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CBD/CBD_CIPSI/D2h/Pop/singlet/CBD_D2h.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 24/01/2021 04:15:29
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.1.60:41279
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000890 s ] [ CPU TIME: 0.125328 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002111 s ] [ CPU TIME: 0.189096 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004647 s ] [ CPU TIME: 0.334083 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019413 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.005546 s ] [ CPU TIME: 0.387835 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019611 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024012 s ] [ CPU TIME: 1.515193 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019657 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026466 s ] [ CPU TIME: 1.667890 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019684 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029592 s ] [ CPU TIME: 1.855284 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.019707 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.044385 s ] [ CPU TIME: 2.801252 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058852 s ] [ CPU TIME: 3.778815 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.019867 GB ] [ VIRT MEM : 4.928349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059471 s ] [ CPU TIME: 3.821362 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021347 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114645 s ] [ CPU TIME: 5.466638 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021496 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.117181 s ] [ CPU TIME: 5.618969 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021515 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.119745 s ] [ CPU TIME: 5.788766 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021519 GB ] [ VIRT MEM : 5.068996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122184 s ] [ CPU TIME: 5.950622 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 36.0937938690186 MB
Number of AO integrals : 3172943
cpu time : 94.2081370000000 s
wall time : 1.61110711097717 s ( x 58.4741612510546 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.072880 GB ] [ VIRT MEM : 5.168766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.725497 s ] [ CPU TIME: 101.200288 s ] <<<<< ..
Buffers : 17.57608 MB / core
50.00000 % in 3.61529898643494 s 99.9669570922852 MB
Molecular integrals provided:
Size of MO map 99.9359436035156 MB
Number of MO integrals: 5230966
cpu time : 288.393602000000 s
wall time : 4.35205912590027 s ( x 66.2660119398867 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.657906 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.028168 s ] [ CPU TIME: 386.820251 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.657906 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.029172 s ] [ CPU TIME: 386.891809 s ] <<<<< ..
* Number of determinants 1321
* Dimension of the psi arrays 100000
Read psi_coef 1321 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.659534 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.039572 s ] [ CPU TIME: 387.489102 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.659534 GB ] [ VIRT MEM : 5.839062 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.040168 s ] [ CPU TIME: 387.531923 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.662556 GB ] [ VIRT MEM : 5.842049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.070795 s ] [ CPU TIME: 389.399472 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.662643 GB ] [ VIRT MEM : 5.842049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.125196 s ] [ CPU TIME: 393.214230 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.662643 GB ] [ VIRT MEM : 5.842049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.125820 s ] [ CPU TIME: 393.258941 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.662643 GB ] [ VIRT MEM : 5.845036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.127019 s ] [ CPU TIME: 393.340985 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.131130 s ] [ CPU TIME: 393.617383 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.131717 s ] [ CPU TIME: 393.659147 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.132767 s ] [ CPU TIME: 393.732716 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.685925 GB ] [ VIRT MEM : 5.871437 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.133361 s ] [ CPU TIME: 393.774587 s ] <<<<< ..
* Number of unique alpha determinants 661
* Number of unique beta determinants 661
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.686420 GB ] [ VIRT MEM : 5.881920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.136403 s ] [ CPU TIME: 393.986822 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.686420 GB ] [ VIRT MEM : 5.881920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.137406 s ] [ CPU TIME: 394.057506 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.688778 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.156988 s ] [ CPU TIME: 394.864552 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.688778 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.157614 s ] [ CPU TIME: 394.908618 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.689594 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.160058 s ] [ CPU TIME: 395.076099 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.689594 GB ] [ VIRT MEM : 5.948139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.161643 s ] [ CPU TIME: 395.184408 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.619171 s ] [ CPU TIME: 427.847673 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.619805 s ] [ CPU TIME: 427.893740 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.620444 s ] [ CPU TIME: 427.939243 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.621537 s ] [ CPU TIME: 428.016947 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.621807 s ] [ CPU TIME: 428.036744 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 1.085415 GB ] [ VIRT MEM : 7.830791 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.622459 s ] [ CPU TIME: 428.082851 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.091305 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.631128 s ] [ CPU TIME: 428.702941 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 1.091305 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.631731 s ] [ CPU TIME: 428.746549 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 1.091549 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.632683 s ] [ CPU TIME: 428.806026 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.091549 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.633317 s ] [ CPU TIME: 428.851285 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.091549 GB ] [ VIRT MEM : 7.835278 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.634394 s ] [ CPU TIME: 428.927996 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.635051 s ] [ CPU TIME: 428.974918 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.636024 s ] [ CPU TIME: 429.044177 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.636644 s ] [ CPU TIME: 429.088754 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.091785 GB ] [ VIRT MEM : 7.835285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.636919 s ] [ CPU TIME: 429.108712 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1321
* Number of threads for diagonalization 72
* Memory(Gb) 0.3829188644886017E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6467075502 0.000000 0.174E-14 -153.5478097747 0.000000 0.151E-10
2 -153.6467075502 0.000000 0.633E-15 -153.5478097747 0.000000 0.345E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.094501 GB ] [ VIRT MEM : 7.839596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.675619 s ] [ CPU TIME: 431.865394 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.094501 GB ] [ VIRT MEM : 7.839596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.676448 s ] [ CPU TIME: 431.923851 s ] <<<<< ..
* Energy of state 1 -153.6467075501969
* S^2 of state 1 0.1013447541363611E-14
* Energy of state 2 -153.5478097747166
* S^2 of state 2 0.3452418606017683E-10
* Saved determinants 1321
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.834300 s ] [ CPU TIME: 442.210050 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.048585
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.835184 s ] [ CPU TIME: 442.273398 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.836416 s ] [ CPU TIME: 442.361728 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.836708 s ] [ CPU TIME: 442.383088 s ] <<<<< ..
* Number of generators 421
.. >>>>> [ RES MEM : 1.094776 GB ] [ VIRT MEM : 7.839840 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.837003 s ] [ CPU TIME: 442.403400 s ] <<<<< ..
* Number of selectors 421
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6467075501969
* PT2 Energy denominator -153.5478097747166
.. >>>>> [ RES MEM : 1.099804 GB ] [ VIRT MEM : 7.848812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.844618 s ] [ CPU TIME: 442.950326 s ] <<<<< ..
* Number of generators 205
.. >>>>> [ RES MEM : 1.099804 GB ] [ VIRT MEM : 7.848812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.844961 s ] [ CPU TIME: 442.974191 s ] <<<<< ..
* Number of selectors 205
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 205
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2136620264500379E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 76
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 1.102463 GB ] [ VIRT MEM : 7.854729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.885142 s ] [ CPU TIME: 445.219151 s ] <<<<< ..
3 -154.2324378406 0.138 1.3861899576 0.3368645343 1.8980
204 -154.3511150594 0.00 1.5749098971 0.4356991660 1.9347
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.114040 GB ] [ VIRT MEM : 7.885979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.804306 s ] [ CPU TIME: 509.999948 s ] <<<<< ..
* Number of generators 216
.. >>>>> [ RES MEM : 1.114040 GB ] [ VIRT MEM : 7.885979 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.804585 s ] [ CPU TIME: 510.018915 s ] <<<<< ..
* Number of selectors 216
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 216
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2136674642562866E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
215 -154.2234702601 0.00 1.5580229184 0.3528154165 0.7806
========== ================= =========== =============== =============== =================
n_d = 1868
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.048585
.. >>>>> [ RES MEM : 1.116020 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.607150 s ] [ CPU TIME: 564.982380 s ] <<<<< ..
* Number of generators 421
.. >>>>> [ RES MEM : 1.116020 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.607436 s ] [ CPU TIME: 565.003302 s ] <<<<< ..
* Number of selectors 421
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9650316 1.036236
# Total weight 0.9650316 2.122816
* Correlation ratio 0.9809561477741812E-03
Summary at N_det = 1321
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.64670755 -153.54780977
# Excit. (au) 0.00000000 0.09889778
# Excit. (eV) 0.00000000 2.69114660
# PT2 -0.70440751 0.00000000 -0.67566049 0.00000000
# rPT2 -0.49063726 0.00000000 -0.49944765 0.00000000
#
# E+PT2 -154.35111506 0.00000000 -154.22347026 0.00000000
# E+rPT2 -154.13734481 0.00000000 -154.04725743 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.12764480 0.00000000
# Excit. (eV) 0.00000000 0.00000000 3.47339326 0.00000000
# ============ ============================= =============================
N_det = 1321
N_states = 2
N_sop = 661
* State 1
< S^2 > = 1.013447541363611E-015
E = -153.646707550197
Variance = 1.57490989713390
PT norm = 0.660075121483130
PT2 = -0.704407509181850
rPT2 = -0.490637262919031
E+PT2 = -154.351115059379 +/- 0.000000000000000E+000
E+rPT2 = -154.137344813116 +/- 0.000000000000000E+000
* State 2
< S^2 > = 3.452418606017683E-011
E = -153.547809774717
Variance = 1.55802291840330
PT norm = 0.593982673532093
PT2 = -0.675660485348383
rPT2 = -0.499447653485691
E+PT2 = -154.223470260065 +/- 0.000000000000000E+000
E+rPT2 = -154.047257428202 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 9.889777548033862E-002 2.69114659553852
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.127644799313805 3.47339326332812
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 9.008738491365875E-002 2.45140356326375
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.116020 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.611022 s ] [ CPU TIME: 565.252761 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8385717800406
Ven = -555.023301669012
Vee = 149.092759751930
Vecp = 0.000000000000000E+000
T = 153.445262586844
State 2
---------
Vnn = 98.8385717800406
Ven = -554.807166283545
Vee = 148.842930388070
Vecp = 0.000000000000000E+000
T = 153.577854340717
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.658091 s ] [ CPU TIME: 568.526261 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.661136 s ] [ CPU TIME: 568.726400 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.678266 s ] [ CPU TIME: 569.899989 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.123749 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.692821 s ] [ CPU TIME: 570.876495 s ] <<<<< ..
* Number of unique alpha determinants 1048
* Number of unique beta determinants 1048
.. >>>>> [ RES MEM : 1.125126 GB ] [ VIRT MEM : 7.887470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.721655 s ] [ CPU TIME: 572.912195 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3198
* Number of threads for diagonalization 72
* Memory(Gb) 0.7461730390787125E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6468501298 0.000115 0.264E+00 -153.5478893406 0.000071 0.169E+00
2 -153.8283903365 0.000347 0.951E-02 -153.7097750303 0.000064 0.921E-02
3 -153.8376526078 0.000078 0.483E-03 -153.7161147125 0.000009 0.421E-03
4 -153.8382182566 0.000009 0.605E-04 -153.7166019786 0.000006 0.686E-04
5 -153.8383002312 0.000001 0.835E-05 -153.7166754508 0.000004 0.107E-04
6 -153.8383123318 0.000000 0.778E-06 -153.7166876368 0.000001 0.168E-05
7 -153.8383133947 0.000000 0.106E-06 -153.7166891270 0.000000 0.206E-06
8 -153.8383135438 0.000000 0.186E-07 -153.7166894071 0.000000 0.516E-07
9 -153.8383135725 0.000000 0.239E-08 -153.7166894965 0.000000 0.161E-07
10 -153.8383135760 0.000000 0.378E-09 -153.7166895159 0.000000 0.244E-08
11 -153.8383135766 0.000000 0.836E-10 -153.7166895191 0.000000 0.427E-09
12 -153.8383135767 0.000000 0.132E-10 -153.7166895197 0.000000 0.984E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.134129 GB ] [ VIRT MEM : 8.031921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.981741 s ] [ CPU TIME: 591.522118 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.134129 GB ] [ VIRT MEM : 8.031921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.982098 s ] [ CPU TIME: 591.547504 s ] <<<<< ..
* Energy of state 1 -153.8383135767335
* S^2 of state 1 0.4841135102314497E-10
* Energy of state 2 -153.7166895197064
* S^2 of state 2 0.7412085754251708E-10
* Saved determinants 3198
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9650316 1.036236
# Total weight 0.9650316 2.030772
.. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.286944 s ] [ CPU TIME: 610.839695 s ] <<<<< ..
* Number of generators 2278
.. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.287285 s ] [ CPU TIME: 610.864341 s ] <<<<< ..
* Number of selectors 2278
* Number of comb teeth 62
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8383135767335
* PT2 Energy denominator -153.7166895197064
.. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.298656 s ] [ CPU TIME: 611.655558 s ] <<<<< ..
* Number of generators 762
.. >>>>> [ RES MEM : 1.134407 GB ] [ VIRT MEM : 8.031925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.298932 s ] [ CPU TIME: 611.675477 s ] <<<<< ..
* Number of selectors 762
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 762
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4192723982036114E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1072505399 0.106 0.8449379215 0.0937965610 3.2528
753 -154.2223094081 0.00 1.1835278007 0.1359887992 3.3799
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.182034 GB ] [ VIRT MEM : 8.063759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.701861 s ] [ CPU TIME: 849.123749 s ] <<<<< ..
* Number of generators 1520
.. >>>>> [ RES MEM : 1.182034 GB ] [ VIRT MEM : 8.063759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.702246 s ] [ CPU TIME: 849.152054 s ] <<<<< ..
* Number of selectors 1520
* Number of comb teeth 44
* pt2_n_tasks_max 1
* Number of tasks 1520
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4196599274873734E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1071282902 0.493E-03 1.1816704986 0.1415082509 1.1302
========== ================= =========== =============== =============== =================
n_d = 4522
Using pt2-matching weight in selection
# PT2 weight 0.9650316 1.036236
# Total weight 0.9650316 2.030772
.. >>>>> [ RES MEM : 1.182400 GB ] [ VIRT MEM : 8.063801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.080661 s ] [ CPU TIME: 944.874902 s ] <<<<< ..
* Number of generators 2278
.. >>>>> [ RES MEM : 1.182400 GB ] [ VIRT MEM : 8.063801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.080955 s ] [ CPU TIME: 944.896385 s ] <<<<< ..
* Number of selectors 2278
* Number of comb teeth 62
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9437192 1.059637
# Total weight 0.9437192 2.076633
* Correlation ratio 0.3623507470210564
Summary at N_det = 3198
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.83831358 -153.71668952
# Excit. (au) 0.00000000 0.12162406
# Excit. (eV) 0.00000000 3.30956046
# PT2 -0.38399583 0.00000000 -0.39017315 0.00033008
# rPT2 -0.33802783 0.00000000 -0.34182347 0.00028918
#
# E+PT2 -154.22230941 0.00000000 -154.10686267 0.00033008
# E+rPT2 -154.17634141 0.00000000 -154.05851299 0.00028918
# Excit. (au) 0.00000000 0.00000000 0.11544673 0.00033008
# Excit. (eV) 0.00000000 0.00000000 3.14146686 0.00898189
# ============ ============================= =============================
N_det = 3198
N_states = 2
N_sop = 997
* State 1
< S^2 > = 4.841135102314497E-011
E = -153.838313576734
Variance = 1.18352780074749
PT norm = 0.368766591697114
PT2 = -0.383995831346980
rPT2 = -0.338027832346287
E+PT2 = -154.222309408081 +/- 0.000000000000000E+000
E+rPT2 = -154.176341409080 +/- 0.000000000000000E+000
* State 2
< S^2 > = 7.412085754251708E-011
E = -153.716689519706
Variance = 1.18045568982138
PT norm = 0.376093558170361
PT2 = -0.390173154907072
rPT2 = -0.341823468051367
E+PT2 = -154.106862674613 +/- 3.300783909562652E-004
E+rPT2 = -154.058512987758 +/- 2.891755593804448E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.121624057027134 3.30956045689040
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.115446733467042 3.14146685531504
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.117828421322059 3.20627590821371
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.933056871482
Vee = 149.320094866596
Vecp = 0.000000000000000E+000
T = 153.936076648112
State 2
---------
Vnn = 98.8385717800406
Ven = -555.091572649308
Vee = 148.749895080917
Vecp = 0.000000000000000E+000
T = 153.786416268644
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4906 -154.26271834
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4994 -154.08292177 0.17979657 4.89251588
=========== =================== =================== ===================
* Number of unique alpha determinants 1910
* Number of unique beta determinants 1910
.. >>>>> [ RES MEM : 1.182907 GB ] [ VIRT MEM : 8.063801 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.168662 s ] [ CPU TIME: 951.082944 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 7721
* Number of threads for diagonalization 72
* Memory(Gb) 0.1600662991404533E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8383278188 0.000011 0.361E-01 -153.7167174589 0.000023 0.428E-01
2 -153.9160566585 0.000011 0.323E-02 -153.8026459393 0.000015 0.434E-02
3 -153.9178340732 0.000002 0.300E-03 -153.8046664706 0.000003 0.411E-03
4 -153.9180907196 0.000000 0.931E-05 -153.8049612496 0.000000 0.966E-05
5 -153.9181061820 0.000000 0.707E-06 -153.8049776408 0.000000 0.790E-06
6 -153.9181075330 0.000000 0.109E-06 -153.8049789589 0.000000 0.106E-06
7 -153.9181077558 0.000000 0.170E-07 -153.8049791715 0.000000 0.234E-07
8 -153.9181077894 0.000000 0.315E-08 -153.8049792135 0.000000 0.372E-08
9 -153.9181077947 0.000000 0.413E-09 -153.8049792199 0.000000 0.542E-09
10 -153.9181077954 0.000000 0.530E-10 -153.8049792208 0.000000 0.109E-09
11 -153.9181077955 -0.000000 0.687E-11 -153.8049792210 0.000000 0.190E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.194160 GB ] [ VIRT MEM : 8.072456 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.490553 s ] [ CPU TIME: 974.169815 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.190041 GB ] [ VIRT MEM : 8.067261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.491490 s ] [ CPU TIME: 974.237620 s ] <<<<< ..
* Energy of state 1 -153.9181077955114
* S^2 of state 1 -0.2574644516838544E-11
* Energy of state 2 -153.8049792210296
* S^2 of state 2 0.1442063464157142E-11
* Saved determinants 7721
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9437192 1.059637
# Total weight 0.9437192 2.087241
.. >>>>> [ RES MEM : 1.190041 GB ] [ VIRT MEM : 8.067261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.756134 s ] [ CPU TIME: 987.061669 s ] <<<<< ..
* Number of generators 6748
.. >>>>> [ RES MEM : 1.190041 GB ] [ VIRT MEM : 8.067261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.756432 s ] [ CPU TIME: 987.083923 s ] <<<<< ..
* Number of selectors 6748
* Number of comb teeth 85
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.9181077955114
* PT2 Energy denominator -153.8049792210296
.. >>>>> [ RES MEM : 1.189579 GB ] [ VIRT MEM : 8.067257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.768392 s ] [ CPU TIME: 987.940922 s ] <<<<< ..
* Number of generators 1848
.. >>>>> [ RES MEM : 1.189579 GB ] [ VIRT MEM : 8.067257 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 15.768672 s ] [ CPU TIME: 987.961737 s ] <<<<< ..
* Number of selectors 1848
* Number of comb teeth 62
* pt2_n_tasks_max 1
* Number of tasks 1848
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9146249651908875E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2064264113 0.527E-03 0.9848948491 0.0916991124 4.1738
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.312336 GB ] [ VIRT MEM : 8.183739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.181606 s ] [ CPU TIME: 1293.225460 s ] <<<<< ..
* Number of generators 4913
.. >>>>> [ RES MEM : 1.312336 GB ] [ VIRT MEM : 8.183739 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.181909 s ] [ CPU TIME: 1293.248290 s ] <<<<< ..
* Number of selectors 4913
* Number of comb teeth 74
* pt2_n_tasks_max 1
* Number of tasks 4913
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9161437120288611E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0865774616 0.233E-03 0.9584726308 0.0900143781 2.4076
========== ================= =========== =============== =============== =================
n_d = 10919
Using pt2-matching weight in selection
# PT2 weight 0.9437192 1.059637
# Total weight 0.9437192 2.087241
.. >>>>> [ RES MEM : 1.327595 GB ] [ VIRT MEM : 8.199532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.037833 s ] [ CPU TIME: 1492.119788 s ] <<<<< ..
* Number of generators 6748
.. >>>>> [ RES MEM : 1.327595 GB ] [ VIRT MEM : 8.199532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.038145 s ] [ CPU TIME: 1492.142921 s ] <<<<< ..
* Number of selectors 6748
* Number of comb teeth 85
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9804360 1.019954
# Total weight 0.9804360 2.009075
* Correlation ratio 0.5073307247608990
Summary at N_det = 7721
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.91810780 -153.80497922
# Excit. (au) 0.00000000 0.11312857
# Excit. (eV) 0.00000000 3.07838651
# PT2 -0.28822664 0.00000931 -0.28239217 0.00034494
# rPT2 -0.26402484 0.00000853 -0.25903372 0.00031640
#
# E+PT2 -154.20633444 0.00000931 -154.08737139 0.00034494
# E+rPT2 -154.18213264 0.00000853 -154.06401294 0.00031640
# Excit. (au) 0.00000000 0.00001317 0.11896305 0.00034506
# Excit. (eV) 0.00000000 0.00035826 3.23715061 0.00938959
# ============ ============================= =============================
N_det = 7721
N_states = 2
N_sop = 1561
* State 1
< S^2 > = -2.574644516838544E-012
E = -153.918107795511
Variance = 0.984654192305862
PT norm = 0.302762047746308
PT2 = -0.288226639665033
rPT2 = -0.264024840288833
E+PT2 = -154.206334435176 +/- 9.309517183970231E-006
E+rPT2 = -154.182132635800 +/- 8.527816132889131E-006
* State 2
< S^2 > = 1.442063464157142E-012
E = -153.804979221030
Variance = 0.962584605539351
PT norm = 0.300292089125640
PT2 = -0.282392168878131
rPT2 = -0.259033715797671
E+PT2 = -154.087371389908 +/- 3.449353936880829E-004
E+rPT2 = -154.064012936827 +/- 3.164035925362935E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.113128574481834 3.07838651169095
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.118963045268736 3.23715061046545
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.118119698973004 3.21420197990631
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.037333227461
Vee = 149.255545696705
Vecp = 0.000000000000000E+000
T = 154.025107955204
State 2
---------
Vnn = 98.8385717800406
Ven = -555.154533140806
Vee = 148.650590577410
Vecp = 0.000000000000000E+000
T = 153.860391562327
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3380 -154.20279434
-0.4906 -154.24041672
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3418 -154.08122125 0.12157308 3.30817341
-0.4994 -154.08223896 0.15817776 4.30423776
=========== =================== =================== ===================
* Number of unique alpha determinants 3769
* Number of unique beta determinants 3769
.. >>>>> [ RES MEM : 1.335449 GB ] [ VIRT MEM : 8.199532 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.158613 s ] [ CPU TIME: 1500.702982 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 18643
* Number of threads for diagonalization 72
* Memory(Gb) 0.3598319739103317E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9181144771 0.000005 0.288E-01 -153.8049940255 0.000011 0.299E-01
2 -153.9901992416 0.000006 0.270E-02 -153.8783983601 0.000008 0.273E-02
3 -153.9917491477 0.000002 0.209E-03 -153.8798219919 0.000002 0.244E-03
4 -153.9919707614 0.000000 0.866E-05 -153.8800387724 0.000000 0.490E-05
5 -153.9919848883 0.000000 0.594E-06 -153.8800487885 0.000000 0.429E-06
6 -153.9919858909 0.000000 0.504E-07 -153.8800495802 0.000000 0.674E-07
7 -153.9919859793 0.000000 0.482E-08 -153.8800497064 0.000000 0.113E-07
8 -153.9919859887 0.000000 0.431E-09 -153.8800497279 0.000000 0.256E-08
9 -153.9919859895 0.000000 0.384E-10 -153.8800497307 0.000000 0.303E-09
10 -153.9919859896 0.000000 0.457E-11 -153.8800497311 0.000000 0.374E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.370628 GB ] [ VIRT MEM : 8.514015 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.841289 s ] [ CPU TIME: 1549.686774 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.361549 GB ] [ VIRT MEM : 8.501045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.842965 s ] [ CPU TIME: 1549.807660 s ] <<<<< ..
* Energy of state 1 -153.9919859895840
* S^2 of state 1 0.4909533768079937E-11
* Energy of state 2 -153.8800497311354
* S^2 of state 2 0.2333285072240742E-10
* Saved determinants 18643
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9804360 1.019954
# Total weight 0.9804360 2.017808
.. >>>>> [ RES MEM : 1.368698 GB ] [ VIRT MEM : 8.501045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.351827 s ] [ CPU TIME: 1574.143542 s ] <<<<< ..
* Number of generators 17576
.. >>>>> [ RES MEM : 1.368698 GB ] [ VIRT MEM : 8.501045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.352160 s ] [ CPU TIME: 1574.167521 s ] <<<<< ..
* Number of selectors 17576
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9919859895840
* PT2 Energy denominator -153.8800497311354
.. >>>>> [ RES MEM : 1.362095 GB ] [ VIRT MEM : 8.492252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.368684 s ] [ CPU TIME: 1575.336854 s ] <<<<< ..
* Number of generators 4520
.. >>>>> [ RES MEM : 1.362095 GB ] [ VIRT MEM : 8.492252 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.368989 s ] [ CPU TIME: 1575.358154 s ] <<<<< ..
* Number of selectors 4520
* Number of comb teeth 83
* pt2_n_tasks_max 1
* Number of tasks 4520
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2110771924257278
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1997708747 0.123E-02 0.7882221769 0.0591930043 6.5995
43 -154.1997778236 0.604E-04 0.7887005293 0.0591766670 7.7540
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.615032 GB ] [ VIRT MEM : 8.687374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.471506 s ] [ CPU TIME: 2136.860202 s ] <<<<< ..
* Number of generators 13093
.. >>>>> [ RES MEM : 1.615032 GB ] [ VIRT MEM : 8.687374 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.471830 s ] [ CPU TIME: 2136.884497 s ] <<<<< ..
* Number of selectors 13093
* Number of comb teeth 93
* pt2_n_tasks_max 2
* Number of tasks 13425
* Number of fragmented tasks 332
* Number of threads for PT2 72
* Memory (Gb) 0.2115397010371089
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0807629496 0.144E-02 0.7628073625 0.0570778880 2.7325
7 -154.0809995478 0.529E-03 0.7640941591 0.0571091243 3.7874
11 -154.0808262037 0.301E-03 0.7637071029 0.0570486509 4.7936
========== ================= =========== =============== =============== =================
n_d = 26365
Using pt2-matching weight in selection
# PT2 weight 0.9804360 1.019954
# Total weight 0.9804360 2.017808
.. >>>>> [ RES MEM : 1.614292 GB ] [ VIRT MEM : 8.684574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.154746 s ] [ CPU TIME: 2536.656467 s ] <<<<< ..
* Number of generators 17576
.. >>>>> [ RES MEM : 1.614292 GB ] [ VIRT MEM : 8.684574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.155097 s ] [ CPU TIME: 2536.681955 s ] <<<<< ..
* Number of selectors 17576
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.082011 0.9242049
# Total weight 1.082011 1.828384
* Correlation ratio 0.6380554679680414
Summary at N_det = 18643
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.99198599 -153.88004973
# Excit. (au) 0.00000000 0.11193626
# Excit. (eV) 0.00000000 3.04594193
# PT2 -0.20774132 0.00004183 -0.20090262 0.00026976
# rPT2 -0.19613658 0.00003949 -0.19005551 0.00025520
#
# E+PT2 -154.19972731 0.00004183 -154.08095235 0.00026976
# E+rPT2 -154.18812257 0.00003949 -154.07010524 0.00025520
# Excit. (au) 0.00000000 0.00005916 0.11877495 0.00027299
# Excit. (eV) 0.00000000 0.00160969 3.23203237 0.00742832
# ============ ============================= =============================
N_det = 18643
N_states = 2
N_sop = 2870
* State 1
< S^2 > = 4.909533768079937E-012
E = -153.991985989584
Variance = 0.788442770836625
PT norm = 0.243241892196928
PT2 = -0.207741315605131
rPT2 = -0.196136577617937
E+PT2 = -154.199727305189 +/- 4.182897937932369E-005
E+rPT2 = -154.188122567202 +/- 3.949235055537098E-005
* State 2
< S^2 > = 2.333285072240742E-011
E = -153.880049731135
Variance = 0.764330562073435
PT norm = 0.238900342069640
PT2 = -0.200902620713997
rPT2 = -0.190055511529930
E+PT2 = -154.080952351849 +/- 2.697618874029692E-004
E+rPT2 = -154.070105242665 +/- 2.551969372994788E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.111936258448509 3.04594192718634
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.118774953339643 3.23203236637787
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.118017324536538 3.21141622850971
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.090161025703
Vee = 149.180378369009
Vecp = 0.000000000000000E+000
T = 154.079224887069
State 2
---------
Vnn = 98.8385717800406
Ven = -555.234464323218
Vee = 148.582998695050
Vecp = 0.000000000000000E+000
T = 153.932844116992
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2640 -154.20542813
-0.3380 -154.20427094
-0.4906 -154.22742716
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2590 -154.08689136 0.11853677 3.22555106
-0.3418 -154.08426084 0.12001010 3.26564232
-0.4994 -154.08345500 0.14397216 3.91768358
=========== =================== =================== ===================
* Number of unique alpha determinants 7606
* Number of unique beta determinants 7606
.. >>>>> [ RES MEM : 1.617561 GB ] [ VIRT MEM : 8.684574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38.443292 s ] [ CPU TIME: 2557.041141 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 45020
* Number of threads for diagonalization 72
* Memory(Gb) 0.8229955658316612E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9919861441 0.000000 0.234E-01 -153.8800512781 0.000001 0.207E-01
2 -154.0601709580 0.000003 0.195E-02 -153.9402668599 0.000003 0.135E-02
3 -154.0617692964 0.000001 0.240E-03 -153.9414451846 0.000001 0.252E-03
4 -154.0620140845 0.000000 0.109E-04 -153.9416296493 0.000000 0.570E-05
5 -154.0620317749 0.000000 0.946E-06 -153.9416418076 0.000000 0.469E-06
6 -154.0620333223 0.000000 0.773E-07 -153.9416427880 0.000000 0.756E-07
7 -154.0620334670 0.000000 0.559E-08 -153.9416429587 0.000000 0.158E-07
8 -154.0620334793 0.000000 0.515E-09 -153.9416429923 0.000000 0.217E-08
9 -154.0620334805 0.000000 0.530E-10 -153.9416429971 0.000000 0.247E-09
10 -154.0620334806 -0.000000 0.624E-11 -153.9416429976 0.000000 0.349E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.671219 GB ] [ VIRT MEM : 8.626991 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.707557 s ] [ CPU TIME: 2719.561539 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.649105 GB ] [ VIRT MEM : 8.596222 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40.711080 s ] [ CPU TIME: 2719.815318 s ] <<<<< ..
