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Ec/tetrazine/cc-pvdz/tetrazine.localized.nofci.out

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Update outpus
2020-12-10 11:28:58 +01:00
Date: 10/12/2020 08:54:16
===============
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 : tetrazine.localized
Task server running : tcp://172.28.1.113:41279
* mo_num 94
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038617 s ] [ CPU TIME: 2.623635 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010899 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.048245 s ] [ CPU TIME: 3.257127 s ] <<<<< ..
* N_int 2
MO map initialized: 9970345
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051784 s ] [ CPU TIME: 3.485933 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011097 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.053713 s ] [ CPU TIME: 3.614386 s ] <<<<< ..
AO map initialized : 12753775
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011364 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061324 s ] [ CPU TIME: 4.114474 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011398 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.064769 s ] [ CPU TIME: 4.338708 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011436 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070232 s ] [ CPU TIME: 4.670390 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011478 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074903 s ] [ CPU TIME: 4.946618 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011662 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079807 s ] [ CPU TIME: 5.284832 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011662 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.081207 s ] [ CPU TIME: 5.383187 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013138 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.188675 s ] [ CPU TIME: 10.205241 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013298 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.192430 s ] [ CPU TIME: 10.446528 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013317 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.195980 s ] [ CPU TIME: 10.674340 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013321 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.199095 s ] [ CPU TIME: 10.874276 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 1.260543
C 6.000000 0.000000 0.000000 -1.260543
N 7.000000 1.194211 0.000000 0.661330
N 7.000000 -1.194211 0.000000 0.661330
N 7.000000 1.194211 0.000000 -0.661330
N 7.000000 -1.194211 0.000000 -0.661330
H 1.000000 0.000000 0.000000 2.338174
H 1.000000 0.000000 0.000000 -2.338174
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 73.3387241363525 MB
Number of AO integrals : 6519315
cpu time : 315.891838000000 s
wall time : 4.97944307327271 s ( x 63.4391905583895 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.097294 GB ] [ VIRT MEM : 5.147415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.086282 s ] [ CPU TIME: 321.766281 s ] <<<<< ..
Buffers : 29.37022 MB / core
3.000000 % in 4.03958201408386 s 110.710407257080 MB
Molecular integrals provided:
Size of MO map 110.327182769775 MB
Number of MO integrals: 5750457
cpu time : 313.913137000000 s
wall time : 4.96084499359131 s ( x 63.2781587422163 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.728912 GB ] [ VIRT MEM : 5.854958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.024365 s ] [ CPU TIME: 635.374849 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.728912 GB ] [ VIRT MEM : 5.854958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.075967 s ] [ CPU TIME: 639.029167 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83864684
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.353767 GB ] [ VIRT MEM : 6.479961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.620021 s ] [ CPU TIME: 649.338582 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.353767 GB ] [ VIRT MEM : 6.479961 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.620623 s ] [ CPU TIME: 649.339037 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.853088 GB ] [ VIRT MEM : 8.979477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.984385 s ] [ CPU TIME: 652.694291 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.853405 GB ] [ VIRT MEM : 8.979477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.032852 s ] [ CPU TIME: 654.562696 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.853405 GB ] [ VIRT MEM : 8.979477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.033609 s ] [ CPU TIME: 654.617437 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.853405 GB ] [ VIRT MEM : 11.478992 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.034573 s ] [ CPU TIME: 654.685694 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 3.863159 GB ] [ VIRT MEM : 11.490734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.036904 s ] [ CPU TIME: 654.850018 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.863159 GB ] [ VIRT MEM : 11.490734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.037733 s ] [ CPU TIME: 654.909324 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.863159 GB ] [ VIRT MEM : 11.490734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.039462 s ] [ CPU TIME: 655.032254 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 3.863159 GB ] [ VIRT MEM : 11.490734 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.040231 s ] [ CPU TIME: 655.086950 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.592129 GB ] [ VIRT MEM : 13.378132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.487589 s ] [ CPU TIME: 683.577126 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 4.592129 GB ] [ VIRT MEM : 13.378132 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.536402 s ] [ CPU TIME: 684.600893 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.594860 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.563747 s ] [ CPU TIME: 686.384663 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 4.594860 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.564902 s ] [ CPU TIME: 686.463702 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 4.594860 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.590075 s ] [ CPU TIME: 687.446730 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 4.594860 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.592378 s ] [ CPU TIME: 687.610413 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 4.595032 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.617513 s ] [ CPU TIME: 689.393565 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.595032 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.618327 s ] [ CPU TIME: 689.451800 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.595032 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.630060 s ] [ CPU TIME: 690.283062 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 4.595032 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.630884 s ] [ CPU TIME: 690.341912 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.595032 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.631243 s ] [ CPU TIME: 690.368048 s ] <<<<< ..
* Nuclear repulsion energy 212.8576744830919
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 4.595032 GB ] [ VIRT MEM : 13.444351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.646422 s ] [ CPU TIME: 691.443331 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 9.281296 GB ] [ VIRT MEM : 18.131382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.659106 s ] [ CPU TIME: 709.335422 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 9.281296 GB ] [ VIRT MEM : 18.131382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.659778 s ] [ CPU TIME: 709.335901 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 9.281296 GB ] [ VIRT MEM : 18.131382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.668693 s ] [ CPU TIME: 709.336544 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.281532 GB ] [ VIRT MEM : 18.131382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.688794 s ] [ CPU TIME: 709.373355 s ] <<<<< ..
* Energy of state 1 -294.6134963961210
* 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 : 9.282085 GB ] [ VIRT MEM : 23.131653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.168322 s ] [ CPU TIME: 726.454608 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 9.282085 GB ] [ VIRT MEM : 23.131653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.169262 s ] [ CPU TIME: 726.522074 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 9.282261 GB ] [ VIRT MEM : 26.256172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.170223 s ] [ CPU TIME: 726.590810 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.282261 GB ] [ VIRT MEM : 26.256172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.170601 s ] [ CPU TIME: 726.618341 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 9.282261 GB ] [ VIRT MEM : 26.256172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.170998 s ] [ CPU TIME: 726.646454 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6134963961210
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 88
Active MOs:
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 81 82 83 84
85 86 87 88 89 90
91 92 93 94
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 9.285027 GB ] [ VIRT MEM : 33.130310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 28.527886 s ] [ CPU TIME: 745.294747 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 9.284374 GB ] [ VIRT MEM : 33.130310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29.066132 s ] [ CPU TIME: 757.678646 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.284374 GB ] [ VIRT MEM : 33.130310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.035329 s ] [ CPU TIME: 788.957582 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.284409 GB ] [ VIRT MEM : 33.130318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.075679 s ] [ CPU TIME: 790.312640 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.3414268607713471E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.61349640
# PT2 -0.80875136 0.00000000
# rPT2 -0.66027285 0.00000000
#
# E+PT2 -295.42224775 0.00000000
# E+rPT2 -295.27376925 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.613496396121
Variance = 3.06810473653515
PT norm = 0.474209299325216
PT2 = -0.808751355422020
rPT2 = -0.660272854173350
E+PT2 = -295.422247751543 +/- 0.000000000000000E+000
E+rPT2 = -295.273769250294 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 9.284409 GB ] [ VIRT MEM : 33.130318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.077500 s ] [ CPU TIME: 790.443591 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 = 212.857674483092
Ven = -1115.29365376836
Vee = 313.422155460121
Vecp = 0.000000000000000E+000
T = 294.400327429023
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.284622 GB ] [ VIRT MEM : 33.130318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.118031 s ] [ CPU TIME: 793.309435 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.284622 GB ] [ VIRT MEM : 33.130318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.121331 s ] [ CPU TIME: 793.535509 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 9.284622 GB ] [ VIRT MEM : 33.130318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.124626 s ] [ CPU TIME: 793.760500 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 9.284863 GB ] [ VIRT MEM : 33.130318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.130236 s ] [ CPU TIME: 840.278835 s ] <<<<< ..
* Energy of state 1 -294.6506449162773
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.285034 GB ] [ VIRT MEM : 33.130318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.621190 s ] [ CPU TIME: 857.597875 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 9.285034 GB ] [ VIRT MEM : 33.130318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.621589 s ] [ CPU TIME: 857.626574 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6506449162773
.. >>>>> [ RES MEM : 12.721691 GB ] [ VIRT MEM : 36.567341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.357879 s ] [ CPU TIME: 889.727498 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.721691 GB ] [ VIRT MEM : 36.567341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.358200 s ] [ CPU TIME: 889.727768 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4830987565219403E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -295.4116907014 0.00 2.9396631122 0.2085842127 0.3472
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.721752 GB ] [ VIRT MEM : 36.567341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.932993 s ] [ CPU TIME: 937.370366 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 12.721752 GB ] [ VIRT MEM : 36.567341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.933294 s ] [ CPU TIME: 937.370615 s ] <<<<< ..
* Number of selectors 5
* 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 0.5251539571753862E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.65064492
# PT2 -0.76104579 0.00000000
# rPT2 -0.62970025 0.00000000
#
# E+PT2 -295.41169070 0.00000000
# E+rPT2 -295.28034517 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.650644916277
Variance = 2.93966311222677
PT norm = 0.456710206493240
PT2 = -0.761045785082610
rPT2 = -0.629700253466750
E+PT2 = -295.411690701360 +/- 0.000000000000000E+000
E+rPT2 = -295.280345169744 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.33859289136
Vee = 313.364546520852
Vecp = 0.000000000000000E+000
T = 294.465726971139
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6603 -295.41578861
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.721760 GB ] [ VIRT MEM : 36.567341 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.171527 s ] [ CPU TIME: 986.279111 s ] <<<<< ..
* Energy of state 1 -294.6839963471436
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.721931 GB ] [ VIRT MEM : 36.567379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.665442 s ] [ CPU TIME: 1003.614766 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.721931 GB ] [ VIRT MEM : 36.567379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60.665845 s ] [ CPU TIME: 1003.643632 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.6839963471436
.. >>>>> [ RES MEM : 12.721931 GB ] [ VIRT MEM : 36.567379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.309091 s ] [ CPU TIME: 1033.659812 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.721931 GB ] [ VIRT MEM : 36.567379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.309380 s ] [ CPU TIME: 1033.660049 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4885139688849449E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -295.4063233296 0.00 2.8392963867 0.1948175080 0.3619
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.721958 GB ] [ VIRT MEM : 36.567379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.204770 s ] [ CPU TIME: 1082.422448 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 12.721958 GB ] [ VIRT MEM : 36.567379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.205063 s ] [ CPU TIME: 1082.422692 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1014460998163675
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.68399635
# PT2 -0.72232698 0.00000000
# rPT2 -0.60455005 0.00000000
#
# E+PT2 -295.40632333 0.00000000
# E+rPT2 -295.28854640 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -294.683996347144
Variance = 2.83929638668789
PT norm = 0.441381363426453
PT2 = -0.722326982473360
rPT2 = -0.604550048563009
E+PT2 = -295.406323329617 +/- 0.000000000000000E+000
E+rPT2 = -295.288546395707 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.37972176952
Vee = 313.319534402724
Vecp = 0.000000000000000E+000
T = 294.518516536561
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6297 -295.48568402
-0.6603 -295.44723410
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.721958 GB ] [ VIRT MEM : 36.567379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.408472 s ] [ CPU TIME: 1131.314588 s ] <<<<< ..
