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CBD/CBD_CIPSI/D2h/Pop/triplet/CBD_D2h.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 22/01/2021 09:07:26
===============
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://172.28.1.91:41279
[0] MPI startup(): I_MPI_DAPL_TRANSLATION_CACHE variable has been removed from the product, its value is ignored
[0] MPI startup(): I_MPI_EXTRA_FILESYSTEM_LIST environment variable is not supported.
[0] MPI startup(): Similar variables:
I_MPI_EXTRA_FILESYSTEM
I_MPI_EXTRA_FILESYSTEM_FORCE
[0] MPI startup(): To check the list of supported variables, use the impi_info utility or refer to https://software.intel.com/en-us/mpi-library/documentation/get-started.
* mo_num 80
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.034359 GB ] [ VIRT MEM : 6.661167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001882 s ] [ CPU TIME: 0.260345 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 6.661167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.004182 s ] [ CPU TIME: 0.403768 s ] <<<<< ..
* N_int 2
MO map initialized: 5250420
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 6.661167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.007470 s ] [ CPU TIME: 0.614196 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034584 GB ] [ VIRT MEM : 6.661167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.008804 s ] [ CPU TIME: 0.700016 s ] <<<<< ..
AO map initialized : 6374235
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034817 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.025324 s ] [ CPU TIME: 1.731195 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034855 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028135 s ] [ CPU TIME: 1.910163 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034882 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.031560 s ] [ CPU TIME: 2.119981 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034904 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034578 s ] [ CPU TIME: 2.302975 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.035046 GB ] [ VIRT MEM : 6.661179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038063 s ] [ CPU TIME: 2.528270 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.035046 GB ] [ VIRT MEM : 6.661201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.038928 s ] [ CPU TIME: 2.585768 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036514 GB ] [ VIRT MEM : 6.802010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101657 s ] [ CPU TIME: 5.369530 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036671 GB ] [ VIRT MEM : 6.802010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.104538 s ] [ CPU TIME: 5.558268 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036686 GB ] [ VIRT MEM : 6.802010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.107568 s ] [ CPU TIME: 5.758670 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036690 GB ] [ VIRT MEM : 6.802010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.110164 s ] [ CPU TIME: 5.931520 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 : 98.2308730000000 s
wall time : 1.66421890258789 s ( x 59.0252116757292 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.089092 GB ] [ VIRT MEM : 6.901718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.728197 s ] [ CPU TIME: 101.116474 s ] <<<<< ..
Buffers : 17.57608 MB / core
8.333333 % in 3.08998584747314 s 53.0745048522949 MB
Molecular integrals provided:
Size of MO map 53.0247993469238 MB
Number of MO integrals: 2804843
cpu time : 237.944464000000 s
wall time : 3.49958801269531 s ( x 67.9921359705253 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.538036 GB ] [ VIRT MEM : 7.383095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.204871 s ] [ CPU TIME: 338.907132 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.538036 GB ] [ VIRT MEM : 7.383095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.206121 s ] [ CPU TIME: 338.994919 s ] <<<<< ..
* Number of determinants 1321
* Dimension of the psi arrays 100000
Read psi_coef 1321 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.539589 GB ] [ VIRT MEM : 7.384594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.224434 s ] [ CPU TIME: 340.137874 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.539589 GB ] [ VIRT MEM : 7.384594 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.225017 s ] [ CPU TIME: 340.179734 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.542614 GB ] [ VIRT MEM : 7.387581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.261321 s ] [ CPU TIME: 342.431111 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.542778 GB ] [ VIRT MEM : 7.387764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.282240 s ] [ CPU TIME: 343.867260 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 0.542778 GB ] [ VIRT MEM : 7.387764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.282903 s ] [ CPU TIME: 343.914017 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.542778 GB ] [ VIRT MEM : 7.390751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.284356 s ] [ CPU TIME: 344.008306 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 0.561428 GB ] [ VIRT MEM : 7.414234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.287491 s ] [ CPU TIME: 344.215452 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.561428 GB ] [ VIRT MEM : 7.414234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.288119 s ] [ CPU TIME: 344.259806 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.561428 GB ] [ VIRT MEM : 7.414234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.289445 s ] [ CPU TIME: 344.353187 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.561428 GB ] [ VIRT MEM : 7.414234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.290098 s ] [ CPU TIME: 344.399483 s ] <<<<< ..
