] [ VIRT MEM : 9.643726 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 983.484856 s ] [ CPU TIME: 66860.966421 s ] <<<<< ..
* Number of selectors 1321923
* Number of comb teeth 100
* pt2_n_tasks_max 133
* Number of tasks 1506911
* Number of fragmented tasks 10764
* Number of threads for PT2 72
* Memory (Gb) 9.304832682795823
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1977817342 0.132E-02 0.3701501885 0.0134050634 100.5453
4 -154.1979299874 0.815E-03 0.3724737433 0.0134024587 111.6027
5 -154.1977352201 0.650E-03 0.3726997770 0.0133261694 123.8207
6 -154.1980500676 0.632E-03 0.3749647333 0.0133608339 130.3512
7 -154.1981394696 0.537E-03 0.3749927291 0.0133954248 150.1620
8 -154.1983962558 0.522E-03 0.3766551284 0.0134270909 153.4842
9 -154.1979097441 0.690E-03 0.3735399326 0.0133549806 161.7432
10 -154.1978280860 0.620E-03 0.3729991442 0.0133444889 162.8904
12 -154.1982063141 0.581E-03 0.3753559805 0.0134097478 182.0896
14 -154.1981195520 0.512E-03 0.3738655728 0.0134200446 186.6092
15 -154.1981040929 0.517E-03 0.3736509632 0.0134216745 200.6082
18 -154.1977006021 0.485E-03 0.3708733147 0.0133603865 208.0523
19 -154.1978437129 0.454E-03 0.3719649274 0.0133755579 211.1672
20 -154.1978259777 0.431E-03 0.3717766893 0.0133761651 224.2852
23 -154.1976524718 0.400E-03 0.3710465882 0.0133368587 230.1480
24 -154.1977834061 0.405E-03 0.3717874295 0.0133622308 240.5062
27 -154.1976777928 0.357E-03 0.3708775491 0.0133493410 250.2677
28 -154.1976824202 0.344E-03 0.3709317287 0.0133494806 259.7972
29 -154.1977218080 0.334E-03 0.3711713940 0.0133582417 277.8452
32 -154.1976415252 0.340E-03 0.3703207386 0.0133558176 280.7602
34 -154.1977108340 0.325E-03 0.3709507408 0.0133602476 291.7413
36 -154.1978482702 0.324E-03 0.3720327891 0.0133778493 298.8952
37 -154.1978754784 0.316E-03 0.3721521345 0.0133830522 302.2239
40 -154.1977085230 0.311E-03 0.3713117373 0.0133499197 312.4262
41 -154.1977846720 0.298E-03 0.3718705027 0.0133582891 322.5382
42 -154.1977247179 0.297E-03 0.3713734970 0.0133521441 335.0782
43 -154.1977319692 0.290E-03 0.3713761359 0.0133545529 336.3447
47 -154.1976250932 0.286E-03 0.3708151018 0.0133329905 350.2172
51 -154.1975992417 0.263E-03 0.3705831629 0.0133333211 357.0452
54 -154.1976037691 0.257E-03 0.3707349822 0.0133304434 359.2012
55 -154.1975758212 0.262E-03 0.3704592703 0.0133297442 368.0068
62 -154.1976181517 0.241E-03 0.3708431448 0.0133313083 373.0232
63 -154.1976032113 0.238E-03 0.3706689394 0.0133315420 382.5668
68 -154.1976050854 0.225E-03 0.3705821151 0.0133334160 396.8030
71 -154.1975589325 0.218E-03 0.3702356313 0.0133281179 410.0852
80 -154.1975723842 0.209E-03 0.3706392645 0.0133232788 416.0872
86 -154.1976425038 0.198E-03 0.3712358251 0.0133309077 433.4462
93 -154.1975617794 0.191E-03 0.3708084131 0.0133139929 439.7992
95 -154.1976019750 0.185E-03 0.3709681739 0.0133247187 446.1940
101 -154.1975897089 0.174E-03 0.3707976417 0.0133259895 447.2105
102 -154.1976003039 0.173E-03 0.3708376663 0.0133284923 454.4812
104 -154.1975627369 0.172E-03 0.3706363751 0.0133208722 464.0712
105 -154.1975837098 0.171E-03 0.3708035324 0.0133232657 472.6120
107 -154.1975932646 0.171E-03 0.3709350398 0.0133225445 482.2688
115 -154.1975490223 0.162E-03 0.3707255959 0.0133133535 499.4251
128 -154.1975228902 0.156E-03 0.3706134415 0.0133080728 504.8452
138 -154.1974974973 0.148E-03 0.3704814776 0.0133023902 511.6962
139 -154.1975201031 0.149E-03 0.3705809776 0.0133071371 526.9522
151 -154.1974627224 0.142E-03 0.3702348112 0.0132987637 534.2532
157 -154.1974541463 0.138E-03 0.3702233833 0.0132959588 549.5652
163 -154.1974352908 0.136E-03 0.3700433157 0.0132953834 564.3552
165 -154.1974408485 0.137E-03 0.3700232715 0.0132975350 570.4818
173 -154.1974077336 0.128E-03 0.3697119743 0.0132957345 572.0037
174 -154.1974243375 0.127E-03 0.3698199826 0.0132984505 576.6972
176 -154.1974215114 0.126E-03 0.3698379042 0.0132970076 579.7027
189 -154.1974548621 0.121E-03 0.3701120918 0.0133005015 581.1841
190 -154.1974637629 0.120E-03 0.3702256368 0.0133000869 585.1252
193 -154.1974553507 0.120E-03 0.3702334986 0.0132970780 594.6373
197 -154.1974425057 0.119E-03 0.3701184191 0.0132961098 597.3633
198 -154.1974494866 0.119E-03 0.3701619676 0.0132973938 600.2321
201 -154.1974321667 0.117E-03 0.3700457537 0.0132951094 606.1849
205 -154.1974315113 0.115E-03 0.3700269592 0.0132952531 614.6323
221 -154.1974004210 0.108E-03 0.3698865037 0.0132887826 617.3843
========== ================= =========== =============== =============== =================
n_d = 1351318
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.670662 GB ] [ VIRT MEM : 10.182289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1606.084779 s ] [ CPU TIME: 110650.204089 s ] <<<<< ..