* Energy of state 1 -154.0620334806321
* S^2 of state 1 -0.1346077348109441E-11
* Energy of state 2 -153.9416429975976
* S^2 of state 2 0.5728878070959645E-11
* Saved determinants 45020
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.082011 0.9242049
# Total weight 1.082011 1.832545
.. >>>>> [ RES MEM : 1.635784 GB ] [ VIRT MEM : 8.577812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.574633 s ] [ CPU TIME: 2757.752936 s ] <<<<< ..
* Number of generators 43689
.. >>>>> [ RES MEM : 1.635784 GB ] [ VIRT MEM : 8.577812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.575099 s ] [ CPU TIME: 2757.786835 s ] <<<<< ..
* Number of selectors 43689
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.0620334806321
* PT2 Energy denominator -153.9416429975976
.. >>>>> [ RES MEM : 1.644840 GB ] [ VIRT MEM : 8.585407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.605526 s ] [ CPU TIME: 2759.971403 s ] <<<<< ..
* Number of generators 11711
.. >>>>> [ RES MEM : 1.644840 GB ] [ VIRT MEM : 8.585407 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41.605834 s ] [ CPU TIME: 2759.994359 s ] <<<<< ..
* Number of selectors 11711
* Number of comb teeth 98
* pt2_n_tasks_max 2
* Number of tasks 11989
* Number of fragmented tasks 278
* Number of threads for PT2 72
* Memory (Gb) 0.5000244713202119
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1988683156 0.103E-02 0.5840407119 0.0344933223 6.4003
12 -154.1982557077 0.216E-03 0.5810424262 0.0343677820 7.7238
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.068920 GB ] [ VIRT MEM : 8.886536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.129547 s ] [ CPU TIME: 3353.592385 s ] <<<<< ..
* Number of generators 32068
.. >>>>> [ RES MEM : 2.068920 GB ] [ VIRT MEM : 8.886536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 50.129905 s ] [ CPU TIME: 3353.618805 s ] <<<<< ..
* Number of selectors 32068
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 36887
* Number of fragmented tasks 4035
* Number of threads for PT2 72
* Memory (Gb) 0.5011076866090298
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0800832429 0.867E-03 0.5827610641 0.0354032886 4.5413
6 -154.0790002945 0.664E-03 0.5782058125 0.0351311639 5.9543
8 -154.0787031331 0.535E-03 0.5771610635 0.0350461218 7.0883
11 -154.0787550386 0.411E-03 0.5775673795 0.0350603856 8.1582
14 -154.0790210018 0.360E-03 0.5788594688 0.0351242780 9.6319
19 -154.0790158801 0.276E-03 0.5787692390 0.0351301048 11.3014
22 -154.0790974751 0.251E-03 0.5790433770 0.0351540317 12.7024
27 -154.0790619934 0.201E-03 0.5787315002 0.0351509731 14.0763
========== ================= =========== =============== =============== =================
n_d = 63667
Using pt2-matching weight in selection
# PT2 weight 1.082011 0.9242049
# Total weight 1.082011 1.832545
.. >>>>> [ RES MEM : 2.074280 GB ] [ VIRT MEM : 8.890232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.468020 s ] [ CPU TIME: 4368.259495 s ] <<<<< ..
* Number of generators 43689
.. >>>>> [ RES MEM : 2.074280 GB ] [ VIRT MEM : 8.890232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.468405 s ] [ CPU TIME: 4368.288236 s ] <<<<< ..
* Number of selectors 43689
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.093122 0.9148110
# Total weight 1.093122 1.813919
* Correlation ratio 0.7591076585448389
Summary at N_det = 45020
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.06203348 -153.94164300
# Excit. (au) 0.00000000 0.12039048
# Excit. (eV) 0.00000000 3.27599319
# PT2 -0.13649485 0.00015758 -0.13741900 0.00020135
# rPT2 -0.13195084 0.00015233 -0.13275261 0.00019451
#
# E+PT2 -154.19852833 0.00015758 -154.07906199 0.00020135
# E+rPT2 -154.19398432 0.00015233 -154.07439561 0.00019451
# Excit. (au) 0.00000000 0.00022285 0.11946634 0.00025568
# Excit. (eV) 0.00000000 0.00606403 3.25084593 0.00695746
# ============ ============================= =============================
N_det = 45020
N_states = 2
N_sop = 5979
* State 1
< S^2 > = -1.346077348109441E-012
E = -154.062033480632
Variance = 0.582104396871443
PT norm = 0.185572608924144
PT2 = -0.136494851729512
rPT2 = -0.131950835322852
E+PT2 = -154.198528332362 +/- 1.575780979529714E-004
E+rPT2 = -154.193984315955 +/- 1.523322044020006E-004
* State 2
< S^2 > = 5.728878070959645E-012
E = -153.941642997598
Variance = 0.578731500225329
PT norm = 0.187485927767425
PT2 = -0.137418995812598
rPT2 = -0.132752612307004
E+PT2 = -154.079061993410 +/- 2.013513000521476E-004
E+rPT2 = -154.074395609905 +/- 1.945139455813399E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.120390483034441 3.27599318568884
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.119466338951355 3.25084593449027
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.119588706050280 3.25417571415495
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.129788242773
Vee = 149.107095557767
Vecp = 0.000000000000000E+000
T = 154.122087424333
State 2
---------
Vnn = 98.8385717800406
Ven = -555.268581677725
Vee = 148.516839164635
Vecp = 0.000000000000000E+000
T = 153.971527735452
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1961 -154.20603470
-0.2640 -154.20578808
-0.3380 -154.20509079
-0.4906 -154.21954908
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1901 -154.08433503 0.12169967 3.31161797
-0.2590 -154.08549044 0.12029765 3.27346696
-0.3418 -154.08453324 0.12055755 3.28053941
-0.4994 -154.08389409 0.13565500 3.69136200
=========== =================== =================== ===================
* Number of unique beta determinants 16134
* Number of unique alpha determinants 16134
.. >>>>> [ RES MEM : 2.074757 GB ] [ VIRT MEM : 8.878704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.251256 s ] [ CPU TIME: 4424.349536 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 108703
* Number of threads for diagonalization 72
* Memory(Gb) 0.1919491998851299
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0620334950 0.000000 0.121E-01 -153.9416451742 0.000001 0.121E-01
2 -154.1018826440 0.000001 0.569E-03 -153.9800926717 0.000002 0.557E-03
3 -154.1030959422 0.000000 0.920E-04 -153.9812188827 0.000000 0.114E-03
4 -154.1031950164 0.000000 0.134E-04 -153.9813073367 0.000000 0.140E-04
5 -154.1032110571 0.000000 0.136E-05 -153.9813230813 0.000000 0.930E-06
6 -154.1032131268 0.000000 0.141E-06 -153.9813248723 0.000000 0.114E-06
7 -154.1032134070 0.000000 0.160E-07 -153.9813251175 0.000000 0.196E-07
8 -154.1032134437 0.000000 0.176E-08 -153.9813251606 0.000000 0.366E-08
9 -154.1032134484 0.000000 0.226E-09 -153.9813251689 0.000000 0.616E-09
10 -154.1032134490 0.000000 0.269E-10 -153.9813251703 0.000000 0.109E-09
11 -154.1032134491 0.000000 0.295E-11 -153.9813251705 0.000000 0.146E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.197567 GB ] [ VIRT MEM : 9.015968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.366888 s ] [ CPU TIME: 5001.976714 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.139355 GB ] [ VIRT MEM : 8.942719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 73.374837 s ] [ CPU TIME: 5002.548336 s ] <<<<< ..
* Energy of state 1 -154.1032134490666
* S^2 of state 1 0.8365504013790907E-12
* Energy of state 2 -153.9813251705475
* S^2 of state 2 0.2825573497909411E-10
* Saved determinants 108703
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.093122 0.9148110
# Total weight 1.093122 1.809524
.. >>>>> [ RES MEM : 2.094193 GB ] [ VIRT MEM : 8.893887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.176056 s ] [ CPU TIME: 5057.207448 s ] <<<<< ..
* Number of generators 106550
.. >>>>> [ RES MEM : 2.094193 GB ] [ VIRT MEM : 8.893887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.176598 s ] [ CPU TIME: 5057.247158 s ] <<<<< ..
* Number of selectors 106550
* Number of comb teeth 100
* pt2_n_tasks_max 11
* PT2 Energy denominator -154.1032134490666
* PT2 Energy denominator -153.9813251705475
.. >>>>> [ RES MEM : 2.102081 GB ] [ VIRT MEM : 8.901436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.262070 s ] [ CPU TIME: 5063.371394 s ] <<<<< ..
* Number of generators 30780
.. >>>>> [ RES MEM : 2.102081 GB ] [ VIRT MEM : 8.901436 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.262422 s ] [ CPU TIME: 5063.397453 s ] <<<<< ..
* Number of selectors 30780
* Number of comb teeth 100
* pt2_n_tasks_max 4
* Number of tasks 34700
* Number of fragmented tasks 3286
* Number of threads for PT2 72
* Memory (Gb) 1.197708765417338
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1999682128 0.129E-02 0.4487860338 0.0224024257 6.2145
7 -154.2002383289 0.639E-03 0.4507890778 0.0224249676 7.3332
9 -154.2000710097 0.613E-03 0.4490177588 0.0224270425 8.9514
13 -154.2000043699 0.416E-03 0.4480407216 0.0224362259 9.9982
17 -154.2003356731 0.383E-03 0.4500889574 0.0224942978 11.1264
19 -154.2003373934 0.352E-03 0.4503140537 0.0224864824 12.2255
23 -154.2002170664 0.326E-03 0.4500638878 0.0224486368 13.2472
27 -154.2001557772 0.262E-03 0.4500693680 0.0224237304 14.5613
30 -154.2002723869 0.240E-03 0.4509131412 0.0224388968 15.9182
33 -154.2002176460 0.210E-03 0.4505015278 0.0224338972 16.9444
37 -154.2002137091 0.195E-03 0.4505087544 0.0224317430 18.0484
42 -154.2002286555 0.169E-03 0.4504958885 0.0224381198 19.2899
44 -154.2001993414 0.147E-03 0.4501990891 0.0224379939 21.5458
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.741257 GB ] [ VIRT MEM : 9.305550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.163561 s ] [ CPU TIME: 6590.335447 s ] <<<<< ..
* Number of generators 75936
.. >>>>> [ RES MEM : 2.741257 GB ] [ VIRT MEM : 9.305550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.164042 s ] [ CPU TIME: 6590.369811 s ] <<<<< ..
* Number of selectors 75936
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 84276
* Number of fragmented tasks 5694
* Number of threads for PT2 72
* Memory (Gb) 1.200094665288925
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0785759030 0.250E-03 0.4461393798 0.0227354987 6.6845
4 -154.0793589388 0.774E-03 0.4494009258 0.0229233690 9.1968
8 -154.0795987454 0.694E-03 0.4511717959 0.0229396845 10.9416
9 -154.0799183185 0.696E-03 0.4527538823 0.0230011750 13.1498
14 -154.0797838896 0.419E-03 0.4520310729 0.0229785492 16.9899
20 -154.0798593288 0.375E-03 0.4531225543 0.0229631961 18.9817
25 -154.0797565008 0.316E-03 0.4525953412 0.0229413773 20.8951
28 -154.0796791041 0.289E-03 0.4521524277 0.0229285135 22.4767
30 -154.0797602499 0.275E-03 0.4525315541 0.0229454218 23.7470
35 -154.0798401776 0.218E-03 0.4532269339 0.0229534249 27.2497
42 -154.0799620675 0.177E-03 0.4538823922 0.0229778418 28.4559
48 -154.0800229749 0.171E-03 0.4540576847 0.0229958158 30.5442
54 -154.0799269824 0.160E-03 0.4536450564 0.0229724367 32.7709
========== ================= =========== =============== =============== =================
n_d = 153729
Using pt2-matching weight in selection
# PT2 weight 1.093122 0.9148110
# Total weight 1.093122 1.809524
.. >>>>> [ RES MEM : 2.735485 GB ] [ VIRT MEM : 9.291073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.557596 s ] [ CPU TIME: 8961.421524 s ] <<<<< ..
* Number of generators 106550
.. >>>>> [ RES MEM : 2.735485 GB ] [ VIRT MEM : 9.291073 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 130.558154 s ] [ CPU TIME: 8961.461720 s ] <<<<< ..
* Number of selectors 106550
* Number of comb teeth 100
* pt2_n_tasks_max 11
Using pt2-matching weight in selection
# PT2 weight 1.018844 0.9815043
# Total weight 1.018844 1.941446
* Correlation ratio 0.8281225917549649
Summary at N_det = 108703
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.10321345 -153.98132517
# Excit. (au) 0.00000000 0.12188828
# Excit. (eV) 0.00000000 3.31675029
# PT2 -0.09697560 0.00014244 -0.09860181 0.00015986
# rPT2 -0.09484810 0.00013931 -0.09638755 0.00015627
#
# E+PT2 -154.20018905 0.00014244 -154.07992698 0.00015986
# E+rPT2 -154.19806155 0.00013931 -154.07771273 0.00015627
# Excit. (au) 0.00000000 0.00020144 0.12026207 0.00021411
# Excit. (eV) 0.00000000 0.00548148 3.27249882 0.00582628
# ============ ============================= =============================
N_det = 108703
N_states = 2
N_sop = 13263
* State 1
< S^2 > = 8.365504013790907E-013
E = -154.103213449067
Variance = 0.450321334767418
PT norm = 0.149768484699278
PT2 = -9.697560103426203E-002
rPT2 = -9.484810130706703E-002
E+PT2 = -154.200189050101 +/- 1.424398893500211E-004
E+rPT2 = -154.198061550374 +/- 1.393149710973692E-004
* State 2
< S^2 > = 2.825573497909411E-011
E = -153.981325170548
Variance = 0.453645056409550
PT norm = 0.151566608152358
PT2 = -9.860181187495617E-002
rPT2 = -9.638755487134987E-002
E+PT2 = -154.079926982422 +/- 1.598582655687052E-004
E+rPT2 = -154.077712725419 +/- 1.562683996485054E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.121888278519123 3.31675029271007
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.120262067678429 3.27249882450154
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.120348824954846 3.27485961116165
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.125196467173
Vee = 149.037353983558
Vecp = 0.000000000000000E+000
T = 154.146057254508
State 2
---------
Vnn = 98.8385717800406
Ven = -555.328625558791
Vee = 148.491926999899
Vecp = 0.000000000000000E+000
T = 154.016801608304
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1320 -154.20848445
-0.1961 -154.20711729
-0.2640 -154.20660677
-0.3380 -154.20595707
-0.4906 -154.21586966
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1328 -154.08650492 0.12197953 3.31923328
-0.1901 -154.08534036 0.12177692 3.31372017
-0.2590 -154.08566898 0.12093779 3.29088607
-0.3418 -154.08499185 0.12096523 3.29163275
-0.4994 -154.08438685 0.13148282 3.57783112
=========== =================== =================== ===================
* Number of unique beta determinants 34160
* Number of unique alpha determinants 34160
.. >>>>> [ RES MEM : 2.810455 GB ] [ VIRT MEM : 9.365322 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.651740 s ] [ CPU TIME: 9109.603792 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 262435
* Number of threads for diagonalization 72
* Memory(Gb) 0.4490806944668293
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1032134514 0.000000 0.495E-02 -153.9813252052 0.000000 0.527E-02
2 -154.1200218523 0.000001 0.653E-03 -153.9989394055 0.000001 0.378E-03
3 -154.1207595746 0.000000 0.128E-03 -153.9995691595 0.000000 0.100E-03
4 -154.1209225393 0.000000 0.245E-04 -153.9996567965 0.000000 0.115E-04
5 -154.1209632419 0.000000 0.299E-05 -153.9996729424 0.000000 0.882E-06
6 -154.1209687573 0.000000 0.404E-06 -153.9996747705 0.000000 0.116E-06
7 -154.1209695304 0.000000 0.670E-07 -153.9996750224 0.000000 0.174E-07
8 -154.1209696602 0.000000 0.106E-07 -153.9996750595 0.000000 0.241E-08
9 -154.1209696841 0.000000 0.121E-08 -153.9996750652 0.000000 0.404E-09
10 -154.1209696871 0.000000 0.155E-09 -153.9996750661 0.000000 0.647E-10
11 -154.1209696875 0.000000 0.180E-10 -153.9996750663 0.000000 0.119E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.269608 GB ] [ VIRT MEM : 9.865730 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.997624 s ] [ CPU TIME: 10470.634074 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.128906 GB ] [ VIRT MEM : 9.688965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 152.030565 s ] [ CPU TIME: 10473.001324 s ] <<<<< ..
* Energy of state 1 -154.1209696875337
* S^2 of state 1 0.1332830833629934E-10
* Energy of state 2 -153.9996750662602
* S^2 of state 2 0.7433921650122726E-12
* Saved determinants 262435
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.018844 0.9815043
# Total weight 1.018844 1.929402
.. >>>>> [ RES MEM : 2.977402 GB ] [ VIRT MEM : 9.529762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.200492 s ] [ CPU TIME: 10559.444228 s ] <<<<< ..
* Number of generators 258062
.. >>>>> [ RES MEM : 2.977402 GB ] [ VIRT MEM : 9.529762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.201408 s ] [ CPU TIME: 10559.510705 s ] <<<<< ..
* Number of selectors 258062
* Number of comb teeth 100
* pt2_n_tasks_max 26
* PT2 Energy denominator -154.1209696875337
* PT2 Energy denominator -153.9996750662602
.. >>>>> [ RES MEM : 3.053761 GB ] [ VIRT MEM : 9.607349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.391997 s ] [ CPU TIME: 10573.196784 s ] <<<<< ..
* Number of generators 79257
.. >>>>> [ RES MEM : 3.053761 GB ] [ VIRT MEM : 9.607349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.392476 s ] [ CPU TIME: 10573.233185 s ] <<<<< ..
* Number of selectors 79257
* Number of comb teeth 100
* pt2_n_tasks_max 8
* Number of tasks 85145
* Number of fragmented tasks 3890
* Number of threads for PT2 72
* Memory (Gb) 2.882020877264440
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2020079531 0.419E-03 0.3959399226 0.0177274418 8.1360
5 -154.2019590758 0.609E-03 0.3959274283 0.0177006636 10.9381
7 -154.2022995982 0.432E-03 0.3978560205 0.0177599843 12.4190
9 -154.2020294980 0.366E-03 0.3960158786 0.0177249813 14.1120
12 -154.2020111824 0.211E-03 0.3951981084 0.0177446136 15.1410
14 -154.2020525669 0.176E-03 0.3954376085 0.0177527361 16.4380
18 -154.2019739157 0.172E-03 0.3948856503 0.0177428761 18.0290
19 -154.2019342810 0.168E-03 0.3947542729 0.0177320320 19.0990
24 -154.2018722627 0.151E-03 0.3944619678 0.0177188506 20.7548
27 -154.2018643109 0.162E-03 0.3943786829 0.0177188974 24.0098
30 -154.2019218080 0.162E-03 0.3948068426 0.0177274810 26.9536
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.559059 GB ] [ VIRT MEM : 9.688625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.931730 s ] [ CPU TIME: 12488.668703 s ] <<<<< ..
* Number of generators 179074
.. >>>>> [ RES MEM : 3.559059 GB ] [ VIRT MEM : 9.688625 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.932452 s ] [ CPU TIME: 12488.720320 s ] <<<<< ..
* Number of selectors 179074
* Number of comb teeth 100
* pt2_n_tasks_max 18
* Number of tasks 205399
* Number of fragmented tasks 6633
* Number of threads for PT2 72
* Memory (Gb) 2.887339368388057
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0826108931 0.208E-02 0.4033884039 0.0181303386 13.8117
4 -154.0825312543 0.143E-02 0.4035994208 0.0180929509 15.6105
5 -154.0822296919 0.113E-02 0.4021704023 0.0180334930 17.1460
7 -154.0824906401 0.770E-03 0.4034196619 0.0180899349 20.1210
9 -154.0819743029 0.755E-03 0.4004460055 0.0180089391 21.8330
11 -154.0819633475 0.582E-03 0.3996817727 0.0180346052 26.4848
15 -154.0817112585 0.430E-03 0.3984136064 0.0179825838 28.0940
18 -154.0814703244 0.426E-03 0.3972111860 0.0179331014 29.2152
19 -154.0814179903 0.401E-03 0.3969197922 0.0179257408 30.3750
20 -154.0814166106 0.381E-03 0.3968801786 0.0179266954 32.0071
24 -154.0813911535 0.324E-03 0.3972462026 0.0179012919 34.9231
27 -154.0812496689 0.308E-03 0.3963524152 0.0178790691 36.3150
28 -154.0812853142 0.299E-03 0.3964138472 0.0178899330 37.5211
30 -154.0813514029 0.286E-03 0.3964313197 0.0179161263 40.5380
34 -154.0813128852 0.258E-03 0.3960724302 0.0179154001 43.4690
39 -154.0814201274 0.211E-03 0.3965872413 0.0179390163 44.4817
41 -154.0814715017 0.215E-03 0.3968679083 0.0179491963 46.2752
43 -154.0814428169 0.207E-03 0.3967895346 0.0179409777 48.9840
47 -154.0814716398 0.190E-03 0.3968397535 0.0179505419 51.7270
52 -154.0814392346 0.172E-03 0.3968396491 0.0179372193 52.7279
54 -154.0814555133 0.164E-03 0.3970407257 0.0179360715 54.0030
62 -154.0815043232 0.150E-03 0.3974469361 0.0179402098 57.0532
65 -154.0815131912 0.141E-03 0.3974772293 0.0179432935 58.0650
74 -154.0814875221 0.122E-03 0.3974031214 0.0179361115 60.3585
78 -154.0814974488 0.122E-03 0.3973910563 0.0179398067 61.7698
84 -154.0814571745 0.114E-03 0.3972704209 0.0179280653 64.6693
========== ================= =========== =============== =============== =================
n_d = 371139
Using pt2-matching weight in selection
# PT2 weight 1.018844 0.9815043
# Total weight 1.018844 1.929402
.. >>>>> [ RES MEM : 4.105137 GB ] [ VIRT MEM : 10.159950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.680750 s ] [ CPU TIME: 17149.752500 s ] <<<<< ..
* Number of generators 258062
.. >>>>> [ RES MEM : 4.105137 GB ] [ VIRT MEM : 10.159950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.681634 s ] [ CPU TIME: 17149.815667 s ] <<<<< ..
* Number of selectors 258062
* Number of comb teeth 100
* pt2_n_tasks_max 26
Using pt2-matching weight in selection
# PT2 weight 0.9377022 1.066437
# Total weight 0.9377022 2.096359
* Correlation ratio 0.8564963782131954
Summary at N_det = 262435
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12096969 -153.99967507
# Excit. (au) 0.00000000 0.12129462
# Excit. (eV) 0.00000000 3.30059605
# PT2 -0.08095212 0.00016242 -0.08178211 0.00011449
# rPT2 -0.07954204 0.00015959 -0.08034174 0.00011247
#
# E+PT2 -154.20192181 0.00016242 -154.08145717 0.00011449
# E+rPT2 -154.20051173 0.00015959 -154.08001680 0.00011247
# Excit. (au) 0.00000000 0.00022969 0.12046463 0.00019871
# Excit. (eV) 0.00000000 0.00625020 3.27801092 0.00540722
# ============ ============================= =============================
N_det = 262435
N_states = 2
N_sop = 27259
* State 1
< S^2 > = 1.332830833629934E-011
E = -154.120969687534
Variance = 0.394806842551595
PT norm = 0.133144586751203
PT2 = -8.095212048549169E-002
rPT2 = -7.954204047575596E-002
E+PT2 = -154.201921808019 +/- 1.624156596807080E-004
E+rPT2 = -154.200511728009 +/- 1.595865914165252E-004
* State 2
< S^2 > = 7.433921650122726E-013
E = -153.999675066260
Variance = 0.397270420889467
PT norm = 0.133895725371060
PT2 = -8.178210820618997E-002
rPT2 = -8.034173631344511E-002
E+PT2 = -154.081457174466 +/- 1.144876390304045E-004
E+rPT2 = -154.080016802574 +/- 1.124712471698480E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.121294621273478 3.30059604992984
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.120464633552780 3.27801092485450
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.120494925435793 3.27883520929819
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.098172734157
Vee = 148.980031218249
Vecp = 0.000000000000000E+000
T = 154.158600048334
State 2
---------
Vnn = 98.8385717800406
Ven = -555.314917418733
Vee = 148.442584089940
Vecp = 0.000000000000000E+000
T = 154.034086482492
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0948 -154.21324473
-0.1320 -154.20995947
-0.1961 -154.20821853
-0.2640 -154.20751524
-0.3380 -154.20683254
-0.4906 -154.21433568
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0964 -154.09155336 0.12169137 3.31139209
-0.1328 -154.08815677 0.12180270 3.31442161
-0.1901 -154.08653426 0.12168427 3.31119883
-0.2590 -154.08639699 0.12111825 3.29579669
-0.3418 -154.08570755 0.12112499 3.29598021
-0.4994 -154.08503944 0.12929624 3.51833139
=========== =================== =================== ===================
* Number of unique beta determinants 62727
* Number of unique alpha determinants 62727
.. >>>>> [ RES MEM : 4.039543 GB ] [ VIRT MEM : 10.060051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 254.429067 s ] [ CPU TIME: 17486.463276 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 551420
* Number of threads for diagonalization 72
* Memory(Gb) 0.9167249202728271
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1181887928 0.000004 0.387E-02 -153.7951677272 0.101377 0.123E+00
2 -154.1278832538 0.000001 0.522E-03 -153.9881950169 0.011320 0.136E-01
3 -154.1286495439 0.000000 0.741E-04 -154.0050705793 0.001864 0.140E-02
4 -154.1288044867 0.000001 0.157E-04 -154.0071403378 0.000865 0.153E-03
5 -154.1288455316 0.000000 0.382E-05 -154.0073983742 0.000554 0.391E-04
6 -154.1288560097 0.000000 0.792E-06 -154.0074377290 0.000583 0.124E-04
7 -154.1288577045 0.000000 0.135E-06 -154.0074344039 0.000348 0.313E-04
8 -154.1288579811 0.000000 0.197E-07 -154.0074284244 0.000060 0.722E-05
9 -154.1288580261 0.000000 0.312E-08 -154.0074326898 0.000004 0.101E-05
10 -154.1288580332 0.000000 0.417E-09 -154.0074342030 0.000000 0.132E-06
11 -154.1288580343 0.000000 0.598E-10 -154.0074344639 0.000000 0.234E-07
12 -154.1288580344 -0.000000 0.811E-11 -154.0074345103 0.000000 0.461E-08
13 -154.1288580344 -0.000000 0.108E-11 -154.0074345198 0.000000 0.106E-08
14 -154.1288580344 -0.000000 0.132E-12 -154.0074345220 0.000000 0.226E-09
1 -154.1288580344 0.000000 0.132E-12 -154.0074345220 0.000000 0.226E-09
2 -154.1288580344 0.000000 0.282E-13 -154.0074345225 0.000000 0.736E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.753082 GB ] [ VIRT MEM : 10.775028 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 319.263470 s ] [ CPU TIME: 21890.107925 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.136833 GB ] [ VIRT MEM : 10.158318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 319.340003 s ] [ CPU TIME: 21895.605172 s ] <<<<< ..