* Number of unique alpha determinants 661
* Number of unique beta determinants 661
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.562164 GB ] [ VIRT MEM : 7.424717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.308546 s ] [ CPU TIME: 345.670285 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 0.562164 GB ] [ VIRT MEM : 7.424717 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.309931 s ] [ CPU TIME: 345.766888 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.564438 GB ] [ VIRT MEM : 7.494896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.488650 s ] [ CPU TIME: 346.693554 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 0.564438 GB ] [ VIRT MEM : 7.494896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.489325 s ] [ CPU TIME: 346.740884 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.564438 GB ] [ VIRT MEM : 7.494896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.492170 s ] [ CPU TIME: 346.939343 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 0.564438 GB ] [ VIRT MEM : 7.494896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.493889 s ] [ CPU TIME: 347.058992 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.940275 s ] [ CPU TIME: 378.590876 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.940921 s ] [ CPU TIME: 378.636955 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.941859 s ] [ CPU TIME: 378.702952 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.942905 s ] [ CPU TIME: 378.776297 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.943174 s ] [ CPU TIME: 378.795908 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 0.960720 GB ] [ VIRT MEM : 9.611923 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.943801 s ] [ CPU TIME: 378.839502 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.967121 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.952754 s ] [ CPU TIME: 379.470775 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 0.967121 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.953368 s ] [ CPU TIME: 379.514973 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 661
.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.955042 s ] [ CPU TIME: 379.623730 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.955908 s ] [ CPU TIME: 379.683693 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616409 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.966230 s ] [ CPU TIME: 380.394382 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.967000 s ] [ CPU TIME: 380.448009 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.967921 s ] [ CPU TIME: 380.511932 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.968523 s ] [ CPU TIME: 380.554137 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.967827 GB ] [ VIRT MEM : 9.616459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.968819 s ] [ CPU TIME: 380.574429 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 -153.6462257840 0.000000 0.163E-23 -153.6310561139 2.000000 0.126E-10
2 -153.6462257840 0.000000 0.595E-24 -153.6310561139 2.000000 0.616E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 0.970222 GB ] [ VIRT MEM : 9.620567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.008817 s ] [ CPU TIME: 383.387957 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.970222 GB ] [ VIRT MEM : 9.620567 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.009994 s ] [ CPU TIME: 383.470315 s ] <<<<< ..
* Energy of state 1 -153.6462257839751
* S^2 of state 1 0.3720286153568643E-24
* Energy of state 2 -153.6310561139364
* S^2 of state 2 2.000000018593644
* Saved determinants 1321
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.084712 s ] [ CPU TIME: 387.803267 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.524518
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.085583 s ] [ CPU TIME: 387.866149 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.087281 s ] [ CPU TIME: 387.986201 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.087974 s ] [ CPU TIME: 388.034964 s ] <<<<< ..
* Number of generators 216
.. >>>>> [ RES MEM : 0.970695 GB ] [ VIRT MEM : 9.620880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.088247 s ] [ CPU TIME: 388.054696 s ] <<<<< ..
* Number of selectors 216
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6462257839751
* PT2 Energy denominator -153.6310561139364
.. >>>>> [ RES MEM : 0.975212 GB ] [ VIRT MEM : 9.628365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.097363 s ] [ CPU TIME: 388.697391 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 0.975212 GB ] [ VIRT MEM : 9.628365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.097638 s ] [ CPU TIME: 388.717394 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 1
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2135611798614263E-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 : 0.977558 GB ] [ VIRT MEM : 9.634216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.131840 s ] [ CPU TIME: 390.637629 s ] <<<<< ..
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 0.977890 GB ] [ VIRT MEM : 9.634216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.323345 s ] [ CPU TIME: 402.594945 s ] <<<<< ..
* Number of generators 216
.. >>>>> [ RES MEM : 0.977890 GB ] [ VIRT MEM : 9.634216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.323625 s ] [ CPU TIME: 402.615237 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 -154.1722897801 0.00 1.5129757672 0.2374185470 0.6223
========== ================= =========== =============== =============== =================
n_d = 1868
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.524518
.. >>>>> [ RES MEM : 1.003582 GB ] [ VIRT MEM : 9.651344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.968227 s ] [ CPU TIME: 446.201665 s ] <<<<< ..
* Number of generators 216
.. >>>>> [ RES MEM : 1.003582 GB ] [ VIRT MEM : 9.651344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.968514 s ] [ CPU TIME: 446.222942 s ] <<<<< ..