* Energy of state 1 -294.7082377056610
* S^2 of state 1 0.6245197989928065E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.722069 GB ] [ VIRT MEM : 36.567421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.881908 s ] [ CPU TIME: 1148.600396 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.722069 GB ] [ VIRT MEM : 36.567421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 78.882291 s ] [ CPU TIME: 1148.628646 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7082377056610
.. >>>>> [ RES MEM : 12.722069 GB ] [ VIRT MEM : 36.567421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.524682 s ] [ CPU TIME: 1178.655458 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.722069 GB ] [ VIRT MEM : 36.567421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81.524972 s ] [ CPU TIME: 1178.655695 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4993443936109542E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -295.4025058745 0.00 2.7852619445 0.1831611994 0.3851
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.722099 GB ] [ VIRT MEM : 36.567421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.497880 s ] [ CPU TIME: 1230.316707 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 12.722099 GB ] [ VIRT MEM : 36.567421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.498174 s ] [ CPU TIME: 1230.316950 s ] <<<<< ..
* Number of selectors 20
* 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 0.1361645929636144
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.70823771
# PT2 -0.69426817 0.00000000
# rPT2 -0.58679085 0.00000000
#
# E+PT2 -295.40250587 0.00000000
# E+rPT2 -295.29502856 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 6.245197989928065E-003
E = -294.708237705661
Variance = 2.78526194449158
PT norm = 0.427973362967855
PT2 = -0.694268168841187
rPT2 = -0.586790852495319
E+PT2 = -295.402505874502 +/- 0.000000000000000E+000
E+rPT2 = -295.295028558156 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.37542134417
Vee = 313.271019176750
Vecp = 0.000000000000000E+000
T = 294.538489978668
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6046 -295.50920907
-0.6297 -295.49503898
-0.6603 -295.46390298
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.722248 GB ] [ VIRT MEM : 36.567421 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.740783 s ] [ CPU TIME: 1292.997663 s ] <<<<< ..
* Energy of state 1 -294.7456788076231
* S^2 of state 1 0.8636198026918450E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* 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 : 12.722385 GB ] [ VIRT MEM : 36.567482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.235912 s ] [ CPU TIME: 1317.309489 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.722385 GB ] [ VIRT MEM : 36.567482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.236295 s ] [ CPU TIME: 1317.337673 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7456788076231
.. >>>>> [ RES MEM : 12.722385 GB ] [ VIRT MEM : 36.567482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.904684 s ] [ CPU TIME: 1354.334650 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.722385 GB ] [ VIRT MEM : 36.567482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.904974 s ] [ CPU TIME: 1354.334890 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) 0.5210052430629730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -295.3995126850 0.00 2.6644442782 0.1701756294 0.4763
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.722649 GB ] [ VIRT MEM : 36.567482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.958284 s ] [ CPU TIME: 1418.192334 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 12.722649 GB ] [ VIRT MEM : 36.567482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108.958575 s ] [ CPU TIME: 1418.192574 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 0.1886724381580495
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.74567881
# PT2 -0.65383388 0.00000000
# rPT2 -0.55874850 0.00000000
#
# E+PT2 -295.39951268 0.00000000
# E+rPT2 -295.30442731 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 8.636198026918450E-003
E = -294.745678807623
Variance = 2.66444427823304
PT norm = 0.412523489531405
PT2 = -0.653833877375455
rPT2 = -0.558748499746341
E+PT2 = -295.399512684999 +/- 0.000000000000000E+000
E+rPT2 = -295.304427307369 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.34380658949
Vee = 313.187233445899
Vecp = 0.000000000000000E+000
T = 294.553219852871
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5868 -295.49169893
-0.6046 -295.49766371
-0.6297 -295.49495283
-0.6603 -295.47510028
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.723175 GB ] [ VIRT MEM : 36.579365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.015360 s ] [ CPU TIME: 1501.047290 s ] <<<<< ..
* Energy of state 1 -294.7888224004582
* S^2 of state 1 0.9106806119867288E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 51
* Number of unique alpha determinants 51
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.723431 GB ] [ VIRT MEM : 36.579548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.864136 s ] [ CPU TIME: 1531.406262 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.723431 GB ] [ VIRT MEM : 36.579548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.864518 s ] [ CPU TIME: 1531.434233 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.7888224004582
.. >>>>> [ RES MEM : 12.723431 GB ] [ VIRT MEM : 36.579548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.875170 s ] [ CPU TIME: 1574.701964 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.723431 GB ] [ VIRT MEM : 36.579548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 119.875489 s ] [ CPU TIME: 1574.702231 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5643269419670105E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
76 -295.3925556672 0.00 2.5300739627 0.1529222718 0.8540
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.726238 GB ] [ VIRT MEM : 36.579548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.868479 s ] [ CPU TIME: 1670.248281 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 12.726238 GB ] [ VIRT MEM : 36.579548 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 129.868783 s ] [ CPU TIME: 1670.248532 s ] <<<<< ..
* Number of selectors 80
* 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 0.2484151743438401
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.78882240
# PT2 -0.60373327 0.00000000
# rPT2 -0.52365479 0.00000000
#
# E+PT2 -295.39255567 0.00000000
# E+rPT2 -295.31247719 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 9.106806119867288E-003
E = -294.788822400458
Variance = 2.53007396267729
PT norm = 0.391052773675386
PT2 = -0.603733266731898
rPT2 = -0.523654787056660
E+PT2 = -295.392555667190 +/- 0.000000000000000E+000
E+rPT2 = -295.312477187515 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.33947914528
Vee = 313.105821449740
Vecp = 0.000000000000000E+000
T = 294.587160811988
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5587 -295.43259438
-0.5868 -295.45666949
-0.6046 -295.46828296
-0.6297 -295.47491966
-0.6603 -295.46837946
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.726604 GB ] [ VIRT MEM : 36.579617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135.172801 s ] [ CPU TIME: 1732.855327 s ] <<<<< ..
* Energy of state 1 -294.8344310025832
* S^2 of state 1 0.9840908281426487E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 83
* Number of unique alpha determinants 83
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.726669 GB ] [ VIRT MEM : 36.579617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.670120 s ] [ CPU TIME: 1757.324224 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.726669 GB ] [ VIRT MEM : 36.579617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.670508 s ] [ CPU TIME: 1757.352321 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8344310025832
.. >>>>> [ RES MEM : 12.726669 GB ] [ VIRT MEM : 36.579617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.332184 s ] [ CPU TIME: 1794.085299 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.726669 GB ] [ VIRT MEM : 36.579617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.332474 s ] [ CPU TIME: 1794.085536 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6509703397750854E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
136 -295.3850295892 0.368E-02 2.3540212240 0.1368195020 1.0175
154 -295.3891965480 0.00 2.3880371254 0.1372521012 1.2497
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.727020 GB ] [ VIRT MEM : 36.579617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.368225 s ] [ CPU TIME: 1916.186814 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 12.727020 GB ] [ VIRT MEM : 36.579617 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.368519 s ] [ CPU TIME: 1916.187058 s ] <<<<< ..
* Number of selectors 160
* 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 0.3095369603527369
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.83443100
# PT2 -0.55476555 0.00000000
# rPT2 -0.48781228 0.00000000
#
# E+PT2 -295.38919655 0.00000000
# E+rPT2 -295.32224329 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 9.840908281426487E-003
E = -294.834431002583
Variance = 2.38803712543048
PT norm = 0.370475506927077
PT2 = -0.554765545456569
rPT2 = -0.487812284413595
E+PT2 = -295.389196548040 +/- 0.000000000000000E+000
E+rPT2 = -295.322243286997 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.37819498794
Vee = 313.048902704644
Vecp = 0.000000000000000E+000
T = 294.637186797622
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5237 -295.45515876
-0.5587 -295.44454472
-0.5868 -295.45373954
-0.6046 -295.46105261
-0.6297 -295.46661295
-0.6603 -295.46418421
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.735035 GB ] [ VIRT MEM : 36.583687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.652217 s ] [ CPU TIME: 1982.046680 s ] <<<<< ..
* Energy of state 1 -294.8871950105510
* S^2 of state 1 0.1722355650765184E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 131
* Number of unique alpha determinants 130
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.735260 GB ] [ VIRT MEM : 36.583687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.149365 s ] [ CPU TIME: 2006.592954 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.735260 GB ] [ VIRT MEM : 36.583687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.149774 s ] [ CPU TIME: 2006.622672 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.8871950105510
.. >>>>> [ RES MEM : 12.735260 GB ] [ VIRT MEM : 36.583687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.813095 s ] [ CPU TIME: 2043.583468 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.735260 GB ] [ VIRT MEM : 36.583687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.813384 s ] [ CPU TIME: 2043.583706 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8242571353912353E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
100 -295.3805383564 0.605E-02 2.1615679013 0.1197110766 1.0054
300 -295.3886403426 0.342E-02 2.2439433014 0.1200766392 2.0235
313 -295.3891593970 0.00 2.2267188259 0.1209079460 2.0796
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.735439 GB ] [ VIRT MEM : 36.583687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.579503 s ] [ CPU TIME: 2225.517087 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 12.735439 GB ] [ VIRT MEM : 36.583687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 169.579814 s ] [ CPU TIME: 2225.517375 s ] <<<<< ..
* Number of selectors 320
* 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 0.3773984886216841
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.88719501
# PT2 -0.50196439 0.00000000
# rPT2 -0.44781946 0.00000000
#
# E+PT2 -295.38915940 0.00000000
# E+rPT2 -295.33501447 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.722355650765184E-002
E = -294.887195010551
Variance = 2.22671882594854
PT norm = 0.347718199153813
PT2 = -0.501964386453275
rPT2 = -0.447819455856616
E+PT2 = -295.389159397004 +/- 0.000000000000000E+000
E+rPT2 = -295.335014466408 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.40031877698
Vee = 312.975804148368
Vecp = 0.000000000000000E+000
T = 294.679645134967
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4878 -295.47801967
-0.5237 -295.46801244
-0.5587 -295.45780263
-0.5868 -295.45988626
-0.6046 -295.46341682
-0.6297 -295.46662442
-0.6603 -295.46497936
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 12.746758 GB ] [ VIRT MEM : 36.720573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174.967057 s ] [ CPU TIME: 2295.810181 s ] <<<<< ..
* Energy of state 1 -294.9505226535042
* S^2 of state 1 0.2504761797996871E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 215
* Number of unique alpha determinants 215
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.746765 GB ] [ VIRT MEM : 36.720573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 176.474020 s ] [ CPU TIME: 2320.328547 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.746765 GB ] [ VIRT MEM : 36.720573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 176.474409 s ] [ CPU TIME: 2320.356904 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -294.9505226535042
.. >>>>> [ RES MEM : 12.746765 GB ] [ VIRT MEM : 36.720573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.135773 s ] [ CPU TIME: 2356.836861 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.746765 GB ] [ VIRT MEM : 36.720573 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179.136065 s ] [ CPU TIME: 2356.837100 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1170830726623535E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.2850928161 0.109 1.6859249466 0.0747157822 1.3418
319 -295.3895782120 0.453E-02 2.0356630621 0.1015598836 2.3487
509 -295.3922734906 0.366E-02 2.0481676058 0.1020794374 3.3669
627 -295.3917131260 0.00 2.0472452699 0.1020359043 3.9054
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.746052 GB ] [ VIRT MEM : 36.716724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.618760 s ] [ CPU TIME: 2672.289375 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 12.746052 GB ] [ VIRT MEM : 36.716724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.619054 s ] [ CPU TIME: 2672.289616 s ] <<<<< ..