* Energy of state 1 -154.1288580344096
* S^2 of state 1 0.2551050188349914E-13
* Energy of state 2 -154.0074345224600
* S^2 of state 2 0.4976049297448878E-09
* Saved determinants 551420
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9377022 1.066437
# Total weight 0.9377022 2.082598
.. >>>>> [ RES MEM : 4.042370 GB ] [ VIRT MEM : 10.058685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327.725344 s ] [ CPU TIME: 22026.898600 s ] <<<<< ..
* Number of generators 540616
.. >>>>> [ RES MEM : 4.042370 GB ] [ VIRT MEM : 10.058685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327.726896 s ] [ CPU TIME: 22027.009156 s ] <<<<< ..
* Number of selectors 540616
* Number of comb teeth 100
* pt2_n_tasks_max 55
* PT2 Energy denominator -154.1288580344096
* PT2 Energy denominator -154.0074345224600
.. >>>>> [ RES MEM : 4.106598 GB ] [ VIRT MEM : 10.128803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.257988 s ] [ CPU TIME: 22064.621963 s ] <<<<< ..
* Number of generators 164254
.. >>>>> [ RES MEM : 4.106598 GB ] [ VIRT MEM : 10.128803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.258661 s ] [ CPU TIME: 22064.671558 s ] <<<<< ..
* Number of selectors 164254
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 181235
* Number of fragmented tasks 4200
* Number of threads for PT2 72
* Memory (Gb) 6.047939988151192
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2027809834 0.852E-03 0.3682079530 0.0158190940 13.8611
4 -154.2031941080 0.662E-03 0.3715867760 0.0158544707 15.6325
6 -154.2027866603 0.522E-03 0.3696220722 0.0157568826 18.7980
7 -154.2031835995 0.622E-03 0.3720257549 0.0158160920 20.8910
8 -154.2037291926 0.761E-03 0.3745895738 0.0159345105 21.9530
9 -154.2037798926 0.663E-03 0.3746355227 0.0159519358 23.9060
12 -154.2039925466 0.539E-03 0.3754568011 0.0160061875 25.0699
14 -154.2037020676 0.533E-03 0.3743713225 0.0159310360 28.4210
17 -154.2038303753 0.454E-03 0.3750408600 0.0159552372 29.4843
20 -154.2037543731 0.448E-03 0.3746458272 0.0159359601 31.2050
22 -154.2036730356 0.408E-03 0.3740228929 0.0159265412 32.7172
25 -154.2036539080 0.372E-03 0.3742547723 0.0159111936 34.4100
28 -154.2035935861 0.331E-03 0.3738418659 0.0159028569 36.5648
30 -154.2036733599 0.310E-03 0.3741717493 0.0159223984 37.8218
33 -154.2035693947 0.280E-03 0.3734259417 0.0159108601 40.0503
34 -154.2034834298 0.285E-03 0.3729828334 0.0158933730 41.2080
37 -154.2036467982 0.276E-03 0.3739828917 0.0159188813 42.4780
40 -154.2037523158 0.268E-03 0.3745476163 0.0159412461 44.0394
47 -154.2036806843 0.245E-03 0.3741704295 0.0159266470 46.0131
49 -154.2037148505 0.246E-03 0.3743809673 0.0159323886 48.0980
53 -154.2037158987 0.223E-03 0.3743073907 0.0159351460 49.2469
60 -154.2035967502 0.197E-03 0.3737058306 0.0159099964 50.3280
63 -154.2035729015 0.190E-03 0.3735557158 0.0159057760 53.0161
74 -154.2036537590 0.168E-03 0.3739470125 0.0159227277 54.3620
77 -154.2036380237 0.162E-03 0.3738984723 0.0159179521 56.1360
80 -154.2036007698 0.161E-03 0.3736228859 0.0159127467 57.7681
86 -154.2036119771 0.160E-03 0.3737046520 0.0159137574 58.8490
87 -154.2036181514 0.158E-03 0.3736902859 0.0159163733 60.7132
97 -154.2036579944 0.152E-03 0.3740475481 0.0159183833 62.4165
104 -154.2036559034 0.143E-03 0.3739294751 0.0159212438 64.4470
114 -154.2037323302 0.137E-03 0.3744256698 0.0159324609 65.4972
122 -154.2037041828 0.129E-03 0.3742402455 0.0159281600 66.5960
123 -154.2037066776 0.128E-03 0.3742731323 0.0159280151 67.7061
125 -154.2036997924 0.124E-03 0.3741904281 0.0159279679 69.0328
128 -154.2036915799 0.121E-03 0.3741892064 0.0159247466 70.0408
136 -154.2036296159 0.117E-03 0.3738986176 0.0159102161 71.4546
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.387482 GB ] [ VIRT MEM : 10.428780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 401.569158 s ] [ CPU TIME: 27235.976555 s ] <<<<< ..
* Number of generators 377225
.. >>>>> [ RES MEM : 4.387482 GB ] [ VIRT MEM : 10.428780 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 401.570335 s ] [ CPU TIME: 27236.060461 s ] <<<<< ..
* Number of selectors 377225
* Number of comb teeth 100
* pt2_n_tasks_max 38
* Number of tasks 427219
* Number of fragmented tasks 7010
* Number of threads for PT2 72
* Memory (Gb) 6.059274687431753
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0826238246 0.633E-03 0.3744570935 0.0160089399 30.3738
5 -154.0824333260 0.368E-03 0.3747246133 0.0159352905 32.3788
7 -154.0822688998 0.534E-03 0.3735475283 0.0159179501 33.9648
8 -154.0819253629 0.605E-03 0.3720436514 0.0158338367 37.3308
10 -154.0821379981 0.481E-03 0.3741713395 0.0158354149 40.8080
12 -154.0821385993 0.446E-03 0.3740390367 0.0158378950 42.6768
13 -154.0820443852 0.421E-03 0.3733257574 0.0158254597 43.8308
14 -154.0820276763 0.389E-03 0.3734244507 0.0158179683 45.2769
15 -154.0821978325 0.400E-03 0.3744224685 0.0158482301 49.1969
19 -154.0823083089 0.373E-03 0.3753087493 0.0158560393 53.7608
20 -154.0824256072 0.373E-03 0.3755581114 0.0158919258 55.6873
24 -154.0823272510 0.325E-03 0.3750552026 0.0158655259 60.5138
28 -154.0822960146 0.283E-03 0.3748081305 0.0158599221 62.5088
29 -154.0822880622 0.273E-03 0.3747390884 0.0158590336 67.4148
32 -154.0823405812 0.251E-03 0.3746807620 0.0158812986 69.0780
34 -154.0823623102 0.229E-03 0.3746819160 0.0158895786 71.4638
36 -154.0822648247 0.224E-03 0.3740263507 0.0158770558 74.2510
40 -154.0821745850 0.216E-03 0.3735873413 0.0158582143 76.7441
42 -154.0821016215 0.209E-03 0.3732847000 0.0158401241 80.8058
47 -154.0821781586 0.212E-03 0.3735381279 0.0158608066 84.5961
48 -154.0822002957 0.209E-03 0.3735990840 0.0158669901 87.2178
53 -154.0821830978 0.193E-03 0.3735192571 0.0158631875 88.7798
54 -154.0821683614 0.190E-03 0.3734252359 0.0158605107 90.2338
55 -154.0822427370 0.186E-03 0.3739552121 0.0158703662 93.7748
69 -154.0821603573 0.155E-03 0.3734009843 0.0158572667 95.2398
70 -154.0821679922 0.153E-03 0.3734725654 0.0158577082 98.9256
76 -154.0820771882 0.152E-03 0.3727408125 0.0158488884 100.8450
80 -154.0820749694 0.152E-03 0.3727591620 0.0158481400 104.1381
85 -154.0820318972 0.146E-03 0.3724405288 0.0158435893 105.2158
86 -154.0820410746 0.145E-03 0.3724752324 0.0158457134 108.8889
94 -154.0820143884 0.143E-03 0.3722930872 0.0158418774 110.2068
96 -154.0819909817 0.142E-03 0.3721617639 0.0158378435 112.2628
103 -154.0820060445 0.140E-03 0.3722793181 0.0158399519 114.0531
105 -154.0819941102 0.138E-03 0.3722545678 0.0158361581 115.9493
111 -154.0819882355 0.131E-03 0.3722710987 0.0158332701 118.0066
113 -154.0819911118 0.129E-03 0.3722908354 0.0158337141 123.3086
========== ================= =========== =============== =============== =================
n_d = 779825
Using pt2-matching weight in selection
# PT2 weight 0.9377022 1.066437
# Total weight 0.9377022 2.082598
.. >>>>> [ RES MEM : 4.536415 GB ] [ VIRT MEM : 10.384357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.165864 s ] [ CPU TIME: 36141.191193 s ] <<<<< ..
* Number of generators 540616
.. >>>>> [ RES MEM : 4.536415 GB ] [ VIRT MEM : 10.384357 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 527.167395 s ] [ CPU TIME: 36141.301935 s ] <<<<< ..
* Number of selectors 540616
* Number of comb teeth 100
* pt2_n_tasks_max 55
Using pt2-matching weight in selection
# PT2 weight 0.9527319 1.049613
# Total weight 0.9527319 2.049744
* Correlation ratio 0.8676824253395585
Summary at N_det = 551420
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12885803 -154.00743452
# Excit. (au) 0.00000000 0.12142351
# Excit. (eV) 0.00000000 3.30410335
# PT2 -0.07477011 0.00011567 -0.07462433 0.00012391
# rPT2 -0.07359920 0.00011386 -0.07346003 0.00012198
#
# E+PT2 -154.20362814 0.00011567 -154.08205885 0.00012391
# E+rPT2 -154.20245723 0.00011386 -154.08089455 0.00012198
# Excit. (au) 0.00000000 0.00016358 0.12156929 0.00016951
# Excit. (eV) 0.00000000 0.00445119 3.30807015 0.00461250
# ============ ============================= =============================
N_det = 551420
N_states = 2
N_sop = 45369
* State 1
< S^2 > = 2.551050188349914E-014
E = -154.128858034410
Variance = 0.373905746293549
PT norm = 0.126132075306427
PT2 = -7.477010765351834E-002
rPT2 = -7.359919593464227E-002
E+PT2 = -154.203628142063 +/- 1.156672786334113E-004
E+rPT2 = -154.202457230344 +/- 1.138559107446559E-004
* State 2
< S^2 > = 4.976049297448878E-010
E = -154.007434522460
Variance = 0.372586756483511
PT norm = 0.125894603416516
PT2 = -7.462433046209103E-002
rPT2 = -7.346002931456698E-002
E+PT2 = -154.082058852922 +/- 1.239090297944126E-004
E+rPT2 = -154.080894551775 +/- 1.219757806156945E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.121423511949615 3.30410334524158
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.121569289141042 3.30807014621876
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.121562678569688 3.30789026333962
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.087046876166
Vee = 148.951629882110
Vecp = 0.000000000000000E+000
T = 154.167987179606
State 2
---------
Vnn = 98.8385717800406
Ven = -555.326031157154
Vee = 148.430282451935
Vecp = 0.000000000000000E+000
T = 154.049742402718
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0795 -154.22655132
-0.0948 -154.21667506
-0.1320 -154.21176769
-0.1961 -154.20947663
-0.2640 -154.20855584
-0.3380 -154.20779364
-0.4906 -154.21385699
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0803 -154.09026424 0.13628707 3.70856156
-0.0964 -154.09118603 0.12548903 3.41473175
-0.1328 -154.08868166 0.12308603 3.34934288
-0.1901 -154.08711541 0.12236122 3.32961973
-0.2590 -154.08683465 0.12172119 3.31220366
-0.3418 -154.08616945 0.12162418 3.30956394
-0.4994 -154.08550047 0.12835652 3.49276004
=========== =================== =================== ===================
* Number of unique beta determinants 131599
* Number of unique alpha determinants 131599
.. >>>>> [ RES MEM : 4.031391 GB ] [ VIRT MEM : 9.871475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 541.689879 s ] [ CPU TIME: 37158.749946 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1331324
* Number of threads for diagonalization 72
* Memory(Gb) 2.154494792222977
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1288580423 0.000000 0.212E-02 -154.0074345242 0.000000 0.182E-02
2 -154.1363290245 0.000001 0.356E-03 -154.0139719811 0.000000 0.240E-03
3 -154.1366017578 0.000000 0.505E-04 -154.0141628296 0.000000 0.352E-04
4 -154.1366875483 0.000000 0.124E-04 -154.0142076169 0.000000 0.336E-05
5 -154.1367258760 0.000000 0.360E-05 -154.0142151181 0.000000 0.672E-06
6 -154.1367357716 0.000000 0.893E-06 -154.0142164825 0.000000 0.107E-06
7 -154.1367378343 0.000000 0.200E-06 -154.0142167714 0.000000 0.306E-07
8 -154.1367382855 0.000000 0.500E-07 -154.0142168330 0.000000 0.609E-08
9 -154.1367383951 0.000000 0.853E-08 -154.0142168459 0.000000 0.143E-08
10 -154.1367384141 0.000000 0.141E-08 -154.0142168488 0.000000 0.246E-09
11 -154.1367384172 0.000000 0.225E-09 -154.0142168493 0.000000 0.463E-10
12 -154.1367384177 0.000000 0.393E-10 -154.0142168494 0.000000 0.773E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.541977 GB ] [ VIRT MEM : 11.441902 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 704.761557 s ] [ CPU TIME: 48147.725309 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.173271 GB ] [ VIRT MEM : 9.953609 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 704.933265 s ] [ CPU TIME: 48154.602137 s ] <<<<< ..
* Energy of state 1 -154.1367384176897
* S^2 of state 1 0.2900244841667519E-10
* Energy of state 2 -154.0142168494475
* S^2 of state 2 0.4927175888088276E-12
* Saved determinants 1331324
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9527319 1.049613
# Total weight 0.9527319 2.032777
.. >>>>> [ RES MEM : 3.856979 GB ] [ VIRT MEM : 9.602650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.685952 s ] [ CPU TIME: 48418.584966 s ] <<<<< ..
* Number of generators 1298886
.. >>>>> [ RES MEM : 3.856979 GB ] [ VIRT MEM : 9.602650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.689181 s ] [ CPU TIME: 48418.818358 s ] <<<<< ..
* Number of selectors 1298886
* Number of comb teeth 100
* pt2_n_tasks_max 130
* PT2 Energy denominator -154.1367384176897
* PT2 Energy denominator -154.0142168494475
.. >>>>> [ RES MEM : 4.310081 GB ] [ VIRT MEM : 10.055401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 725.818559 s ] [ CPU TIME: 48485.227299 s ] <<<<< ..
* Number of generators 390736
.. >>>>> [ RES MEM : 4.310081 GB ] [ VIRT MEM : 10.055401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 725.819758 s ] [ CPU TIME: 48485.314121 s ] <<<<< ..
* Number of selectors 390736
* Number of comb teeth 100
* pt2_n_tasks_max 40
* Number of tasks 425044
* Number of fragmented tasks 4536
* Number of threads for PT2 72
* Memory (Gb) 9.468299875855445
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2056351569 0.220E-02 0.3528713061 0.0142386505 29.8188
4 -154.2050555016 0.165E-02 0.3492146670 0.0141370951 33.0650
5 -154.2052183799 0.125E-02 0.3516020770 0.0141148933 34.5738
6 -154.2047511947 0.111E-02 0.3497357543 0.0140065246 39.9428
8 -154.2046650030 0.837E-03 0.3493052536 0.0139887090 42.7398
9 -154.2046088979 0.711E-03 0.3492529518 0.0139675393 46.5898
12 -154.2042166117 0.570E-03 0.3468568214 0.0138969867 48.9128
13 -154.2042130420 0.524E-03 0.3469505130 0.0138940213 49.9448
14 -154.2043781956 0.508E-03 0.3478649354 0.0139237759 53.9131
15 -154.2043930483 0.473E-03 0.3476875956 0.0139348359 55.8848
19 -154.2044019582 0.367E-03 0.3483274625 0.0139139055 59.9288
20 -154.2043467971 0.359E-03 0.3483921016 0.0138902189 61.1168
24 -154.2041415884 0.348E-03 0.3470660027 0.0138589524 63.8238
27 -154.2042969817 0.330E-03 0.3478738502 0.0138898152 66.8838
28 -154.2042710929 0.319E-03 0.3476869765 0.0138864111 71.0648
29 -154.2042379617 0.305E-03 0.3475855698 0.0138777198 73.4430
32 -154.2042736226 0.272E-03 0.3474027038 0.0138973797 75.5209
37 -154.2043327729 0.254E-03 0.3475042699 0.0139174672 76.9249
40 -154.2043326134 0.241E-03 0.3476045012 0.0139142996 81.7728
42 -154.2042666420 0.224E-03 0.3470916147 0.0139074958 86.2508
43 -154.2043684597 0.240E-03 0.3477418114 0.0139223220 87.7979
45 -154.2044147588 0.233E-03 0.3480912098 0.0139284113 89.1628
50 -154.2043319938 0.221E-03 0.3476905782 0.0139108058 90.7058
51 -154.2043574248 0.218E-03 0.3478123646 0.0139161533 91.9906
58 -154.2043506700 0.201E-03 0.3477546046 0.0139158852 94.8228
60 -154.2043239430 0.191E-03 0.3476080313 0.0139105175 97.2180
63 -154.2043240565 0.183E-03 0.3476306219 0.0139094473 98.9988
73 -154.2042714716 0.159E-03 0.3474118746 0.0138962701 100.3708
74 -154.2042898378 0.158E-03 0.3474866222 0.0139007892 102.0487
78 -154.2043543591 0.160E-03 0.3478284195 0.0139137466 104.8049
80 -154.2043645759 0.159E-03 0.3478461229 0.0139173621 107.0688
87 -154.2043666449 0.140E-03 0.3478501865 0.0139171266 111.6080
97 -154.2043149959 0.137E-03 0.3477586945 0.0139014184 113.2868
104 -154.2043662432 0.139E-03 0.3480028363 0.0139122104 116.3225
105 -154.2043818825 0.139E-03 0.3480773705 0.0139153955 117.3708
114 -154.2043277923 0.135E-03 0.3477937290 0.0139039166 120.5328
120 -154.2043380481 0.131E-03 0.3478257612 0.0139064906 124.0119
121 -154.2043124501 0.133E-03 0.3476961359 0.0139013389 125.4400
128 -154.2043303799 0.127E-03 0.3477525805 0.0139063905 126.5738
137 -154.2042794806 0.123E-03 0.3474315024 0.0138976636 129.8533
146 -154.2042764839 0.116E-03 0.3473177313 0.0139007722 131.4395
148 -154.2043044738 0.117E-03 0.3474754765 0.0139061742 132.6392
149 -154.2042861128 0.118E-03 0.3473729919 0.0139027321 135.0157
157 -154.2043190054 0.114E-03 0.3475275315 0.0139095917 137.1392
163 -154.2042952989 0.109E-03 0.3473824728 0.0139056441 139.7029
169 -154.2042989798 0.110E-03 0.3474140103 0.0139057947 140.7691
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.210831 GB ] [ VIRT MEM : 11.128082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 869.207223 s ] [ CPU TIME: 58643.632045 s ] <<<<< ..
* Number of generators 910593
.. >>>>> [ RES MEM : 5.210831 GB ] [ VIRT MEM : 11.128082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 869.209574 s ] [ CPU TIME: 58643.799330 s ] <<<<< ..
* Number of selectors 910593
* Number of comb teeth 100
* pt2_n_tasks_max 92
* Number of tasks 1008331
* Number of fragmented tasks 7341
* Number of threads for PT2 72
* Memory (Gb) 9.495996002517641
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0818535143 0.486E-04 0.3486733977 0.0138591238 65.4179
4 -154.0817489094 0.120E-03 0.3472389743 0.0138694633 71.3349
5 -154.0818242484 0.133E-03 0.3475286287 0.0138865940 79.2819
7 -154.0819301400 0.149E-03 0.3471170582 0.0139484403 80.5039
8 -154.0817304051 0.244E-03 0.3460039032 0.0139097796 93.0042
9 -154.0821461949 0.486E-03 0.3481963524 0.0139947507 97.4091
========== ================= =========== =============== =============== =================
n_d = 1882776
Using pt2-matching weight in selection
# PT2 weight 0.9527319 1.049613
# Total weight 0.9527319 2.032777
.. >>>>> [ RES MEM : 5.226410 GB ] [ VIRT MEM : 11.211674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 971.648013 s ] [ CPU TIME: 65757.016042 s ] <<<<< ..
* Number of generators 1298886
.. >>>>> [ RES MEM : 5.226410 GB ] [ VIRT MEM : 11.211674 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 971.651180 s ] [ CPU TIME: 65757.242354 s ] <<<<< ..
* Number of selectors 1298886
* Number of comb teeth 100
* pt2_n_tasks_max 130
Using pt2-matching weight in selection
# PT2 weight 0.9665124 1.034648
# Total weight 0.9665124 2.003794
* Correlation ratio 0.8803969964998203
Summary at N_det = 1331324
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13673842 -154.01421685
# Excit. (au) 0.00000000 0.12252157
# Excit. (eV) 0.00000000 3.33398299
# PT2 -0.06756341 0.00010815 -0.06817769 0.00043686
# rPT2 -0.06663674 0.00010667 -0.06723379 0.00043082
#
# E+PT2 -154.20430183 0.00010815 -154.08239454 0.00043686
# E+rPT2 -154.20337516 0.00010667 -154.08145064 0.00043082
# Excit. (au) 0.00000000 0.00015295 0.12190729 0.00045005
# Excit. (eV) 0.00000000 0.00416193 3.31726755 0.01224652
# ============ ============================= =============================
N_det = 1331324
N_states = 2
N_sop = 82260
* State 1
< S^2 > = 2.900244841667519E-011
E = -154.136738417690
Variance = 0.347435105888725
PT norm = 0.117924966912631
PT2 = -6.756340861974999E-002
rPT2 = -6.663673829122913E-002
E+PT2 = -154.204301826309 +/- 1.081505338051884E-004
E+rPT2 = -154.203375155981 +/- 1.066671881194341E-004
* State 2
< S^2 > = 4.927175888088276E-013
E = -154.014216849448
Variance = 0.349673120755262
PT norm = 0.118486761176024
PT2 = -6.817768949701722E-002
rPT2 = -6.723378679542105E-002
E+PT2 = -154.082394538945 +/- 4.368632842480317E-004
E+rPT2 = -154.081450636243 +/- 4.308150236326887E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.122521568242234 3.33398299055453
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.121907287364967 3.31726754995404
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.121924519738059 3.31773646689330
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.089028152066
Vee = 148.930122611084
Vecp = 0.000000000000000E+000
T = 154.183595343252
State 2
---------
Vnn = 98.8385717800406
Ven = -555.323630401149
Vee = 148.409650546162
Vecp = 0.000000000000000E+000
T = 154.061191225499
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0736 -154.21216050
-0.0795 -154.21818243
-0.0948 -154.21634742
-0.1320 -154.21246733
-0.1961 -154.21017051
-0.2640 -154.20919350
-0.3380 -154.20842198
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0735 -154.08745549 0.12470501 3.39339748
-0.0803 -154.08887017 0.12931226 3.51876707
-0.0964 -154.09039203 0.12595539 3.42742221
-0.1328 -154.08876821 0.12369912 3.36602571
-0.1901 -154.08738305 0.12278746 3.34121827
-0.2590 -154.08706684 0.12212666 3.32323688
-0.3418 -154.08644499 0.12197699 3.31916424
=========== =================== =================== ===================
* Number of unique beta determinants 277451
* Number of unique alpha determinants 277451
.. >>>>> [ RES MEM : 4.659649 GB ] [ VIRT MEM : 10.746861 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1028.277210 s ] [ CPU TIME: 69691.941134 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3137117
* Number of threads for diagonalization 72
* Memory(Gb) 4.980212956666946
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1328396761 0.001178 0.497E-02 -153.8525849498 0.084274 0.106E+00
2 -154.1442898205 0.000153 0.659E-03 -154.0009463809 0.009242 0.100E-01
3 -154.1453648426 0.000038 0.957E-04 -154.0163830303 0.001705 0.131E-02
4 -154.1455723400 0.000008 0.172E-04 -154.0184943534 0.000405 0.196E-03
5 -154.1456146187 0.000001 0.371E-05 -154.0188377990 0.000094 0.392E-04
6 -154.1456266565 0.000000 0.148E-05 -154.0189181989 0.000034 0.773E-05
7 -154.1456312587 0.000000 0.599E-06 -154.0189350680 0.000019 0.267E-05
8 -154.1456325160 0.000000 0.103E-06 -154.0189387701 0.000011 0.108E-05
9 -154.1456327930 0.000000 0.267E-07 -154.0189394823 0.000006 0.480E-06
10 -154.1456328654 0.000000 0.543E-08 -154.0189396184 0.000002 0.216E-06
11 -154.1456328789 0.000000 0.806E-09 -154.0189396442 0.000001 0.604E-07
12 -154.1456328809 0.000000 0.148E-09 -154.0189396761 0.000000 0.138E-07
13 -154.1456328812 0.000000 0.213E-10 -154.0189396913 0.000000 0.265E-08
14 -154.1456328813 0.000000 0.359E-11 -154.0189396959 0.000000 0.579E-09
1 -154.1456328813 0.000000 0.359E-11 -154.0189396959 0.000000 0.579E-09
2 -154.1456328813 0.000000 0.103E-11 -154.0189396969 0.000000 0.173E-09
3 -154.1456328813 0.000000 0.231E-12 -154.0189396973 0.000000 0.718E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 8.892696 GB ] [ VIRT MEM : 14.967236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1987.811251 s ] [ CPU TIME: 133770.998200 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.386852 GB ] [ VIRT MEM : 11.459900 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1988.195209 s ] [ CPU TIME: 133777.943068 s ] <<<<< ..
* Energy of state 1 -154.1456328812603
* S^2 of state 1 0.7026679324261534E-13
* Energy of state 2 -154.0189396972949
* S^2 of state 2 0.1350423297618855E-08
* Saved determinants 3137117
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9665124 1.034648
# Total weight 0.9665124 1.981865
.. >>>>> [ RES MEM : 4.769047 GB ] [ VIRT MEM : 10.803841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2035.424165 s ] [ CPU TIME: 134334.599576 s ] <<<<< ..
* Number of generators 3052805
.. >>>>> [ RES MEM : 4.769047 GB ] [ VIRT MEM : 10.803841 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2035.431373 s ] [ CPU TIME: 134335.117941 s ] <<<<< ..
* Number of selectors 3052805
* Number of comb teeth 100
* pt2_n_tasks_max 306
* PT2 Energy denominator -154.1456328812603
* PT2 Energy denominator -154.0189396972949
.. >>>>> [ RES MEM : 5.828217 GB ] [ VIRT MEM : 11.858414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2038.070698 s ] [ CPU TIME: 134454.512993 s ] <<<<< ..
* Number of generators 1151613
.. >>>>> [ RES MEM : 5.828217 GB ] [ VIRT MEM : 11.858414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2038.073430 s ] [ CPU TIME: 134454.515665 s ] <<<<< ..