* Number of selectors 216
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.154240 0.8663713
# Total weight 1.154240 2.187170
* Correlation ratio 0.1941447810245413E-10
Summary at N_det = 1321
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.64622578 -153.63105611
# Excit. (au) 0.00000000 0.01516967
# Excit. (eV) 0.00000000 0.41278791
# PT2 -0.62880538 ************** -0.54123367 0.00000000
# rPT2 -0.46992604 ************** -0.43738933 0.00000000
#
# E+PT2 -154.27503116 ************** -154.17228978 0.00000000
# E+rPT2 -154.11615182 ************** -154.06844544 0.00000000
# Excit. (au) 0.00000000 ************** 0.10274138 **************
# Excit. (eV) 0.00000000 ************** 2.79573648 **************
# ============ ============================= =============================
N_det = 1321
N_states = 2
N_sop = 661
* State 1
< S^2 > = 3.720286153568643E-025
E = -153.646225783975
Variance = 1.57968143167477
PT norm = 0.581458819899335
PT2 = -0.628805377430527
rPT2 = -0.469926035551236
E+PT2 = -154.275031161406 +/- 3.402823466385289E+038
E+rPT2 = -154.116151819526 +/- 2.543037001008833E+038
* State 2
< S^2 > = 2.00000001859364
E = -153.631056113936
Variance = 1.51297576722797
PT norm = 0.487256141105327
PT2 = -0.541233666138403
rPT2 = -0.437389327508427
E+PT2 = -154.172289780075 +/- 0.000000000000000E+000
E+rPT2 = -154.068445441445 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.516967003868785E-002 0.412787908340501
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.102741381330812 2.79573647886859
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 4.770637808150013E-002 1.29815717629590
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.003582 GB ] [ VIRT MEM : 9.651344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.971837 s ] [ CPU TIME: 446.453985 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 = -555.267001261237
Vee = 149.258386778111
Vecp = 0.000000000000000E+000
T = 153.523816919111
State 2
---------
Vnn = 98.8385717800406
Ven = -555.042334931992
Vee = 148.982300441897
Vecp = 0.000000000000000E+000
T = 153.590406596118
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.009815 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.991882 s ] [ CPU TIME: 447.833238 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.009815 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.994960 s ] [ CPU TIME: 448.038150 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 1.009815 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6.997912 s ] [ CPU TIME: 448.239157 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 1.009815 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.014213 s ] [ CPU TIME: 449.350103 s ] <<<<< ..
* Number of unique alpha determinants 1024
* Number of unique beta determinants 1024
.. >>>>> [ RES MEM : 1.010777 GB ] [ VIRT MEM : 9.698265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.044465 s ] [ CPU TIME: 451.486659 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3195
* Number of threads for diagonalization 72
* Memory(Gb) 0.7386852055788040E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6463017865 0.000093 0.133E+00 -153.6311322031 1.999959 0.587E-01
2 -153.7643793654 0.000249 0.498E-02 -153.7068720214 1.999987 0.146E-01
3 -153.7694278445 0.000044 0.406E-03 -153.7117245378 1.999999 0.273E-03
4 -153.7698201485 0.000009 0.372E-04 -153.7119942115 2.000000 0.118E-04
5 -153.7698562147 0.000002 0.566E-05 -153.7120038561 2.000000 0.629E-06
6 -153.7698621052 0.000000 0.836E-06 -153.7120044609 2.000000 0.324E-07
7 -153.7698628508 0.000000 0.348E-07 -153.7120044963 2.000000 0.113E-08
8 -153.7698628889 0.000000 0.128E-08 -153.7120044975 2.000000 0.519E-10
9 -153.7698628902 0.000000 0.843E-10 -153.7120044976 2.000000 0.428E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.019325 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.312637 s ] [ CPU TIME: 470.403788 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.019325 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.312992 s ] [ CPU TIME: 470.429090 s ] <<<<< ..
* Energy of state 1 -153.7698628902463
* S^2 of state 1 0.2660800621208138E-09
* Energy of state 2 -153.7120044976032
* S^2 of state 2 1.999999966453271
* Saved determinants 3195
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.154240 0.8663713
# Total weight 1.154240 1.909945
.. >>>>> [ RES MEM : 1.019852 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.451959 s ] [ CPU TIME: 477.853373 s ] <<<<< ..
* Number of generators 2273
.. >>>>> [ RES MEM : 1.019852 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.452288 s ] [ CPU TIME: 477.877612 s ] <<<<< ..
* Number of selectors 2273
* Number of comb teeth 48
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7698628902463
* PT2 Energy denominator -153.7120044976032
.. >>>>> [ RES MEM : 1.020821 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.465178 s ] [ CPU TIME: 478.785963 s ] <<<<< ..
* Number of generators 801
.. >>>>> [ RES MEM : 1.020821 GB ] [ VIRT MEM : 9.704044 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.465452 s ] [ CPU TIME: 478.806189 s ] <<<<< ..