* Number of generators 1321923
.. >>>>> [ RES MEM : 3.670662 GB ] [ VIRT MEM : 10.182289 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1606.087961 s ] [ CPU TIME: 110650.429984 s ] <<<<< ..
* Number of selectors 1321923
* Number of comb teeth 100
* pt2_n_tasks_max 133
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8793794020546605
Summary at N_det = 1351318
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12997667
# PT2 -0.06741501 0.00010408
# rPT2 -0.06653103 0.00010271
#
# E+PT2 -154.19739168 0.00010408
# E+rPT2 -154.19650770 0.00010271
# ============ =============================
N_det = 1351318
N_states = 1
N_sop = 90806
* State 1
< S^2 > = 2.025851211309390E-011
E = -154.129976669897
Variance = 0.369876436161275
PT norm = 0.115268073674583
PT2 = -6.741500841268527E-002
rPT2 = -6.653102867728967E-002
E+PT2 = -154.197391678310 +/- 1.040762415470402E-004
E+rPT2 = -154.196507698575 +/- 1.027115411542059E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.207311956818
Vee = 148.522114630354
Vecp = 0.000000000000000E+000
T = 154.031750849615
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0696 -154.22417780
-0.0723 -154.23208619
-0.0755 -154.23048046
-0.0801 -154.22936612
-0.0966 -154.21896088
-0.1363 -154.21152874
-0.1911 -154.20831524
=========== ===================
* Number of unique beta determinants 307719
* Number of unique alpha determinants 307719
.. >>>>> [ RES MEM : 3.160267 GB ] [ VIRT MEM : 9.963905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1655.952877 s ] [ CPU TIME: 114123.360760 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2702651
* Number of threads for diagonalization 72
* Memory(Gb) 4.493439063429832
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1299766763 0.000000 0.905E-03
2 -154.1336004810 0.000000 0.104E-03
3 -154.1336861037 0.000000 0.185E-04
4 -154.1337246216 0.000000 0.740E-05
5 -154.1337446911 0.000000 0.222E-05
6 -154.1337514517 0.000000 0.769E-06
7 -154.1337537549 0.000000 0.162E-06
8 -154.1337541156 0.000000 0.283E-07
9 -154.1337541821 0.000000 0.440E-08
10 -154.1337541924 0.000000 0.553E-09
11 -154.1337541936 0.000000 0.502E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.470814 GB ] [ VIRT MEM : 13.631939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2203.438521 s ] [ CPU TIME: 150719.492786 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.813038 GB ] [ VIRT MEM : 10.610443 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2203.750058 s ] [ CPU TIME: 150726.443294 s ] <<<<< ..
* Energy of state 1 -154.1337541936171
* S^2 of state 1 0.1606213041361419E-10
* Saved determinants 2702651
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.143017 GB ] [ VIRT MEM : 9.932163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2235.297977 s ] [ CPU TIME: 151157.119163 s ] <<<<< ..
* Number of generators 2641201
.. >>>>> [ RES MEM : 3.143017 GB ] [ VIRT MEM : 9.932163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2235.304280 s ] [ CPU TIME: 151157.572296 s ] <<<<< ..
* Number of selectors 2641201
* Number of comb teeth 100
* pt2_n_tasks_max 265
* PT2 Energy denominator -154.1337541936171
.. >>>>> [ RES MEM : 3.609787 GB ] [ VIRT MEM : 10.402397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2237.046214 s ] [ CPU TIME: 151254.532354 s ] <<<<< ..
* Number of generators 2641201
.. >>>>> [ RES MEM : 3.609787 GB ] [ VIRT MEM : 10.402397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2237.052464 s ] [ CPU TIME: 151254.981827 s ] <<<<< ..
* Number of selectors 2641201
* Number of comb teeth 100
* pt2_n_tasks_max 265
* Number of tasks 2968555
* Number of fragmented tasks 11266
* Number of threads for PT2 72
* Memory (Gb) 9.446099099777639
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1977644651 0.837E-03 0.3553552848 0.0124384870 214.8329
4 -154.1987394194 0.115E-02 0.3622493797 0.0126081876 240.2369
5 -154.1985696469 0.887E-03 0.3600522024 0.0125958169 312.9980
6 -154.1985193222 0.716E-03 0.3606262850 0.0125597041 359.0299
7 -154.1982499917 0.686E-03 0.3586747633 0.0125204058 372.7259
8 -154.1984592995 0.629E-03 0.3592667363 0.0125717257 394.2169
9 -154.1983744788 0.577E-03 0.3586963669 0.0125504836 429.1489
10 -154.1983317030 0.524E-03 0.3585034214 0.0125423916 440.8418
13 -154.1978593099 0.479E-03 0.3559007752 0.0124493167 490.2091
15 -154.1981355222 0.447E-03 0.3585046203 0.0124739103 527.6036
19 -154.1981535254 0.345E-03 0.3586214585 0.0124766024 534.8669
20 -154.1980829215 0.335E-03 0.3579261736 0.0124702275 573.7529
22 -154.1981096567 0.292E-03 0.3579948664 0.0124814510 632.3999
28 -154.1982516209 0.261E-03 0.3588083422 0.0125096228 673.0701
29 -154.1981457004 0.273E-03 0.3580950293 0.0124928277 725.0060
31 -154.1981625144 0.256E-03 0.3581491209 0.0124969960 734.1239
33 -154.1981371819 0.237E-03 0.3580409850 0.0124943780 735.1579
34 -154.1980557407 0.244E-03 0.3575590173 0.0124792876 770.3649
36 -154.1980423695 0.247E-03 0.3578901860 0.0124657675 775.1669
38 -154.1980521237 0.237E-03 0.3581219669 0.0124596819 797.4329
41 -154.1978981215 0.240E-03 0.3570346826 0.0124359550 809.4479
42 -154.1978915077 0.243E-03 0.3570160878 0.0124335031 812.6399
43 -154.1978289221 0.246E-03 0.3564791811 0.0124272534 850.7362
44 -154.1978442297 0.241E-03 0.3565120187 0.0124311373 857.8219
46 -154.1978346451 0.231E-03 0.3565386388 0.0124268151 869.4979
47 -154.1978326244 0.226E-03 0.3565054000 0.0124278900 878.0569