* Number of selectors 1151613
* Number of comb teeth 100
* pt2_n_tasks_max 116
* Number of tasks 1232499
* Number of fragmented tasks 4924
* Number of threads for PT2 72
* Memory (Gb) 9.889374943487347
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2022124801 0.154E-02 0.3009279082 0.0112048653 113.7332
4 -154.2020500202 0.102E-02 0.2988623290 0.0112133600 134.8339
5 -154.2026687319 0.998E-03 0.3031717250 0.0112974415 136.2030
6 -154.2030787439 0.912E-03 0.3057691838 0.0113648155 148.8089
7 -154.2029592111 0.769E-03 0.3052014378 0.0113465580 152.1229
8 -154.2031057154 0.679E-03 0.3059799624 0.0113749219 167.1899
9 -154.2034756398 0.690E-03 0.3070164148 0.0114814752 171.3379
12 -154.2041057406 0.694E-03 0.3105785789 0.0116007721 178.2334
14 -154.2044421084 0.670E-03 0.3127082206 0.0116554350 185.0989
18 -154.2050500403 0.659E-03 0.3156936254 0.0117793030 190.8759
19 -154.2049998983 0.629E-03 0.3155198252 0.0117681615 199.4081
20 -154.2048515012 0.614E-03 0.3146498626 0.0117420318 222.4889
28 -154.2049664362 0.437E-03 0.3154902481 0.0117558405 233.5629
29 -154.2050244742 0.423E-03 0.3158887601 0.0117645731 252.4379
34 -154.2051039328 0.360E-03 0.3161348881 0.0117856137 257.6159
41 -154.2049658558 0.291E-03 0.3154089300 0.0117579114 261.7309
42 -154.2049993648 0.286E-03 0.3156005814 0.0117637753 276.8030
43 -154.2050653146 0.311E-03 0.3158954421 0.0117792262 280.2997
47 -154.2050064631 0.288E-03 0.3154800617 0.0117702327 291.9499
53 -154.2049727902 0.275E-03 0.3154292145 0.0117589958 299.6789
62 -154.2049561152 0.243E-03 0.3153651161 0.0117539856 310.7502
78 -154.2052565846 0.220E-03 0.3167694266 0.0118184838 317.5529
85 -154.2052652530 0.207E-03 0.3167713033 0.0118207820 322.4349
87 -154.2052719760 0.200E-03 0.3167677012 0.0118234271 326.5149
89 -154.2052502791 0.200E-03 0.3165848846 0.0118213692 330.1089
92 -154.2052540963 0.193E-03 0.3165937325 0.0118224378 337.2029
93 -154.2052707205 0.193E-03 0.3166809583 0.0118259187 343.4668
107 -154.2052041746 0.171E-03 0.3162576193 0.0118151621 344.5379
110 -154.2052114115 0.169E-03 0.3163113828 0.0118161703 347.3310
114 -154.2052231257 0.168E-03 0.3164082865 0.0118178806 349.6329
117 -154.2052340617 0.165E-03 0.3164733592 0.0118193109 360.8406
120 -154.2052455798 0.163E-03 0.3165220480 0.0118220351 368.6110
126 -154.2052796877 0.159E-03 0.3166598201 0.0118305245 397.2669
157 -154.2050925251 0.142E-03 0.3157213069 0.0117919883 402.5829
160 -154.2050956048 0.141E-03 0.3157688405 0.0117916469 406.1569
161 -154.2050900249 0.140E-03 0.3157523991 0.0117900771 411.6759
170 -154.2050792420 0.135E-03 0.3157327738 0.0117868399 423.2330
175 -154.2050550873 0.133E-03 0.3156092687 0.0117822012 425.6759
191 -154.2050314954 0.123E-03 0.3154869121 0.0117776998 427.7362
197 -154.2050815450 0.120E-03 0.3157474731 0.0117880328 433.4369
198 -154.2050819253 0.119E-03 0.3157571667 0.0117878284 435.8219
201 -154.2050968509 0.118E-03 0.3158362672 0.0117907682 451.2159
202 -154.2050799796 0.119E-03 0.3157543334 0.0117873483 455.7970
229 -154.2051557814 0.109E-03 0.3161913692 0.0118017367 466.3275
255 -154.2051919564 0.100E-03 0.3163636630 0.0118089565 471.8809
264 -154.2052176542 0.100E-03 0.3165177547 0.0118133165 479.0119
277 -154.2052433142 0.993E-04 0.3166448702 0.0118186877 482.1269
287 -154.2052578711 0.963E-04 0.3167511172 0.0118206365 483.1529
302 -154.2052648671 0.933E-04 0.3168440005 0.0118206337 486.2476
308 -154.2052421766 0.895E-04 0.3167320886 0.0118158516 491.3345
311 -154.2052618187 0.894E-04 0.3168331625 0.0118198151 497.8528
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.204865 GB ] [ VIRT MEM : 12.849937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2542.354736 s ] [ CPU TIME: 170065.079209 s ] <<<<< ..
* Number of generators 1904901
.. >>>>> [ RES MEM : 6.204865 GB ] [ VIRT MEM : 12.849937 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2542.359207 s ] [ CPU TIME: 170065.396166 s ] <<<<< ..
* Number of selectors 1904901
* Number of comb teeth 100
* pt2_n_tasks_max 191
* Number of tasks 2081023
* Number of fragmented tasks 7631
* Number of threads for PT2 72
* Memory (Gb) 9.929494016878307
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0820653657 0.296E-03 0.3291287256 0.0127795092 174.6091
4 -154.0828420838 0.947E-03 0.3338254823 0.0129064612 211.3071
6 -154.0830181730 0.723E-03 0.3345709506 0.0129486016 243.4143
7 -154.0826956815 0.714E-03 0.3325981762 0.0128965787 258.0151
8 -154.0825981305 0.622E-03 0.3315045140 0.0128991290 295.8661
12 -154.0822291199 0.411E-03 0.3293436182 0.0128322894 303.0881
15 -154.0823546122 0.412E-03 0.3307935914 0.0128322908 316.6931
18 -154.0828405367 0.461E-03 0.3332194040 0.0129341770 334.4661
20 -154.0827881888 0.434E-03 0.3328150135 0.0129265956 355.7521
23 -154.0829713457 0.440E-03 0.3333306499 0.0129808921 367.8201
24 -154.0829062993 0.427E-03 0.3328677739 0.0129724569 381.4491
27 -154.0829095578 0.383E-03 0.3327583145 0.0129760996 410.3388
29 -154.0830058268 0.438E-03 0.3331228760 0.0129993346 418.3581
30 -154.0830012394 0.423E-03 0.3330436632 0.0129997860 427.7572
32 -154.0828347199 0.413E-03 0.3321428112 0.0129678974 430.6221
34 -154.0827902055 0.382E-03 0.3318616867 0.0129601361 442.7548
36 -154.0827915521 0.363E-03 0.3319779389 0.0129559316 447.6143
37 -154.0828285508 0.355E-03 0.3321415265 0.0129643883 451.6035
39 -154.0828267750 0.339E-03 0.3322242900 0.0129603037 457.6011
41 -154.0828979518 0.327E-03 0.3325634731 0.0129751417 478.4063
43 -154.0829650117 0.315E-03 0.3327874793 0.0129920508 482.0011
44 -154.0829534113 0.310E-03 0.3326532039 0.0129926245 491.8011
45 -154.0829597390 0.304E-03 0.3327463573 0.0129916264 509.0261
47 -154.0828789129 0.292E-03 0.3323863605 0.0129715405 515.9443
52 -154.0828000372 0.274E-03 0.3319846918 0.0129557178 523.3291
56 -154.0827805212 0.262E-03 0.3317574684 0.0129565098 528.5604
58 -154.0827916996 0.254E-03 0.3317872995 0.0129598840 533.6149
63 -154.0828835852 0.246E-03 0.3323323654 0.0129747294 558.8761
73 -154.0828376928 0.234E-03 0.3321193353 0.0129639065 578.0941
87 -154.0827920198 0.201E-03 0.3319999660 0.0129512311 580.8981
91 -154.0827158532 0.194E-03 0.3315965569 0.0129361991 583.1887
97 -154.0826123192 0.190E-03 0.3311036882 0.0129140526 586.5761
98 -154.0826117111 0.186E-03 0.3310944310 0.0129140574 599.1821
100 -154.0826267768 0.184E-03 0.3311614608 0.0129171247 608.2221
107 -154.0826622355 0.179E-03 0.3312760353 0.0129261646 613.9401
111 -154.0826396129 0.175E-03 0.3311248364 0.0129231642 633.6218
115 -154.0826668466 0.172E-03 0.3313383407 0.0129261303 637.3266
122 -154.0825923394 0.162E-03 0.3309130334 0.0129129916 643.4141
123 -154.0825933523 0.160E-03 0.3309093269 0.0129134154 649.1728
127 -154.0826038931 0.155E-03 0.3309571399 0.0129153745 650.2751
128 -154.0826087715 0.154E-03 0.3309490930 0.0129173182 652.7081
129 -154.0826104407 0.152E-03 0.3309544079 0.0129176770 655.2471
132 -154.0826419751 0.151E-03 0.3311235075 0.0129236261 656.2611
134 -154.0826106676 0.151E-03 0.3309570926 0.0129174841 658.4631
137 -154.0826092869 0.149E-03 0.3309344177 0.0129176300 687.8941
148 -154.0826329090 0.144E-03 0.3310060917 0.0129237674 692.4424
151 -154.0826966574 0.140E-03 0.3313291117 0.0129369661 695.3501
152 -154.0827102769 0.140E-03 0.3314032162 0.0129395944 701.9281
158 -154.0827294416 0.136E-03 0.3314784466 0.0129444175 708.8611
160 -154.0827264705 0.135E-03 0.3314626894 0.0129440504 729.8541
177 -154.0827838574 0.125E-03 0.3317451430 0.0129559719 747.0250
178 -154.0827962472 0.125E-03 0.3318047433 0.0129586092 754.5172
186 -154.0828551388 0.121E-03 0.3320743624 0.0129713407 759.9228
189 -154.0828596260 0.122E-03 0.3321418797 0.0129705856 763.1411
198 -154.0828511842 0.117E-03 0.3321320177 0.0129678741 775.3202
207 -154.0828469445 0.111E-03 0.3321122904 0.0129666151 777.4150
215 -154.0828929062 0.110E-03 0.3323259635 0.0129763764 782.5164
217 -154.0828754327 0.109E-03 0.3322332676 0.0129729525 788.5789
223 -154.0828680120 0.107E-03 0.3322303469 0.0129705299 795.8158
========== ================= =========== =============== =============== =================
n_d = 4436553
Using pt2-matching weight in selection
# PT2 weight 0.9665124 1.034648
# Total weight 0.9665124 1.981865
.. >>>>> [ RES MEM : 6.156307 GB ] [ VIRT MEM : 12.423904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3349.498812 s ] [ CPU TIME: 226910.109281 s ] <<<<< ..
* Number of generators 3052805
.. >>>>> [ RES MEM : 6.156307 GB ] [ VIRT MEM : 12.423904 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3349.505559 s ] [ CPU TIME: 226910.115958 s ] <<<<< ..
* Number of selectors 3052805
* Number of comb teeth 100
* pt2_n_tasks_max 306
Using pt2-matching weight in selection
# PT2 weight 0.8608949 1.161582
# Total weight 0.8608949 2.225007
* Correlation ratio 0.8944092401599925
Summary at N_det = 3137117
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14563288 -154.01893970
# Excit. (au) 0.00000000 0.12669318
# Excit. (eV) 0.00000000 3.44749848
# PT2 -0.05965539 0.00008585 -0.06391826 0.00010595
# rPT2 -0.05895822 0.00008484 -0.06309991 0.00010459
#
# E+PT2 -154.20528827 0.00008585 -154.08285796 0.00010595
# E+rPT2 -154.20459110 0.00008484 -154.08203961 0.00010459
# Excit. (au) 0.00000000 0.00012141 0.12243031 0.00013636
# Excit. (eV) 0.00000000 0.00330367 3.33149969 0.00371067
# ============ ============================= =============================
N_det = 3137117
N_states = 2
N_sop = 151004
* State 1
< S^2 > = 7.026679324261534E-014
E = -154.145632881260
Variance = 0.316976747107656
PT norm = 0.108742007501649
PT2 = -5.965538846117788E-002
rPT2 = -5.895821789963537E-002
E+PT2 = -154.205288269722 +/- 8.584820107874814E-005
E+rPT2 = -154.204591099160 +/- 8.484492475958656E-005
* State 2
< S^2 > = 1.350423297618855E-009
E = -154.018939697295
Variance = 0.332160696603441
PT norm = 0.113882116837580
PT2 = -6.391826379894461E-002
rPT2 = -6.309991241940505E-002
E+PT2 = -154.082857961094 +/- 1.059496786947545E-004
E+rPT2 = -154.082039609714 +/- 1.045931952646921E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.126693183965472 3.44749848063465
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.122430308627705 3.33149968898623
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.122551489445698 3.33479718828995
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.098343548080
Vee = 148.910281517971
Vecp = 0.000000000000000E+000
T = 154.203857368808
State 2
---------
Vnn = 98.8385717800406
Ven = -555.328606474601
Vee = 148.399330355721
Vecp = 0.000000000000000E+000
T = 154.071764641544
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0666 -154.21392751
-0.0736 -154.21316607
-0.0795 -154.21593383
-0.0948 -154.21576154
-0.1320 -154.21290914
-0.1961 -154.21071575
-0.2640 -154.20971680
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0672 -154.09102977 0.12289775 3.34421935
-0.0735 -154.08885470 0.12431137 3.38268606
-0.0803 -154.08919748 0.12673635 3.44867322
-0.0964 -154.09022073 0.12554081 3.41614084
-0.1328 -154.08890966 0.12399948 3.37419902
-0.1901 -154.08762081 0.12309494 3.34958519
-0.2590 -154.08727624 0.12244056 3.33177876
=========== =================== =================== ===================
* Number of unique beta determinants 604958
* Number of unique alpha determinants 604958
.. >>>>> [ RES MEM : 6.628677 GB ] [ VIRT MEM : 13.381756 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3580.159801 s ] [ CPU TIME: 242880.296221 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 7573743
* Number of threads for diagonalization 72
* Memory(Gb) 11.83158771321177
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1456328824 0.000000 0.117E-02 -154.0189396985 0.000000 0.108E-02
2 -154.1502433520 0.000000 0.136E-03 -154.0233127008 0.000000 0.115E-03
3 -154.1503773493 0.000000 0.178E-04 -154.0234146002 0.000000 0.164E-04
4 -154.1504060777 0.000000 0.212E-05 -154.0234345622 0.000000 0.875E-06
5 -154.1504119063 0.000000 0.521E-06 -154.0234367725 0.000000 0.152E-06
6 -154.1504136161 0.000000 0.248E-06 -154.0234371205 0.000000 0.401E-07
7 -154.1504142032 0.000000 0.546E-07 -154.0234372024 0.000000 0.826E-08
8 -154.1504143257 0.000000 0.157E-07 -154.0234372239 0.000000 0.328E-08
9 -154.1504143597 0.000000 0.379E-08 -154.0234372302 0.000000 0.105E-08
10 -154.1504143683 0.000000 0.661E-09 -154.0234372321 0.000000 0.272E-09
11 -154.1504143699 0.000000 0.132E-09 -154.0234372327 0.000000 0.505E-10
12 -154.1504143702 0.000000 0.228E-10 -154.0234372328 0.000000 0.994E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 15.197567 GB ] [ VIRT MEM : 22.634205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6365.576416 s ] [ CPU TIME: 431405.078929 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.184795 GB ] [ VIRT MEM : 13.943760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6366.363987 s ] [ CPU TIME: 431412.299100 s ] <<<<< ..
* Energy of state 1 -154.1504143701776
* S^2 of state 1 0.1248833903741213E-09
* Energy of state 2 -154.0234372328172
* S^2 of state 2 0.5334811854508819E-11
* Saved determinants 7573743
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8608949 1.161582
# Total weight 0.8608949 2.217409
.. >>>>> [ RES MEM : 6.710468 GB ] [ VIRT MEM : 13.462284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6479.519410 s ] [ CPU TIME: 432671.152305 s ] <<<<< ..
* Number of generators 7289953
.. >>>>> [ RES MEM : 6.710468 GB ] [ VIRT MEM : 13.462284 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6479.536094 s ] [ CPU TIME: 432672.351281 s ] <<<<< ..
* Number of selectors 7289953
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1504143701776
* PT2 Energy denominator -154.0234372328172
.. >>>>> [ RES MEM : 9.226959 GB ] [ VIRT MEM : 15.986706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.178213 s ] [ CPU TIME: 432926.548558 s ] <<<<< ..
* Number of generators 2219178
.. >>>>> [ RES MEM : 9.226959 GB ] [ VIRT MEM : 15.986706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.183217 s ] [ CPU TIME: 432926.553497 s ] <<<<< ..
* Number of selectors 2219178
* Number of comb teeth 100
* pt2_n_tasks_max 222
* Number of tasks 2358590
* Number of fragmented tasks 5124
* Number of threads for PT2 72
* Memory (Gb) 10.88116988562047
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2052019661 0.137E-02 0.2961058314 0.0106589652 278.0540
4 -154.2049879020 0.980E-03 0.2951106148 0.0106102627 317.7439
6 -154.2059891002 0.116E-02 0.3010885563 0.0107749168 343.9945
7 -154.2062176828 0.100E-02 0.3014918869 0.0108483195 379.7240
8 -154.2059444371 0.865E-03 0.3000644778 0.0107974984 398.8040
9 -154.2059171209 0.766E-03 0.2990288334 0.0108251771 405.9461
10 -154.2055761340 0.755E-03 0.2966520700 0.0107810216 417.2700
11 -154.2056042000 0.659E-03 0.2968327134 0.0107842180 418.5799
12 -154.2054906898 0.595E-03 0.2964349830 0.0107545575 461.4709
14 -154.2054284609 0.543E-03 0.2963513372 0.0107365291 471.6034
15 -154.2055307835 0.516E-03 0.2969257433 0.0107561487 475.2059
18 -154.2054475421 0.435E-03 0.2963835773 0.0107449818 482.6219
19 -154.2055499398 0.424E-03 0.2968078738 0.0107696662 502.4650
20 -154.2054915919 0.434E-03 0.2966964892 0.0107517981 538.7560
24 -154.2055679046 0.383E-03 0.2975319740 0.0107503887 560.7158
27 -154.2054249340 0.374E-03 0.2968443836 0.0107196778 577.3730
28 -154.2054603427 0.362E-03 0.2970631468 0.0107248266 612.5210
29 -154.2054416773 0.345E-03 0.2971951030 0.0107143032 617.8609
30 -154.2054523105 0.328E-03 0.2972764254 0.0107142616 625.2625
34 -154.2053659073 0.288E-03 0.2967432176 0.0106984157 646.0583
37 -154.2053195141 0.273E-03 0.2966314074 0.0106845084 654.6684
40 -154.2052752909 0.257E-03 0.2963073137 0.0106794719 676.9229
41 -154.2052617195 0.251E-03 0.2962286447 0.0106779756 684.9489
43 -154.2052635650 0.242E-03 0.2962120201 0.0106799909 719.3526
52 -154.2052591819 0.219E-03 0.2961073613 0.0106794460 733.6265
69 -154.2054597544 0.219E-03 0.2971462867 0.0107186126 737.6119
70 -154.2054926632 0.218E-03 0.2973526819 0.0107237428 744.1767
75 -154.2055377150 0.206E-03 0.2976851899 0.0107296022 764.3684
78 -154.2055556414 0.202E-03 0.2977634691 0.0107335683 771.9120
82 -154.2054972174 0.195E-03 0.2973891261 0.0107240817 774.0491
84 -154.2055008037 0.197E-03 0.2974891876 0.0107214516 779.5550
85 -154.2055049129 0.195E-03 0.2975036908 0.0107221726 787.7520
89 -154.2055309080 0.194E-03 0.2976283961 0.0107275330 813.0874
97 -154.2055973349 0.194E-03 0.2980223588 0.0107384585 833.0740
111 -154.2056777466 0.179E-03 0.2984040324 0.0107561111 836.7472
113 -154.2056878860 0.176E-03 0.2984055399 0.0107593107 859.3839
123 -154.2056780635 0.169E-03 0.2982816312 0.0107593698 861.4670
125 -154.2056680585 0.168E-03 0.2982109203 0.0107578810 864.3489
126 -154.2056429550 0.168E-03 0.2980660847 0.0107533886 868.6233
128 -154.2056299208 0.166E-03 0.2979815526 0.0107512954 876.3334
131 -154.2056645850 0.164E-03 0.2981385930 0.0107587679 891.5621
141 -154.2056237208 0.159E-03 0.2979528497 0.0107493644 892.7150
143 -154.2056232984 0.156E-03 0.2979793834 0.0107485235 902.3269
144 -154.2056133864 0.156E-03 0.2979183526 0.0107470288 907.8301
148 -154.2056199434 0.151E-03 0.2979329649 0.0107489466 911.5579
149 -154.2055975800 0.152E-03 0.2977921606 0.0107451282 917.2799
152 -154.2055956941 0.151E-03 0.2977733413 0.0107448712 923.1987
153 -154.2055789028 0.151E-03 0.2976882181 0.0107417559 926.8904
154 -154.2055822035 0.150E-03 0.2977033031 0.0107424488 931.4620
155 -154.2055868120 0.149E-03 0.2977501788 0.0107426221 941.4006
159 -154.2055927377 0.150E-03 0.2978619230 0.0107408732 953.1136
167 -154.2055876286 0.147E-03 0.2978801843 0.0107383570 958.1980
174 -154.2056115025 0.144E-03 0.2980398294 0.0107424395 961.6169
175 -154.2056105849 0.143E-03 0.2980289632 0.0107425145 977.5433
183 -154.2055704683 0.139E-03 0.2977814004 0.0107360287 985.3120
186 -154.2055594608 0.135E-03 0.2976971704 0.0107345672 988.1689
190 -154.2055336599 0.133E-03 0.2975927636 0.0107288433 1002.0713
201 -154.2055578372 0.132E-03 0.2976654100 0.0107349089 1009.3973
210 -154.2056048291 0.129E-03 0.2978774620 0.0107455614 1021.8985
216 -154.2056115165 0.127E-03 0.2979316686 0.0107462837 1022.9909
218 -154.2056485983 0.127E-03 0.2981353791 0.0107534539 1032.2374
229 -154.2056798985 0.124E-03 0.2983249217 0.0107587736 1044.8526
239 -154.2056558825 0.120E-03 0.2982058957 0.0107540229 1069.3314
259 -154.2056667859 0.114E-03 0.2983985581 0.0107522192 1078.4770
264 -154.2056583317 0.112E-03 0.2983516861 0.0107506141 1082.4220
268 -154.2056626073 0.112E-03 0.2983624956 0.0107517312 1098.1411
277 -154.2057171451 0.110E-03 0.2986241909 0.0107632102 1113.7294
278 -154.2057230401 0.110E-03 0.2986595133 0.0107643075 1121.8884
307 -154.2057408339 0.102E-03 0.2987617145 0.0107675671 1136.3412
316 -154.2057343196 0.999E-04 0.2987277795 0.0107662417 1141.1549
322 -154.2057254459 0.984E-04 0.2986858875 0.0107644244 1153.3749
359 -154.2057387614 0.907E-04 0.2987720112 0.0107668612 1158.4225
371 -154.2057233829 0.884E-04 0.2986916783 0.0107640525 1162.3668
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 9.363792 GB ] [ VIRT MEM : 16.753326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7662.205562 s ] [ CPU TIME: 515662.675557 s ] <<<<< ..
* Number of generators 5095789
.. >>>>> [ RES MEM : 9.363792 GB ] [ VIRT MEM : 16.753326 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7662.216732 s ] [ CPU TIME: 515662.686644 s ] <<<<< ..
* Number of selectors 5095789
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5411389
* Number of fragmented tasks 7800
* Number of threads for PT2 72
* Memory (Gb) 11.02959606062621
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0826314105 0.222E-02 0.3131181689 0.0118008604 500.6214
5 -154.0834709676 0.134E-02 0.3167166485 0.0120010510 563.9359
6 -154.0835051354 0.104E-02 0.3172514439 0.0119915284 594.1618
7 -154.0833023440 0.878E-03 0.3165207379 0.0119468937 646.2315
8 -154.0827533344 0.971E-03 0.3131440424 0.0118549369 720.1485
9 -154.0825287135 0.867E-03 0.3121066476 0.0118017991 748.5386
12 -154.0826825899 0.671E-03 0.3127460078 0.0118388764 825.3865
15 -154.0828913243 0.544E-03 0.3138737367 0.0118768257 847.1145
17 -154.0827774717 0.471E-03 0.3130396287 0.0118626710 881.5789
19 -154.0830145437 0.451E-03 0.3141924083 0.0119122035 917.6239
20 -154.0831900733 0.464E-03 0.3149727809 0.0119511519 1009.5739
22 -154.0835703464 0.502E-03 0.3166562829 0.0120353059 1011.9605
24 -154.0833941998 0.469E-03 0.3156421827 0.0120034897 1030.1199
27 -154.0833367405 0.416E-03 0.3153963246 0.0119898791 1076.0397
28 -154.0833207728 0.402E-03 0.3151187384 0.0119929067 1098.6346
29 -154.0833219281 0.387E-03 0.3152204205 0.0119902825 1152.2962
31 -154.0834353395 0.401E-03 0.3159356212 0.0120110950 1179.9166
32 -154.0834769709 0.392E-03 0.3161478921 0.0120189217 1183.0625
33 -154.0834829652 0.380E-03 0.3160908169 0.0120225448 1202.7968
34 -154.0834361682 0.371E-03 0.3158748478 0.0120116471 1248.1325
35 -154.0833929591 0.369E-03 0.3156542371 0.0120026267 1267.7697
36 -154.0833761935 0.358E-03 0.3156110557 0.0119973244 1280.2337
39 -154.0833154747 0.335E-03 0.3153023768 0.0119851422 1302.8926
41 -154.0832170607 0.326E-03 0.3147196699 0.0119680114 1321.1369
42 -154.0831951132 0.319E-03 0.3146012012 0.0119638847 1324.1786
43 -154.0832287838 0.302E-03 0.3147900646 0.0119692117 1375.5737
47 -154.0833016939 0.293E-03 0.3152619163 0.0119813707 1398.9355
48 -154.0833454404 0.292E-03 0.3153903964 0.0119939656 1438.1776
49 -154.0833268114 0.286E-03 0.3152876752 0.0119898935 1460.3246
52 -154.0833104422 0.272E-03 0.3151306313 0.0119888262 1472.2987
60 -154.0831254321 0.270E-03 0.3139026771 0.0119618010 1513.2915
63 -154.0831111865 0.256E-03 0.3138397814 0.0119589586 1559.3346
69 -154.0830886432 0.234E-03 0.3137803810 0.0119525592 1586.5795
71 -154.0830915309 0.228E-03 0.3137681827 0.0119539374 1592.5777
82 -154.0831673334 0.214E-03 0.3141621486 0.0119692823 1633.1500
87 -154.0831919442 0.217E-03 0.3142861966 0.0119744093 1644.6154
88 -154.0831795941 0.215E-03 0.3142152558 0.0119723352 1645.9960
91 -154.0831220757 0.209E-03 0.3139079407 0.0119611182 1670.3685
96 -154.0830902038 0.198E-03 0.3137459804 0.0119550891 1681.7176
97 -154.0830791366 0.196E-03 0.3136807694 0.0119530473 1686.3315
104 -154.0831183070 0.181E-03 0.3139239022 0.0119601988 1701.2165
105 -154.0831486196 0.182E-03 0.3140780372 0.0119663411 1707.9126
107 -154.0831292664 0.179E-03 0.3140466206 0.0119594314 1722.1374
110 -154.0831675380 0.176E-03 0.3142412326 0.0119670722 1734.9227
111 -154.0831632959 0.174E-03 0.3142308645 0.0119658391 1740.3676
113 -154.0832020524 0.173E-03 0.3144888850 0.0119715023 1751.7670
118 -154.0831921319 0.167E-03 0.3144502594 0.0119686604 1764.4340
123 -154.0831775690 0.162E-03 0.3143107844 0.0119680676 1771.7395
124 -154.0831726778 0.160E-03 0.3142757415 0.0119673001 1784.0845
125 -154.0831690526 0.159E-03 0.3142411932 0.0119670239 1807.5696
127 -154.0831833680 0.157E-03 0.3142851825 0.0119706995 1810.0190
131 -154.0831840939 0.155E-03 0.3142925243 0.0119705499 1823.5856
135 -154.0831390493 0.154E-03 0.3140576797 0.0119616627 1855.7030
136 -154.0831440255 0.153E-03 0.3140803286 0.0119626385 1857.8357
141 -154.0831300930 0.150E-03 0.3140000668 0.0119602970 1866.7914
142 -154.0831151652 0.148E-03 0.3139096388 0.0119579176 1881.3520
145 -154.0831157686 0.145E-03 0.3139126307 0.0119578247 1888.9711
149 -154.0831503390 0.144E-03 0.3141473911 0.0119631775 1890.8687
151 -154.0831531122 0.143E-03 0.3141406162 0.0119646267 1896.4241
153 -154.0831708531 0.142E-03 0.3142011219 0.0119693744 1928.0620
155 -154.0831429314 0.142E-03 0.3140331628 0.0119646074 1951.8107
161 -154.0831121461 0.136E-03 0.3138860031 0.0119579334 1961.2045
162 -154.0831057343 0.136E-03 0.3138523975 0.0119566754 1972.3737
168 -154.0831374163 0.133E-03 0.3140088915 0.0119632148 1977.2314
170 -154.0831497361 0.132E-03 0.3140526100 0.0119662390 1998.0892
172 -154.0831726754 0.131E-03 0.3141766155 0.0119704658 2001.4520
176 -154.0831906971 0.130E-03 0.3142653149 0.0119742295 2010.5959
177 -154.0831885397 0.129E-03 0.3142400463 0.0119742042 2026.6537
181 -154.0831724700 0.126E-03 0.3141469877 0.0119711280 2047.6476
185 -154.0831497352 0.124E-03 0.3140188245 0.0119668597 2055.3223
186 -154.0831405362 0.124E-03 0.3139613820 0.0119653105 2071.1446
192 -154.0831525790 0.120E-03 0.3140257280 0.0119676046 2073.7578
193 -154.0831490377 0.119E-03 0.3140008549 0.0119670851 2075.6201
194 -154.0831512603 0.119E-03 0.3140053487 0.0119677193 2090.7244
195 -154.0831527411 0.118E-03 0.3140215821 0.0119677417 2107.4941
212 -154.0831066071 0.112E-03 0.3137383582 0.0119602429 2108.5145
213 -154.0831034596 0.112E-03 0.3137280135 0.0119594531 2120.8860
216 -154.0830912815 0.111E-03 0.3136570054 0.0119571958 2132.5316
217 -154.0830903704 0.111E-03 0.3136519519 0.0119569711 2143.1953
224 -154.0831133947 0.110E-03 0.3137852630 0.0119614488 2153.8596
========== ================= =========== =============== =============== =================
n_d = 10710890
Using pt2-matching weight in selection
# PT2 weight 0.8608949 1.161582
# Total weight 0.8608949 2.217409
.. >>>>> [ RES MEM : 9.474422 GB ] [ VIRT MEM : 15.887951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9842.828548 s ] [ CPU TIME: 668737.717947 s ] <<<<< ..