* Number of selectors 801
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 801
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4189638521522283E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0990827744 0.118 1.0902497471 0.1190868237 2.9929
791 -154.2044860717 0.00 1.3473154937 0.1636830646 3.1383
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.060627 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.628154 s ] [ CPU TIME: 698.799236 s ] <<<<< ..
* Number of generators 1472
.. >>>>> [ RES MEM : 1.060627 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.628436 s ] [ CPU TIME: 698.820490 s ] <<<<< ..
* Number of selectors 1472
* Number of comb teeth 36
* pt2_n_tasks_max 1
* Number of tasks 1472
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4193059891462326E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1389286258 0.520E-03 1.3436157337 0.1579854749 1.1652
========== ================= =========== =============== =============== =================
n_d = 4518
Using pt2-matching weight in selection
# PT2 weight 1.154240 0.8663713
# Total weight 1.154240 1.909945
.. >>>>> [ RES MEM : 1.062519 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.990149 s ] [ CPU TIME: 792.285154 s ] <<<<< ..
* Number of generators 2273
.. >>>>> [ RES MEM : 1.062519 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11.990444 s ] [ CPU TIME: 792.307136 s ] <<<<< ..
* Number of selectors 2273
* Number of comb teeth 48
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.183237 0.8451388
# Total weight 1.183237 1.863137
* Correlation ratio 0.2487035549941858
Summary at N_det = 3195
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.76986289 -153.71200450
# Excit. (au) 0.00000000 0.05785839
# Excit. (eV) 0.00000000 1.57440767
# PT2 -0.43462318 0.00000000 -0.42719716 0.00007594
# rPT2 -0.37348931 0.00000000 -0.36888424 0.00006557
#
# E+PT2 -154.20448607 0.00000000 -154.13920166 0.00007594
# E+rPT2 -154.14335220 0.00000000 -154.08088874 0.00006557
# Excit. (au) 0.00000000 0.00000000 0.06528441 0.00007594
# Excit. (eV) 0.00000000 0.00000000 1.77648001 0.00206644
# ============ ============================= =============================
N_det = 3195
N_states = 2
N_sop = 1018
* State 1
< S^2 > = 2.660800621208138E-010
E = -153.769862890246
Variance = 1.34731549370007
PT norm = 0.404577637309106
PT2 = -0.434623181443875
rPT2 = -0.373489307064295
E+PT2 = -154.204486071690 +/- 0.000000000000000E+000
E+rPT2 = -154.143352197311 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.99999996645327
E = -153.712004497603
Variance = 1.34447840279364
PT norm = 0.397591724517617
PT2 = -0.427197162966340
rPT2 = -0.368884244327633
E+PT2 = -154.139201660570 +/- 7.594020789221549E-005
E+rPT2 = -154.080888741931 +/- 6.557427958530367E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.785839264314063E-002 1.57440767124104
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.528441112067551E-002 1.77648000549892
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.246345537979892E-002 1.69971785992635
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.646070206874
Vee = 149.261542722407
Vecp = 0.000000000000000E+000
T = 153.776092814180
State 2
---------
Vnn = 98.8385717800406
Ven = -555.047789355160
Vee = 148.803681448486
Vecp = 0.000000000000000E+000
T = 153.693531629030
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4699 -154.24869640
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4374 -154.14789308 0.10080332 2.74299922
=========== =================== =================== ===================
* Number of unique alpha determinants 1900
* Number of unique beta determinants 1900
.. >>>>> [ RES MEM : 1.064789 GB ] [ VIRT MEM : 9.720592 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.073384 s ] [ CPU TIME: 798.135204 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 7732
* Number of threads for diagonalization 72
* Memory(Gb) 0.1599167659878731E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.7699115998 0.000045 0.376E-01 -153.7120074416 2.000000 0.248E-01
2 -153.8446656519 0.000010 0.372E-02 -153.7620793849 2.000001 0.344E-02
3 -153.8460514800 0.000002 0.191E-03 -153.7632595159 2.000000 0.175E-03
4 -153.8462090950 0.000000 0.145E-04 -153.7634486715 1.999999 0.156E-04
5 -153.8462259205 0.000000 0.125E-05 -153.7634652903 2.000000 0.573E-06
6 -153.8462276980 0.000000 0.128E-06 -153.7634661249 2.000000 0.289E-07
7 -153.8462278803 0.000000 0.744E-08 -153.7634661617 2.000000 0.200E-08
8 -153.8462278911 0.000000 0.320E-09 -153.7634661642 2.000000 0.142E-09
9 -153.8462278915 0.000000 0.129E-10 -153.7634661644 2.000000 0.588E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.074356 GB ] [ VIRT MEM : 9.725796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.352634 s ] [ CPU TIME: 817.910132 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.073254 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.353156 s ] [ CPU TIME: 817.947680 s ] <<<<< ..