50 -154.1979642424 0.229E-03 0.3572985512 0.0124512430 953.0649
60 -154.1978720471 0.219E-03 0.3567239998 0.0124358698 979.1459
67 -154.1977563953 0.209E-03 0.3559645047 0.0124165591 983.2001
68 -154.1976945244 0.198E-03 0.3555077946 0.0124088278 988.1459
69 -154.1976721782 0.196E-03 0.3553485598 0.0124057312 1027.6789
74 -154.1976022352 0.186E-03 0.3548051643 0.0123989365 1028.7669
77 -154.1976340125 0.181E-03 0.3550890460 0.0124022357 1032.8679
78 -154.1976306700 0.178E-03 0.3551150467 0.0124000386 1054.4739
83 -154.1976077073 0.177E-03 0.3548814600 0.0123997708 1059.6603
84 -154.1976383749 0.177E-03 0.3551642502 0.0124030263 1066.5079
86 -154.1976538759 0.174E-03 0.3552565019 0.0124047361 1081.7219
87 -154.1976868892 0.175E-03 0.3554312452 0.0124111566 1099.2809
91 -154.1976451713 0.170E-03 0.3552022816 0.0124023329 1135.5009
96 -154.1976526157 0.168E-03 0.3552517410 0.0124030604 1149.2218
103 -154.1977130469 0.159E-03 0.3556346421 0.0124133061 1172.0529
108 -154.1977298264 0.155E-03 0.3555827913 0.0124205389 1208.8107
110 -154.1977465743 0.153E-03 0.3555778053 0.0124261708 1213.2299
115 -154.1978183626 0.155E-03 0.3562878799 0.0124321384 1235.4713
126 -154.1978716663 0.150E-03 0.3564240630 0.0124483862 1238.7478
131 -154.1979068213 0.145E-03 0.3565430599 0.0124569919 1245.1719
134 -154.1979458905 0.143E-03 0.3567993614 0.0124631233 1253.7089
136 -154.1979150761 0.142E-03 0.3565900405 0.0124580344 1262.4420
137 -154.1979275005 0.142E-03 0.3566340020 0.0124611988 1267.4361
143 -154.1978968851 0.141E-03 0.3563982083 0.0124574725 1278.2581
145 -154.1979199606 0.141E-03 0.3565048270 0.0124623874 1299.5589
150 -154.1979431716 0.135E-03 0.3565977548 0.0124683601 1306.9272
153 -154.1978973114 0.135E-03 0.3562553101 0.0124621989 1325.5830
156 -154.1979027784 0.135E-03 0.3562074776 0.0124661526 1332.5640
158 -154.1979223375 0.132E-03 0.3563367239 0.0124693472 1335.2649
160 -154.1979163247 0.131E-03 0.3563311184 0.0124676128 1367.2009
168 -154.1979353400 0.127E-03 0.3564000066 0.0124735141 1380.2351
169 -154.1979257342 0.126E-03 0.3563208950 0.0124724220 1389.4121
174 -154.1979015591 0.125E-03 0.3561364327 0.0124699348 1390.5213
175 -154.1978967764 0.125E-03 0.3561241661 0.0124687024 1394.4839
177 -154.1979161270 0.124E-03 0.3562543533 0.0124716421 1396.7000
181 -154.1979099677 0.124E-03 0.3561533274 0.0124725946 1403.9715
182 -154.1979111131 0.123E-03 0.3561506194 0.0124729672 1429.2201
192 -154.1979319407 0.123E-03 0.3563328370 0.0124749707 1432.5264
193 -154.1979344934 0.122E-03 0.3563319121 0.0124758911 1434.9750
========== ================= =========== =============== =============== =================
n_d = 2702651
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.486942 GB ] [ VIRT MEM : 11.324841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3683.438425 s ] [ CPU TIME: 251910.793523 s ] <<<<< ..
* Number of generators 2641201
.. >>>>> [ RES MEM : 4.486942 GB ] [ VIRT MEM : 11.324841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3683.444479 s ] [ CPU TIME: 251911.230083 s ] <<<<< ..
* Number of selectors 2641201
* Number of comb teeth 100
* pt2_n_tasks_max 265
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8852074130805908
Summary at N_det = 2702651
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13375419
# PT2 -0.06418030 0.00012207
# rPT2 -0.06338946 0.00012057
#
# E+PT2 -154.19793449 0.00012207
# E+rPT2 -154.19714365 0.00012057
# ============ =============================
N_det = 2702651
N_states = 1
N_sop = 139073
* State 1
< S^2 > = 1.606213041361419E-011
E = -154.133754193617
Variance = 0.356331912089144
PT norm = 0.111695528398864
PT2 = -6.418029980839213E-002
rPT2 = -6.338945981313850E-002
E+PT2 = -154.197934493426 +/- 1.220704490362479E-004
E+rPT2 = -154.197143653430 +/- 1.205662772946910E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.217332171632
Vee = 148.517302774852
Vecp = 0.000000000000000E+000
T = 154.042805396211
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0665 -154.20997572
-0.0696 -154.21672365
-0.0723 -154.22370235
-0.0755 -154.22545549
-0.0801 -154.22639499
-0.0966 -154.21935183
-0.1363 -154.21228281
=========== ===================
* Number of unique beta determinants 573909
* Number of unique alpha determinants 573909
.. >>>>> [ RES MEM : 4.514027 GB ] [ VIRT MEM : 11.793327 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3847.306391 s ] [ CPU TIME: 263298.774103 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5405345
* Number of threads for diagonalization 72
* Memory(Gb) 8.864127464592457
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1337541957 0.000000 0.663E-03
2 -154.1366095117 0.000000 0.472E-04
3 -154.1366457233 0.000000 0.517E-05
4 -154.1366551347 0.000000 0.112E-05
5 -154.1366590964 0.000000 0.487E-06
6 -154.1366606438 0.000000 0.215E-06
7 -154.1366611372 0.000000 0.422E-07
8 -154.1366612404 0.000000 0.838E-08
9 -154.1366612581 0.000000 0.105E-08
10 -154.1366612606 0.000000 0.151E-09
11 -154.1366612609 0.000000 0.196E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 10.381435 GB ] [ VIRT MEM : 18.391037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5606.264437 s ] [ CPU TIME: 384778.498766 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.904442 GB ] [ VIRT MEM : 12.188385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5606.815875 s ] [ CPU TIME: 384785.225338 s ] <<<<< ..