* Number of generators 7289953
.. >>>>> [ RES MEM : 9.474422 GB ] [ VIRT MEM : 15.887951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9842.844002 s ] [ CPU TIME: 668737.733317 s ] <<<<< ..
* Number of selectors 7289953
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.7386532 1.353815
# Total weight 0.7386532 2.584374
* Correlation ratio 0.9020948957318010
Summary at N_det = 7573743
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15041437 -154.02343723
# Excit. (au) 0.00000000 0.12697714
# Excit. (eV) 0.00000000 3.45522525
# PT2 -0.05530901 0.00008845 -0.05967016 0.00010861
# rPT2 -0.05472000 0.00008750 -0.05896496 0.00010733
#
# E+PT2 -154.20572338 0.00008845 -154.08310740 0.00010861
# E+rPT2 -154.20513437 0.00008750 -154.08240219 0.00010733
# Excit. (au) 0.00000000 0.00012508 0.12261599 0.00014007
# Excit. (eV) 0.00000000 0.00340366 3.33655225 0.00381144
# ============ ============================= =============================
N_det = 7573743
N_states = 2
N_sop = 247555
* State 1
< S^2 > = 1.248833903741213E-010
E = -154.150414370178
Variance = 0.298691678267373
PT norm = 0.103749951699859
PT2 = -5.530901277173063E-002
rPT2 = -5.472000377946724E-002
E+PT2 = -154.205723382949 +/- 8.844655322069437E-005
E+rPT2 = -154.205134373957 +/- 8.750464859121383E-005
* State 2
< S^2 > = 5.334811854508819E-012
E = -154.023437232817
Variance = 0.313771188244500
PT norm = 0.109360576030891
PT2 = -5.967016354823754E-002
rPT2 = -5.896495823863931E-002
E+PT2 = -154.083107396365 +/- 1.086104649090529E-004
E+rPT2 = -154.082402191056 +/- 1.073268639940013E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.126977137360370 3.45522524909089
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.122615986583863 3.33655224549881
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.122732182901188 3.33971410957780
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.104249243380
Vee = 148.900318684779
Vecp = 0.000000000000000E+000
T = 154.214944408382
State 2
---------
Vnn = 98.8385717800406
Ven = -555.335395576977
Vee = 148.391047127597
Vecp = 0.000000000000000E+000
T = 154.082339436522
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0590 -154.21214865
-0.0666 -154.21331775
-0.0736 -154.21303639
-0.0795 -154.21501402
-0.0948 -154.21525071
-0.1320 -154.21308754
-0.1961 -154.21106223
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0631 -154.08757265 0.12457600 3.38988703
-0.0672 -154.08922540 0.12409235 3.37672611
-0.0735 -154.08871021 0.12432618 3.38308889
-0.0803 -154.08901169 0.12600233 3.42869942
-0.0964 -154.08992690 0.12532380 3.41023571
-0.1328 -154.08893093 0.12415662 3.37847495
-0.1901 -154.08775922 0.12330302 3.35524736
=========== =================== =================== ===================
* Number of unique beta determinants 1170697
* Number of unique alpha determinants 1170697
.. >>>>> [ RES MEM : 12.120399 GB ] [ VIRT MEM : 19.907246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11060.662780 s ] [ CPU TIME: 753586.230300 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 18284663
* Number of threads for diagonalization 72
* Memory(Gb) 27.70772647112608
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1504143713 0.000000 0.982E-03 -154.0234372342 0.000000 0.129E-02
2 -154.1545169459 0.000000 0.935E-04 -154.0289456752 0.000000 0.176E-03
3 -154.1546163486 0.000000 0.131E-04 -154.0290839698 0.000000 0.197E-04
4 -154.1546348141 0.000000 0.890E-06 -154.0291093919 0.000000 0.972E-06
5 -154.1546372977 0.000000 0.189E-06 -154.0291118883 0.000000 0.222E-06
6 -154.1546377606 0.000000 0.484E-07 -154.0291123188 0.000000 0.315E-07
7 -154.1546378979 0.000000 0.145E-07 -154.0291124006 0.000000 0.760E-08
8 -154.1546379382 0.000000 0.359E-08 -154.0291124169 0.000000 0.195E-08
9 -154.1546379465 0.000000 0.871E-09 -154.0291124213 0.000000 0.641E-09
10 -154.1546379486 0.000000 0.227E-09 -154.0291124226 0.000000 0.171E-09
11 -154.1546379491 0.000000 0.483E-10 -154.0291124230 0.000000 0.479E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 30.651821 GB ] [ VIRT MEM : 40.888706 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24418.690513 s ] [ CPU TIME: 1683029.832291 s ] <<<<< ..
.. >>>>> [ RES MEM : 11.988167 GB ] [ VIRT MEM : 19.770523 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24420.476273 s ] [ CPU TIME: 1683037.764380 s ] <<<<< ..
* Energy of state 1 -154.1546379490886
* S^2 of state 1 0.1555285659599703E-10
* Energy of state 2 -154.0291124230444
* S^2 of state 2 0.1392755131027903E-11
* Saved determinants 18284663
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7386532 1.353815
# Total weight 0.7386532 2.583318
.. >>>>> [ RES MEM : 11.820744 GB ] [ VIRT MEM : 17.445145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24682.073341 s ] [ CPU TIME: 1685656.217955 s ] <<<<< ..
* Number of generators 17584922
.. >>>>> [ RES MEM : 11.820744 GB ] [ VIRT MEM : 17.445145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24682.112860 s ] [ CPU TIME: 1685659.056879 s ] <<<<< ..
* Number of selectors 17584922
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1546379490886
* PT2 Energy denominator -154.0291124230444
.. >>>>> [ RES MEM : 17.896259 GB ] [ VIRT MEM : 23.545078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24699.266029 s ] [ CPU TIME: 1686289.809922 s ] <<<<< ..
* Number of generators 4190928
.. >>>>> [ RES MEM : 17.896259 GB ] [ VIRT MEM : 23.545078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24699.275216 s ] [ CPU TIME: 1686289.819030 s ] <<<<< ..
* Number of selectors 4190928
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4412471
* Number of fragmented tasks 5231
* Number of threads for PT2 72
* Memory (Gb) 13.24202218115330
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2067725845 0.179E-02 0.2850777850 0.0100141580 595.9731
4 -154.2057762237 0.170E-02 0.2803653483 0.0097947843 667.2501
5 -154.2067726070 0.165E-02 0.2854695046 0.0099948239 763.2530
6 -154.2066656298 0.130E-02 0.2847300838 0.0099756646 871.1280
7 -154.2061564697 0.122E-02 0.2821895480 0.0098720191 914.9115
8 -154.2060312173 0.105E-02 0.2816400429 0.0098467552 1001.3291
9 -154.2061969661 0.950E-03 0.2829263706 0.0098611747 1079.2171
12 -154.2061008085 0.746E-03 0.2828523709 0.0098278416 1138.6930
14 -154.2063792618 0.727E-03 0.2843657115 0.0098830621 1173.5529
15 -154.2064601389 0.681E-03 0.2847823488 0.0098978948 1199.1680
17 -154.2066045099 0.612E-03 0.2858295431 0.0099157196 1225.4570
18 -154.2068663803 0.633E-03 0.2870011632 0.0099752661 1257.4060
19 -154.2068148334 0.600E-03 0.2867877152 0.0099626961 1312.8975
20 -154.2068621386 0.549E-03 0.2868983758 0.0099765058 1342.7450
23 -154.2069452509 0.468E-03 0.2870781600 0.0100033474 1353.1920
24 -154.2070322078 0.456E-03 0.2875756839 0.0100199678 1412.9390
25 -154.2071164436 0.425E-03 0.2878662761 0.0100423790 1423.5471
27 -154.2071473566 0.411E-03 0.2878232555 0.0100556386 1459.8829
28 -154.2070588104 0.402E-03 0.2871323448 0.0100462737 1505.2770
29 -154.2069991061 0.396E-03 0.2868111077 0.0100351398 1539.4779
30 -154.2069824413 0.380E-03 0.2868161853 0.0100288100 1567.0000
31 -154.2070100116 0.369E-03 0.2870475618 0.0100310381 1569.6530
32 -154.2070293183 0.361E-03 0.2871751566 0.0100343839 1600.8790
34 -154.2070441392 0.343E-03 0.2872308843 0.0100376775 1657.2213
37 -154.2069747397 0.339E-03 0.2869703919 0.0100209903 1683.0860
39 -154.2069921589 0.329E-03 0.2870944533 0.0100233333 1698.0249
41 -154.2069199973 0.320E-03 0.2867330898 0.0100098860 1703.4771
42 -154.2068132897 0.326E-03 0.2861253746 0.0099905525 1732.4163
43 -154.2068246770 0.317E-03 0.2861818959 0.0099928221 1744.8360
47 -154.2068511189 0.300E-03 0.2863559553 0.0099971192 1774.3554
51 -154.2068141573 0.296E-03 0.2861065593 0.0099916470 1778.0531
52 -154.2067521926 0.299E-03 0.2856870166 0.0099824959 1784.9461
53 -154.2067547461 0.295E-03 0.2857166462 0.0099825119 1799.3672
58 -154.2066298277 0.293E-03 0.2849924588 0.0099595039 1829.2090
62 -154.2065482193 0.293E-03 0.2845917749 0.0099430314 1837.7860
63 -154.2065637836 0.289E-03 0.2847404249 0.0099436864 1842.3584
64 -154.2065485536 0.285E-03 0.2846149052 0.0099420170 1846.4570
65 -154.2065286476 0.281E-03 0.2845405565 0.0099372838 1862.2975
69 -154.2065945912 0.269E-03 0.2849211236 0.0099501211 1877.1870
73 -154.2065779211 0.255E-03 0.2848537675 0.0099460879 1886.5749
74 -154.2065739623 0.251E-03 0.2848079844 0.0099462224 1890.2491
76 -154.2064988173 0.245E-03 0.2844263294 0.0099312613 1902.3996
77 -154.2065697810 0.252E-03 0.2848108430 0.0099449647 1930.2507
81 -154.2065474308 0.241E-03 0.2847437349 0.0099388154 1935.0664
82 -154.2065707095 0.239E-03 0.2848583599 0.0099434727 1955.9670
85 -154.2065306264 0.238E-03 0.2845933384 0.0099372223 1972.1720
89 -154.2065433259 0.228E-03 0.2846937973 0.0099384778 1980.6249
91 -154.2066060473 0.233E-03 0.2849852382 0.0099518552 2018.1700
96 -154.2067206647 0.232E-03 0.2856687693 0.0099722890 2019.5275
97 -154.2067027039 0.230E-03 0.2855565607 0.0099694878 2022.0882
98 -154.2067048433 0.228E-03 0.2855182013 0.0099714057 2033.9927
103 -154.2066514027 0.221E-03 0.2852775523 0.0099599664 2051.5423
104 -154.2066707160 0.220E-03 0.2854130055 0.0099627915 2061.8478
105 -154.2066485861 0.219E-03 0.2852464802 0.0099601339 2074.9701
111 -154.2066780893 0.210E-03 0.2853731229 0.0099666181 2089.4418
113 -154.2066585401 0.207E-03 0.2852381761 0.0099637268 2090.9552
114 -154.2066626014 0.205E-03 0.2852420701 0.0099651954 2095.4659
120 -154.2066395218 0.196E-03 0.2850436949 0.0099628493 2111.0161
123 -154.2066156489 0.192E-03 0.2849286377 0.0099578120 2130.4440
124 -154.2066079212 0.191E-03 0.2848714527 0.0099567427 2157.1679
126 -154.2065566351 0.185E-03 0.2846150200 0.0099459132 2165.7465
131 -154.2066218018 0.182E-03 0.2849045777 0.0099601129 2186.1732
134 -154.2066221359 0.177E-03 0.2849118129 0.0099599751 2197.3950
138 -154.2066021746 0.174E-03 0.2848214932 0.0099554549 2204.2871
141 -154.2065822971 0.171E-03 0.2846895908 0.0099523025 2207.6833
142 -154.2066008534 0.171E-03 0.2847701727 0.0099564642 2209.1160
143 -154.2066313639 0.172E-03 0.2849210437 0.0099628878 2224.0057
145 -154.2066249544 0.171E-03 0.2848865061 0.0099615235 2257.2690
153 -154.2066303002 0.165E-03 0.2848919853 0.0099635707 2265.0361
154 -154.2066008698 0.164E-03 0.2846393654 0.0099607108 2280.9794
156 -154.2065900011 0.163E-03 0.2846133890 0.0099576531 2286.3418
157 -154.2065754420 0.163E-03 0.2845376114 0.0099546791 2298.3390
163 -154.2066123834 0.159E-03 0.2847325559 0.0099619664 2304.0140
165 -154.2066322115 0.158E-03 0.2848109922 0.0099667471 2339.9860
170 -154.2066179840 0.156E-03 0.2846918123 0.0099652863 2346.2625
171 -154.2066132397 0.155E-03 0.2846963021 0.0099635361 2348.9481
175 -154.2065889733 0.154E-03 0.2845505753 0.0099591504 2370.1113
181 -154.2065744812 0.152E-03 0.2844609355 0.0099569573 2389.9810
182 -154.2065660317 0.152E-03 0.2844249889 0.0099550179 2391.8166
187 -154.2065870380 0.149E-03 0.2845582018 0.0099585083 2394.4753
188 -154.2065832704 0.148E-03 0.2845136386 0.0099586127 2397.1396
189 -154.2065961936 0.148E-03 0.2845801997 0.0099612095 2400.2593
190 -154.2065798850 0.148E-03 0.2845118362 0.0099575972 2412.1170
192 -154.2065809454 0.147E-03 0.2845056043 0.0099582158 2422.8580
193 -154.2065826372 0.146E-03 0.2844863529 0.0099594609 2430.6623
198 -154.2065571323 0.141E-03 0.2843108578 0.0099558209 2452.0176
214 -154.2065024608 0.133E-03 0.2841229011 0.0099422790 2458.5318
215 -154.2065139342 0.132E-03 0.2841698606 0.0099449886 2477.8198
217 -154.2065077581 0.131E-03 0.2841399462 0.0099436620 2485.3765
223 -154.2064700385 0.127E-03 0.2839410115 0.0099362822 2496.0132
224 -154.2064768895 0.126E-03 0.2839701411 0.0099378235 2519.5320
232 -154.2064653173 0.125E-03 0.2839185421 0.0099354021 2534.2352
244 -154.2065253047 0.122E-03 0.2842514498 0.0099466453 2544.3960
251 -154.2065207803 0.120E-03 0.2842379464 0.0099452710 2549.7718
253 -154.2065250405 0.123E-03 0.2842558211 0.0099461837 2554.3261
257 -154.2065318697 0.121E-03 0.2842922001 0.0099475006 2570.2718
263 -154.2065279768 0.119E-03 0.2842643747 0.0099470100 2587.8130
264 -154.2065185671 0.119E-03 0.2842108445 0.0099452260 2593.8670
270 -154.2065221898 0.117E-03 0.2842496032 0.0099452049 2618.8736
279 -154.2064954716 0.115E-03 0.2841253223 0.0099394985 2630.7294
284 -154.2064565711 0.112E-03 0.2839237576 0.0099316352 2657.6176
293 -154.2064906347 0.112E-03 0.2840853557 0.0099388214 2667.0532
298 -154.2064917949 0.112E-03 0.2840756578 0.0099395455 2672.8950
307 -154.2064823515 0.110E-03 0.2840356632 0.0099374201 2680.1580
310 -154.2064800650 0.109E-03 0.2840189706 0.0099371647 2700.9140
325 -154.2064246351 0.108E-03 0.2837422475 0.0099257416 2703.5481
328 -154.2064372713 0.107E-03 0.2838082457 0.0099281552 2716.5559
331 -154.2064346597 0.107E-03 0.2837936265 0.0099276609 2723.9505
342 -154.2064437688 0.106E-03 0.2837933393 0.0099311103 2736.8900
350 -154.2064546276 0.105E-03 0.2838417049 0.0099334981 2744.5813
357 -154.2064184595 0.101E-03 0.2836508032 0.0099264711 2752.6012
358 -154.2064222385 0.101E-03 0.2836721206 0.0099272037 2767.8867
364 -154.2064259107 0.999E-04 0.2836865977 0.0099280086 2773.6660
384 -154.2064130640 0.966E-04 0.2836555771 0.0099242144 2775.9559
386 -154.2064041655 0.963E-04 0.2836037912 0.0099226023 2779.7082
393 -154.2064030231 0.952E-04 0.2836028461 0.0099222083 2801.4023
405 -154.2064074136 0.928E-04 0.2836365591 0.0099226856 2813.4775
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 16.406902 GB ] [ VIRT MEM : 24.088135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27540.096441 s ] [ CPU TIME: 1886200.079867 s ] <<<<< ..
* Number of generators 13469855
.. >>>>> [ RES MEM : 16.406902 GB ] [ VIRT MEM : 24.088135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27540.125472 s ] [ CPU TIME: 1886200.108771 s ] <<<<< ..
* Number of selectors 13469855
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 13789620
* Number of fragmented tasks 7930
* Number of threads for PT2 72
* Memory (Gb) 13.70072224680334
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0842383656 0.115E-02 0.2948788146 0.0108628864 798.1843
4 -154.0847914555 0.975E-03 0.2977613225 0.0109719652 909.2318
5 -154.0843778584 0.847E-03 0.2956261722 0.0108923119 1080.9374
6 -154.0838031756 0.943E-03 0.2927834831 0.0107778886 1140.6774
7 -154.0834605622 0.871E-03 0.2907398739 0.0107181140 1237.8385
8 -154.0836619242 0.779E-03 0.2916618235 0.0107661258 1354.0060
9 -154.0840144028 0.727E-03 0.2930026871 0.0108545058 1459.3263
10 -154.0840400431 0.649E-03 0.2924469575 0.0108822392 1496.3473
12 -154.0839418647 0.525E-03 0.2917932187 0.0108644314 1625.0726
14 -154.0839140128 0.451E-03 0.2916319720 0.0108590846 1648.8063
15 -154.0840218235 0.434E-03 0.2924092867 0.0108725441 1690.2854
18 -154.0838825329 0.467E-03 0.2912278802 0.0108622490 1786.8013
19 -154.0838772931 0.441E-03 0.2913065619 0.0108604717 1864.2621
20 -154.0838438515 0.413E-03 0.2911529181 0.0108531174 1974.8112
22 -154.0839453246 0.381E-03 0.2917352030 0.0108715660 1986.2013
23 -154.0839283170 0.349E-03 0.2915263908 0.0108721109 1989.9907
24 -154.0839326054 0.334E-03 0.2916048119 0.0108708752 2074.6950
25 -154.0839064810 0.321E-03 0.2914194384 0.0108662242 2116.1951
27 -154.0838018582 0.327E-03 0.2907860059 0.0108494089 2189.3203
28 -154.0837110609 0.328E-03 0.2903537368 0.0108302572 2261.2772
29 -154.0836987009 0.316E-03 0.2903701532 0.0108244505 2294.5299
30 -154.0838287556 0.333E-03 0.2910525328 0.0108503946 2418.0333
32 -154.0837166820 0.343E-03 0.2904587593 0.0108288945 2444.3745
33 -154.0837042857 0.333E-03 0.2904721479 0.0108239867 2482.3393
34 -154.0836917336 0.324E-03 0.2903054000 0.0108245472 2545.6403
35 -154.0836322490 0.321E-03 0.2900831907 0.0108107366 2563.3495
36 -154.0836174852 0.313E-03 0.2899735680 0.0108084397 2569.9292
37 -154.0837285612 0.325E-03 0.2906497063 0.0108271995 2573.7183
39 -154.0836958856 0.305E-03 0.2904812256 0.0108198691 2603.8371
40 -154.0836721696 0.298E-03 0.2902560563 0.0108180834 2626.6232
41 -154.0835637832 0.296E-03 0.2896643867 0.0107973199 2717.2828
42 -154.0835461219 0.289E-03 0.2895391666 0.0107945640 2775.1444
43 -154.0835523152 0.282E-03 0.2895476138 0.0107963408 2795.5414
45 -154.0835990116 0.276E-03 0.2897546875 0.0108085477 2827.8392
47 -154.0835827662 0.264E-03 0.2895951091 0.0108081045 2919.8714
50 -154.0836841762 0.252E-03 0.2902676234 0.0108240108 2980.9313
53 -154.0838137100 0.255E-03 0.2909788708 0.0108481549 2998.0631
55 -154.0838280264 0.250E-03 0.2911939280 0.0108460791 3010.2203
56 -154.0838213535 0.246E-03 0.2912139594 0.0108426595 3021.2242
58 -154.0837622199 0.241E-03 0.2909586552 0.0108285418 3067.3430
61 -154.0837387836 0.233E-03 0.2908912668 0.0108224721 3108.0323
62 -154.0837242667 0.229E-03 0.2907833380 0.0108207950 3125.3845
63 -154.0837216875 0.226E-03 0.2908069757 0.0108193403 3155.3236
65 -154.0837354846 0.219E-03 0.2908639665 0.0108227966 3165.2214
67 -154.0837408686 0.214E-03 0.2908560069 0.0108254017 3202.6866
69 -154.0837686615 0.210E-03 0.2910865065 0.0108284814 3247.7683
78 -154.0837461473 0.194E-03 0.2911674142 0.0108167071 3289.8927
79 -154.0837237221 0.192E-03 0.2910482540 0.0108124553 3295.2404
80 -154.0836944123 0.192E-03 0.2908847153 0.0108069362 3330.0643
85 -154.0836284912 0.187E-03 0.2905462488 0.0107931309 3365.2443
86 -154.0836148316 0.185E-03 0.2904790078 0.0107902969 3379.1386
87 -154.0836226387 0.183E-03 0.2904799093 0.0107929959 3396.1140
91 -154.0835862632 0.189E-03 0.2902830180 0.0107865337 3421.0179
92 -154.0835579514 0.187E-03 0.2901432357 0.0107807243 3427.4017
93 -154.0835770577 0.186E-03 0.2902552645 0.0107840685 3435.9725
96 -154.0835898962 0.185E-03 0.2903929013 0.0107840070 3468.5416
97 -154.0835837401 0.183E-03 0.2903737384 0.0107823123 3472.8981
98 -154.0836067209 0.184E-03 0.2904561318 0.0107878876 3478.5102
100 -154.0836057892 0.181E-03 0.2904580992 0.0107874950 3501.2844
101 -154.0836036757 0.179E-03 0.2904645297 0.0107865568 3521.5662
104 -154.0836095550 0.170E-03 0.2904810275 0.0107883791 3542.3212
105 -154.0836031591 0.168E-03 0.2904765899 0.0107861358 3557.3714
107 -154.0835785249 0.167E-03 0.2903899521 0.0107802653 3586.3434
111 -154.0836154544 0.166E-03 0.2906079836 0.0107860009 3587.9312
112 -154.0836214534 0.164E-03 0.2905784323 0.0107893423 3609.1338
113 -154.0835827403 0.163E-03 0.2903228918 0.0107836783 3627.4795
114 -154.0835904022 0.162E-03 0.2903723763 0.0107847980 3659.2239
120 -154.0835924023 0.157E-03 0.2905254768 0.0107812949 3703.1272
123 -154.0835578364 0.156E-03 0.2903033473 0.0107756166 3716.6232
124 -154.0835321193 0.155E-03 0.2901527478 0.0107712943 3732.0635
125 -154.0835164385 0.155E-03 0.2900908340 0.0107676492 3740.7252
126 -154.0835226469 0.154E-03 0.2901355351 0.0107683754 3779.7156
129 -154.0835312376 0.150E-03 0.2901224589 0.0107718794 3799.8983
131 -154.0835091183 0.149E-03 0.2900061674 0.0107676350 3811.8187
134 -154.0834998377 0.148E-03 0.2899674462 0.0107654599 3838.8169
137 -154.0834955315 0.148E-03 0.2899271139 0.0107649676 3870.1747
141 -154.0835230207 0.147E-03 0.2900331461 0.0107714054 3884.9978
143 -154.0835830314 0.144E-03 0.2903502673 0.0107834522 3894.1893
144 -154.0835723434 0.143E-03 0.2902943810 0.0107813212 3934.7232
148 -154.0835534666 0.142E-03 0.2901967536 0.0107775042 3941.1230
152 -154.0835505487 0.140E-03 0.2901534156 0.0107781895 3976.8905
153 -154.0835679264 0.140E-03 0.2902541119 0.0107811519 3992.2351
154 -154.0835708763 0.139E-03 0.2902594203 0.0107819832 4036.8714
157 -154.0835566408 0.138E-03 0.2901853794 0.0107792865 4038.0655
158 -154.0835637937 0.137E-03 0.2902287898 0.0107803917 4052.3680
159 -154.0835511263 0.137E-03 0.2901497402 0.0107783666 4073.0473
162 -154.0835192703 0.135E-03 0.2899823335 0.0107721024 4075.6500
163 -154.0835002292 0.135E-03 0.2898843014 0.0107683481 4082.9345
165 -154.0834896460 0.134E-03 0.2898077562 0.0107668407 4112.7415
169 -154.0834928865 0.134E-03 0.2898438050 0.0107669441 4119.9492
170 -154.0835082553 0.134E-03 0.2899163939 0.0107701538 4130.0038
171 -154.0835082443 0.133E-03 0.2899174430 0.0107700464 4181.9243
174 -154.0835054475 0.131E-03 0.2899148879 0.0107691623 4187.6712
175 -154.0835477028 0.131E-03 0.2901520586 0.0107767337 4196.9196
176 -154.0835379627 0.130E-03 0.2901064461 0.0107747151 4206.0999
177 -154.0835381166 0.129E-03 0.2901077584 0.0107747089 4207.1536
180 -154.0835360988 0.128E-03 0.2900867084 0.0107747837 4218.9979
181 -154.0835518927 0.128E-03 0.2901669403 0.0107780967 4243.8182
182 -154.0835579341 0.127E-03 0.2901990381 0.0107791812 4257.0758
185 -154.0835488939 0.127E-03 0.2901351858 0.0107778290 4261.6838
186 -154.0835439561 0.126E-03 0.2901299583 0.0107762466 4263.5082
188 -154.0835381562 0.124E-03 0.2900266149 0.0107774045 4292.8364
190 -154.0835278783 0.124E-03 0.2899799775 0.0107751293 4312.5353
191 -154.0835271242 0.123E-03 0.2899854783 0.0107747332 4319.0474
193 -154.0835269491 0.122E-03 0.2899745848 0.0107749519 4335.8474
197 -154.0835350704 0.121E-03 0.2900259080 0.0107760600 4351.7674
198 -154.0835409562 0.122E-03 0.2900415512 0.0107778853 4355.8674
203 -154.0835564708 0.119E-03 0.2901538370 0.0107798851 4381.1746
207 -154.0835875752 0.118E-03 0.2904042463 0.0107829773 4400.6135
214 -154.0836245781 0.119E-03 0.2906707398 0.0107880265 4418.6977
215 -154.0835845388 0.120E-03 0.2903695821 0.0107827039 4456.7823
218 -154.0835880060 0.119E-03 0.2903959247 0.0107831560 4470.6567
226 -154.0836130833 0.121E-03 0.2905158994 0.0107880766 4515.1578
231 -154.0836131125 0.119E-03 0.2904762063 0.0107890623 4531.0601
232 -154.0836061466 0.118E-03 0.2904409593 0.0107876039 4535.7018
234 -154.0836375703 0.120E-03 0.2906188614 0.0107934201 4536.7437
235 -154.0836190763 0.121E-03 0.2905217879 0.0107899625 4549.0079
241 -154.0836233395 0.118E-03 0.2905773815 0.0107896178 4590.8928
247 -154.0836181031 0.118E-03 0.2905543017 0.0107885489 4596.1167
250 -154.0836025762 0.117E-03 0.2904750467 0.0107853467 4615.5570
255 -154.0836138285 0.114E-03 0.2905237098 0.0107878698 4648.5037
258 -154.0836275214 0.114E-03 0.2905904151 0.0107906602 4658.9561
261 -154.0836180004 0.113E-03 0.2905393140 0.0107888738 4663.9197
263 -154.0836189466 0.112E-03 0.2905532717 0.0107887866 4684.6308
265 -154.0836204155 0.112E-03 0.2905827696 0.0107884910 4693.6730
267 -154.0836240082 0.111E-03 0.2906043087 0.0107889895 4701.7928
270 -154.0836236276 0.110E-03 0.2905899045 0.0107892203 4709.2266
271 -154.0836328328 0.110E-03 0.2906529127 0.0107906071 4733.9554
272 -154.0836242268 0.110E-03 0.2906063660 0.0107889546 4779.7839
284 -154.0836142178 0.106E-03 0.2906062578 0.0107850819 4799.1247
285 -154.0836221154 0.106E-03 0.2906532617 0.0107864302 4839.0695
302 -154.0835810823 0.104E-03 0.2903880266 0.0107799419 4842.2043
305 -154.0835717841 0.104E-03 0.2903385171 0.0107781137 4847.5582
306 -154.0835641780 0.103E-03 0.2902975627 0.0107766701 4848.6993
========== ================= =========== =============== =============== =================
n_d = 25858418
Using pt2-matching weight in selection
# PT2 weight 0.7386532 1.353815
# Total weight 0.7386532 2.583318
.. >>>>> [ RES MEM : 16.772224 GB ] [ VIRT MEM : 22.390419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32453.915962 s ] [ CPU TIME: 2226310.782797 s ] <<<<< ..