* Number of selectors 640
* 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 0.4554075316226297
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -294.95052265
# PT2 -0.44119047 0.00000000
# rPT2 -0.40034129 0.00000000
#
# E+PT2 -295.39171313 0.00000000
# E+rPT2 -295.35086394 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.504761797996871E-002
E = -294.950522653504
Variance = 2.04724526992371
PT norm = 0.319430593856130
PT2 = -0.441190472525220
rPT2 = -0.400341287255019
E+PT2 = -295.391713126029 +/- 0.000000000000000E+000
E+rPT2 = -295.350863940759 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.41846747457
Vee = 312.891428747260
Vecp = 0.000000000000000E+000
T = 294.718841590711
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4478 -295.48450850
-0.4878 -295.48184256
-0.5237 -295.47562143
-0.5587 -295.46780978
-0.5868 -295.46706020
-0.6046 -295.46830760
-0.6297 -295.46976256
=========== ===================
* Number of unique alpha determinants 356
* Number of unique beta determinants 356
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 12.746284 GB ] [ VIRT MEM : 36.716724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.587637 s ] [ CPU TIME: 2747.315711 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 12.746284 GB ] [ VIRT MEM : 36.716724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.588872 s ] [ CPU TIME: 2747.387930 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 12.746284 GB ] [ VIRT MEM : 36.716724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.590086 s ] [ CPU TIME: 2747.474848 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 12.746284 GB ] [ VIRT MEM : 36.716724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.590866 s ] [ CPU TIME: 2747.530652 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.746284 GB ] [ VIRT MEM : 36.716724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.591217 s ] [ CPU TIME: 2747.556051 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2873796969652176E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -294.9505302199 0.025052 0.173E-01
2 -295.0206369335 0.022909 0.276E-03
3 -295.0216964654 0.022384 0.381E-04
4 -295.0217748584 0.022640 0.920E-05
5 -295.0217844812 0.022630 0.299E-06
6 -295.0217855666 0.022662 0.158E-07
7 -295.0217856307 0.022667 0.100E-08
8 -295.0217856347 0.022666 0.540E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.747143 GB ] [ VIRT MEM : 36.746445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.640282 s ] [ CPU TIME: 2751.056995 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.747143 GB ] [ VIRT MEM : 36.746445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.640687 s ] [ CPU TIME: 2751.085478 s ] <<<<< ..
* Energy of state 1 -295.0217856347134
* S^2 of state 1 0.2266643667716026E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.747276 GB ] [ VIRT MEM : 36.746445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.518412 s ] [ CPU TIME: 2782.529872 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.747276 GB ] [ VIRT MEM : 36.746445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 202.518813 s ] [ CPU TIME: 2782.558931 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 53
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0217856347134
.. >>>>> [ RES MEM : 12.747276 GB ] [ VIRT MEM : 36.746445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.589328 s ] [ CPU TIME: 2825.792308 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.747276 GB ] [ VIRT MEM : 36.746445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.589620 s ] [ CPU TIME: 2825.792550 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 53
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1864132881164551E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.3997656427 0.575E-03 1.8394332454 0.0839882066 1.9973
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.746132 GB ] [ VIRT MEM : 36.743382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.373736 s ] [ CPU TIME: 3040.520759 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 12.746132 GB ] [ VIRT MEM : 36.743382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 218.374033 s ] [ CPU TIME: 3040.521005 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 53
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5379711021630071
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.02178563
# PT2 -0.37801440 0.00045620
# rPT2 -0.34872393 0.00042085
#
# E+PT2 -295.39980003 0.00045620
# E+rPT2 -295.37050956 0.00042085
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.266643667716026E-002
E = -295.021785634713
Variance = 1.83962622083974
PT norm = 0.289815949469872
PT2 = -0.378014397721872
rPT2 = -0.348723929477871
E+PT2 = -295.399800032435 +/- 4.562014374237975E-004
E+rPT2 = -295.370509564191 +/- 4.208526417264427E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.43459230195
Vee = 312.797804586476
Vecp = 0.000000000000000E+000
T = 294.757327597665
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4003 -295.50323428
-0.4478 -295.49516326
-0.4878 -295.49055608
-0.5237 -295.48497115
-0.5587 -295.47832832
-0.5868 -295.47614303
-0.6046 -295.47589445
=========== ===================
* Number of unique alpha determinants 627
* Number of unique beta determinants 626
.. >>>>> [ RES MEM : 12.746216 GB ] [ VIRT MEM : 36.743382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.331371 s ] [ CPU TIME: 3115.808455 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5371913313865662E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.0219260989 0.022634 0.183E-01
2 -295.0958082196 0.020949 0.347E-03
3 -295.0971452036 0.021107 0.258E-04
4 -295.0972254915 0.021248 0.557E-05
5 -295.0972333761 0.021198 0.257E-06
6 -295.0972342413 0.021189 0.141E-07
7 -295.0972342965 0.021188 0.110E-08
8 -295.0972343011 0.021188 0.904E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.748974 GB ] [ VIRT MEM : 36.745693 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.373727 s ] [ CPU TIME: 3118.849053 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.748280 GB ] [ VIRT MEM : 36.744537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 224.374241 s ] [ CPU TIME: 3118.886305 s ] <<<<< ..
* Energy of state 1 -295.0972343011269
* S^2 of state 1 0.2118798342590442E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.748302 GB ] [ VIRT MEM : 36.744537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.288756 s ] [ CPU TIME: 3151.648235 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.748302 GB ] [ VIRT MEM : 36.744537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.289151 s ] [ CPU TIME: 3151.677005 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.0972343011269
.. >>>>> [ RES MEM : 12.747623 GB ] [ VIRT MEM : 36.747292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.366946 s ] [ CPU TIME: 3194.954143 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.747623 GB ] [ VIRT MEM : 36.747292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.367243 s ] [ CPU TIME: 3194.954387 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3250474929809570E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4099619057 0.753E-03 1.6242379187 0.0657277022 3.5314
9 -295.4095528408 0.264E-03 1.6221812122 0.0656511704 4.7207
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.758121 GB ] [ VIRT MEM : 36.762936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.367245 s ] [ CPU TIME: 3593.694465 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 12.758121 GB ] [ VIRT MEM : 36.762936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.367543 s ] [ CPU TIME: 3593.694711 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 69
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6216137903443935
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.09723430
# PT2 -0.31233289 0.00016358
# rPT2 -0.29309137 0.00015350
#
# E+PT2 -295.40956719 0.00016358
# E+rPT2 -295.39032568 0.00015350
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 2.118798342590442E-002
E = -295.097234301127
Variance = 1.62237604899505
PT norm = 0.256222970127970
PT2 = -0.312332885088737
rPT2 = -0.293091374669074
E+PT2 = -295.409567186216 +/- 1.635759422046711E-004
E+rPT2 = -295.390325675796 +/- 1.534987190027558E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.44811242959
Vee = 312.694058368411
Vecp = 0.000000000000000E+000
T = 294.799145276955
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3487 -295.49472375
-0.4003 -295.49833128
-0.4478 -295.49575681
-0.4878 -295.49301329
-0.5237 -295.48918184
-0.5587 -295.48428783
-0.5868 -295.48206435
=========== ===================
* Number of unique alpha determinants 1152
* Number of unique beta determinants 1152
.. >>>>> [ RES MEM : 12.758316 GB ] [ VIRT MEM : 36.762936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 248.750864 s ] [ CPU TIME: 3661.533074 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1031792536377907E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.0972789813 0.021218 0.163E-01
2 -295.1662496338 0.016783 0.365E-03
3 -295.1677192540 0.016436 0.290E-04
4 -295.1678208626 0.016217 0.620E-05
5 -295.1678324734 0.016227 0.944E-06
6 -295.1678343821 0.016211 0.388E-07
7 -295.1678345502 0.016205 0.423E-08
8 -295.1678345692 0.016205 0.409E-09
9 -295.1678345710 0.016206 0.349E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.765186 GB ] [ VIRT MEM : 36.948280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 248.868070 s ] [ CPU TIME: 3669.918319 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.765186 GB ] [ VIRT MEM : 36.948280 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 248.868434 s ] [ CPU TIME: 3669.945998 s ] <<<<< ..
* Energy of state 1 -295.1678345709877
* S^2 of state 1 0.1620590738369622E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.765743 GB ] [ VIRT MEM : 36.948765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.494444 s ] [ CPU TIME: 3699.359756 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.765743 GB ] [ VIRT MEM : 36.948765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 250.494861 s ] [ CPU TIME: 3699.389982 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* PT2 Energy denominator -295.1678345709877
.. >>>>> [ RES MEM : 12.767029 GB ] [ VIRT MEM : 36.948765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.176570 s ] [ CPU TIME: 3736.368239 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.767029 GB ] [ VIRT MEM : 36.948765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.176885 s ] [ CPU TIME: 3736.368503 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6023111343383789E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4248484140 0.901E-03 1.4413414280 0.0505558561 6.6387
14 -295.4239721840 0.301E-03 1.4346613372 0.0504385663 7.8029
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.808491 GB ] [ VIRT MEM : 36.995811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.981966 s ] [ CPU TIME: 4371.710195 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 12.808491 GB ] [ VIRT MEM : 36.995811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 269.982272 s ] [ CPU TIME: 4371.710449 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 85
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6936188767031577
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.16783457
# PT2 -0.25616793 0.00024290
# rPT2 -0.24386651 0.00023124
#
# E+PT2 -295.42400250 0.00024290
# E+rPT2 -295.41170108 0.00023124
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.620590738369622E-002
E = -295.167834570988
Variance = 1.43484281051524
PT norm = 0.224595754680842
PT2 = -0.256167927349365
rPT2 = -0.243866507412683
E+PT2 = -295.424002498337 +/- 2.429007343764380E-004
E+rPT2 = -295.411701078400 +/- 2.312364172723772E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.46358013383
Vee = 312.607609236709
Vecp = 0.000000000000000E+000
T = 294.830461843045
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2931 -295.51759765
-0.3487 -295.50658712
-0.4003 -295.50463774
-0.4478 -295.50150488
-0.4878 -295.49867146
-0.5237 -295.49527951
-0.5587 -295.49114735
=========== ===================
* Number of unique alpha determinants 2003
* Number of unique beta determinants 2004
.. >>>>> [ RES MEM : 12.809113 GB ] [ VIRT MEM : 36.995811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.243227 s ] [ CPU TIME: 4436.032461 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1962502673268318E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.1678492030 0.016200 0.148E-01
2 -295.2307597469 0.012739 0.347E-03
3 -295.2321748024 0.012993 0.247E-04
4 -295.2322679031 0.012966 0.353E-05
5 -295.2322777912 0.012981 0.698E-06
6 -295.2322794074 0.012974 0.396E-07
7 -295.2322795807 0.012973 0.490E-08
8 -295.2322796032 0.012973 0.649E-09
9 -295.2322796063 0.012974 0.900E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.823490 GB ] [ VIRT MEM : 37.225380 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.435378 s ] [ CPU TIME: 4449.822556 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.820568 GB ] [ VIRT MEM : 37.220791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.436257 s ] [ CPU TIME: 4449.886167 s ] <<<<< ..