* Energy of state 1 -154.1366612608940
* S^2 of state 1 0.5987640019709607E-10
* Saved determinants 5405345
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.915733 GB ] [ VIRT MEM : 12.193256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5670.953735 s ] [ CPU TIME: 385592.800547 s ] <<<<< ..
* Number of generators 5271286
.. >>>>> [ RES MEM : 4.915733 GB ] [ VIRT MEM : 12.193256 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5670.965466 s ] [ CPU TIME: 385593.631773 s ] <<<<< ..
* Number of selectors 5271286
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1366612608940
.. >>>>> [ RES MEM : 5.770374 GB ] [ VIRT MEM : 13.049713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5674.502799 s ] [ CPU TIME: 385765.211768 s ] <<<<< ..
* Number of generators 5271286
.. >>>>> [ RES MEM : 5.770374 GB ] [ VIRT MEM : 13.049713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5674.514019 s ] [ CPU TIME: 385765.222906 s ] <<<<< ..
* Number of selectors 5271286
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5709295
* Number of fragmented tasks 11498
* Number of threads for PT2 72
* Memory (Gb) 9.723072071447968
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1977246608 0.483E-03 0.3437308120 0.0117202258 485.0933
4 -154.1979996109 0.392E-03 0.3463153632 0.0117335162 529.6663
5 -154.1980280587 0.298E-03 0.3453667555 0.0117776872 659.3514
6 -154.1981396103 0.267E-03 0.3454813365 0.0118059908 716.7743
7 -154.1978711284 0.408E-03 0.3438212221 0.0117579159 755.5823
8 -154.1979257787 0.352E-03 0.3444942516 0.0117517308 802.8325
9 -154.1980156683 0.317E-03 0.3454739769 0.0117594495 863.5293
10 -154.1982264978 0.356E-03 0.3469742244 0.0117945059 883.0011
11 -154.1984358009 0.444E-03 0.3478411749 0.0118364854 895.9983
12 -154.1986013671 0.439E-03 0.3487456165 0.0118682279 957.1696
13 -154.1989084910 0.511E-03 0.3501403592 0.0119337831 1001.8883
14 -154.1990534934 0.500E-03 0.3510967861 0.0119561915 1029.0296
15 -154.1988305650 0.517E-03 0.3496168893 0.0119228061 1108.2940
18 -154.1988628440 0.491E-03 0.3499252605 0.0119303317 1174.6774
19 -154.1988667561 0.464E-03 0.3497100609 0.0119380236 1195.0979
20 -154.1987921183 0.446E-03 0.3490177046 0.0119310706 1221.8174
21 -154.1988771217 0.418E-03 0.3494838422 0.0119497899 1241.1099
22 -154.1987966892 0.407E-03 0.3491205632 0.0119338998 1273.6738
23 -154.1987558515 0.391E-03 0.3489453665 0.0119263574 1275.2724
24 -154.1987436750 0.374E-03 0.3488274714 0.0119258998 1325.8865
25 -154.1989234591 0.402E-03 0.3496290989 0.0119685732 1343.2054
27 -154.1990024815 0.387E-03 0.3497165882 0.0119957133 1374.6424
28 -154.1990321912 0.374E-03 0.3499420115 0.0119984916 1438.9703
29 -154.1989764886 0.364E-03 0.3497723303 0.0119863538 1526.2864
31 -154.1991460261 0.402E-03 0.3507006844 0.0120181409 1541.9734
32 -154.1990997653 0.392E-03 0.3504366634 0.0120092918 1585.5188
33 -154.1991082995 0.375E-03 0.3503907312 0.0120142453 1637.3133
34 -154.1991286167 0.365E-03 0.3504858368 0.0120181428 1675.9023
36 -154.1991118654 0.349E-03 0.3506619512 0.0120053244 1690.6500
39 -154.1989729424 0.336E-03 0.3500849370 0.0119767453 1720.6024
40 -154.1989744320 0.327E-03 0.3501203426 0.0119762173 1742.1651
41 -154.1990153835 0.315E-03 0.3505014220 0.0119776425 1768.6476
42 -154.1990806576 0.314E-03 0.3509853117 0.0119864197 1819.9583
43 -154.1990878556 0.307E-03 0.3512646719 0.0119821418 1849.0907
45 -154.1990681114 0.293E-03 0.3512994577 0.0119738379 1869.4773
47 -154.1990758311 0.283E-03 0.3513858840 0.0119739917 1912.4185
48 -154.1990555507 0.284E-03 0.3511203251 0.0119748645 1955.7892
51 -154.1990667945 0.277E-03 0.3512275065 0.0119766206 1978.8441
54 -154.1989816253 0.281E-03 0.3505145021 0.0119654327 2021.3583
56 -154.1989572593 0.272E-03 0.3503153338 0.0119627898 2026.8118
58 -154.1989430404 0.263E-03 0.3500685652 0.0119661395 2032.7314
60 -154.1988964306 0.262E-03 0.3498332155 0.0119550350 2094.3162
62 -154.1989003386 0.254E-03 0.3497822066 0.0119575951 2104.4984
63 -154.1988650657 0.252E-03 0.3495297938 0.0119530712 2121.2699
67 -154.1987965921 0.238E-03 0.3491621146 0.0119409054 2153.6829
68 -154.1987705608 0.236E-03 0.3490181216 0.0119361800 2203.3824
74 -154.1986596416 0.223E-03 0.3481472852 0.0119232989 2281.3922