* Number of generators 17584922
.. >>>>> [ RES MEM : 16.772224 GB ] [ VIRT MEM : 22.390419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32453.954619 s ] [ CPU TIME: 2226310.821316 s ] <<<<< ..
* Number of selectors 17584922
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.6812980 1.467786
# Total weight 0.6812980 2.800796
* Correlation ratio 0.9083822786102573
Summary at N_det = 18284663
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15463795 -154.02911242
# Excit. (au) 0.00000000 0.12552553
# Excit. (eV) 0.00000000 3.41572488
# PT2 -0.05178646 0.00009230 -0.05445175 0.00010348
# rPT2 -0.05127749 0.00009139 -0.05387120 0.00010238
#
# E+PT2 -154.20642441 0.00009230 -154.08356418 0.00010348
# E+rPT2 -154.20591544 0.00009139 -154.08298363 0.00010238
# Excit. (au) 0.00000000 0.00013053 0.12286023 0.00013866
# Excit. (eV) 0.00000000 0.00355181 3.34319843 0.00377315
# ============ ============================= =============================
N_det = 18284663
N_states = 2
N_sop = 451763
* State 1
< S^2 > = 1.555285659599703E-011
E = -154.154637949089
Variance = 0.283735198651671
PT norm = 9.962800956785046E-002
PT2 = -5.178645803546249E-002
rPT2 = -5.127749097727607E-002
E+PT2 = -154.206424407124 +/- 9.229620805703297E-005
E+rPT2 = -154.205915440066 +/- 9.138910354982025E-005
* State 2
< S^2 > = 1.392755131027903E-012
E = -154.029112423044
Variance = 0.290297562693939
PT norm = 0.103810741951417
PT2 = -5.445175498309825E-002
rPT2 = -5.387120280023247E-002
E+PT2 = -154.083564178028 +/- 1.034803808141698E-004
E+rPT2 = -154.082983625845 +/- 1.023770966136129E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.125525526044157 3.41572487779640
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.122860229096521 3.34319842538742
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.122931814221204 3.34514635660876
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.110790013731
Vee = 148.892023259947
Vecp = 0.000000000000000E+000
T = 154.225557024655
State 2
---------
Vnn = 98.8385717800406
Ven = -555.342075642486
Vee = 148.379367866837
Vecp = 0.000000000000000E+000
T = 154.095023572564
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0547 -154.21754971
-0.0590 -154.21460204
-0.0666 -154.21405867
-0.0736 -154.21357557
-0.0795 -154.21497521
-0.0948 -154.21518069
-0.1320 -154.21332914
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0590 -154.08913284 0.12841687 3.49440229
-0.0631 -154.08850053 0.12610150 3.43139802
-0.0672 -154.08903249 0.12502618 3.40213692
-0.0735 -154.08878149 0.12479409 3.39582138
-0.0803 -154.08897056 0.12600466 3.42876273
-0.0964 -154.08971544 0.12546525 3.41408460
-0.1328 -154.08895262 0.12437652 3.38445885
=========== =================== =================== ===================
* Number of unique beta determinants 2127734
* Number of unique alpha determinants 2127734
.. >>>>> [ RES MEM : 25.100548 GB ] [ VIRT MEM : 34.578396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39561.536728 s ] [ CPU TIME: 2720054.850276 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 44088315
* Number of threads for diagonalization 72
* Memory(Gb) 64.75585193559527
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1546315542 0.000002 0.113E-02 -153.8386071179 0.120549 0.197E+00
2 -154.1596033407 0.000000 0.124E-03 -154.0094258387 0.008294 0.203E-01
3 -154.1597267201 0.000000 0.161E-04 -154.0338732584 0.001882 0.179E-02
4 -154.1597485862 0.000000 0.920E-06 -154.0369810468 0.000541 0.387E-03
5 -154.1597512091 0.000000 0.240E-06 -154.0376512447 0.000158 0.678E-04
6 -154.1597517291 0.000000 0.514E-07 -154.0378051233 0.000055 0.136E-04
7 -154.1597518756 0.000000 0.138E-07 -154.0378372933 0.000037 0.306E-05
8 -154.1597519108 0.000000 0.349E-08 -154.0378445944 0.000034 0.106E-05
9 -154.1597519179 0.000000 0.669E-09 -154.0378461086 0.000030 0.103E-05
10 -154.1597519195 0.000000 0.140E-09 -154.0378459799 0.000015 0.141E-05
11 -154.1597519198 0.000000 0.294E-10 -154.0378458726 0.000003 0.284E-06
12 -154.1597519199 0.000000 0.712E-11 -154.0378460852 0.000000 0.500E-07
13 -154.1597519199 0.000000 0.167E-11 -154.0378461649 0.000000 0.102E-07
14 -154.1597519199 0.000000 0.334E-12 -154.0378461856 0.000000 0.280E-08
1 -154.1597519199 0.000000 0.334E-12 -154.0378461856 0.000000 0.280E-08
2 -154.1597519199 0.000000 0.114E-12 -154.0378461905 0.000000 0.111E-08
3 -154.1597519199 0.000000 0.318E-13 -154.0378461929 0.000000 0.448E-09
4 -154.1597519199 0.000000 0.935E-14 -154.0378461940 0.000000 0.151E-09
5 -154.1597519199 0.000000 0.211E-14 -154.0378461943 0.000000 0.741E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 75.691940 GB ] [ VIRT MEM : 85.166302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173315.598156 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 24.777054 GB ] [ VIRT MEM : 34.249779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173320.586164 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1597519199008
* S^2 of state 1 0.3883075654102652E-14
* Energy of state 2 -154.0378461942614
* S^2 of state 2 0.2927393189365485E-08
* Saved determinants 44088315
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.6812980 1.467786
# Total weight 0.6812980 2.810517
.. >>>>> [ RES MEM : 24.168579 GB ] [ VIRT MEM : 29.756214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173985.585761 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 42559365
.. >>>>> [ RES MEM : 24.168579 GB ] [ VIRT MEM : 29.756214 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 173985.677856 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 42559365
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1597519199008
* PT2 Energy denominator -154.0378461942614
.. >>>>> [ RES MEM : 39.035091 GB ] [ VIRT MEM : 44.675980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174027.194504 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 8193634
.. >>>>> [ RES MEM : 39.035091 GB ] [ VIRT MEM : 44.675980 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 174027.211698 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 8193634
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 8415491
* Number of fragmented tasks 5289
* Number of threads for PT2 72
* Memory (Gb) 18.87760747663677
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2067378548 0.208E-02 0.2603609705 0.0089006071 1114.1971
4 -154.2066783577 0.144E-02 0.2605249301 0.0088653752 1301.5234
5 -154.2062023267 0.120E-02 0.2583111327 0.0087675889 1480.7458
6 -154.2062587948 0.913E-03 0.2585658593 0.0087824938 1670.3259
7 -154.2061969632 0.743E-03 0.2585904724 0.0087561058 1778.6128
8 -154.2066442469 0.779E-03 0.2611743848 0.0088392442 1949.8317
9 -154.2061374684 0.858E-03 0.2579922767 0.0087595839 2101.8491
10 -154.2058787565 0.833E-03 0.2564640949 0.0087160091 2127.2322
11 -154.2060440811 0.744E-03 0.2575286509 0.0087401628 2144.5094
12 -154.2063452128 0.735E-03 0.2591754627 0.0087954851 2235.7079
13 -154.2065305774 0.644E-03 0.2600828129 0.0088354758 2255.2501
14 -154.2068127198 0.659E-03 0.2619670450 0.0088766715 2325.2443
15 -154.2067737591 0.614E-03 0.2614564518 0.0088790763 2391.8275
17 -154.2068879542 0.660E-03 0.2619754291 0.0089033440 2401.3851
18 -154.2067511603 0.637E-03 0.2613476824 0.0088752363 2457.3041
19 -154.2068004024 0.604E-03 0.2617287684 0.0088800362 2591.0148
20 -154.2067338743 0.556E-03 0.2610737214 0.0088767420 2669.4194
22 -154.2066732634 0.517E-03 0.2608894118 0.0088615914 2717.5624
24 -154.2067031060 0.483E-03 0.2612792953 0.0088600185 2740.9827
25 -154.2066622654 0.462E-03 0.2611286726 0.0088508729 2762.8427
26 -154.2067000479 0.445E-03 0.2612502730 0.0088618368 2786.0910
27 -154.2067873972 0.437E-03 0.2617454283 0.0088770082 2922.7370
28 -154.2068320657 0.413E-03 0.2620175314 0.0088841083 2985.2658
29 -154.2069109147 0.404E-03 0.2624380882 0.0088991134 3072.9755
30 -154.2069516308 0.385E-03 0.2626184777 0.0089072310 3128.8861
32 -154.2071162555 0.381E-03 0.2634444073 0.0089405793 3138.1212
33 -154.2070523308 0.378E-03 0.2630305433 0.0089302596 3187.8227
34 -154.2071267332 0.374E-03 0.2633876344 0.0089465071 3252.7006
35 -154.2071601730 0.364E-03 0.2635893147 0.0089520933 3273.4913
36 -154.2071650108 0.354E-03 0.2636110693 0.0089525272 3277.4533
37 -154.2071860386 0.345E-03 0.2637806087 0.0089543327 3323.2236
39 -154.2071225211 0.323E-03 0.2634775797 0.0089406978 3331.5238
40 -154.2071931489 0.323E-03 0.2639488834 0.0089514974 3413.9376
42 -154.2072808405 0.312E-03 0.2644001881 0.0089682845 3462.3984
43 -154.2072788543 0.306E-03 0.2643596059 0.0089687003 3506.2282
46 -154.2071760350 0.301E-03 0.2637728683 0.0089499582 3516.2973
47 -154.2071215504 0.285E-03 0.2634599370 0.0089403567 3518.0863
48 -154.2072140937 0.286E-03 0.2638663681 0.0089607429 3536.1426
49 -154.2071260241 0.294E-03 0.2633892758 0.0089438680 3540.0162
50 -154.2071449572 0.288E-03 0.2633733879 0.0089511529 3576.0261
51 -154.2072039433 0.290E-03 0.2636407257 0.0089643722 3589.5696
52 -154.2071568811 0.289E-03 0.2633959566 0.0089556603 3623.8720
54 -154.2071505733 0.280E-03 0.2634142311 0.0089529617 3652.8617
58 -154.2070546010 0.270E-03 0.2630142890 0.0089315655 3664.7106
59 -154.2070855618 0.263E-03 0.2632269211 0.0089357292 3672.6420
60 -154.2070746796 0.259E-03 0.2631793853 0.0089334278 3678.9695
61 -154.2070766483 0.254E-03 0.2631387020 0.0089359048 3681.7427
62 -154.2070385153 0.254E-03 0.2629489255 0.0089281886 3734.8911
64 -154.2070074979 0.247E-03 0.2627909287 0.0089219474 3736.3622
68 -154.2070359262 0.242E-03 0.2629045216 0.0089285489 3753.7943
70 -154.2070971956 0.239E-03 0.2632417555 0.0089398671 3778.6701
71 -154.2070773632 0.236E-03 0.2631260287 0.0089365855 3785.0622
73 -154.2070709678 0.231E-03 0.2631535867 0.0089335505 3793.3652
74 -154.2070559961 0.228E-03 0.2631088263 0.0089294774 3835.4347
76 -154.2070594955 0.222E-03 0.2631298697 0.0089302566 3863.3406
77 -154.2070689995 0.220E-03 0.2632069544 0.0089311683 3872.3215
78 -154.2070913538 0.218E-03 0.2633209808 0.0089359277 3889.3018
80 -154.2070523320 0.219E-03 0.2630833002 0.0089298144 3904.6978
82 -154.2070169268 0.218E-03 0.2629584322 0.0089206486 3939.5014
84 -154.2070132610 0.213E-03 0.2629184440 0.0089206309 3971.8804
86 -154.2069970157 0.210E-03 0.2628534072 0.0089168303 3986.8326
87 -154.2070138308 0.208E-03 0.2629419963 0.0089199780 4003.8693
90 -154.2069962441 0.203E-03 0.2628177629 0.0089172232 4006.1737
91 -154.2069728081 0.202E-03 0.2626466470 0.0089141835 4026.8367
92 -154.2069645111 0.200E-03 0.2625436541 0.0089141850 4068.2180
96 -154.2069354875 0.196E-03 0.2623633467 0.0089095286 4098.0115
101 -154.2070174160 0.206E-03 0.2627922952 0.0089263742 4100.4694
103 -154.2070314509 0.204E-03 0.2628410466 0.0089296619 4119.1950
104 -154.2070199118 0.202E-03 0.2627833827 0.0089271485 4165.1280
109 -154.2070137315 0.199E-03 0.2626577208 0.0089284254 4199.4269
111 -154.2070029079 0.197E-03 0.2625962719 0.0089262404 4203.5623
113 -154.2070047339 0.194E-03 0.2625888665 0.0089270351 4255.8543
122 -154.2071060786 0.202E-03 0.2631138625 0.0089476197 4278.1972
123 -154.2070745174 0.203E-03 0.2629482535 0.0089414680 4313.5114
125 -154.2070765207 0.200E-03 0.2630205367 0.0089400093 4325.2877
126 -154.2070568154 0.199E-03 0.2629128392 0.0089361599 4369.8837
128 -154.2070489865 0.196E-03 0.2628679854 0.0089343031 4379.9870
131 -154.2070612570 0.195E-03 0.2628882138 0.0089381268 4392.2980
134 -154.2070674696 0.190E-03 0.2629552652 0.0089382488 4399.3406
135 -154.2070757836 0.189E-03 0.2630468803 0.0089385383 4414.9437
137 -154.2071095221 0.194E-03 0.2632761829 0.0089435073 4454.0818
141 -154.2070620234 0.191E-03 0.2629955668 0.0089352339 4456.9451
142 -154.2070484439 0.189E-03 0.2628949063 0.0089334669 4465.3318
143 -154.2070727512 0.189E-03 0.2630546253 0.0089372636 4474.4180
144 -154.2070836809 0.188E-03 0.2631299528 0.0089387848 4492.7986
147 -154.2070980595 0.185E-03 0.2631508132 0.0089433056 4538.1287
149 -154.2070929153 0.184E-03 0.2631365913 0.0089419680 4544.3783
151 -154.2070797791 0.181E-03 0.2630863070 0.0089389012 4547.3901
152 -154.2070852941 0.180E-03 0.2631173271 0.0089398939 4574.3998
155 -154.2070733635 0.178E-03 0.2630441682 0.0089378692 4601.0084
157 -154.2071126541 0.180E-03 0.2632494230 0.0089454129 4618.2966
158 -154.2071191674 0.179E-03 0.2632849329 0.0089466452 4635.3466
159 -154.2071320347 0.177E-03 0.2634324992 0.0089466179 4648.4459
163 -154.2071324752 0.175E-03 0.2634708489 0.0089456802 4655.2005
165 -154.2071168136 0.174E-03 0.2633842908 0.0089427204 4675.5023
168 -154.2070926537 0.172E-03 0.2632449391 0.0089384303 4703.3686
169 -154.2070731529 0.172E-03 0.2631333220 0.0089348297 4705.9017
170 -154.2070722615 0.171E-03 0.2631370931 0.0089343864 4725.6626
171 -154.2070907631 0.171E-03 0.2632352390 0.0089379383 4730.2829
172 -154.2070765865 0.171E-03 0.2631463614 0.0089355259 4737.7920
174 -154.2070876676 0.169E-03 0.2632071382 0.0089376747 4748.8086
175 -154.2070736401 0.169E-03 0.2631135853 0.0089354979 4771.9587
176 -154.2070654754 0.168E-03 0.2630700812 0.0089338287 4785.5841
181 -154.2070794095 0.165E-03 0.2632026534 0.0089348257 4849.9141
189 -154.2071017111 0.159E-03 0.2633021281 0.0089399807 4888.6190
194 -154.2070722933 0.156E-03 0.2631334648 0.0089346346 4915.2322
201 -154.2070316151 0.152E-03 0.2628876795 0.0089275867 4929.7909
205 -154.2070454031 0.150E-03 0.2629582324 0.0089304048 4940.4788
212 -154.2070477878 0.146E-03 0.2629923098 0.0089302775 4967.4346
213 -154.2070390058 0.146E-03 0.2629304424 0.0089289989 4983.9604
215 -154.2070245055 0.145E-03 0.2628639941 0.0089258306 4988.9743
217 -154.2070450812 0.147E-03 0.2629779371 0.0089296622 4993.4906
218 -154.2070595308 0.147E-03 0.2630553016 0.0089324190 5012.2054
220 -154.2070457576 0.143E-03 0.2629923000 0.0089293257 5023.0560
224 -154.2070105307 0.142E-03 0.2628191715 0.0089221274 5038.5435
226 -154.2070148917 0.141E-03 0.2628364452 0.0089231171 5041.3250
229 -154.2070100203 0.138E-03 0.2628408731 0.0089212751 5052.5236
232 -154.2069925283 0.137E-03 0.2627633248 0.0089175059 5106.6111
245 -154.2069918289 0.131E-03 0.2627489139 0.0089176504 5114.2737
248 -154.2069694658 0.131E-03 0.2626308314 0.0089133946 5122.7020
250 -154.2069692978 0.130E-03 0.2626256338 0.0089134367 5132.0919
251 -154.2069588157 0.130E-03 0.2625688068 0.0089114295 5178.7439
255 -154.2069618424 0.128E-03 0.2625702397 0.0089125621 5184.3349
258 -154.2069542962 0.127E-03 0.2625522675 0.0089105600 5212.4124
263 -154.2069650490 0.125E-03 0.2626147884 0.0089123907 5215.5148
264 -154.2069531824 0.126E-03 0.2625450703 0.0089102826 5222.9129
270 -154.2069050238 0.125E-03 0.2622646229 0.0089018308 5251.2038
277 -154.2068925040 0.124E-03 0.2622040996 0.0088990572 5280.2120
284 -154.2068901538 0.121E-03 0.2622103249 0.0088979413 5286.0958
287 -154.2069073400 0.121E-03 0.2622966576 0.0089012790 5298.5193
288 -154.2069066994 0.121E-03 0.2623003511 0.0089009892 5307.5143
289 -154.2069045867 0.120E-03 0.2622866786 0.0089006664 5312.0341
290 -154.2068994315 0.120E-03 0.2622582413 0.0088997406 5326.9213
292 -154.2069010106 0.119E-03 0.2622616693 0.0089001736 5351.2704
293 -154.2068996001 0.119E-03 0.2622606930 0.0088996801 5358.8648
297 -154.2069051118 0.118E-03 0.2622786968 0.0089010359 5381.1689
307 -154.2069079809 0.117E-03 0.2623194616 0.0089006619 5405.6285
317 -154.2069038102 0.115E-03 0.2623023280 0.0088996396 5445.9555
328 -154.2068954103 0.113E-03 0.2622491770 0.0088982418 5454.0479
330 -154.2069055191 0.113E-03 0.2623035608 0.0089001551 5462.6340
335 -154.2068954977 0.112E-03 0.2622567004 0.0088980001 5486.4910
343 -154.2068831352 0.109E-03 0.2622097574 0.0088947717 5495.5553
346 -154.2068767393 0.109E-03 0.2621749532 0.0088935626 5520.9719
352 -154.2068686526 0.107E-03 0.2621224267 0.0088923389 5530.1765
359 -154.2068415320 0.107E-03 0.2619655078 0.0088874633 5543.1946
362 -154.2068255916 0.107E-03 0.2618691607 0.0088846667 5555.4190
364 -154.2068238736 0.106E-03 0.2618682030 0.0088841304 5566.1035
369 -154.2068233285 0.105E-03 0.2618573994 0.0088841959 5571.9276
371 -154.2068168482 0.104E-03 0.2618244740 0.0088829556 5581.7544
372 -154.2068249322 0.104E-03 0.2618710609 0.0088843959 5602.6076
378 -154.2068294231 0.103E-03 0.2619163188 0.0088846839 5621.6046
390 -154.2068766792 0.101E-03 0.2621638462 0.0088937577 5623.3586
392 -154.2068780492 0.101E-03 0.2621759261 0.0088938815 5631.2893
395 -154.2068689929 0.100E-03 0.2621446479 0.0088916830 5644.6545
398 -154.2068651207 0.997E-04 0.2621234530 0.0088909849 5646.4575
402 -154.2068476994 0.997E-04 0.2620203831 0.0088880100 5659.3869
406 -154.2068340452 0.995E-04 0.2619440101 0.0088855940 5667.4456
411 -154.2068219027 0.990E-04 0.2618744121 0.0088834526 5669.5085
414 -154.2068265399 0.985E-04 0.2619039390 0.0088842533 5677.7067
418 -154.2068188439 0.979E-04 0.2618615234 0.0088828463 5688.0834
420 -154.2068275257 0.977E-04 0.2619121612 0.0088844780 5706.9886
430 -154.2068553984 0.968E-04 0.2620682912 0.0088896168 5727.4026
440 -154.2068495688 0.943E-04 0.2620472570 0.0088882380 5740.4647
450 -154.2068676876 0.932E-04 0.2621402304 0.0088917440 5757.5076
451 -154.2068671538 0.930E-04 0.2621438320 0.0088914586 5780.6472
469 -154.2068335774 0.907E-04 0.2619628466 0.0088852506 5781.6472
473 -154.2068352535 0.901E-04 0.2619765065 0.0088854409 5792.7598
474 -154.2068329661 0.899E-04 0.2619633366 0.0088850091 5802.1583
480 -154.2068288397 0.890E-04 0.2619619303 0.0088837010 5814.1279
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 34.643536 GB ] [ VIRT MEM : 43.985958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179920.145301 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 34573425
.. >>>>> [ RES MEM : 34.643536 GB ] [ VIRT MEM : 43.985958 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 179920.221051 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 34573425
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 34899448
* Number of fragmented tasks 8156
* Number of threads for PT2 72
* Memory (Gb) 20.18168195243925
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0835940693 0.110E-02 0.2473595725 0.0089280171 1617.0406
4 -154.0836803579 0.769E-03 0.2485403103 0.0089249398 1875.7408
5 -154.0837609193 0.572E-03 0.2491140344 0.0089454697 2148.9150
6 -154.0835400309 0.516E-03 0.2482023560 0.0088904424 2357.9354
7 -154.0833496212 0.480E-03 0.2471843672 0.0088492776 2606.9911
8 -154.0833682216 0.372E-03 0.2474661240 0.0088520448 2755.8238
9 -154.0835419301 0.367E-03 0.2482078201 0.0088888023 2995.1647
11 -154.0841829621 0.606E-03 0.2519024026 0.0090017555 3150.4377
12 -154.0839407295 0.578E-03 0.2507571891 0.0089507574 3319.7460
14 -154.0837610227 0.547E-03 0.2498305726 0.0089155271 3468.0084
15 -154.0836910409 0.513E-03 0.2493572287 0.0089058543 3643.9973
18 -154.0840178939 0.447E-03 0.2514080648 0.0089574005 3745.8798
19 -154.0839560454 0.416E-03 0.2511019331 0.0089439989 3933.7148
20 -154.0842485563 0.493E-03 0.2526289446 0.0090008249 4152.0077
22 -154.0841207788 0.519E-03 0.2518134356 0.0089817326 4161.3771
23 -154.0841694024 0.498E-03 0.2520958507 0.0089902246 4322.4871
25 -154.0843097904 0.484E-03 0.2532771878 0.0090042183 4416.6826
27 -154.0844862117 0.478E-03 0.2542283198 0.0090375333 4570.2926
28 -154.0844519901 0.463E-03 0.2541318594 0.0090276822 4732.4047
29 -154.0843413211 0.460E-03 0.2534644291 0.0090086117 4879.0506
30 -154.0844410638 0.456E-03 0.2539963947 0.0090269102 5042.3634
32 -154.0845160819 0.422E-03 0.2544693664 0.0090397527 5172.8319
33 -154.0844947965 0.409E-03 0.2544164519 0.0090335132 5249.9229
34 -154.0843900615 0.408E-03 0.2537363232 0.0090184133 5364.8147
35 -154.0843743721 0.396E-03 0.2536845723 0.0090141036 5425.7710
36 -154.0844874882 0.388E-03 0.2543310809 0.0090348420 5517.2543
38 -154.0843857624 0.382E-03 0.2537015403 0.0090174523 5601.2352
39 -154.0842943657 0.383E-03 0.2531713207 0.0090012780 5609.4441
40 -154.0842486710 0.376E-03 0.2529787070 0.0089913223 5631.6231
41 -154.0842235932 0.368E-03 0.2526829301 0.0089921589 5838.3210
42 -154.0842127084 0.359E-03 0.2526204590 0.0089908785 5850.4402
43 -154.0841619147 0.352E-03 0.2522403967 0.0089864478 6018.0943
45 -154.0840662711 0.345E-03 0.2518037057 0.0089661140 6106.4215
47 -154.0841819822 0.334E-03 0.2525008915 0.0089857370 6161.4641
48 -154.0842522665 0.335E-03 0.2529243890 0.0089977305 6259.0562
49 -154.0842571807 0.325E-03 0.2529832574 0.0089977739 6276.2099
50 -154.0842672315 0.318E-03 0.2530397637 0.0089994819 6308.1214
51 -154.0842996447 0.315E-03 0.2532442171 0.0090049108 6412.2216
52 -154.0843716141 0.317E-03 0.2536077485 0.0090190866 6466.2921
53 -154.0844028828 0.304E-03 0.2537502112 0.0090258989 6508.7046
55 -154.0844312566 0.294E-03 0.2539443145 0.0090304937 6545.1347
58 -154.0843972587 0.274E-03 0.2538162342 0.0090223819 6559.5527
59 -154.0843847150 0.267E-03 0.2536298975 0.0090241227 6565.3486
60 -154.0843545807 0.264E-03 0.2535416647 0.0090161525 6691.1801
61 -154.0843276810 0.261E-03 0.2534124231 0.0090105610 6696.4890
62 -154.0842907313 0.260E-03 0.2531714444 0.0090046550 6709.2606
63 -154.0843242174 0.254E-03 0.2534152023 0.0090094296 6751.6684
64 -154.0843284226 0.250E-03 0.2534186210 0.0090109579 6754.3441
65 -154.0843383807 0.246E-03 0.2534710489 0.0090131570 6808.1061
67 -154.0843557872 0.237E-03 0.2536627862 0.0090137987 6812.5282
68 -154.0843506539 0.234E-03 0.2536660415 0.0090118433 6927.3643
73 -154.0844510647 0.229E-03 0.2540975965 0.0090341266 6968.0877
74 -154.0844159930 0.229E-03 0.2539068923 0.0090275579 7009.6312
75 -154.0844361495 0.227E-03 0.2539991916 0.0090316654 7018.8275
77 -154.0844353269 0.221E-03 0.2539634589 0.0090321072 7024.9047
78 -154.0844244871 0.219E-03 0.2538909850 0.0090301989 7097.6032
80 -154.0844316892 0.219E-03 0.2538401583 0.0090345231 7135.4929
82 -154.0844178081 0.217E-03 0.2538173850 0.0090301558 7161.0398
83 -154.0844378072 0.215E-03 0.2538919066 0.0090350316 7166.6062
84 -154.0844217145 0.213E-03 0.2537766387 0.0090327608 7247.0324
85 -154.0844358784 0.211E-03 0.2538511028 0.0090354497 7271.2616
86 -154.0844115554 0.210E-03 0.2537144512 0.0090308212 7284.1070
87 -154.0843846093 0.209E-03 0.2535804273 0.0090251719 7324.6503
89 -154.0844346463 0.214E-03 0.2538523769 0.0090348867 7344.9492
91 -154.0844309675 0.209E-03 0.2538659645 0.0090332296 7408.6362
92 -154.0844575114 0.206E-03 0.2541063320 0.0090353374 7444.5829
93 -154.0844703382 0.204E-03 0.2541987575 0.0090372265 7469.5323
97 -154.0844744653 0.197E-03 0.2541773870 0.0090389817 7512.0501