* Energy of state 1 -295.2322796062518
* S^2 of state 1 0.1297376946676253E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.822021 GB ] [ VIRT MEM : 37.221268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.196027 s ] [ CPU TIME: 4484.378603 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.822021 GB ] [ VIRT MEM : 37.221268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 277.196445 s ] [ CPU TIME: 4484.409388 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -295.2322796062518
.. >>>>> [ RES MEM : 12.821865 GB ] [ VIRT MEM : 37.217361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.881627 s ] [ CPU TIME: 4521.532763 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.821865 GB ] [ VIRT MEM : 37.217361 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.881955 s ] [ CPU TIME: 4521.533043 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10617
* Number of fragmented tasks 377
* Number of threads for PT2 72
* Memory (Gb) 0.1157201111316681
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4418823422 0.119E-02 1.2885756827 0.0377345686 7.1147
7 -295.4414513158 0.492E-03 1.2815326972 0.0377386173 8.3615
9 -295.4414187877 0.410E-03 1.2811550315 0.0377354252 9.8434
13 -295.4413035188 0.260E-03 1.2797468046 0.0377276776 11.0459
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.957272 GB ] [ VIRT MEM : 37.342037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.341142 s ] [ CPU TIME: 5343.473321 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 12.957272 GB ] [ VIRT MEM : 37.342037 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.341462 s ] [ CPU TIME: 5343.473591 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7537479299868503
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.23227961
# PT2 -0.20902391 0.00025974
# rPT2 -0.20142463 0.00025029
#
# E+PT2 -295.44130352 0.00025974
# E+rPT2 -295.43370424 0.00025029
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.297376946676253E-002
E = -295.232279606252
Variance = 1.27974680459735
PT norm = 0.194236138837568
PT2 = -0.209023912594010
rPT2 = -0.201424629119732
E+PT2 = -295.441303518846 +/- 2.597375477623990E-004
E+rPT2 = -295.433704235372 +/- 2.502945169155218E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.53418754266
Vee = 312.570599613780
Vecp = 0.000000000000000E+000
T = 294.873633839540
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2439 -295.53812887
-0.2931 -295.52812916
-0.3487 -295.51771930
-0.4003 -295.51343161
-0.4478 -295.50950346
-0.4878 -295.50627195
-0.5237 -295.50289507
=========== ===================
* Number of unique alpha determinants 3961
* Number of unique beta determinants 3962
.. >>>>> [ RES MEM : 12.958290 GB ] [ VIRT MEM : 37.338131 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 304.648511 s ] [ CPU TIME: 5411.132682 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3898958489298820E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.2322823312 0.012974 0.113E-01
2 -295.2832279293 0.008883 0.294E-03
3 -295.2843871820 0.009112 0.405E-04
4 -295.2844700407 0.009084 0.818E-05
5 -295.2844842733 0.009105 0.677E-06
6 -295.2844867821 0.009105 0.666E-07
7 -295.2844870975 0.009105 0.779E-08
8 -295.2844871346 0.009105 0.989E-09
9 -295.2844871393 0.009105 0.134E-09
10 -295.2844871399 0.009105 0.183E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 12.983906 GB ] [ VIRT MEM : 37.667606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.211895 s ] [ CPU TIME: 5451.582102 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.974010 GB ] [ VIRT MEM : 37.653736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.213705 s ] [ CPU TIME: 5451.712325 s ] <<<<< ..
* Energy of state 1 -295.2844871399454
* S^2 of state 1 0.9104858061690216E-02
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.979153 GB ] [ VIRT MEM : 37.653736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.104560 s ] [ CPU TIME: 5491.503901 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 12.979153 GB ] [ VIRT MEM : 37.653736 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.105019 s ] [ CPU TIME: 5491.537184 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -295.2844871399454
.. >>>>> [ RES MEM : 12.969616 GB ] [ VIRT MEM : 37.640549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 309.801977 s ] [ CPU TIME: 5528.718263 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 12.969616 GB ] [ VIRT MEM : 37.640549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 309.802319 s ] [ CPU TIME: 5528.718552 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21120
* Number of fragmented tasks 320
* Number of threads for PT2 72
* Memory (Gb) 0.2266604363918304
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4566123767 0.277E-03 1.1529573492 0.0282502631 9.2694
6 -295.4552467970 0.650E-03 1.1397975154 0.0281026948 11.3553
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.167583 GB ] [ VIRT MEM : 37.809238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.934440 s ] [ CPU TIME: 6425.672792 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.167583 GB ] [ VIRT MEM : 37.809238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.934803 s ] [ CPU TIME: 6425.673102 s ] <<<<< ..
* Number of selectors 20480
* 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 0.8010764936777099
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.28448714
# PT2 -0.17073161 0.00050480
# rPT2 -0.16606269 0.00049099
#
# E+PT2 -295.45521875 0.00050480
# E+rPT2 -295.45054983 0.00049099
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 9.104858061690216E-003
E = -295.284487139945
Variance = 1.13840233017564
PT norm = 0.167676528054776
PT2 = -0.170731608035389
rPT2 = -0.166062686188936
E+PT2 = -295.455218747981 +/- 5.047979979893677E-004
E+rPT2 = -295.450549826134 +/- 4.909935101855077E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.60330105852
Vee = 312.546649758188
Vecp = 0.000000000000000E+000
T = 294.914489677296
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2014 -295.52965815
-0.2439 -295.53386665
-0.2931 -295.52959303
-0.3487 -295.52231509
-0.4003 -295.51827392
-0.4478 -295.51458742
-0.4878 -295.51151287
=========== ===================
* Number of unique alpha determinants 7512
* Number of unique beta determinants 7512
.. >>>>> [ RES MEM : 13.169945 GB ] [ VIRT MEM : 37.809238 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 337.107407 s ] [ CPU TIME: 6512.892851 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7663748040795326E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.2844888316 0.009105 0.791E-02
2 -295.3218445084 0.005982 0.265E-03
3 -295.3227415547 0.006230 0.534E-04
4 -295.3228249855 0.006247 0.629E-05
5 -295.3228395739 0.006264 0.392E-06
6 -295.3228414613 0.006271 0.570E-07
7 -295.3228417424 0.006273 0.961E-08
8 -295.3228417900 0.006273 0.152E-08
9 -295.3228417973 0.006273 0.223E-09
10 -295.3228417983 0.006273 0.334E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.213158 GB ] [ VIRT MEM : 37.854099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 338.737806 s ] [ CPU TIME: 6629.985495 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.193100 GB ] [ VIRT MEM : 37.826260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 338.740898 s ] [ CPU TIME: 6630.208111 s ] <<<<< ..
* Energy of state 1 -295.3228417983228
* S^2 of state 1 0.6272716312816975E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.180809 GB ] [ VIRT MEM : 37.811527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.289021 s ] [ CPU TIME: 6687.286198 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.180809 GB ] [ VIRT MEM : 37.811527 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 341.289511 s ] [ CPU TIME: 6687.321692 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -295.3228417983228
.. >>>>> [ RES MEM : 13.187160 GB ] [ VIRT MEM : 37.816433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.380140 s ] [ CPU TIME: 6731.201804 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.187160 GB ] [ VIRT MEM : 37.816433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.380540 s ] [ CPU TIME: 6731.202149 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 47229
* Number of fragmented tasks 5276
* Number of threads for PT2 72
* Memory (Gb) 0.4485410869121552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4677996484 0.239E-02 1.0481260431 0.0217050440 10.9029
5 -295.4680861363 0.127E-02 1.0454563611 0.0218172739 13.4448
6 -295.4680697017 0.103E-02 1.0451911783 0.0218129892 15.1759
8 -295.4680705123 0.805E-03 1.0459145400 0.0218028037 17.9248
10 -295.4682098149 0.604E-03 1.0473513469 0.0218135677 19.3085
12 -295.4683927704 0.531E-03 1.0472614365 0.0218587038 20.3338
14 -295.4679414122 0.499E-03 1.0441567495 0.0217927544 22.6287
15 -295.4680270363 0.472E-03 1.0445978384 0.0218066376 24.3833
19 -295.4680780023 0.364E-03 1.0455935113 0.0218067169 27.3016
22 -295.4682173508 0.333E-03 1.0477274192 0.0218102352 28.9182
24 -295.4682284933 0.328E-03 1.0476515414 0.0218143597 30.1469
27 -295.4681835902 0.379E-03 1.0476716966 0.0218038314 32.1628
29 -295.4680987530 0.337E-03 1.0465032260 0.0218001977 34.5588
32 -295.4679336820 0.338E-03 1.0449189601 0.0217825849 36.9998
34 -295.4678440152 0.321E-03 1.0438948928 0.0217758063 38.9418
37 -295.4677642719 0.302E-03 1.0430411727 0.0217691359 40.1528
39 -295.4678365711 0.275E-03 1.0433321646 0.0217822997 41.1914
41 -295.4678725928 0.246E-03 1.0433851579 0.0217900467 42.6577
42 -295.4678724968 0.240E-03 1.0437203535 0.0217851622 44.0447
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.510139 GB ] [ VIRT MEM : 38.086643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399.162732 s ] [ CPU TIME: 10043.568235 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 13.510139 GB ] [ VIRT MEM : 38.086643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 399.163119 s ] [ CPU TIME: 10043.568570 s ] <<<<< ..
* Number of selectors 40960
* 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 0.8328241296455994
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.32284180
# PT2 -0.14503070 0.00024002
# rPT2 -0.14193854 0.00023490
#
# E+PT2 -295.46787250 0.00024002
# E+rPT2 -295.46478034 0.00023490
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.272716312816975E-003
E = -295.322841798323
Variance = 1.04372035346961
PT norm = 0.147597974934491
PT2 = -0.145030698517693
rPT2 = -0.141938544306860
E+PT2 = -295.467872496840 +/- 2.400215974929609E-004
E+rPT2 = -295.464780342630 +/- 2.349041720032936E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.63399335899
Vee = 312.505517184515
Vecp = 0.000000000000000E+000
T = 294.947959893056
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1661 -295.54850804
-0.2014 -295.53780945
-0.2439 -295.53711055
-0.2931 -295.53306883
-0.3487 -295.52681403
-0.4003 -295.52285283
-0.4478 -295.51929564
=========== ===================
* Number of unique alpha determinants 14565
* Number of unique beta determinants 14570
.. >>>>> [ RES MEM : 13.515541 GB ] [ VIRT MEM : 38.086643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 405.147127 s ] [ CPU TIME: 10141.114389 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1518091969192028
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3228432438 0.006273 0.526E-02
2 -295.3497503857 0.004173 0.261E-03
3 -295.3504881596 0.004258 0.636E-04
4 -295.3505856538 0.004261 0.573E-05
5 -295.3506032440 0.004259 0.431E-06
6 -295.3506054308 0.004262 0.638E-07
7 -295.3506057590 0.004263 0.119E-07
8 -295.3506058196 0.004263 0.205E-08
9 -295.3506058295 0.004263 0.336E-09
10 -295.3506058310 0.004263 0.576E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.598373 GB ] [ VIRT MEM : 38.184135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.767948 s ] [ CPU TIME: 10472.972345 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.558273 GB ] [ VIRT MEM : 38.128464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.773800 s ] [ CPU TIME: 10473.393137 s ] <<<<< ..
* Energy of state 1 -295.3506058310027
* S^2 of state 1 0.4262966395568410E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.525753 GB ] [ VIRT MEM : 38.093269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.514535 s ] [ CPU TIME: 10542.789472 s ] <<<<< ..