77 -154.1987096022 0.220E-03 0.3483060881 0.0119363137 2301.0472
82 -154.1987594657 0.209E-03 0.3486337661 0.0119422549 2350.5335
85 -154.1987425036 0.203E-03 0.3486305913 0.0119369008 2385.3253
89 -154.1987577972 0.196E-03 0.3485448061 0.0119443766 2399.7353
91 -154.1987080750 0.195E-03 0.3481969473 0.0119371395 2418.8820
92 -154.1986799820 0.191E-03 0.3479818851 0.0119339314 2468.1747
97 -154.1986282751 0.185E-03 0.3476924515 0.0119252556 2472.4327
98 -154.1986264406 0.184E-03 0.3477102862 0.0119242882 2482.2761
103 -154.1986482374 0.178E-03 0.3477493822 0.0119301557 2558.5030
104 -154.1986874275 0.181E-03 0.3479365839 0.0119380430 2582.8606
110 -154.1986674139 0.172E-03 0.3476699922 0.0119375177 2596.6126
114 -154.1986699524 0.167E-03 0.3477006299 0.0119374769 2605.2678
120 -154.1986691291 0.160E-03 0.3476169189 0.0119395854 2610.9279
122 -154.1986777024 0.159E-03 0.3476197687 0.0119422603 2626.2858
123 -154.1986738659 0.158E-03 0.3475762002 0.0119421320 2659.2578
125 -154.1986915182 0.156E-03 0.3476738734 0.0119455948 2685.2175
127 -154.1987248647 0.156E-03 0.3479149850 0.0119502957 2702.4895
131 -154.1987285298 0.151E-03 0.3479906718 0.0119493856 2712.3655
134 -154.1987911246 0.151E-03 0.3484352444 0.0119573797 2720.9203
136 -154.1988105871 0.150E-03 0.3485606066 0.0119605093 2737.7131
137 -154.1987866877 0.151E-03 0.3484005955 0.0119566767 2743.1445
138 -154.1987852835 0.150E-03 0.3484015180 0.0119562402 2777.6423
141 -154.1987770056 0.148E-03 0.3483565434 0.0119542024 2782.6379
143 -154.1987756497 0.146E-03 0.3483029502 0.0119557684 2805.8327
147 -154.1988291148 0.145E-03 0.3487197450 0.0119612233 2821.0847
149 -154.1988609911 0.148E-03 0.3489249017 0.0119662432 2833.3220
151 -154.1988304621 0.149E-03 0.3487170207 0.0119615710 2851.1721
154 -154.1987795221 0.145E-03 0.3483349785 0.0119540345 2860.8471
155 -154.1987705206 0.144E-03 0.3482709058 0.0119526937 2893.5782
157 -154.1987982336 0.145E-03 0.3484170387 0.0119579023 2895.6784
158 -154.1988531213 0.143E-03 0.3488520709 0.0119643315 2899.5559
159 -154.1988579180 0.143E-03 0.3489259274 0.0119643273 2915.4584
160 -154.1988484493 0.142E-03 0.3488670831 0.0119626315 2917.8049
161 -154.1988444607 0.141E-03 0.3488192733 0.0119623073 2925.2853
163 -154.1988261553 0.140E-03 0.3487061177 0.0119588315 2936.7294
165 -154.1988396209 0.139E-03 0.3487646513 0.0119619260 2956.1129
168 -154.1988325129 0.137E-03 0.3487108808 0.0119613043 2972.4555
170 -154.1988304150 0.135E-03 0.3486433387 0.0119625882 2992.8010
172 -154.1988349200 0.134E-03 0.3486455403 0.0119642111 3010.9841
175 -154.1988343079 0.132E-03 0.3486934391 0.0119631622 3028.9514
176 -154.1988558928 0.133E-03 0.3488174672 0.0119670792 3030.7042
177 -154.1988494475 0.132E-03 0.3487766039 0.0119660352 3057.7833
186 -154.1988486159 0.131E-03 0.3488220075 0.0119644229 3074.7639
187 -154.1988264343 0.130E-03 0.3486711342 0.0119609069 3077.2416
188 -154.1988208694 0.129E-03 0.3486476597 0.0119596872 3080.7805
189 -154.1988207377 0.128E-03 0.3486354728 0.0119599373 3088.2673
190 -154.1988124320 0.128E-03 0.3485859576 0.0119585545 3105.6722
191 -154.1988053513 0.128E-03 0.3485308544 0.0119576322 3117.7949
195 -154.1988063213 0.125E-03 0.3485150285 0.0119581395 3147.0084
198 -154.1988206528 0.123E-03 0.3485838298 0.0119610809 3162.7045
199 -154.1988165102 0.123E-03 0.3485397575 0.0119608661 3179.2869
208 -154.1987681755 0.119E-03 0.3481916614 0.0119539829 3184.0376
210 -154.1987656719 0.118E-03 0.3481866639 0.0119532507 3190.5691
214 -154.1987760459 0.117E-03 0.3482798566 0.0119547152 3200.4753
216 -154.1987716590 0.117E-03 0.3482750236 0.0119535947 3202.7597
217 -154.1987682539 0.117E-03 0.3482837003 0.0119521267 3212.0961
========== ================= =========== =============== =============== =================
n_d = 5405345
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.291065 GB ] [ VIRT MEM : 12.848030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8906.939127 s ] [ CPU TIME: 610445.144468 s ] <<<<< ..
* Number of generators 5271286
.. >>>>> [ RES MEM : 6.291065 GB ] [ VIRT MEM : 12.848030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8906.950669 s ] [ CPU TIME: 610445.155926 s ] <<<<< ..