98 -154.0844452129 0.197E-03 0.2539814196 0.0090345363 7534.3382
100 -154.0844678335 0.196E-03 0.2541073424 0.0090387435 7551.4535
103 -154.0844251337 0.192E-03 0.2537957377 0.0090332171 7600.2720
104 -154.0844105481 0.190E-03 0.2536774312 0.0090315792 7641.7682
105 -154.0844275998 0.189E-03 0.2537973444 0.0090337798 7677.2500
107 -154.0844674442 0.188E-03 0.2539984607 0.0090421280 7710.0693
110 -154.0844992742 0.186E-03 0.2541804761 0.0090476194 7722.3028
111 -154.0845101249 0.185E-03 0.2542658237 0.0090487631 7807.4577
113 -154.0844927919 0.182E-03 0.2541603376 0.0090454344 7852.2683
114 -154.0844821776 0.180E-03 0.2541093025 0.0090432214 7859.8505
115 -154.0844583423 0.180E-03 0.2539385023 0.0090399167 7866.4324
120 -154.0844331765 0.177E-03 0.2538493870 0.0090344030 7913.9880
122 -154.0844198708 0.175E-03 0.2537370725 0.0090330920 7969.5944
123 -154.0844011962 0.174E-03 0.2536418628 0.0090293165 7994.2261
124 -154.0844096525 0.173E-03 0.2536744719 0.0090312685 8030.0050
125 -154.0844280064 0.173E-03 0.2537791059 0.0090344742 8064.5702
126 -154.0844299765 0.171E-03 0.2538007586 0.0090346669 8087.3458
127 -154.0844268172 0.170E-03 0.2538171376 0.0090331435 8117.0483
128 -154.0844092935 0.169E-03 0.2537125499 0.0090300640 8144.6006
129 -154.0844029872 0.168E-03 0.2536763620 0.0090288997 8156.7436
131 -154.0844068086 0.167E-03 0.2536983802 0.0090294472 8182.9586
133 -154.0843984123 0.164E-03 0.2536155823 0.0090292237 8207.2717
135 -154.0844025938 0.162E-03 0.2536290055 0.0090302529 8248.1014
137 -154.0844018177 0.160E-03 0.2536419204 0.0090295075 8297.9578
138 -154.0843555279 0.161E-03 0.2534244205 0.0090196665 8301.2944
139 -154.0843389365 0.161E-03 0.2533255420 0.0090167550 8304.3516
140 -154.0843308236 0.160E-03 0.2533047733 0.0090145136 8306.8293
141 -154.0843372678 0.159E-03 0.2533334066 0.0090160690 8361.1631
142 -154.0843189341 0.159E-03 0.2532106042 0.0090134104 8367.3680
143 -154.0843191495 0.157E-03 0.2532450535 0.0090125677 8381.6842
144 -154.0843107085 0.157E-03 0.2531937270 0.0090110742 8388.8366
145 -154.0843341950 0.155E-03 0.2533353748 0.0090154095 8429.1211
146 -154.0843538545 0.155E-03 0.2534638083 0.0090185168 8430.3746
147 -154.0843722287 0.155E-03 0.2535749728 0.0090215882 8457.9208
148 -154.0843859860 0.155E-03 0.2536311145 0.0090246665 8533.7824
152 -154.0843784115 0.153E-03 0.2535521250 0.0090246527 8537.3253
153 -154.0843614935 0.153E-03 0.2535026362 0.0090196925 8618.0790
154 -154.0843653112 0.152E-03 0.2535311607 0.0090202046 8627.5060
155 -154.0843907075 0.154E-03 0.2536398876 0.0090258503 8670.5752
156 -154.0843768336 0.153E-03 0.2535665154 0.0090231090 8680.7188
157 -154.0843913735 0.153E-03 0.2536261314 0.0090264646 8693.3749
158 -154.0843870715 0.152E-03 0.2535862574 0.0090261599 8715.4118
160 -154.0843919028 0.153E-03 0.2535297622 0.0090296856 8774.8837
163 -154.0843663187 0.151E-03 0.2533946441 0.0090246944 8828.4823
165 -154.0843576727 0.150E-03 0.2533717205 0.0090224896 8840.6415
168 -154.0843387627 0.148E-03 0.2533082747 0.0090178814 8852.7599
169 -154.0843421778 0.147E-03 0.2533023337 0.0090193392 8909.4483
170 -154.0843269706 0.147E-03 0.2532114498 0.0090166509 8981.1477
174 -154.0843627442 0.142E-03 0.2534558045 0.0090223061 9003.3437
175 -154.0843756315 0.142E-03 0.2534982774 0.0090255201 9016.9919
176 -154.0843790126 0.141E-03 0.2535272889 0.0090257864 9046.5097
177 -154.0843790967 0.140E-03 0.2535143395 0.0090261911 9111.5913
181 -154.0843843399 0.138E-03 0.2535540238 0.0090267445 9133.0223
182 -154.0843901599 0.137E-03 0.2535794649 0.0090281640 9137.8227
185 -154.0843832962 0.135E-03 0.2535459206 0.0090268814 9212.2528
189 -154.0843544005 0.135E-03 0.2534005380 0.0090210941 9225.2283
190 -154.0843532731 0.134E-03 0.2534069371 0.0090206770 9248.8020
191 -154.0843461644 0.133E-03 0.2533781060 0.0090190517 9276.4304
193 -154.0843472044 0.133E-03 0.2533895568 0.0090190591 9291.4380
194 -154.0843230457 0.134E-03 0.2532546057 0.0090146039 9331.4923
196 -154.0842987229 0.134E-03 0.2531076414 0.0090105579 9347.3571
197 -154.0842987434 0.134E-03 0.2531142902 0.0090103915 9371.5325
198 -154.0843013218 0.133E-03 0.2531300589 0.0090108515 9379.6088
201 -154.0843109814 0.131E-03 0.2531766554 0.0090128753 9405.3832
203 -154.0843323133 0.132E-03 0.2532951556 0.0090169058 9441.2502
206 -154.0843733865 0.135E-03 0.2535231045 0.0090242592 9459.9421
207 -154.0843750004 0.135E-03 0.2535252827 0.0090247752 9463.8476
208 -154.0843729482 0.134E-03 0.2535362786 0.0090238688 9489.9248
214 -154.0843321332 0.132E-03 0.2532834104 0.0090172656 9525.0699
215 -154.0843266372 0.131E-03 0.2532545852 0.0090161631 9545.1206
217 -154.0843348230 0.130E-03 0.2532925316 0.0090178465 9580.6673
218 -154.0843340894 0.130E-03 0.2532863541 0.0090176659 9607.3813
220 -154.0843377248 0.129E-03 0.2533102918 0.0090180566 9623.5221
221 -154.0843436878 0.128E-03 0.2533262295 0.0090196622 9650.6926
224 -154.0843699558 0.128E-03 0.2534950439 0.0090238703 9654.3472
226 -154.0843472547 0.128E-03 0.2533628198 0.0090197519 9670.8169
227 -154.0843547159 0.127E-03 0.2534172455 0.0090208583 9673.6225
228 -154.0843465115 0.127E-03 0.2533612223 0.0090196650 9710.1833
229 -154.0843428667 0.126E-03 0.2533307965 0.0090193476 9758.3485
231 -154.0843355786 0.126E-03 0.2533084213 0.0090175079 9761.3821
232 -154.0843389403 0.125E-03 0.2533348423 0.0090178282 9797.1052
234 -154.0843200456 0.125E-03 0.2532291161 0.0090143084 9799.8939
235 -154.0843128527 0.124E-03 0.2531795725 0.0090131811 9820.2601
239 -154.0843059104 0.123E-03 0.2531183789 0.0090123716 9824.5729
241 -154.0842920852 0.122E-03 0.2530507478 0.0090095377 9847.0220
242 -154.0843186907 0.125E-03 0.2531893981 0.0090146171 9906.9849
248 -154.0842869847 0.124E-03 0.2529931987 0.0090095243 9938.6653
251 -154.0842727493 0.123E-03 0.2529318577 0.0090063671 9967.0799
253 -154.0842553912 0.123E-03 0.2528314403 0.0090031688 10006.8614
257 -154.0842586569 0.121E-03 0.2528541416 0.0090036522 10054.5811
260 -154.0842618233 0.121E-03 0.2528763308 0.0090041795 10089.6174
263 -154.0842441716 0.121E-03 0.2527651651 0.0090012172 10092.5113
264 -154.0842489891 0.121E-03 0.2527925433 0.0090020787 10133.2953
265 -154.0842577260 0.121E-03 0.2528406174 0.0090037657 10140.8427
267 -154.0842744426 0.122E-03 0.2529266183 0.0090071708 10143.9273
268 -154.0842709400 0.122E-03 0.2529195359 0.0090061735 10185.0916
271 -154.0842695493 0.121E-03 0.2529025976 0.0090063025 10190.4301
272 -154.0842709918 0.121E-03 0.2529151071 0.0090064316 10233.3816
277 -154.0842781993 0.120E-03 0.2529333193 0.0090084253 10262.7420
279 -154.0842804622 0.120E-03 0.2529779514 0.0090079576 10269.4317
280 -154.0842767666 0.120E-03 0.2529563655 0.0090072519 10292.7342
284 -154.0842937800 0.119E-03 0.2530525963 0.0090101288 10296.3967
286 -154.0843150471 0.120E-03 0.2531738475 0.0090140312 10300.9123
287 -154.0843078008 0.120E-03 0.2531235237 0.0090129785 10306.8063
288 -154.0843083401 0.119E-03 0.2531417631 0.0090126759 10321.4484
289 -154.0843159444 0.119E-03 0.2531920262 0.0090138511 10359.2797
292 -154.0843161428 0.119E-03 0.2531879724 0.0090139666 10363.4846
293 -154.0843079891 0.119E-03 0.2531542034 0.0090121788 10389.4148
294 -154.0843129598 0.118E-03 0.2531769248 0.0090132026 10421.0336
297 -154.0843272836 0.118E-03 0.2532597490 0.0090159173 10450.2827
299 -154.0843256003 0.117E-03 0.2532354570 0.0090159560 10477.4208
305 -154.0843150954 0.116E-03 0.2531888378 0.0090137075 10483.5517
306 -154.0843084934 0.115E-03 0.2531423009 0.0090127552 10518.6542
308 -154.0843037842 0.115E-03 0.2531005027 0.0090123926 10541.0880
310 -154.0843056367 0.114E-03 0.2531103617 0.0090126740 10555.0982
311 -154.0842996516 0.114E-03 0.2530770869 0.0090115716 10559.2127
312 -154.0842993643 0.114E-03 0.2530682570 0.0090117443 10572.9744
313 -154.0842969020 0.113E-03 0.2530471960 0.0090114663 10578.7755
314 -154.0842991059 0.113E-03 0.2530658431 0.0090116383 10591.5300
316 -154.0843102838 0.113E-03 0.2531326869 0.0090135896 10629.4414
318 -154.0843059172 0.112E-03 0.2531065605 0.0090127407 10639.0651
319 -154.0843153333 0.113E-03 0.2531680980 0.0090141904 10640.8962
320 -154.0843057150 0.113E-03 0.2531176096 0.0090123166 10690.7048
325 -154.0843087355 0.112E-03 0.2531482501 0.0090125099 10698.1216
328 -154.0842899473 0.111E-03 0.2530100139 0.0090100931 10699.2231
329 -154.0842861027 0.110E-03 0.2529906484 0.0090093182 10718.1539
331 -154.0842806619 0.110E-03 0.2529581931 0.0090083340 10797.0448
343 -154.0842600066 0.108E-03 0.2528576249 0.0090039009 10817.6833
346 -154.0842410149 0.108E-03 0.2527507117 0.0090004453 10849.0037
350 -154.0842239499 0.107E-03 0.2526441050 0.0089975698 10893.5867
351 -154.0842270771 0.107E-03 0.2526615196 0.0089981157 10894.7487
357 -154.0842338712 0.105E-03 0.2527001534 0.0089994379 10935.0452
359 -154.0842285071 0.105E-03 0.2526782930 0.0089982303 10937.0560
360 -154.0842300175 0.105E-03 0.2527017679 0.0089981000 10948.3993
361 -154.0842409656 0.105E-03 0.2527617425 0.0090001135 10980.9865
367 -154.0842469434 0.104E-03 0.2528021048 0.0090009415 10993.2830
369 -154.0842562155 0.104E-03 0.2528460878 0.0090029526 11003.6187
371 -154.0842591974 0.104E-03 0.2528649302 0.0090034425 11073.8606
378 -154.0842785035 0.102E-03 0.2529636364 0.0090074008 11083.0786
379 -154.0842773756 0.102E-03 0.2529596557 0.0090070991 11117.8234
383 -154.0842699533 0.101E-03 0.2529141645 0.0090058350 11118.8234
386 -154.0842764522 0.101E-03 0.2529468292 0.0090071315 11166.0683
388 -154.0842725458 0.100E-03 0.2529165484 0.0090066387 11176.5413
390 -154.0842704065 0.997E-04 0.2529019129 0.0090062866 11191.9361
392 -154.0842566833 0.988E-04 0.2528302867 0.0090035082 11193.1386
393 -154.0842491987 0.988E-04 0.2527937938 0.0090020058 11195.9823
394 -154.0842467450 0.986E-04 0.2527807734 0.0090015154 11205.5826
395 -154.0842415269 0.985E-04 0.2527526578 0.0090005264 11219.4770
398 -154.0842384513 0.979E-04 0.2527472335 0.0089996050 11235.4381
402 -154.0842423193 0.969E-04 0.2527684635 0.0090004234 11256.1041
403 -154.0842420523 0.967E-04 0.2527636581 0.0090004579 11313.0657
405 -154.0842379809 0.963E-04 0.2527442381 0.0089996364 11330.2996
411 -154.0842402190 0.951E-04 0.2527445517 0.0090002723 11349.4774
413 -154.0842381006 0.949E-04 0.2527293917 0.0089999946 11358.0689
420 -154.0842345178 0.944E-04 0.2526966561 0.0089996909 11367.4872
421 -154.0842432577 0.946E-04 0.2527421781 0.0090013601 11414.1962
423 -154.0842590349 0.949E-04 0.2528340015 0.0090041634 11421.3549
427 -154.0842601931 0.944E-04 0.2528424971 0.0090043314 11422.3612
430 -154.0842665095 0.939E-04 0.2528722456 0.0090056364 11426.5796
432 -154.0842631952 0.935E-04 0.2528469816 0.0090051803 11460.6621
438 -154.0842581267 0.923E-04 0.2528224701 0.0090041700 11493.7789
439 -154.0842655750 0.924E-04 0.2528638065 0.0090055153 11588.4147
========== ================= =========== =============== =============== =================
n_d = 62350293
Using pt2-matching weight in selection
# PT2 weight 0.6812980 1.467786
# Total weight 0.6812980 2.810517
.. >>>>> [ RES MEM : 38.226345 GB ] [ VIRT MEM : 47.273067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191684.194306 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 42559365
.. >>>>> [ RES MEM : 38.226345 GB ] [ VIRT MEM : 47.273067 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 191684.285556 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 42559365
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8037435 1.244178
# Total weight 0.8037435 2.382352
* Correlation ratio 0.9166818509607552
Summary at N_det = 44088315
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15975192 -154.03784619
# Excit. (au) 0.00000000 0.12190573
# Excit. (eV) 0.00000000 3.31722505
# PT2 -0.04708967 0.00008899 -0.04640434 0.00008989
# rPT2 -0.04667491 0.00008820 -0.04599031 0.00008908
#
# E+PT2 -154.20684159 0.00008899 -154.08425054 0.00008989
# E+rPT2 -154.20642683 0.00008820 -154.08383650 0.00008908
# Excit. (au) 0.00000000 0.00012585 0.12259105 0.00012648
# Excit. (eV) 0.00000000 0.00342447 3.33587370 0.00344180
# ============ ============================= =============================
N_det = 44088315
N_states = 2
N_sop = 1003090
* State 1
< S^2 > = 3.883075654102652E-015
E = -154.159751919901
Variance = 0.262033275828782
PT norm = 9.426550911214050E-002
PT2 = -4.708966726985210E-002
rPT2 = -4.667491462225122E-002
E+PT2 = -154.206841587171 +/- 8.898708208588611E-005
E+rPT2 = -154.206426834523 +/- 8.820330870125174E-005
* State 2
< S^2 > = 2.927393189365485E-009
E = -154.037846194261
Variance = 0.252778915814923
PT norm = 9.488201842277566E-002
PT2 = -4.640434225001529E-002
rPT2 = -4.599031000383073E-002
E+PT2 = -154.084250536511 +/- 8.988580837188244E-005
E+rPT2 = -154.083836504265 +/- 8.908382258055677E-005
-----
Variational Energy difference (au | eV)
Delta E = 0.121905725639351 3.31722505321886
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.122591050659188 3.33587370416185
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.122590330257765 3.33585410103298
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -556.111443560648
Vee = 148.877674279813
Vecp = 0.000000000000000E+000
T = 154.235445580894
State 2
---------
Vnn = 98.8385717800406
Ven = -555.349583908183
Vee = 148.358912807501
Vecp = 0.000000000000000E+000
T = 154.114253126380
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0513 -154.21161291
-0.0547 -154.21386356
-0.0590 -154.21371711
-0.0666 -154.21375094
-0.0736 -154.21349432
-0.0795 -154.21459835
-0.0948 -154.21488762
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0539 -154.08881362 0.12279928 3.34154000
-0.0590 -154.08891617 0.12494739 3.39999300
-0.0631 -154.08871354 0.12500356 3.40152159
-0.0672 -154.08892021 0.12483073 3.39681843
-0.0735 -154.08880820 0.12468612 3.39288344
-0.0803 -154.08892257 0.12567579 3.41981365
-0.0964 -154.08949161 0.12539601 3.41220055
=========== =================== =================== ===================
* Number of unique beta determinants 3773245
* Number of unique alpha determinants 3773245
.. >>>>> [ RES MEM : 56.183887 GB ] [ VIRT MEM : 68.466183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 232890.357525 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 106438654
* Number of threads for diagonalization 72
* Memory(Gb) 112.6546191796660
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1597519199 0.000000 0.175E-02 -154.0378461943 0.000000 0.243E-02
2 -154.1676979217 0.000000 0.283E-03 -154.0486084015 0.000000 0.587E-03
3 -154.1679541053 0.000000 0.295E-04 -154.0490511901 0.000000 0.532E-04
4 -154.1680003173 0.000000 0.224E-05 -154.0491400470 0.000000 0.398E-05
5 -154.1680063953 0.000000 0.721E-06 -154.0491512614 0.000000 0.102E-05
6 -154.1680078425 0.000000 0.142E-06 -154.0491535795 0.000000 0.179E-06
7 -154.1680083079 0.000000 0.464E-07 -154.0491540996 0.000000 0.468E-07
8 -154.1680084170 0.000000 0.105E-07 -154.0491542193 0.000000 0.116E-07
9 -154.1680084395 0.000000 0.201E-08 -154.0491542498 0.000000 0.335E-08
1 -154.1680084395 0.000000 0.201E-08 -154.0491542497 0.000000 0.335E-08
2 -154.1680084436 0.000000 0.766E-09 -154.0491542560 0.000000 0.162E-08
3 -154.1680084454 0.000000 0.240E-09 -154.0491542591 0.000000 0.656E-09
4 -154.1680084460 0.000000 0.510E-10 -154.0491542602 0.000000 0.217E-09
5 -154.1680084461 0.000000 0.133E-10 -154.0491542605 0.000000 0.951E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 138.669418 GB ] [ VIRT MEM : 150.941784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 801722.150802 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 55.401340 GB ] [ VIRT MEM : 67.672722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 801733.736710 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.1680084460804
* S^2 of state 1 0.1421596914572373E-10
* Energy of state 2 -154.0491542605091
* S^2 of state 2 0.1008345406718785E-08
* Saved determinants 106438654
Using pt2-matching weight in selection
# PT2 weight 0.8037435 1.244178
# Total weight 0.8037435 2.391634
.. >>>>> [ RES MEM : 54.412148 GB ] [ VIRT MEM : 59.982384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 803342.057418 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 103160988
.. >>>>> [ RES MEM : 54.412148 GB ] [ VIRT MEM : 59.982384 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 803342.277012 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 103160988
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1680084460804
* PT2 Energy denominator -154.0491542605091
.. >>>>> [ RES MEM : 67.588539 GB ] [ VIRT MEM : 73.260704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 803428.421489 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 20478361
.. >>>>> [ RES MEM : 67.588539 GB ] [ VIRT MEM : 73.260704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 803428.464298 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 20478361
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 20704103
* Number of fragmented tasks 5444
* Number of threads for PT2 72
* Memory (Gb) 10.19398055400699
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2071246825 0.129E-02 0.2234667272 0.0071940124 2249.9099
4 -154.2077768690 0.112E-02 0.2274453082 0.0072961975 2669.6008
5 -154.2080798242 0.906E-03 0.2285350431 0.0073793977 3072.1465
6 -154.2077265217 0.827E-03 0.2254301974 0.0073463878 3477.0306
7 -154.2080118124 0.792E-03 0.2275371602 0.0073807877 3668.6641
8 -154.2078579092 0.692E-03 0.2268091010 0.0073492314 4042.1328
9 -154.2077618283 0.626E-03 0.2267234039 0.0073229985 4386.4930
10 -154.2080259066 0.648E-03 0.2283281852 0.0073717283 4438.6147
11 -154.2081572778 0.592E-03 0.2294152023 0.0073855600 4484.9582
12 -154.2080203941 0.557E-03 0.2284632786 0.0073648432 4640.6230
13 -154.2080514464 0.556E-03 0.2285506726 0.0073724840 4706.7010
14 -154.2080257417 0.510E-03 0.2279208512 0.0073825264 4941.6666
15 -154.2079489848 0.472E-03 0.2275600264 0.0073652403 5065.9293
16 -154.2078580802 0.451E-03 0.2272346733 0.0073450716 5078.4527
17 -154.2076354678 0.451E-03 0.2258437741 0.0073079632 5134.4745
18 -154.2076458640 0.425E-03 0.2257832813 0.0073130186 5234.8195
19 -154.2077487504 0.412E-03 0.2263394051 0.0073322554 5451.0832
20 -154.2078171731 0.397E-03 0.2266271812 0.0073480497 5675.3389
21 -154.2076839061 0.401E-03 0.2258031954 0.0073257703 5704.1256
22 -154.2075552016 0.410E-03 0.2250462053 0.0073025897 5778.2236
23 -154.2075223048 0.393E-03 0.2248626998 0.0072962616 5823.0745
24 -154.2073980614 0.396E-03 0.2241981582 0.0072722815 5891.9364
25 -154.2074694698 0.386E-03 0.2246448586 0.0072839275 5931.8023
26 -154.2075080446 0.373E-03 0.2249224512 0.0072897827 5967.2531
27 -154.2074980602 0.359E-03 0.2248065492 0.0072890401 6170.2363
28 -154.2076266487 0.369E-03 0.2255786561 0.0073106830 6335.2360
29 -154.2074101296 0.393E-03 0.2243432242 0.0072711144 6444.1887
30 -154.2074087833 0.382E-03 0.2244186161 0.0072677718 6593.6982
31 -154.2073776828 0.370E-03 0.2241539699 0.0072651716 6641.2927
32 -154.2073500556 0.356E-03 0.2239997263 0.0072594391 6762.9150
33 -154.2073704124 0.350E-03 0.2242523683 0.0072584661 6807.6311
34 -154.2072724375 0.341E-03 0.2238083354 0.0072375191 6934.3615
35 -154.2071905826 0.341E-03 0.2232791560 0.0072246702 6980.9525
36 -154.2072776341 0.343E-03 0.2238682627 0.0072369046 7041.1816
37 -154.2072382418 0.336E-03 0.2235732618 0.0072324317 7074.7218
38 -154.2072693303 0.329E-03 0.2237214559 0.0072391523 7104.1362
39 -154.2072416103 0.319E-03 0.2235530478 0.0072336238 7142.6300
40 -154.2073217593 0.321E-03 0.2239322541 0.0072501819 7194.3103
41 -154.2073627985 0.309E-03 0.2242648317 0.0072539731 7266.3347
42 -154.2073437255 0.302E-03 0.2241106048 0.0072519814 7342.8589
43 -154.2074234870 0.295E-03 0.2246178292 0.0072646276 7437.9970
44 -154.2073554620 0.297E-03 0.2241605857 0.0072541894 7459.1801
45 -154.2073845940 0.289E-03 0.2243543376 0.0072584140 7499.2488
46 -154.2073294557 0.288E-03 0.2239790182 0.0072501730 7505.5813
47 -154.2073710606 0.283E-03 0.2242828886 0.0072554689 7574.8210
48 -154.2073989947 0.277E-03 0.2244140776 0.0072612879 7595.2385
49 -154.2074740792 0.281E-03 0.2248711585 0.0072746648 7628.7736
50 -154.2075247414 0.280E-03 0.2251083041 0.0072852131 7672.5565
51 -154.2076138070 0.280E-03 0.2257033098 0.0072986016 7706.7650
52 -154.2075443120 0.284E-03 0.2253152198 0.0072855432 7736.8266
53 -154.2075041455 0.281E-03 0.2251057592 0.0072776311 7751.5572
54 -154.2074574039 0.278E-03 0.2248532969 0.0072685239 7799.1556
55 -154.2074832740 0.274E-03 0.2250338122 0.0072723174 7830.0247
56 -154.2074420954 0.272E-03 0.2248096738 0.0072645693 7836.6670
58 -154.2073811648 0.268E-03 0.2245233728 0.0072514208 7885.3855
59 -154.2073419491 0.267E-03 0.2242814839 0.0072448739 7890.2353
60 -154.2073527756 0.264E-03 0.2243121272 0.0072476173 7909.3491
61 -154.2074051494 0.265E-03 0.2246118906 0.0072573120 7935.4083
62 -154.2073814810 0.262E-03 0.2245384662 0.0072515477 7958.3161
63 -154.2073957840 0.255E-03 0.2245892532 0.0072557705 8007.8690
65 -154.2074263576 0.250E-03 0.2247254116 0.0072623492 8022.7580
67 -154.2074248517 0.245E-03 0.2245829288 0.0072656993 8042.8884
68 -154.2074221115 0.241E-03 0.2245846212 0.0072652540 8064.7975
69 -154.2074916079 0.247E-03 0.2250196097 0.0072765020 8098.6815
71 -154.2074889516 0.241E-03 0.2249621570 0.0072773440 8147.5951
72 -154.2074476465 0.241E-03 0.2247386123 0.0072692124 8150.7653
73 -154.2074588778 0.244E-03 0.2247896364 0.0072716015 8166.4211
74 -154.2075022574 0.244E-03 0.2250368582 0.0072795714 8213.0248
75 -154.2075117974 0.241E-03 0.2250878764 0.0072813787 8228.1936
76 -154.2074809620 0.240E-03 0.2249017978 0.0072758668 8243.4394
77 -154.2074567300 0.238E-03 0.2247832199 0.0072709587 8292.0142
78 -154.2074793781 0.234E-03 0.2248676056 0.0072762996 8325.3888
79 -154.2074433435 0.234E-03 0.2246603101 0.0072697112 8328.7436
80 -154.2074252475 0.232E-03 0.2245338698 0.0072670990 8380.9681
81 -154.2074249213 0.229E-03 0.2245296396 0.0072671076 8402.8955
82 -154.2074486115 0.227E-03 0.2246989153 0.0072705172 8416.7520
83 -154.2074902196 0.228E-03 0.2249591394 0.0072774130 8419.3412
84 -154.2074793249 0.226E-03 0.2249056270 0.0072753363 8459.6879
85 -154.2074996169 0.226E-03 0.2250526066 0.0072778092 8478.3959
86 -154.2075244883 0.225E-03 0.2252247384 0.0072814822 8512.3447
87 -154.2075377108 0.223E-03 0.2252893783 0.0072841112 8551.7655
88 -154.2075464071 0.221E-03 0.2253115003 0.0072864418 8555.6431
89 -154.2075575545 0.218E-03 0.2253610498 0.0072888817 8576.5569