* Number of generators 81916
.. >>>>> [ RES MEM : 13.525753 GB ] [ VIRT MEM : 38.093269 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.515136 s ] [ CPU TIME: 10542.833053 s ] <<<<< ..
* Number of selectors 81916
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -295.3506058310027
.. >>>>> [ RES MEM : 13.536613 GB ] [ VIRT MEM : 38.103050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 415.229878 s ] [ CPU TIME: 10581.386923 s ] <<<<< ..
* Number of generators 81916
.. >>>>> [ RES MEM : 13.536613 GB ] [ VIRT MEM : 38.103050 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 415.230357 s ] [ CPU TIME: 10581.387343 s ] <<<<< ..
* Number of selectors 81916
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 96944
* Number of fragmented tasks 6461
* Number of threads for PT2 72
* Memory (Gb) 0.8923022796213627
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4765450955 0.188E-02 0.9571915449 0.0176090438 17.0861
4 -295.4777300658 0.180E-02 0.9715426574 0.0176864945 19.1751
5 -295.4778073682 0.139E-02 0.9735701700 0.0176766055 22.3831
6 -295.4783820043 0.122E-02 0.9752295068 0.0177907075 23.5891
7 -295.4786617526 0.102E-02 0.9771261486 0.0178289362 25.4646
8 -295.4782727507 0.930E-03 0.9744580542 0.0177732762 28.6361
9 -295.4783015703 0.759E-03 0.9743502289 0.0177835570 31.3884
12 -295.4785630898 0.652E-03 0.9765804324 0.0178166267 33.7021
13 -295.4785954750 0.487E-03 0.9770974504 0.0178180544 34.7452
14 -295.4783151768 0.437E-03 0.9744423223 0.0177881418 35.9887
15 -295.4780616184 0.481E-03 0.9715497343 0.0177675564 37.6991
18 -295.4779533855 0.421E-03 0.9704160637 0.0177577610 41.2241
19 -295.4779378958 0.389E-03 0.9693875164 0.0177710400 42.6007
20 -295.4780580958 0.388E-03 0.9710762154 0.0177758248 44.7921
22 -295.4782241074 0.387E-03 0.9732262103 0.0177877529 46.0861
24 -295.4784434211 0.387E-03 0.9741811196 0.0178283498 47.7651
26 -295.4781212381 0.380E-03 0.9719322236 0.0177820306 49.7481
27 -295.4781054684 0.366E-03 0.9714615056 0.0177845207 51.3693
28 -295.4780570241 0.353E-03 0.9704651064 0.0177861868 53.3473
29 -295.4782402264 0.355E-03 0.9718203800 0.0178126183 54.9951
31 -295.4782360958 0.334E-03 0.9717624246 0.0178128572 56.8221
32 -295.4781869158 0.327E-03 0.9712106577 0.0178082528 58.6492
34 -295.4782731719 0.319E-03 0.9716573473 0.0178234716 61.3953
35 -295.4783100883 0.327E-03 0.9722336124 0.0178232998 62.7528
38 -295.4783188408 0.316E-03 0.9729627900 0.0178145230 64.7441
40 -295.4783769772 0.289E-03 0.9734788956 0.0178211209 66.4138
42 -295.4783851451 0.266E-03 0.9734555196 0.0178225979 68.7452
43 -295.4783650012 0.261E-03 0.9733244608 0.0178191338 70.5600
46 -295.4784100115 0.232E-03 0.9738569380 0.0178230766 71.8743
47 -295.4784659882 0.228E-03 0.9743015780 0.0178311600 74.5521
50 -295.4785248765 0.218E-03 0.9747906290 0.0178385525 75.7412
51 -295.4784388360 0.224E-03 0.9737809374 0.0178309273 77.4440
53 -295.4783799563 0.222E-03 0.9733020301 0.0178233358 78.4586
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.338657 GB ] [ VIRT MEM : 38.805809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.162049 s ] [ CPU TIME: 16266.298213 s ] <<<<< ..
* Number of generators 81916
.. >>>>> [ RES MEM : 14.338657 GB ] [ VIRT MEM : 38.805809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 503.162536 s ] [ CPU TIME: 16266.298646 s ] <<<<< ..
* Number of selectors 81916
* 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 0.8540357326078893
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.35060583
# PT2 -0.12783575 0.00021614
# rPT2 -0.12559627 0.00021235
#
# E+PT2 -295.47844158 0.00021614
# E+rPT2 -295.47620210 0.00021235
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.262966395568410E-003
E = -295.350605831003
Variance = 0.973830578773292
PT norm = 0.133531970529944
PT2 = -0.127835752100992
rPT2 = -0.125596271712794
E+PT2 = -295.478441583104 +/- 2.161350093803274E-004
E+rPT2 = -295.476202102715 +/- 2.123486655230331E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.61459462924
Vee = 312.445341171916
Vecp = 0.000000000000000E+000
T = 294.960973143226
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1419 -295.56398246
-0.1661 -295.55498501
-0.2014 -295.54448731
-0.2439 -295.54149595
-0.2931 -295.53710657
-0.3487 -295.53120327
-0.4003 -295.52722253
=========== ===================
* Number of unique beta determinants 27495
* Number of unique alpha determinants 27559
.. >>>>> [ RES MEM : 14.355320 GB ] [ VIRT MEM : 38.808777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 516.683017 s ] [ CPU TIME: 16474.965326 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2988232970237732
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3506059584 0.004263 0.335E-02
2 -295.3692327408 0.003040 0.203E-03
3 -295.3697645576 0.003089 0.478E-04
4 -295.3698432735 0.003090 0.443E-05
5 -295.3698583334 0.003074 0.419E-06
6 -295.3698605682 0.003074 0.762E-07
7 -295.3698609840 0.003076 0.168E-07
8 -295.3698610734 0.003077 0.304E-08
9 -295.3698610885 0.003077 0.487E-09
10 -295.3698610909 0.003077 0.820E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.527920 GB ] [ VIRT MEM : 39.013557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 598.739148 s ] [ CPU TIME: 17674.518776 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.447529 GB ] [ VIRT MEM : 38.902710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 598.749930 s ] [ CPU TIME: 17675.293730 s ] <<<<< ..
* Energy of state 1 -295.3698610908822
* S^2 of state 1 0.3076947497179601E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.375439 GB ] [ VIRT MEM : 38.826973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 602.988441 s ] [ CPU TIME: 17766.825935 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.375439 GB ] [ VIRT MEM : 38.826973 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 602.989262 s ] [ CPU TIME: 17766.885282 s ] <<<<< ..
* Number of selectors 163832
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -295.3698610908822
.. >>>>> [ RES MEM : 14.393551 GB ] [ VIRT MEM : 38.842113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 606.101863 s ] [ CPU TIME: 17812.771958 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.393551 GB ] [ VIRT MEM : 38.842113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 606.102554 s ] [ CPU TIME: 17812.772586 s ] <<<<< ..
* Number of selectors 163832
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 190948
* Number of fragmented tasks 7444
* Number of threads for PT2 72
* Memory (Gb) 1.779824773371220
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4842692076 0.141E-02 0.9079293071 0.0150962640 32.7882
4 -295.4842366010 0.766E-03 0.9065480886 0.0151113769 37.0112
6 -295.4836668468 0.499E-03 0.9017996063 0.0150385690 40.4172
7 -295.4845312126 0.972E-03 0.9097581893 0.0151394057 42.8153
8 -295.4842957962 0.792E-03 0.9062000711 0.0151344646 46.9492
9 -295.4843486544 0.617E-03 0.9062444624 0.0151489264 51.9652
10 -295.4846396650 0.705E-03 0.9100788414 0.0151665144 53.5494
12 -295.4848302021 0.585E-03 0.9118700331 0.0151877177 57.5222
14 -295.4850953299 0.571E-03 0.9136793994 0.0152262480 62.3872
17 -295.4850359994 0.503E-03 0.9135781217 0.0152121239 63.7867
18 -295.4849682067 0.455E-03 0.9128816535 0.0152063473 70.0622
19 -295.4849276463 0.432E-03 0.9120842837 0.0152080180 73.0063
20 -295.4846865069 0.477E-03 0.9092912156 0.0151890125 78.3022
25 -295.4851506161 0.418E-03 0.9138207382 0.0152371261 81.4832
26 -295.4853449742 0.447E-03 0.9157787032 0.0152583386 83.8179
27 -295.4853763005 0.441E-03 0.9156667629 0.0152677086 88.5672
28 -295.4852936109 0.433E-03 0.9147492395 0.0152604693 91.0152
30 -295.4853270421 0.415E-03 0.9138161441 0.0152808186 94.3967
32 -295.4854332150 0.409E-03 0.9148691566 0.0152912238 97.1135
33 -295.4853463144 0.406E-03 0.9140239679 0.0152818092 100.4612
34 -295.4855283578 0.407E-03 0.9151831544 0.0153095502 102.4182
36 -295.4854682142 0.372E-03 0.9149445707 0.0152981257 105.1637
37 -295.4853950200 0.369E-03 0.9144303028 0.0152873359 106.7581
38 -295.4853479982 0.360E-03 0.9141135509 0.0152811215 110.5552
42 -295.4853372103 0.331E-03 0.9135227169 0.0152858240 113.5491
43 -295.4853566846 0.324E-03 0.9135527125 0.0152902618 115.2242
45 -295.4854466594 0.302E-03 0.9143100542 0.0153013702 118.9292
47 -295.4853424718 0.291E-03 0.9128700547 0.0152963961 124.3612
51 -295.4852429935 0.278E-03 0.9114425071 0.0152920823 130.0985
56 -295.4851973580 0.261E-03 0.9116634476 0.0152786984 131.1112
58 -295.4851640723 0.238E-03 0.9115559213 0.0152721808 133.4482
61 -295.4852048212 0.254E-03 0.9119528566 0.0152774300 136.8912
65 -295.4853062689 0.241E-03 0.9127580602 0.0152904712 140.2295
69 -295.4852938793 0.236E-03 0.9127509000 0.0152871223 142.4042
70 -295.4852718190 0.234E-03 0.9124505127 0.0152859958 144.3102
71 -295.4852648444 0.231E-03 0.9122934576 0.0152865363 146.8100
74 -295.4853537759 0.234E-03 0.9130820698 0.0152971055 148.3022
77 -295.4854097183 0.227E-03 0.9136470512 0.0153030232 150.2828
78 -295.4854322549 0.226E-03 0.9138338506 0.0153057099 151.5783
80 -295.4855069918 0.231E-03 0.9143686272 0.0153164498 154.5871
82 -295.4854695655 0.230E-03 0.9140190409 0.0153126561 158.4470
86 -295.4855957197 0.217E-03 0.9150456269 0.0153286518 163.6260
89 -295.4856015856 0.224E-03 0.9150083988 0.0153309062 165.5759
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.917850 GB ] [ VIRT MEM : 39.141857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 781.352865 s ] [ CPU TIME: 29726.194344 s ] <<<<< ..
* Number of generators 163832
.. >>>>> [ RES MEM : 14.917850 GB ] [ VIRT MEM : 39.141857 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 781.353557 s ] [ CPU TIME: 29726.194975 s ] <<<<< ..