* Number of selectors 5271286
* 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 0.8890372772722162
Summary at N_det = 5405345
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13666126
# PT2 -0.06210699 0.00011656
# rPT2 -0.06137345 0.00011519
#
# E+PT2 -154.19876825 0.00011656
# E+rPT2 -154.19803471 0.00011519
# ============ =============================
N_det = 5405345
N_states = 1
N_sop = 222563
* State 1
< S^2 > = 5.987640019709607E-011
E = -154.136661260894
Variance = 0.348283700292573
PT norm = 0.109325782338971
PT2 = -6.210699305417407E-002
rPT2 = -6.137344980704443E-002
E+PT2 = -154.198768253948 +/- 1.165624555216144E-004
E+rPT2 = -154.198034710701 +/- 1.151857409535440E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.226002953722
Vee = 148.514483550313
Vecp = 0.000000000000000E+000
T = 154.051388335563
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0634 -154.22516119
-0.0665 -154.21558671
-0.0696 -154.21781590
-0.0723 -154.22246574
-0.0755 -154.22411900
-0.0801 -154.22524730
-0.0966 -154.21976698
=========== ===================
* Number of unique beta determinants 983652
* Number of unique alpha determinants 983652
.. >>>>> [ RES MEM : 7.079418 GB ] [ VIRT MEM : 15.094944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9535.646561 s ] [ CPU TIME: 654021.063902 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10810754
* Number of threads for diagonalization 72
* Memory(Gb) 17.24324338510633
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1366612641 0.000000 0.822E-03
2 -154.1403481507 0.000000 0.692E-04
3 -154.1403976129 0.000000 0.515E-05
4 -154.1404057946 0.000000 0.260E-06
5 -154.1404065165 0.000000 0.448E-07
6 -154.1404066079 0.000000 0.764E-08
7 -154.1404066263 0.000000 0.156E-08
8 -154.1404066302 0.000000 0.328E-09
9 -154.1404066309 0.000000 0.601E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.953068 GB ] [ VIRT MEM : 28.386017 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15133.531746 s ] [ CPU TIME: 1039157.373809 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.965355 GB ] [ VIRT MEM : 15.981216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15134.553182 s ] [ CPU TIME: 1039163.114312 s ] <<<<< ..
* Energy of state 1 -154.1404066308814
* S^2 of state 1 0.2549075464569126E-09
* Saved determinants 10810754
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.995735 GB ] [ VIRT MEM : 14.138920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15263.104602 s ] [ CPU TIME: 1040785.661395 s ] <<<<< ..
* Number of generators 10566319
.. >>>>> [ RES MEM : 6.995735 GB ] [ VIRT MEM : 14.138920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15263.127572 s ] [ CPU TIME: 1040787.311915 s ] <<<<< ..
* Number of selectors 10566319
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1404066308814
.. >>>>> [ RES MEM : 7.924305 GB ] [ VIRT MEM : 15.072510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15270.620309 s ] [ CPU TIME: 1041169.534131 s ] <<<<< ..
* Number of generators 10566319
.. >>>>> [ RES MEM : 7.924305 GB ] [ VIRT MEM : 15.072510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15270.642426 s ] [ CPU TIME: 1041169.556138 s ] <<<<< ..
* Number of selectors 10566319
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 11002735
* Number of fragmented tasks 11592
* Number of threads for PT2 72
* Memory (Gb) 9.463747200109065
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2016065245 0.278E-02 0.3472984710 0.0116437717 713.3554
4 -154.2004141512 0.226E-02 0.3402750336 0.0114348161 839.2404
5 -154.2001182458 0.175E-02 0.3388527387 0.0113636717 966.9444
6 -154.1999095687 0.143E-02 0.3379794649 0.0113211218 1112.5094
7 -154.1994130435 0.130E-02 0.3346234286 0.0112405662 1198.9933
8 -154.1993075407 0.110E-02 0.3343620362 0.0112207873 1362.6268
9 -154.1990166227 0.102E-02 0.3322972655 0.0111738036 1430.6528
10 -154.1988134069 0.929E-03 0.3312216690 0.0111317504 1441.8893
11 -154.1988993963 0.812E-03 0.3313362944 0.0111531212 1525.0839
12 -154.1991007285 0.768E-03 0.3327447885 0.0111831196 1630.7040
14 -154.1991007017 0.664E-03 0.3327664128 0.0111812795 1765.8173
15 -154.1991457938 0.616E-03 0.3332236334 0.0111831581 1777.0642
17 -154.1992805478 0.548E-03 0.3337144976 0.0112138568 1802.9390
18 -154.1991621793 0.530E-03 0.3332536771 0.0111822239 1910.5532
19 -154.1993291880 0.486E-03 0.3342876590 0.0112089868 2019.1053
20 -154.1993503551 0.461E-03 0.3344064904 0.0112130339 2086.8748
22 -154.1992126874 0.467E-03 0.3332390954 0.0111970314 2130.8186
24 -154.1993537951 0.440E-03 0.3340851561 0.0112218233 2189.3363
25 -154.1992516536 0.437E-03 0.3335735149 0.0111995995 2211.5968
26 -154.1992340100 0.420E-03 0.3331765578 0.0112070522 2258.1805
27 -154.1992609453 0.405E-03 0.3332694398 0.0112139583 2386.7024
28 -154.1993620215 0.403E-03 0.3340638005 0.0112277595 2444.3509
29 -154.1993182989 0.391E-03 0.3335663250 0.0112287590 2572.4593
30 -154.1992525793 0.384E-03 0.3330403302 0.0112218967 2589.4117