90 -154.2075911613 0.218E-03 0.2255667215 0.0072948108 8587.0740
91 -154.2076044081 0.216E-03 0.2256453197 0.0072971188 8626.2172
92 -154.2075684874 0.217E-03 0.2254250530 0.0072909339 8656.1533
93 -154.2075427165 0.216E-03 0.2252931690 0.0072858042 8680.1367
94 -154.2075798960 0.217E-03 0.2255610150 0.0072913586 8681.3546
95 -154.2075495532 0.217E-03 0.2253925146 0.0072857658 8691.0004
96 -154.2074837512 0.211E-03 0.2250912695 0.0072709798 8715.9993
97 -154.2076038308 0.241E-03 0.2257961865 0.0072919834 8748.0320
98 -154.2076174997 0.239E-03 0.2259107744 0.0072932151 8756.3705
100 -154.2075740406 0.237E-03 0.2256241980 0.0072863443 8773.0275
101 -154.2075656246 0.235E-03 0.2255987235 0.0072840422 8782.0203
103 -154.2075725158 0.231E-03 0.2257462418 0.0072824352 8822.4652
104 -154.2075453407 0.231E-03 0.2255934218 0.0072774116 8873.1852
105 -154.2075910148 0.233E-03 0.2258544250 0.0072856790 8907.2720
107 -154.2076140418 0.230E-03 0.2259821590 0.0072898710 8917.2021
108 -154.2076011926 0.228E-03 0.2259022006 0.0072876818 8920.2305
109 -154.2075934436 0.226E-03 0.2258357517 0.0072867517 8939.4303
110 -154.2075692844 0.222E-03 0.2256760781 0.0072833183 8950.3170
111 -154.2075946285 0.221E-03 0.2257941710 0.0072885490 8976.8202
112 -154.2075849504 0.219E-03 0.2257830526 0.0072856505 8993.5938
113 -154.2076201966 0.220E-03 0.2260132113 0.0072914069 9017.9459
114 -154.2075984041 0.219E-03 0.2259024089 0.0072870341 9047.6498
115 -154.2075867716 0.218E-03 0.2258429028 0.0072846701 9066.4268
117 -154.2075649165 0.211E-03 0.2257147564 0.0072808163 9071.8255
118 -154.2075673920 0.209E-03 0.2257181158 0.0072816158 9084.6310
119 -154.2075313992 0.211E-03 0.2255065902 0.0072751675 9092.1748
120 -154.2075167354 0.209E-03 0.2254290534 0.0072724968 9135.5152
122 -154.2074961486 0.207E-03 0.2253339351 0.0072681208 9156.2158
123 -154.2075026972 0.208E-03 0.2253771914 0.0072691829 9197.4951
124 -154.2075100035 0.206E-03 0.2254344651 0.0072700952 9240.0557
125 -154.2075215308 0.205E-03 0.2254805225 0.0072726346 9271.9461
126 -154.2075373222 0.204E-03 0.2255452577 0.0072762085 9304.6967
127 -154.2075308879 0.203E-03 0.2255084384 0.0072748685 9311.2996
128 -154.2075695869 0.205E-03 0.2257314631 0.0072818380 9346.2112
129 -154.2075730517 0.203E-03 0.2257794417 0.0072817101 9347.8362
131 -154.2075610594 0.201E-03 0.2256772685 0.0072805820 9380.9430
133 -154.2075526122 0.198E-03 0.2256515055 0.0072785207 9384.5886
134 -154.2075533864 0.196E-03 0.2256851842 0.0072778687 9407.1993
135 -154.2075561397 0.195E-03 0.2256984947 0.0072783357 9417.9543
136 -154.2075780735 0.195E-03 0.2258426560 0.0072818323 9443.3840
137 -154.2075843198 0.193E-03 0.2259050014 0.0072821735 9482.6835
138 -154.2075938049 0.192E-03 0.2259694952 0.0072835051 9504.0931
139 -154.2075860455 0.191E-03 0.2259181793 0.0072823012 9519.2361
141 -154.2075738340 0.188E-03 0.2258478602 0.0072803224 9530.9961
142 -154.2075909655 0.188E-03 0.2259493160 0.0072833978 9557.0797
143 -154.2075907173 0.186E-03 0.2259758179 0.0072826259 9589.5500
144 -154.2075995423 0.185E-03 0.2260441264 0.0072837062 9605.4040
146 -154.2076042584 0.184E-03 0.2260496511 0.0072852222 9630.2257
147 -154.2076009864 0.182E-03 0.2260012641 0.0072853359 9669.3675
149 -154.2076425570 0.184E-03 0.2262370087 0.0072928804 9692.6520
151 -154.2076625639 0.182E-03 0.2263580627 0.0072963787 9712.8952
152 -154.2076451958 0.182E-03 0.2262601884 0.0072932250 9749.6505
153 -154.2076455641 0.181E-03 0.2262571512 0.0072933861 9783.8794
154 -154.2076616502 0.180E-03 0.2263573457 0.0072959886 9816.4849
155 -154.2076585180 0.180E-03 0.2263218211 0.0072960070 9842.8702
156 -154.2076828914 0.180E-03 0.2264485134 0.0073007007 9850.0314
157 -154.2076852480 0.179E-03 0.2264693346 0.0073010054 9864.2624
158 -154.2076773334 0.178E-03 0.2264266466 0.0072994843 9874.5032
159 -154.2076790240 0.177E-03 0.2264282722 0.0073000267 9897.9740
160 -154.2076748847 0.176E-03 0.2264113404 0.0072993046 9911.6865
161 -154.2076628551 0.175E-03 0.2263355137 0.0072972891 9924.0919
163 -154.2076173012 0.176E-03 0.2260660257 0.0072891794 9965.5331
165 -154.2075890826 0.175E-03 0.2258990953 0.0072844080 9989.9999
166 -154.2076182420 0.177E-03 0.2260758438 0.0072893724 10003.8693
168 -154.2075972078 0.176E-03 0.2259642093 0.0072854429 10014.1635
169 -154.2075784246 0.176E-03 0.2258461731 0.0072823341 10045.0609
170 -154.2075633281 0.176E-03 0.2257664603 0.0072793769 10072.6515
171 -154.2075513795 0.176E-03 0.2256899078 0.0072773642 10105.8166
172 -154.2075507158 0.175E-03 0.2256656981 0.0072777767 10135.0841
173 -154.2075389986 0.174E-03 0.2255891089 0.0072759287 10136.8763
174 -154.2075274953 0.173E-03 0.2255220532 0.0072739063 10159.6285
175 -154.2075385200 0.173E-03 0.2255935054 0.0072756407 10189.6363
176 -154.2075449910 0.172E-03 0.2256090401 0.0072774807 10196.8752
177 -154.2075387471 0.171E-03 0.2255651312 0.0072765572 10215.5290
179 -154.2075427850 0.170E-03 0.2256081728 0.0072766839 10226.2263
180 -154.2075545732 0.170E-03 0.2256804225 0.0072786003 10231.0324
181 -154.2075698094 0.169E-03 0.2257298557 0.0072826583 10261.3005
182 -154.2075614159 0.168E-03 0.2256749750 0.0072814172 10291.7136
185 -154.2075622736 0.168E-03 0.2256756373 0.0072816537 10300.2841
186 -154.2075451995 0.168E-03 0.2255958399 0.0072781289 10315.5943
188 -154.2075551771 0.168E-03 0.2256397018 0.0072801589 10340.9928
189 -154.2075470188 0.167E-03 0.2255822603 0.0072790426 10354.4281
190 -154.2075596112 0.169E-03 0.2256746342 0.0072806812 10378.4350
191 -154.2075508163 0.168E-03 0.2256184381 0.0072792541 10395.1969
192 -154.2075458937 0.167E-03 0.2255796535 0.0072786523 10405.6082
193 -154.2075502794 0.166E-03 0.2255989772 0.0072796629 10419.5785
194 -154.2075402374 0.166E-03 0.2255467199 0.0072777693 10452.0639
196 -154.2075331978 0.164E-03 0.2255273713 0.0072759119 10460.6642
197 -154.2075454413 0.162E-03 0.2256237815 0.0072773866 10475.6555
198 -154.2075395917 0.162E-03 0.2255810175 0.0072765284 10498.4675
201 -154.2075458891 0.160E-03 0.2256170011 0.0072777129 10512.0525
203 -154.2075456775 0.158E-03 0.2255989330 0.0072780350 10532.4712
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545 -154.2076359067 0.938E-04 0.2260005064 0.0072993707 12680.2569
547 -154.2076361122 0.935E-04 0.2260082955 0.0072992372 12683.1416
548 -154.2076372788 0.934E-04 0.2260127802 0.0072994959 12696.0245
551 -154.2076368237 0.929E-04 0.2260079930 0.0072994584 12699.9477
552 -154.2076323666 0.929E-04 0.2259832257 0.0072986287 12703.1073
553 -154.2076270363 0.928E-04 0.2259462138 0.0072978486 12713.3735
556 -154.2076373609 0.930E-04 0.2260021914 0.0072998029 12717.9466
557 -154.2076367935 0.928E-04 0.2260032933 0.0072995879 12725.5100
558 -154.2076392019 0.927E-04 0.2260159857 0.0073000309 12727.9761
559 -154.2076354002 0.926E-04 0.2259990683 0.0072992324 12737.6365
562 -154.2076312602 0.918E-04 0.2259979494 0.0072978642 12741.0014
563 -154.2076295277 0.917E-04 0.2259882889 0.0072975443 12751.4276
564 -154.2076318055 0.916E-04 0.2259994094 0.0072980001 12756.2755
565 -154.2076305341 0.914E-04 0.2259932194 0.0072977251 12762.7173
567 -154.2076309248 0.911E-04 0.2259953416 0.0072978040 12767.1738
568 -154.2076301929 0.910E-04 0.2259919384 0.0072976557 12777.3503
570 -154.2076279173 0.907E-04 0.2259818057 0.0072971308 12787.5826
573 -154.2076247168 0.902E-04 0.2259698502 0.0072963960 12792.0283
575 -154.2076212856 0.900E-04 0.2259541435 0.0072956695 12799.4855
576 -154.2076252082 0.899E-04 0.2259729183 0.0072964688 12803.7347
577 -154.2076219051 0.899E-04 0.2259537853 0.0072958834 12806.8490
578 -154.2076162191 0.899E-04 0.2259228269 0.0072948377 12809.7058
579 -154.2076255270 0.902E-04 0.2259660301 0.0072968055 12813.2620
580 -154.2076194307 0.903E-04 0.2259288681 0.0072957595 12816.0178
582 -154.2076138061 0.900E-04 0.2258949378 0.0072947631 12822.2689
583 -154.2076147099 0.899E-04 0.2258929724 0.0072951381 12828.0200
584 -154.2076160899 0.897E-04 0.2259004129 0.0072953928 12830.2177
585 -154.2076137146 0.896E-04 0.2258831697 0.0072950708 12834.3260
586 -154.2076127440 0.895E-04 0.2258829276 0.0072947767 12837.6533
587 -154.2076121305 0.893E-04 0.2258780775 0.0072946925 12840.3611
588 -154.2076141646 0.892E-04 0.2258863936 0.0072951494 12843.2037
589 -154.2076104599 0.891E-04 0.2258627859 0.0072945288 12853.0788
590 -154.2076058469 0.891E-04 0.2258344530 0.0072937573 12855.7893
592 -154.2076120064 0.889E-04 0.2258753541 0.0072947234 12859.8280
593 -154.2076151597 0.889E-04 0.2258937054 0.0072952753 12867.4030
594 -154.2076146462 0.887E-04 0.2258911807 0.0072951701 12871.2162
596 -154.2076104681 0.886E-04 0.2258675357 0.0072944665 12872.2496
597 -154.2076172183 0.887E-04 0.2259030140 0.0072957980 12874.0350
598 -154.2076114308 0.887E-04 0.2258704738 0.0072947570 12875.1688
599 -154.2076134210 0.886E-04 0.2258858055 0.0072949930 12880.3193
600 -154.2076103378 0.885E-04 0.2258635955 0.0072945591 12885.4160
601 -154.2076158939 0.885E-04 0.2258898016 0.0072957036 12889.7987
602 -154.2076164648 0.884E-04 0.2258910137 0.0072958424 12899.2093
606 -154.2076046067 0.874E-04 0.2258445852 0.0072929783 12908.6797
608 -154.2076074381 0.874E-04 0.2258614285 0.0072934718 12914.4158
609 -154.2076128508 0.874E-04 0.2258879377 0.0072945915 12916.8286
611 -154.2076110949 0.871E-04 0.2258730963 0.0072944108 12925.9206
612 -154.2076176009 0.872E-04 0.2259080031 0.0072956418 12927.1296
614 -154.2076183244 0.871E-04 0.2259134387 0.0072957311 12933.8152
616 -154.2076125716 0.870E-04 0.2258832736 0.0072946450 12940.3532
618 -154.2076069339 0.868E-04 0.2258508673 0.0072936220 12945.6714
619 -154.2076111598 0.868E-04 0.2258795869 0.0072942523 12954.9697
622 -154.2076064430 0.865E-04 0.2258549068 0.0072933590 12959.2529
624 -154.2076036090 0.863E-04 0.2258422070 0.0072927535 12964.0986
625 -154.2076034234 0.862E-04 0.2258410030 0.0072927290 12969.9596
626 -154.2076050321 0.860E-04 0.2258480600 0.0072930632 12977.0814
627 -154.2076025618 0.859E-04 0.2258358113 0.0072925891 12981.8633
632 -154.2076134175 0.854E-04 0.2259051867 0.0072942863 12987.4584
633 -154.2076152787 0.853E-04 0.2259150722 0.0072946583 12992.1877
634 -154.2076171457 0.852E-04 0.2259289878 0.0072948878 12999.8769
636 -154.2076157665 0.850E-04 0.2259206718 0.0072946343 13003.8060
638 -154.2076152187 0.847E-04 0.2259182594 0.0072945230 13011.6937
640 -154.2076137132 0.845E-04 0.2259069537 0.0072943315 13017.5386
642 -154.2076103515 0.842E-04 0.2258858735 0.0072937590 13019.0510
643 -154.2076153091 0.843E-04 0.2259154330 0.0072946062 13021.9906
645 -154.2076130817 0.840E-04 0.2259023501 0.0072942476 13030.5330
647 -154.2076057226 0.840E-04 0.2258604408 0.0072929233 13034.0446
648 -154.2076081073 0.839E-04 0.2258733335 0.0072933630 13044.2024
653 -154.2076078912 0.835E-04 0.2258729730 0.0072933484 13047.7583
655 -154.2076033485 0.833E-04 0.2258460764 0.0072925792 13048.9481
656 -154.2075991780 0.823E-04 0.2258347143 0.0072914710 13058.2220
657 -154.2076017939 0.822E-04 0.2258511673 0.0072918857 13062.6528
660 -154.2076094320 0.823E-04 0.2258902683 0.0072933876 13068.7525
661 -154.2076112698 0.822E-04 0.2258974302 0.0072937915 13072.4291
662 -154.2076078522 0.822E-04 0.2258773980 0.0072931762 13075.7876
664 -154.2076066393 0.821E-04 0.2258710509 0.0072929766 13077.6860
666 -154.2076114739 0.819E-04 0.2258959211 0.0072939481 13088.1910
669 -154.2076038958 0.817E-04 0.2258537473 0.0072925708 13098.2440
672 -154.2076128195 0.819E-04 0.2259014956 0.0072942662 13104.4090
675 -154.2076194064 0.817E-04 0.2259447629 0.0072952644 13112.2437
679 -154.2076335906 0.818E-04 0.2260315123 0.0072976227 13120.3724
681 -154.2076337487 0.817E-04 0.2260296264 0.0072977035 13129.3733
684 -154.2076333354 0.816E-04 0.2260298273 0.0072975823 13135.1310
685 -154.2076354232 0.815E-04 0.2260454030 0.0072978588 13137.7333
686 -154.2076362419 0.814E-04 0.2260500614 0.0072980099 13139.5283
687 -154.2076371434 0.813E-04 0.2260512748 0.0072982696 13144.6777
689 -154.2076348985 0.811E-04 0.2260390827 0.0072978511 13147.6303
690 -154.2076309818 0.811E-04 0.2260166878 0.0072971561 13155.1030
693 -154.2076358314 0.808E-04 0.2260372025 0.0072982407 13159.5636
694 -154.2076321638 0.808E-04 0.2260124837 0.0072976843 13163.1610
698 -154.2076358903 0.804E-04 0.2260318642 0.0072984165 13171.3716
700 -154.2076345073 0.801E-04 0.2260198059 0.0072982764 13173.8847
701 -154.2076348859 0.800E-04 0.2260223245 0.0072983278 13179.0046
705 -154.2076386173 0.789E-04 0.2260486703 0.0072988288 13187.0999
706 -154.2076404334 0.788E-04 0.2260612404 0.0072990888 13236.2688
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 62.907211 GB ] [ VIRT MEM : 68.590950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 816751.339897 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 83052656
.. >>>>> [ RES MEM : 62.907211 GB ] [ VIRT MEM : 68.590950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 816751.521432 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 83052656
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 83384943
* Number of fragmented tasks 8504
* Number of threads for PT2 72
* Memory (Gb) 13.28731593906879
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0867427488 0.134E-02 0.2112683348 0.0070905169 3166.2750
4 -154.0857764860 0.141E-02 0.2062735080 0.0068966419 3751.3215
5 -154.0854069913 0.113E-02 0.2039002278 0.0068340080 4242.6940
6 -154.0853337889 0.920E-03 0.2032116596 0.0068278582 4772.5494
7 -154.0860596790 0.110E-02 0.2071364154 0.0069718860 5190.5941
8 -154.0862133451 0.959E-03 0.2085013178 0.0069829478 5690.1421
9 -154.0861159430 0.847E-03 0.2081531024 0.0069582198 6168.0730
10 -154.0861744029 0.759E-03 0.2091220393 0.0069484010 6260.7868
11 -154.0861134405 0.687E-03 0.2088847035 0.0069298995 6364.3916
12 -154.0859030879 0.670E-03 0.2075331592 0.0068968484 6705.3319
13 -154.0860375699 0.630E-03 0.2082497248 0.0069219736 6826.8345
14 -154.0861132177 0.587E-03 0.2086632574 0.0069359633 7146.2565
15 -154.0860824228 0.547E-03 0.2085564393 0.0069288602 7380.4604
16 -154.0860981242 0.511E-03 0.2085921129 0.0069343433 7437.5159
17 -154.0861616379 0.484E-03 0.2088402107 0.0069483858 7517.7260
18 -154.0859676591 0.493E-03 0.2078196291 0.0069096937 7771.4684
19 -154.0858969516 0.472E-03 0.2075093889 0.0068939067 8170.7069
20 -154.0859264155 0.448E-03 0.2075867055 0.0069007086 8563.6953
21 -154.0858961938 0.428E-03 0.2075391119 0.0068918443 8606.1898
22 -154.0859094067 0.408E-03 0.2075365229 0.0068963833 8757.1859
23 -154.0858792611 0.391E-03 0.2072512463 0.0068939187 8839.0139
24 -154.0857454479 0.398E-03 0.2065080485 0.0068684165 8973.9856
25 -154.0857297603 0.382E-03 0.2064648313 0.0068635501 9061.4744
26 -154.0857192593 0.367E-03 0.2063442656 0.0068636039 9116.5106
27 -154.0857475587 0.354E-03 0.2064018985 0.0068716213 9485.5821
28 -154.0857184800 0.345E-03 0.2061882860 0.0068670484 9820.7834
29 -154.0857238546 0.333E-03 0.2061594061 0.0068696780 10119.2443
30 -154.0857791745 0.326E-03 0.2064442112 0.0068803814 10439.3531
31 -154.0856693017 0.334E-03 0.2058122482 0.0068610593 10516.1760
32 -154.0857676284 0.315E-03 0.2064452777 0.0068769359 10809.1333
33 -154.0858267904 0.311E-03 0.2066702622 0.0068913663 10921.2187
34 -154.0856976214 0.326E-03 0.2059565477 0.0068675474 11244.4744
35 -154.0856953586 0.317E-03 0.2059851170 0.0068656887 11349.7001
36 -154.0856460228 0.305E-03 0.2057195443 0.0068567249 11473.8390
37 -154.0856142753 0.298E-03 0.2055981873 0.0068495027 11536.2985
38 -154.0856343852 0.289E-03 0.2057981649 0.0068520393 11583.9234
39 -154.0857625962 0.310E-03 0.2065772573 0.0068742454 11697.0339
40 -154.0858071476 0.305E-03 0.2068281858 0.0068818185 11801.5672
41 -154.0858821845 0.310E-03 0.2073200838 0.0068938837 11982.0480
42 -154.0858106900 0.311E-03 0.2069020288 0.0068810759 12168.3004
43 -154.0857567287 0.308E-03 0.2066104422 0.0068703315 12411.8155
44 -154.0856877595 0.309E-03 0.2062325926 0.0068576476 12455.4055
45 -154.0857339003 0.297E-03 0.2065670326 0.0068641468 12570.7032
46 -154.0856693746 0.298E-03 0.2062785034 0.0068506522 12606.0345
47 -154.0856935801 0.292E-03 0.2064021993 0.0068557255 12825.9185
48 -154.0856612913 0.284E-03 0.2062002001 0.0068493257 12907.7196
49 -154.0855756323 0.291E-03 0.2057659463 0.0068323300 13031.8379
50 -154.0855209365 0.279E-03 0.2054800970 0.0068211365 13165.4384
51 -154.0854653006 0.280E-03 0.2051327475 0.0068118113 13269.6606
52 -154.0854679277 0.274E-03 0.2050852650 0.0068142728 13373.4085
53 -154.0854446222 0.268E-03 0.2049701016 0.0068090111 13427.0072
54 -154.0854480390 0.263E-03 0.2049482322 0.0068111507 13508.2473
55 -154.0854386392 0.258E-03 0.2049494935 0.0068075330 13588.2023
56 -154.0854916032 0.249E-03 0.2053027183 0.0068154072 13629.9231
57 -154.0854587503 0.247E-03 0.2051199821 0.0068093755 13649.9523
58 -154.0855146838 0.249E-03 0.2054583468 0.0068186075 13758.5251
59 -154.0855511988 0.247E-03 0.2057141429 0.0068239643 13786.6916
60 -154.0856365854 0.258E-03 0.2061417197 0.0068406308 13838.5172
61 -154.0855927795 0.256E-03 0.2058634833 0.0068334137 13900.0193
62 -154.0856454075 0.257E-03 0.2061573944 0.0068429687 13963.8266
63 -154.0856615126 0.253E-03 0.2061892512 0.0068474887 14081.1763
64 -154.0856168600 0.250E-03 0.2059321600 0.0068392353 14109.3530
65 -154.0855959173 0.247E-03 0.2058258427 0.0068353746 14142.3807
66 -154.0856144292 0.244E-03 0.2059156304 0.0068388392 14147.1169
67 -154.0855854360 0.242E-03 0.2057657991 0.0068332581 14234.2059
68 -154.0855791686 0.238E-03 0.2057914929 0.0068304132 14304.3038
69 -154.0855774796 0.235E-03 0.2057660854 0.0068300710 14391.7763
70 -154.0855883470 0.230E-03 0.2057726242 0.0068336582 14413.5371
71 -154.0856297731 0.231E-03 0.2059858595 0.0068421309 14504.1176
72 -154.0856233213 0.227E-03 0.2059232701 0.0068418142 14514.5732
73 -154.0855760569 0.229E-03 0.2056871540 0.0068323117 14546.8417
74 -154.0855874285 0.226E-03 0.2057692939 0.0068337945 14655.9772
75 -154.0855978826 0.224E-03 0.2058513725 0.0068348370 14684.6223
76 -154.0855889864 0.221E-03 0.2057780029 0.0068339294 14733.2991
77 -154.0856548332 0.225E-03 0.2061947155 0.0068445800 14829.8163
78 -154.0856494862 0.223E-03 0.2061561992 0.0068437079 14902.3678
79 -154.0856658715 0.220E-03 0.2062627355 0.0068463294 14919.1733
80 -154.0856718722 0.218E-03 0.2063164414 0.0068468860 15005.5011
81 -154.0855988596 0.227E-03 0.2058760643 0.0068343029 15028.6425
82 -154.0855741977 0.226E-03 0.2057519217 0.0068292628 15113.1152
84 -154.0856031717 0.231E-03 0.2059105638 0.0068343204 15182.6858
85 -154.0855724632 0.230E-03 0.2056664431 0.0068307296 15246.0486
86 -154.0855505809 0.228E-03 0.2055687387 0.0068258844 15312.2477
87 -154.0855513757 0.226E-03 0.2055988643 0.0068253161 15409.4043
89 -154.0855170193 0.222E-03 0.2053949945 0.0068189881 15441.9737
90 -154.0854811547 0.221E-03 0.2052508926 0.0068103941 15444.7536
91 -154.0854941156 0.219E-03 0.2053523531 0.0068120676 15564.7518
92 -154.0854674595 0.218E-03 0.2051803737 0.0068078603 15606.1493
93 -154.0854542453 0.216E-03 0.2051504051 0.0068042256 15653.8148
94 -154.0854586408 0.214E-03 0.2052058349 0.0068042825 15663.2219
95 -154.0854717952 0.212E-03 0.2052644548 0.0068072045 15693.6738
96 -154.0854839727 0.211E-03 0.2053001723 0.0068107041 15755.2910
97 -154.0854673171 0.209E-03 0.2052482457 0.0068064823 15827.5805
98 -154.0854955316 0.209E-03 0.2054146834 0.0068115423 15851.9476
100 -154.0855166749 0.208E-03 0.2055456948 0.0068148091 15893.4718
101 -154.0855096785 0.206E-03 0.2055250508 0.0068130179 15915.6768
103 -154.0855307153 0.204E-03 0.2056712105 0.0068159397 16008.8986
104 -154.0854952239 0.205E-03 0.2054426052 0.0068103166 16093.8691
105 -154.0855078689 0.204E-03 0.2055281071 0.0068124636 16165.6204
106 -154.0855118546 0.202E-03 0.2055710245 0.0068126304 16175.9300
107 -154.0854945966 0.200E-03 0.2054969216 0.0068085638 16206.6122
109 -154.0854418968 0.204E-03 0.2051743795 0.0067995631 16231.4329
110 -154.0854335741 0.202E-03 0.2051362328 0.0067978478 16263.1576
111 -154.0854613832 0.202E-03 0.2052768063 0.0068032448 16339.7829
112 -154.0855078175 0.206E-03 0.2055002048 0.0068129476 16356.0294
113 -154.0855105106 0.202E-03 0.2055072614 0.0068137732 16423.6103
114 -154.0855043644 0.201E-03 0.2054842592 0.0068121358 16487.4142
115 -154.0854782710 0.201E-03 0.2053375699 0.0068073278 16522.4613
117 -154.0854689482 0.198E-03 0.2052663793 0.0068059544 16534.1011
118 -154.0854518183 0.197E-03 0.2051481239 0.0068032846 16583.9897
119 -154.0854472918 0.195E-03 0.2051334167 0.0068020608 16605.8536
120 -154.0854628838 0.195E-03 0.2052328690 0.0068043802 16683.4780
122 -154.0854578096 0.194E-03 0.2052359752 0.0068025408 16739.7518
123 -154.0854714110 0.193E-03 0.2053113086 0.0068048598 16821.7414
124 -154.0854656923 0.191E-03 0.2052873410 0.0068036024 16934.0784
125 -154.0854948157 0.192E-03 0.2054744711 0.0068080765 16978.3604
126 -154.0855083172 0.191E-03 0.2055454917 0.0068107918 17056.3388
127 -154.0855139501 0.190E-03 0.2056074132 0.0068110011 17072.1295
128 -154.0855403308 0.191E-03 0.2057815528 0.0068149754 17144.3144
129 -154.0855835181 0.194E-03 0.2060021899 0.0068236606 17160.4360
131 -154.0855786712 0.191E-03 0.2059664332 0.0068230047 17218.8735
132 -154.0855994558 0.191E-03 0.2060737220 0.0068270975 17234.4450
133 -154.0855996082 0.189E-03 0.2060830722 0.0068267154 17237.5834
134 -154.0855719788 0.190E-03 0.2059321952 0.0068217404 17307.2425
135 -154.0855632424 0.188E-03 0.2058826498 0.0068201057 17322.2585
136 -154.0855981960 0.190E-03 0.2060809666 0.0068262322 17396.2881
137 -154.0855919252 0.189E-03 0.2060289298 0.0068256094 17486.3126
138 -154.0856074759 0.188E-03 0.2061315588 0.0068280315 17517.2174
139 -154.0855948892 0.187E-03 0.2060458292 0.0068262146 17538.3676
141 -154.0856143835 0.185E-03 0.2061204462 0.0068307953 17580.3961
142 -154.0856184896 0.184E-03 0.2061351345 0.0068316711 17631.1741
143 -154.0856176768 0.182E-03 0.2061611029 0.0068306977 17698.3917
144 -154.0856307962 0.181E-03 0.2062190434 0.0068334895 17720.2921
145 -154.0856256367 0.180E-03 0.2061982840 0.0068323111 17730.7636
146 -154.0856140959 0.179E-03 0.2061306095 0.0068301485 17780.1553
147 -154.0855893834 0.179E-03 0.2059976915 0.0068254952 17859.0971
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320 -154.0854464209 0.126E-03 0.2050502163 0.0068026747 22470.6973
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327 -154.0854667195 0.124E-03 0.2051495889 0.0068067877 22582.3314
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