* Number of selectors 163832
* 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 0.8686885731629549
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.36986109
# PT2 -0.11574049 0.00022365
# rPT2 -0.11399288 0.00022027
#
# E+PT2 -295.48560159 0.00022365
# E+rPT2 -295.48385397 0.00022027
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.076947497179601E-003
E = -295.369861090882
Variance = 0.915008398845637
PT norm = 0.123818036579851
PT2 = -0.115740494722947
rPT2 = -0.113992880565525
E+PT2 = -295.485601585605 +/- 2.236517702311795E-004
E+rPT2 = -295.483853971448 +/- 2.202747585731244E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.60792409501
Vee = 312.403917127772
Vecp = 0.000000000000000E+000
T = 294.976471393264
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1256 -295.55902670
-0.1419 -295.56188271
-0.1661 -295.55671552
-0.2014 -295.54798470
-0.2439 -295.54442029
-0.2931 -295.54004909
-0.3487 -295.53449938
=========== ===================
* Number of unique beta determinants 52414
* Number of unique alpha determinants 52673
.. >>>>> [ RES MEM : 14.980709 GB ] [ VIRT MEM : 39.182888 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 798.280380 s ] [ CPU TIME: 30140.745629 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5902991071343422
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3698612383 0.003077 0.201E-02
2 -295.3818461316 0.002537 0.133E-03
3 -295.3822158310 0.002587 0.329E-04
4 -295.3822747607 0.002592 0.399E-05
5 -295.3822886210 0.002574 0.454E-06
6 -295.3822910568 0.002574 0.894E-07
7 -295.3822915448 0.002576 0.206E-07
8 -295.3822916568 0.002577 0.399E-08
9 -295.3822916771 0.002577 0.666E-09
10 -295.3822916805 0.002577 0.117E-09
11 -295.3822916811 0.002577 0.219E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.026558 GB ] [ VIRT MEM : 39.271034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 918.476885 s ] [ CPU TIME: 33605.692727 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.704510 GB ] [ VIRT MEM : 38.903347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 918.522906 s ] [ CPU TIME: 33608.998692 s ] <<<<< ..
* Energy of state 1 -295.3822916810636
* S^2 of state 1 0.2576799717250273E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.708981 GB ] [ VIRT MEM : 38.903347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 924.921383 s ] [ CPU TIME: 33727.941229 s ] <<<<< ..
* Number of generators 327669
.. >>>>> [ RES MEM : 14.708981 GB ] [ VIRT MEM : 38.903347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 924.922577 s ] [ CPU TIME: 33728.027219 s ] <<<<< ..
* Number of selectors 327669
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -295.3822916810636
.. >>>>> [ RES MEM : 14.705395 GB ] [ VIRT MEM : 38.891140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 928.131637 s ] [ CPU TIME: 33776.030327 s ] <<<<< ..
* Number of generators 327669
.. >>>>> [ RES MEM : 14.705395 GB ] [ VIRT MEM : 38.891140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 928.132691 s ] [ CPU TIME: 33776.031318 s ] <<<<< ..
* Number of selectors 327669
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 371117
* Number of fragmented tasks 8223
* Number of threads for PT2 72
* Memory (Gb) 3.554869896285236
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4923724986 0.308E-02 0.8935526804 0.0140856364 68.4269
4 -295.4926687799 0.204E-02 0.8939970375 0.0141476255 72.2859
5 -295.4921665910 0.161E-02 0.8917025830 0.0140518098 79.3929
6 -295.4921251328 0.120E-02 0.8903114598 0.0140581949 83.7079
7 -295.4918978136 0.105E-02 0.8866663290 0.0140532199 89.4759
9 -295.4913832626 0.824E-03 0.8827950716 0.0139767444 101.9620
14 -295.4911191647 0.608E-03 0.8811524178 0.0139347400 112.6192
15 -295.4911634595 0.567E-03 0.8814463722 0.0139398977 124.7149
19 -295.4910360006 0.449E-03 0.8812073713 0.0139102540 126.5019
20 -295.4909068351 0.445E-03 0.8802013810 0.0138946709 137.4209
23 -295.4910506682 0.436E-03 0.8820714171 0.0139024774 139.4362
24 -295.4910427552 0.418E-03 0.8819796472 0.0139028461 141.8499
25 -295.4911247104 0.395E-03 0.8821985408 0.0139194365 143.5849
27 -295.4909482775 0.386E-03 0.8806425683 0.0139002150 157.7899
28 -295.4907842216 0.409E-03 0.8792601307 0.0138810058 159.1129
30 -295.4906573433 0.394E-03 0.8783758591 0.0138622757 163.0779
32 -295.4905921395 0.372E-03 0.8775336404 0.0138605451 167.7899
34 -295.4906919344 0.350E-03 0.8785622353 0.0138705502 177.1839
35 -295.4907597341 0.346E-03 0.8792664905 0.0138766957 182.6349
37 -295.4908714339 0.361E-03 0.8808554163 0.0138822843 187.4632
39 -295.4907625326 0.352E-03 0.8794064304 0.0138762483 190.1111
40 -295.4907432741 0.339E-03 0.8792077102 0.0138746561 191.6576
42 -295.4907433448 0.321E-03 0.8791644694 0.0138751542 197.6611
43 -295.4907886842 0.316E-03 0.8794852634 0.0138815220 205.1669
44 -295.4907266735 0.308E-03 0.8791212761 0.0138720632 207.3729
47 -295.4906645895 0.292E-03 0.8783771930 0.0138679803 211.2963
50 -295.4907109397 0.264E-03 0.8789689030 0.0138709247 218.7359
51 -295.4907375830 0.260E-03 0.8792105768 0.0138745143 220.6419
52 -295.4907811011 0.258E-03 0.8796565599 0.0138792109 222.4741
53 -295.4907577316 0.254E-03 0.8794742812 0.0138760628 224.7240
54 -295.4908660837 0.272E-03 0.8803793580 0.0138897647 234.3270
60 -295.4908054198 0.263E-03 0.8800439199 0.0138783479 237.9719
61 -295.4908109256 0.258E-03 0.8800939477 0.0138790855 243.6039
65 -295.4908408499 0.246E-03 0.8801071847 0.0138849275 245.3869
69 -295.4908986525 0.237E-03 0.8807634745 0.0138899027 254.3763
70 -295.4908623204 0.237E-03 0.8804357156 0.0138856067 256.6159
73 -295.4909062714 0.236E-03 0.8807736066 0.0138917579 257.6876
78 -295.4910757228 0.237E-03 0.8823952505 0.0139100321 268.2447
80 -295.4910304072 0.233E-03 0.8818699450 0.0139062223 270.2904
81 -295.4910383116 0.231E-03 0.8819780455 0.0139068449 272.4489
84 -295.4910224681 0.241E-03 0.8818086550 0.0139055990 278.3344
87 -295.4909842497 0.234E-03 0.8814537048 0.0139012306 281.9439
90 -295.4909140772 0.226E-03 0.8809831861 0.0138905030 283.8659
91 -295.4908845472 0.226E-03 0.8806822783 0.0138876044 293.0792
93 -295.4909059607 0.224E-03 0.8808191403 0.0138911397 299.3579
103 -295.4909664011 0.192E-03 0.8813115344 0.0138994658 304.1050
104 -295.4910069970 0.194E-03 0.8818055118 0.0139024557 308.7111
105 -295.4909882522 0.193E-03 0.8815769126 0.0139010672 310.6748
110 -295.4910023404 0.179E-03 0.8817266109 0.0139029429 314.6239
111 -295.4910153745 0.178E-03 0.8818507243 0.0139043496 316.3190
115 -295.4909919035 0.173E-03 0.8814344222 0.0139040207 318.1837
118 -295.4909694690 0.164E-03 0.8812810026 0.0139006959 322.7882
119 -295.4909631596 0.163E-03 0.8811787564 0.0139004927 324.5138
122 -295.4909419698 0.160E-03 0.8809583053 0.0138986317 330.4640
126 -295.4909231479 0.153E-03 0.8809160535 0.0138944248 342.4045
131 -295.4909221934 0.152E-03 0.8808043268 0.0138955929 349.2580
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.328217 GB ] [ VIRT MEM : 39.267193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1287.635616 s ] [ CPU TIME: 58883.718355 s ] <<<<< ..
* Number of generators 327669
.. >>>>> [ RES MEM : 15.328217 GB ] [ VIRT MEM : 39.267193 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1287.636673 s ] [ CPU TIME: 58883.719350 s ] <<<<< ..
* Number of selectors 327669
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8773745850492249
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.38229168
# PT2 -0.10862458 0.00014814
# rPT2 -0.10713593 0.00014611
#
# E+PT2 -295.49091626 0.00014814
# E+rPT2 -295.48942761 0.00014611
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.576799717250273E-003
E = -295.382291681064
Variance = 0.880745282883177
PT norm = 0.117876875024814
PT2 = -0.108624577899564
rPT2 = -0.107135928705731
E+PT2 = -295.490916258963 +/- 1.481409444072206E-004
E+rPT2 = -295.489427609769 +/- 1.461107418349325E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.59938650068
Vee = 312.375983999913
Vecp = 0.000000000000000E+000
T = 294.983436336609
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1140 -295.57651250
-0.1256 -295.56526823
-0.1419 -295.56414540
-0.1661 -295.55907145
-0.2014 -295.55093661
-0.2439 -295.54699633
-0.2931 -295.54260262
=========== ===================
* Number of unique beta determinants 101138
* Number of unique alpha determinants 101936
.. >>>>> [ RES MEM : 15.510349 GB ] [ VIRT MEM : 39.384384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1314.239496 s ] [ CPU TIME: 59992.462379 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.170399967581034
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3822918079 0.002577 0.107E-02
2 -295.3892286924 0.002628 0.730E-04
3 -295.3894590168 0.002701 0.183E-04
4 -295.3894928218 0.002710 0.260E-05
5 -295.3895014941 0.002695 0.292E-06
6 -295.3895031838 0.002694 0.615E-07
7 -295.3895035453 0.002695 0.153E-07
8 -295.3895036329 0.002696 0.351E-08
9 -295.3895036516 0.002696 0.698E-09
10 -295.3895036552 0.002696 0.132E-09
11 -295.3895036558 0.002696 0.266E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.899651 GB ] [ VIRT MEM : 39.860596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1535.222447 s ] [ CPU TIME: 70839.973634 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.255142 GB ] [ VIRT MEM : 39.126698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1535.317999 s ] [ CPU TIME: 70845.867595 s ] <<<<< ..
* Energy of state 1 -295.3895036558268
* S^2 of state 1 0.2695894893771479E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.127663 GB ] [ VIRT MEM : 38.993740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1546.263950 s ] [ CPU TIME: 71025.615087 s ] <<<<< ..
* Number of generators 655343
.. >>>>> [ RES MEM : 15.127663 GB ] [ VIRT MEM : 38.993740 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1546.265875 s ] [ CPU TIME: 71025.753676 s ] <<<<< ..
* Number of selectors 655343
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -295.3895036558268
.. >>>>> [ RES MEM : 15.229141 GB ] [ VIRT MEM : 39.081779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1549.858732 s ] [ CPU TIME: 71081.162598 s ] <<<<< ..
* Number of generators 655343
.. >>>>> [ RES MEM : 15.229141 GB ] [ VIRT MEM : 39.081779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1549.860584 s ] [ CPU TIME: 71081.164384 s ] <<<<< ..