32 -154.1991449268 0.404E-03 0.3319561502 0.0112171722 2716.0193
33 -154.1991937938 0.395E-03 0.3321943325 0.0112271962 2778.4963
34 -154.1991567436 0.371E-03 0.3318306478 0.0112246600 2854.6119
36 -154.1991562246 0.350E-03 0.3319307546 0.0112213473 2929.2636
37 -154.1991568137 0.344E-03 0.3319601689 0.0112206354 2944.6138
38 -154.1993681761 0.396E-03 0.3333377556 0.0112544960 2970.1337
40 -154.1994857828 0.386E-03 0.3339702897 0.0112779512 3025.9868
41 -154.1994340004 0.380E-03 0.3337643167 0.0112663698 3068.3683
42 -154.1994272014 0.373E-03 0.3337333121 0.0112637907 3171.4521
43 -154.1994530659 0.365E-03 0.3337813683 0.0112702952 3233.5451
45 -154.1994443208 0.356E-03 0.3336600392 0.0112698073 3267.7066
46 -154.1993896237 0.352E-03 0.3331779326 0.0112651306 3281.4292
47 -154.1993494409 0.347E-03 0.3328832012 0.0112604913 3333.2722
48 -154.1993548519 0.338E-03 0.3327868103 0.0112642720 3346.7308
49 -154.1993936487 0.333E-03 0.3330359602 0.0112710598 3391.1755
50 -154.1993880982 0.320E-03 0.3329030261 0.0112723175 3448.7298
51 -154.1994008293 0.313E-03 0.3330131448 0.0112733588 3469.2565
52 -154.1993880744 0.308E-03 0.3330557642 0.0112696240 3470.7549
53 -154.1993813936 0.302E-03 0.3330234143 0.0112691838 3496.5586
54 -154.1993865165 0.301E-03 0.3331579845 0.0112665479 3537.8766
58 -154.1994215996 0.283E-03 0.3335067850 0.0112684654 3627.7323
61 -154.1994359207 0.282E-03 0.3337461107 0.0112665809 3636.1390
62 -154.1994151740 0.278E-03 0.3336345755 0.0112622252 3686.5964
63 -154.1993577015 0.280E-03 0.3331925502 0.0112547408 3750.0435
68 -154.1993007078 0.264E-03 0.3327174845 0.0112490068 3787.6840
69 -154.1993221062 0.261E-03 0.3327811287 0.0112546374 3796.0854
71 -154.1993867787 0.257E-03 0.3331881695 0.0112649810 3840.7417
74 -154.1993598128 0.248E-03 0.3330302248 0.0112605147 3964.5154
80 -154.1994027429 0.239E-03 0.3332530473 0.0112684336 4046.3303
81 -154.1994032484 0.236E-03 0.3333219567 0.0112669246 4093.5300
84 -154.1994022551 0.244E-03 0.3334127225 0.0112638645 4105.7042
85 -154.1994263190 0.237E-03 0.3336414008 0.0112654630 4175.2084
87 -154.1995212237 0.243E-03 0.3343937076 0.0112770176 4182.7865
89 -154.1994883048 0.239E-03 0.3341958532 0.0112708331 4198.4409
91 -154.1994503446 0.229E-03 0.3338330816 0.0112678606 4252.8513
92 -154.1994738513 0.228E-03 0.3339713212 0.0112721415 4269.2554
96 -154.1994687253 0.219E-03 0.3338520961 0.0112740008 4298.2354
97 -154.1994841750 0.214E-03 0.3340132368 0.0112741945 4333.3564
100 -154.1994929694 0.213E-03 0.3339782197 0.0112776125 4384.8334
103 -154.1994699867 0.210E-03 0.3339636905 0.0112700796 4408.1339
104 -154.1994638714 0.208E-03 0.3338620204 0.0112708453 4433.7759
105 -154.1994327564 0.204E-03 0.3336618805 0.0112659367 4456.8345
107 -154.1993692467 0.205E-03 0.3331756845 0.0112575209 4530.0401
113 -154.1992995479 0.199E-03 0.3329519811 0.0112395925 4544.1468
115 -154.1992990164 0.195E-03 0.3329433738 0.0112399034 4547.8627
117 -154.1993029044 0.192E-03 0.3329705659 0.0112401291 4567.0762
118 -154.1993148350 0.191E-03 0.3330551434 0.0112418048 4568.6653
119 -154.1993685762 0.197E-03 0.3333346759 0.0112525425 4576.4216
120 -154.1993759112 0.195E-03 0.3333572068 0.0112541815 4598.0918
121 -154.1993646249 0.194E-03 0.3333186473 0.0112514287 4609.8122
122 -154.1993623673 0.192E-03 0.3332702490 0.0112522674 4658.9186
124 -154.1993303791 0.188E-03 0.3330841785 0.0112464426 4668.7911
125 -154.1993385992 0.187E-03 0.3331226273 0.0112481328 4699.5873
126 -154.1993353230 0.185E-03 0.3330670063 0.0112486364 4709.5710
127 -154.1993358519 0.184E-03 0.3330678524 0.0112488800 4735.8834
128 -154.1993377439 0.182E-03 0.3330773217 0.0112492694 4738.5885
129 -154.1993768498 0.185E-03 0.3332965565 0.0112565982 4773.4906
131 -154.1993511742 0.184E-03 0.3330825002 0.0112538556 4791.7533
134 -154.1992982988 0.182E-03 0.3327571443 0.0112455808 4808.6932
135 -154.1992895856 0.181E-03 0.3327191571 0.0112437094 4841.2844
137 -154.1992968510 0.178E-03 0.3327442532 0.0112456779 4844.3012
138 -154.1992953154 0.177E-03 0.3327769186 0.0112440509 4893.0253
141 -154.1993166049 0.173E-03 0.3329954737 0.0112456968 4895.1175
142 -154.1993098135 0.172E-03 0.3329289817 0.0112451479 4898.7826
143 -154.1993575005 0.177E-03 0.3332209917 0.0112530439 4900.6445
144 -154.1993541381 0.176E-03 0.3331849052 0.0112526886 4928.8327
146 -154.1993569727 0.174E-03 0.3331711225 0.0112539951 4932.7051
147 -154.1993533379 0.173E-03 0.3331555611 0.0112531579 4970.3514
148 -154.1993606111 0.172E-03 0.3332515671 0.0112529668 5003.4865
152 -154.1993364637 0.168E-03 0.3331244341 0.0112482399 5060.8013
154 -154.1993302349 0.165E-03 0.3331157218 0.0112464999 5082.0483
155 -154.1993320282 0.164E-03 0.3331434011 0.0112465663 5127.2895
157 -154.1993300254 0.164E-03 0.3331179152 0.0112465822 5137.2209
158 -154.1993143809 0.164E-03 0.3330277672 0.0112439169 5149.1569
159 -154.1993318257 0.164E-03 0.3331832684 0.0112456430 5164.5460
161 -154.1993350791 0.164E-03 0.3332323954 0.0112454203 5174.0284