* Number of selectors 655343
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 738977
* Number of fragmented tasks 8766
* Number of threads for PT2 72
* Memory (Gb) 7.104996918179094
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4902915938 0.304E-02 0.8332434186 0.0125909527 122.9981
4 -295.4909028229 0.226E-02 0.8328166095 0.0127589984 124.8930
5 -295.4912671160 0.158E-02 0.8329197357 0.0128406770 159.5700
6 -295.4923786079 0.197E-02 0.8425913636 0.0129704888 163.2557
7 -295.4928500271 0.164E-02 0.8450069161 0.0130496193 169.4814
8 -295.4929754545 0.127E-02 0.8476802444 0.0130391856 182.8347
10 -295.4941083711 0.127E-02 0.8582405073 0.0131698405 204.7447
12 -295.4939434577 0.108E-02 0.8563172641 0.0131533758 221.7750
14 -295.4940826641 0.933E-03 0.8587323020 0.0131513833 237.5449
15 -295.4941269227 0.788E-03 0.8598530767 0.0131449004 242.5540
20 -295.4940416287 0.689E-03 0.8582419117 0.0131433581 271.5210
24 -295.4938102067 0.641E-03 0.8547731232 0.0131382174 273.6185
25 -295.4939045622 0.622E-03 0.8557778369 0.0131467516 279.1610
26 -295.4938190606 0.603E-03 0.8551857835 0.0131346269 295.1005
27 -295.4936185882 0.586E-03 0.8539818636 0.0131026397 319.2790
30 -295.4936656180 0.503E-03 0.8551659955 0.0130953109 320.6640
31 -295.4936722956 0.486E-03 0.8554708425 0.0130929525 337.1050
33 -295.4936699148 0.429E-03 0.8549752300 0.0130987570 346.6940
36 -295.4936301572 0.421E-03 0.8546692438 0.0130934749 347.8360
37 -295.4936445687 0.394E-03 0.8549362992 0.0130930462 361.6790
39 -295.4937717595 0.380E-03 0.8560930836 0.0131064230 362.7360
40 -295.4938295511 0.375E-03 0.8567110593 0.0131118395 374.3850
42 -295.4937556909 0.362E-03 0.8563569965 0.0130991868 397.5750
47 -295.4938381607 0.347E-03 0.8569639609 0.0131110217 404.6487
50 -295.4939275276 0.324E-03 0.8577977535 0.0131208989 430.9321
52 -295.4938560864 0.322E-03 0.8572691050 0.0131099669 435.8070
54 -295.4938204092 0.323E-03 0.8567977179 0.0131076579 441.8940
61 -295.4938539837 0.299E-03 0.8568308200 0.0131153896 448.8949
62 -295.4938482553 0.299E-03 0.8567642508 0.0131144762 464.5011
63 -295.4938467410 0.294E-03 0.8568162195 0.0131133931 465.9640
68 -295.4938268718 0.277E-03 0.8564875510 0.0131135174 467.0160
69 -295.4938172216 0.273E-03 0.8564199245 0.0131118940 507.9540
81 -295.4939661471 0.250E-03 0.8577760677 0.0131291848 515.1360
83 -295.4940206542 0.248E-03 0.8583566829 0.0131346744 521.6913
85 -295.4940433442 0.243E-03 0.8586379243 0.0131362252 524.3341
86 -295.4940446940 0.240E-03 0.8586262499 0.0131365645 527.7590
87 -295.4940408300 0.237E-03 0.8585722223 0.0131362115 537.5900
89 -295.4940310513 0.234E-03 0.8583602341 0.0131366806 542.0480
92 -295.4939799871 0.229E-03 0.8576864620 0.0131337577 557.8490
96 -295.4939515692 0.216E-03 0.8576907793 0.0131266593 563.5400
101 -295.4938765289 0.212E-03 0.8569705632 0.0131188197 565.4271
104 -295.4938965109 0.208E-03 0.8572219581 0.0131201908 575.3690
105 -295.4939158431 0.207E-03 0.8574244351 0.0131220370 595.2921
107 -295.4938682295 0.206E-03 0.8570330254 0.0131162672 611.5331
115 -295.4938956252 0.188E-03 0.8572353248 0.0131200243 613.2107
120 -295.4938577835 0.181E-03 0.8569179983 0.0131151787 622.0785
125 -295.4938561794 0.173E-03 0.8569626779 0.0131144004 633.1958
127 -295.4938247486 0.172E-03 0.8565755714 0.0131122167 635.5751
128 -295.4937732250 0.170E-03 0.8561406849 0.0131058530 642.7305
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.646954 GB ] [ VIRT MEM : 39.015320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2204.233169 s ] [ CPU TIME: 117259.413747 s ] <<<<< ..
* Number of generators 655343
.. >>>>> [ RES MEM : 15.646954 GB ] [ VIRT MEM : 39.015320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2204.234976 s ] [ CPU TIME: 117259.415491 s ] <<<<< ..
* Number of selectors 655343
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8825803290333573
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.38950366
# PT2 -0.10429140 0.00017131
# rPT2 -0.10294215 0.00016909
#
# E+PT2 -295.49379505 0.00017131
# E+rPT2 -295.49244580 0.00016909
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.695894893771479E-003
E = -295.389503655827
Variance = 0.856468945787111
PT norm = 0.114485318620593
PT2 = -0.104291396977529
rPT2 = -0.102942145783767
E+PT2 = -295.493795052804 +/- 1.713098512050717E-004
E+rPT2 = -295.492445801611 +/- 1.690935608116136E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.59075064971
Vee = 312.355559517487
Vecp = 0.000000000000000E+000
T = 294.988012993308
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1071 -295.56653145
-0.1140 -295.57293656
-0.1256 -295.56646904
-0.1419 -295.56498672
-0.1661 -295.56033873
-0.2014 -295.55279011
-0.2439 -295.54876537
=========== ===================
* Number of unique beta determinants 193338
* Number of unique alpha determinants 196751
.. >>>>> [ RES MEM : 15.770489 GB ] [ VIRT MEM : 39.136002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2259.626521 s ] [ CPU TIME: 120381.179368 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.319638818502426
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3895036598 0.002696 0.513E-03
2 -295.3932755710 0.003015 0.327E-04
3 -295.3933871158 0.003089 0.788E-05
4 -295.3934012551 0.003102 0.988E-06
5 -295.3934045653 0.003097 0.985E-07
6 -295.3934051432 0.003098 0.176E-07
7 -295.3934052403 0.003099 0.364E-08
8 -295.3934052607 0.003099 0.852E-09
9 -295.3934052653 0.003099 0.175E-09
10 -295.3934052662 0.003099 0.328E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.604931 GB ] [ VIRT MEM : 40.209885 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2737.816266 s ] [ CPU TIME: 149458.958363 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.374588 GB ] [ VIRT MEM : 38.743565 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2737.947432 s ] [ CPU TIME: 149464.093201 s ] <<<<< ..
* Energy of state 1 -295.3934052661997
* S^2 of state 1 0.3099351622291883E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.153473 GB ] [ VIRT MEM : 38.520920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2758.030584 s ] [ CPU TIME: 149770.965070 s ] <<<<< ..
* Number of generators 1310639
.. >>>>> [ RES MEM : 15.153473 GB ] [ VIRT MEM : 38.520920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2758.033965 s ] [ CPU TIME: 149771.204763 s ] <<<<< ..
* Number of selectors 1310639
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -295.3934052661997
.. >>>>> [ RES MEM : 15.382923 GB ] [ VIRT MEM : 38.722126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2761.840665 s ] [ CPU TIME: 149843.204096 s ] <<<<< ..
* Number of generators 1310639
.. >>>>> [ RES MEM : 15.382923 GB ] [ VIRT MEM : 38.722126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2761.843893 s ] [ CPU TIME: 149843.207265 s ] <<<<< ..
* Number of selectors 1310639
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1448177
* Number of fragmented tasks 9059
* Number of threads for PT2 72
* Memory (Gb) 14.20524955365807
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4936008909 0.255E-02 0.8273001083 0.0125285504 252.2567
4 -295.4940928980 0.183E-02 0.8276778506 0.0126312522 321.8543
6 -295.4944602830 0.108E-02 0.8295578304 0.0126885099 371.4388
8 -295.4946958756 0.919E-03 0.8335961810 0.0126847745 381.6707
9 -295.4944222108 0.863E-03 0.8302683412 0.0126652577 392.8689
11 -295.4941274941 0.693E-03 0.8284735439 0.0126189384 419.0073
12 -295.4943198637 0.627E-03 0.8293028421 0.0126554082 443.3330
13 -295.4945799852 0.625E-03 0.8329442173 0.0126650668 456.6749
14 -295.4948495009 0.640E-03 0.8341437818 0.0127155991 467.5204
18 -295.4950000490 0.581E-03 0.8347287666 0.0127427956 473.3469
19 -295.4945956904 0.680E-03 0.8310182962 0.0126966332 506.6329
20 -295.4947317836 0.659E-03 0.8322388925 0.0127129971 546.4179
21 -295.4948034320 0.631E-03 0.8333233495 0.0127145355 581.1088
24 -295.4945186285 0.653E-03 0.8312316192 0.0126735164 583.6741
25 -295.4946392520 0.638E-03 0.8323790551 0.0126860405 612.8038
26 -295.4947050008 0.593E-03 0.8333460657 0.0126890956 615.1075
27 -295.4948599970 0.591E-03 0.8348031824 0.0127042905 647.7328
29 -295.4949241979 0.566E-03 0.8355770001 0.0127085502 654.7238
31 -295.4951101564 0.555E-03 0.8376500481 0.0127245367 692.2378
32 -295.4949662718 0.556E-03 0.8361308165 0.0127104315 709.4275
36 -295.4948313269 0.511E-03 0.8350856964 0.0126949873 755.1229
41 -295.4951548793 0.462E-03 0.8378605920 0.0127346096 759.4259
42 -295.4951182534 0.453E-03 0.8373979430 0.0127323041 761.5119
43 -295.4952348668 0.428E-03 0.8383181002 0.0127478771 799.3459
44 -295.4952089225 0.418E-03 0.8379183173 0.0127472504 837.0599
50 -295.4952619135 0.334E-03 0.8392016663 0.0127418914 864.7819
54 -295.4951816319 0.321E-03 0.8386630902 0.0127302472 890.5888
56 -295.4952152441 0.318E-03 0.8390365592 0.0127328469 1015.9539
86 -295.4954808897 0.257E-03 0.8415642234 0.0127618810 1028.3368
87 -295.4955179231 0.257E-03 0.8419643893 0.0127652873 1046.7620
91 -295.4956048117 0.258E-03 0.8431806560 0.0127694231 1048.9009
92 -295.4955513499 0.261E-03 0.8426595425 0.0127636511 1067.9828
97 -295.4955439709 0.252E-03 0.8426945709 0.0127615218 1105.8959
104 -295.4955813062 0.240E-03 0.8432128319 0.0127626219 1128.6459
107 -295.4955781976 0.234E-03 0.8432365539 0.0127615253 1138.8916
111 -295.4955880955 0.228E-03 0.8431588347 0.0127646499 1141.7079
113 -295.4955428480 0.226E-03 0.8425765479 0.0127618273 1165.2888
115 -295.4955420456 0.222E-03 0.8426097349 0.0127614905 1185.0920
120 -295.4956623646 0.221E-03 0.8439443327 0.0127724605 1189.7650
123 -295.4956567314 0.218E-03 0.8438698458 0.0127720397 1201.2170
125 -295.4956652022 0.218E-03 0.8440563547 0.0127716732 1218.9991
127 -295.4956495291 0.214E-03 0.8438733035 0.0127703047 1220.0909
128 -295.4956387529 0.209E-03 0.8439031326 0.0127668957 1230.3003
131 -295.4956504913 0.208E-03 0.8439774651 0.0127684653 1251.5209
135 -295.4957139493 0.199E-03 0.8445746932 0.0127753208 1263.3489
136 -295.4957371911 0.199E-03 0.8448289764 0.0127774752 1284.7965
138 -295.4957454741 0.196E-03 0.8449110346 0.0127784255 1292.7159
143 -295.4957742278 0.193E-03 0.8452768388 0.0127803613 1302.2596
144 -295.4957857697 0.192E-03 0.8454273288 0.0127810417 1305.6969
145 -295.4957788375 0.191E-03 0.8453427093 0.0127805460 1312.4709
146 -295.4957966872 0.190E-03 0.8455147485 0.0127825778 1325.0676
148 -295.4957882522 0.186E-03 0.8453667754 0.0127825823 1350.5827
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.310493 GB ] [ VIRT MEM : 39.046936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4126.298569 s ] [ CPU TIME: 246746.962335 s ] <<<<< ..
* Number of generators 1310639
.. >>>>> [ RES MEM : 16.310493 GB ] [ VIRT MEM : 39.046936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4126.301827 s ] [ CPU TIME: 246746.965525 s ] <<<<< ..
* Number of selectors 1310639
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8850126771594434
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.39340527
# PT2 -0.10233054 0.00018462
# rPT2 -0.10103956 0.00018230
#
# E+PT2 -295.49573580 0.00018462
# E+rPT2 -295.49444483 0.00018230
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 3.099351622291883E-003
E = -295.393405266200
Variance = 0.844854303512075
PT norm = 0.113034982396818
PT2 = -0.102330535413309
rPT2 = -0.101039562297711
E+PT2 = -295.495735801613 +/- 1.846245066993290E-004
E+rPT2 = -295.494444828497 +/- 1.822953360987177E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.58878744488
Vee = 312.344955414694
Vecp = 0.000000000000000E+000
T = 294.992752280893
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1029 -295.60060616
-0.1071 -295.57569100
-0.1140 -295.57537704
-0.1256 -295.56855494
-0.1419 -295.56632231
-0.1661 -295.56163866
-0.2014 -295.55434244
=========== ===================
* Number of unique beta determinants 360239
* Number of unique alpha determinants 365102
.. >>>>> [ RES MEM : 15.838905 GB ] [ VIRT MEM : 38.859241 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4249.960369 s ] [ CPU TIME: 254547.918903 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.555255051702261
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3934052670 0.003099 0.263E-03
2 -295.3955771307 0.003545 0.137E-04
3 -295.3956286026 0.003601 0.328E-05
4 -295.3956338475 0.003613 0.278E-06
5 -295.3956347989 0.003614 0.263E-07
6 -295.3956349655 0.003615 0.611E-08
7 -295.3956350012 0.003617 0.144E-08
8 -295.3956350097 0.003617 0.340E-09
9 -295.3956350117 0.003617 0.750E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.798973 GB ] [ VIRT MEM : 42.407936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5279.040192 s ] [ CPU TIME: 321996.826896 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.455288 GB ] [ VIRT MEM : 39.476772 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5279.318271 s ] [ CPU TIME: 322003.639316 s ] <<<<< ..
* Energy of state 1 -295.3956350116726
* S^2 of state 1 0.3616922972112370E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.808075 GB ] [ VIRT MEM : 38.826916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5318.579560 s ] [ CPU TIME: 322546.085140 s ] <<<<< ..
* Number of generators 2621107
.. >>>>> [ RES MEM : 15.808075 GB ] [ VIRT MEM : 38.826916 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5318.585680 s ] [ CPU TIME: 322546.524199 s ] <<<<< ..
* Number of selectors 2621107
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -295.3956350116726
.. >>>>> [ RES MEM : 16.210964 GB ] [ VIRT MEM : 39.172462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5322.736265 s ] [ CPU TIME: 322648.092170 s ] <<<<< ..
* Number of generators 2621107
.. >>>>> [ RES MEM : 16.210964 GB ] [ VIRT MEM : 39.172462 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5322.742176 s ] [ CPU TIME: 322648.098012 s ] <<<<< ..
* Number of selectors 2621107
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2853564
* Number of fragmented tasks 9141
* Number of threads for PT2 72
* Memory (Gb) 25.49443429667503
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -295.4947443949 0.156E-02 0.8290971995 0.0121973457 419.5816
4 -295.4948265137 0.969E-03 0.8242721636 0.0122975114 508.5516
5 -295.4956321085 0.104E-02 0.8292991564 0.0124276453 572.8012
6 -295.4960239833 0.866E-03 0.8341600390 0.0124481693 628.2297
7 -295.4965567418 0.802E-03 0.8391933188 0.0125018184 651.8217
8 -295.4966392631 0.734E-03 0.8384066122 0.0125323951 715.2403
9 -295.4963939167 0.716E-03 0.8353073381 0.0125160963 752.7348
10 -295.4962004189 0.680E-03 0.8321874781 0.0125162275 783.9363
12 -295.4963112054 0.568E-03 0.8321863282 0.0125454762 799.2013
13 -295.4963754783 0.525E-03 0.8339497002 0.0125372145 804.1577
14 -295.4962294736 0.508E-03 0.8330375289 0.0125144661 871.3929
15 -295.4962841258 0.424E-03 0.8337890460 0.0125192119 938.8401
18 -295.4961522559 0.418E-03 0.8317084497 0.0125168749 964.7117
19 -295.4959224933 0.459E-03 0.8289647017 0.0125016442 1000.1072
20 -295.4958469880 0.482E-03 0.8279852287 0.0124965160 1078.8807
21 -295.4960079216 0.486E-03 0.8296016275 0.0125115633 1106.7385
24 -295.4958908298 0.438E-03 0.8283815325 0.0125039484 1168.3626
27 -295.4960438805 0.398E-03 0.8298874527 0.0125190625 1202.0016
28 -295.4960258177 0.383E-03 0.8292625050 0.0125231512 1221.5432
29 -295.4962210981 0.418E-03 0.8319517992 0.0125334646 1275.7696
30 -295.4963191873 0.416E-03 0.8331460879 0.0125398799 1311.6087
31 -295.4962937042 0.403E-03 0.8331743879 0.0125335707 1330.0618
34 -295.4961685059 0.366E-03 0.8313457043 0.0125293610 1415.0924
35 -295.4962578651 0.402E-03 0.8323300489 0.0125365811 1473.1017
38 -295.4961518474 0.376E-03 0.8314193905 0.0125225926 1494.1288
41 -295.4963100649 0.354E-03 0.8329946679 0.0125399725 1525.3966
42 -295.4962216198 0.362E-03 0.8320324967 0.0125319327 1563.8218
44 -295.4960481229 0.382E-03 0.8304306208 0.0125122354 1606.2866
45 -295.4960549201 0.373E-03 0.8304167478 0.0125138476 1666.9098
48 -295.4961143924 0.340E-03 0.8311677053 0.0125189862 1687.9049
52 -295.4961749322 0.308E-03 0.8315883523 0.0125277678 1791.9735
69 -295.4962614945 0.275E-03 0.8318377065 0.0125465958 1835.7380
74 -295.4963154675 0.273E-03 0.8327646271 0.0125464269 1894.8888
75 -295.4963464782 0.271E-03 0.8330460294 0.0125497514 1906.4273
77 -295.4963655623 0.255E-03 0.8332770815 0.0125509014 1937.6828
78 -295.4963580261 0.252E-03 0.8332349276 0.0125498150 1949.0127
82 -295.4962979103 0.249E-03 0.8324974349 0.0125455211 1980.1069
83 -295.4962770723 0.247E-03 0.8323992125 0.0125411231 1998.8856
86 -295.4963096163 0.240E-03 0.8326045756 0.0125457949 2002.0391
87 -295.4962932148 0.237E-03 0.8324064085 0.0125446181 2040.0656
89 -295.4963007712 0.226E-03 0.8322013199 0.0125496968 2051.1619
91 -295.4963337530 0.222E-03 0.8326229436 0.0125518037 2069.9047
92 -295.4963529680 0.221E-03 0.8328357252 0.0125534537 2071.8669
93 -295.4963856968 0.221E-03 0.8332109733 0.0125563920 2099.6408
95 -295.4964162837 0.217E-03 0.8335171978 0.0125599336 2115.7248
97 -295.4964059764 0.207E-03 0.8334788576 0.0125582786 2131.2137
98 -295.4963630965 0.210E-03 0.8329496084 0.0125552512 2132.4156
103 -295.4964055475 0.203E-03 0.8333038634 0.0125602582 2153.8246
104 -295.4964351444 0.198E-03 0.8335304755 0.0125640792 2173.1461
105 -295.4964469755 0.197E-03 0.8335937647 0.0125658600 2183.0063
106 -295.4964371282 0.195E-03 0.8334913274 0.0125648241 2188.4458
109 -295.4964502243 0.191E-03 0.8336660290 0.0125658703 2228.5757
111 -295.4964333953 0.188E-03 0.8334460349 0.0125645613 2251.6916
113 -295.4964661428 0.189E-03 0.8338139799 0.0125674690 2257.7356
114 -295.4964764336 0.188E-03 0.8339546866 0.0125680878 2270.6715
115 -295.4964716719 0.183E-03 0.8338262986 0.0125689539 2278.0958
117 -295.4964791037 0.182E-03 0.8338935762 0.0125699505 2320.8621
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.167332 GB ] [ VIRT MEM : 39.377766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7661.937045 s ] [ CPU TIME: 485728.210912 s ] <<<<< ..
* Number of generators 2621107
.. >>>>> [ RES MEM : 17.167332 GB ] [ VIRT MEM : 39.377766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7661.943186 s ] [ CPU TIME: 485728.216978 s ] <<<<< ..
* Number of selectors 2621107
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8867606408022181
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -295.39563501
# PT2 -0.10084409 0.00018165
# rPT2 -0.09959222 0.00017940
#
# E+PT2 -295.49647910 0.00018165
# E+rPT2 -295.49522723 0.00017940
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.616922972112370E-003
E = -295.395635011673
Variance = 0.833893576212836
PT norm = 0.112115790681373
PT2 = -0.100844092032485
rPT2 = -9.959222272069776E-002
E+PT2 = -295.496479103705 +/- 1.816506595628325E-004
E+rPT2 = -295.495227234393 +/- 1.793956649311261E-004
-----
Energy components
=================
State 1
---------
Vnn = 212.857674483092
Ven = -1115.59087952505
Vee = 312.340473771200
Vecp = 0.000000000000000E+000
T = 294.997096259089
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1010 -295.54906501
-0.1029 -295.57919870
-0.1071 -295.57372715
-0.1140 -295.57457392
-0.1256 -295.56890850
-0.1419 -295.56672346
-0.1661 -295.56225644
=========== ===================
* Number of unique beta determinants 661486
* Number of unique alpha determinants 663103
.. >>>>> [ RES MEM : 17.169548 GB ] [ VIRT MEM : 39.958782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7983.677645 s ] [ CPU TIME: 507167.244757 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 8.912158757448196
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.3956350136 0.003617 0.229E-03
2 -295.3976082522 0.004122 0.113E-04
3 -295.3976517847 0.004174 0.282E-05
4 -295.3976558371 0.004184 0.150E-06
Reference in New Issue Copy Permalink