162 -154.1993500137 0.160E-03 0.3334081185 0.0112454370 5183.1744
163 -154.1993466198 0.159E-03 0.3333762582 0.0112451628 5188.0496
165 -154.1993314672 0.157E-03 0.3332876318 0.0112424953 5239.5695
169 -154.1993399455 0.154E-03 0.3332969044 0.0112455743 5244.5650
170 -154.1993341311 0.151E-03 0.3332426991 0.0112450799 5277.6979
171 -154.1993383183 0.151E-03 0.3332587010 0.0112459488 5279.6660
172 -154.1993574640 0.151E-03 0.3333639868 0.0112496859 5295.7475
173 -154.1993411992 0.151E-03 0.3332638394 0.0112470370 5301.7218
174 -154.1993286550 0.151E-03 0.3331661621 0.0112453606 5343.6507
176 -154.1993128646 0.149E-03 0.3330143618 0.0112441876 5347.1193
177 -154.1993127685 0.148E-03 0.3330495480 0.0112431401 5369.4434
181 -154.1992793247 0.148E-03 0.3328300303 0.0112373374 5399.3531
182 -154.1992718230 0.147E-03 0.3327921163 0.0112359065 5406.9130
184 -154.1992705355 0.146E-03 0.3327728794 0.0112360187 5420.1626
185 -154.1992824083 0.146E-03 0.3328804954 0.0112370286 5424.8594
186 -154.1992899957 0.146E-03 0.3329393465 0.0112382811 5469.4047
189 -154.1992786896 0.144E-03 0.3328870885 0.0112356102 5475.2212
191 -154.1992980545 0.143E-03 0.3329776461 0.0112399063 5505.5351
192 -154.1992969865 0.142E-03 0.3329836759 0.0112393731 5511.7126
193 -154.1992961915 0.141E-03 0.3329841553 0.0112390283 5537.4079
195 -154.1992980928 0.140E-03 0.3330024543 0.0112390029 5547.6244
196 -154.1992972320 0.138E-03 0.3329910729 0.0112392192 5556.5621
198 -154.1993145397 0.137E-03 0.3330643934 0.0112429977 5567.0106
201 -154.1993154359 0.135E-03 0.3330604882 0.0112435271 5612.6477
207 -154.1993332794 0.133E-03 0.3331775897 0.0112463306 5641.4980
212 -154.1993328311 0.129E-03 0.3331771259 0.0112462345 5660.7555
213 -154.1993421785 0.129E-03 0.3332308602 0.0112478584 5679.7966
215 -154.1993417450 0.128E-03 0.3332225334 0.0112479007 5695.9968
216 -154.1993381953 0.127E-03 0.3331943519 0.0112474236 5710.3993
217 -154.1993403404 0.126E-03 0.3332213220 0.0112474675 5740.7888
220 -154.1993518700 0.125E-03 0.3333126735 0.0112488157 5747.4546
221 -154.1993540874 0.125E-03 0.3333070994 0.0112497027 5755.2633
224 -154.1993644135 0.124E-03 0.3334289910 0.0112496184 5800.6010
226 -154.1993481782 0.124E-03 0.3333357553 0.0112466475 5809.1648
227 -154.1993355412 0.124E-03 0.3332609722 0.0112443710 5813.2116
229 -154.1993413827 0.123E-03 0.3333196688 0.0112446443 5833.3101
230 -154.1993414397 0.122E-03 0.3333393991 0.0112440161 5841.9100
231 -154.1993497763 0.122E-03 0.3334024087 0.0112451608 5875.3609
234 -154.1993480856 0.121E-03 0.3333561115 0.0112460911 5897.4154
237 -154.1993584739 0.120E-03 0.3333606152 0.0112494467 5925.0550
241 -154.1993555204 0.121E-03 0.3332508522 0.0112510027 5938.0445
242 -154.1993461890 0.121E-03 0.3332013271 0.0112490890 5941.4891
245 -154.1993572771 0.120E-03 0.3333087795 0.0112499683 5964.6559
248 -154.1993479222 0.119E-03 0.3332442520 0.0112485132 5978.2405
250 -154.1993453094 0.119E-03 0.3332379538 0.0112477096 5990.3101
251 -154.1993480414 0.118E-03 0.3332486676 0.0112483530 6014.0133
253 -154.1993781076 0.119E-03 0.3334631169 0.0112527338 6021.2386
255 -154.1993808004 0.118E-03 0.3334758036 0.0112531836 6032.1684
257 -154.1993798854 0.117E-03 0.3334753129 0.0112527259 6056.0348
258 -154.1993815048 0.117E-03 0.3334966608 0.0112527251 6086.6915
263 -154.1993629623 0.115E-03 0.3332642254 0.0112530291 6089.1816
264 -154.1993620063 0.115E-03 0.3332758632 0.0112525127 6096.9251
265 -154.1993638350 0.114E-03 0.3332950872 0.0112525504 6114.8535
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.294754 GB ] [ VIRT MEM : 17.094105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21418.905593 s ] [ CPU TIME: 1466456.555254 s ] <<<<< ..
* Number of generators 10566319
.. >>>>> [ RES MEM : 10.294754 GB ] [ VIRT MEM : 17.094105 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21418.928352 s ] [ CPU TIME: 1466456.577903 s ] <<<<< ..
* Number of selectors 10566319
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10810754
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14040663
# PT2 -0.05895720 0.00011427
# rPT2 -0.05830117 0.00011300
#
# E+PT2 -154.19936384 0.00011427
# E+rPT2 -154.19870780 0.00011300
# ============ =============================
N_det = 10810754
N_states = 1
N_sop = 386998
* State 1
< S^2 > = 2.549075464569126E-010
E = -154.140406630881
Variance = 0.333295087240010
PT norm = 0.106078039002015
PT2 = -5.895720416642003E-002
rPT2 = -5.830116734491132E-002
E+PT2 = -154.199363835048 +/- 1.142722616441679E-004
E+rPT2 = -154.198707798226 +/- 1.130007154035416E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.234643936790
Vee = 148.509165712812
Vecp = 0.000000000000000E+000
T = 154.061601786145
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0614 -154.21148064
-0.0634 -154.21627612
-0.0665 -154.21489488
-0.0696 -154.21657516
-0.0723 -154.22015307
-0.0755 -154.22195080
-0.0801 -154.22339655
=========== ===================
Wall time: 5:57:23
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