* Energy of state 1 -153.8462278915185
* S^2 of state 1 0.1984655487727496E-10
* Energy of state 2 -153.7634661643603
* S^2 of state 2 1.999999936503114
* Saved determinants 7732
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.183237 0.8451388
# Total weight 1.183237 1.812189
.. >>>>> [ RES MEM : 1.073257 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.641662 s ] [ CPU TIME: 832.122854 s ] <<<<< ..
* Number of generators 6788
.. >>>>> [ RES MEM : 1.073257 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.641983 s ] [ CPU TIME: 832.146101 s ] <<<<< ..
* Number of selectors 6788
* Number of comb teeth 72
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8462278915185
* PT2 Energy denominator -153.7634661643603
.. >>>>> [ RES MEM : 1.073505 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.653906 s ] [ CPU TIME: 832.988165 s ] <<<<< ..
* Number of generators 2541
.. >>>>> [ RES MEM : 1.073505 GB ] [ VIRT MEM : 9.724060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12.654188 s ] [ CPU TIME: 833.008984 s ] <<<<< ..
* Number of selectors 2541
* Number of comb teeth 60
* pt2_n_tasks_max 1
* Number of tasks 2541
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9161694746464491E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1872888856 0.416E-03 1.1581106142 0.1159407926 4.5054
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.193134 GB ] [ VIRT MEM : 9.835331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.368840 s ] [ CPU TIME: 1157.609197 s ] <<<<< ..
* Number of generators 4254
.. >>>>> [ RES MEM : 1.193134 GB ] [ VIRT MEM : 9.835331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.369140 s ] [ CPU TIME: 1157.631958 s ] <<<<< ..
* Number of selectors 4254
* Number of comb teeth 57
* pt2_n_tasks_max 1
* Number of tasks 4254
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9170153953135013E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1269134270 0.280E-03 1.2169875838 0.1252591624 2.3527
========== ================= =========== =============== =============== =================
n_d = 10934
Using pt2-matching weight in selection
# PT2 weight 1.183237 0.8451388
# Total weight 1.183237 1.812189
.. >>>>> [ RES MEM : 1.203457 GB ] [ VIRT MEM : 9.835426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.019522 s ] [ CPU TIME: 1341.593429 s ] <<<<< ..
* Number of generators 6788
.. >>>>> [ RES MEM : 1.203457 GB ] [ VIRT MEM : 9.835426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.019849 s ] [ CPU TIME: 1341.617259 s ] <<<<< ..
* Number of selectors 6788
* Number of comb teeth 72
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.056929 0.9461374
# Total weight 1.056929 2.028754
* Correlation ratio 0.3958098424579867
Summary at N_det = 7732
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.84622789 -153.76346616
# Excit. (au) 0.00000000 0.08276173
# Excit. (eV) 0.00000000 2.25206218
# PT2 -0.34065217 0.00000944 -0.36351034 0.00008208
# rPT2 -0.30529636 0.00000846 -0.32302876 0.00007294
#
# E+PT2 -154.18688006 0.00000944 -154.12697651 0.00008208
# E+rPT2 -154.15152425 0.00000846 -154.08649493 0.00007294
# Excit. (au) 0.00000000 0.00001335 0.05990355 0.00008262
# Excit. (eV) 0.00000000 0.00036317 1.63005928 0.00224833
# ============ ============================= =============================
N_det = 7732
N_states = 2
N_sop = 1700
* State 1
< S^2 > = 1.984655487727496E-011
E = -153.846227891518
Variance = 1.15667164098758
PT norm = 0.340305950272908
PT2 = -0.340652165555810
rPT2 = -0.305296361809631
E+PT2 = -154.186880057074 +/- 9.437277009161511E-006
E+rPT2 = -154.151524253328 +/- 8.457795451221521E-006
* State 2
< S^2 > = 1.99999993650311
E = -153.763466164360
Variance = 1.21638122397042
PT norm = 0.354003965451355
PT2 = -0.363510342087380
rPT2 = -0.323028762735329
E+PT2 = -154.126976506448 +/- 8.208384052834207E-005
E+rPT2 = -154.086494927096 +/- 7.294274296069605E-005
-----
Variational Energy difference (au | eV)
Delta E = 8.276172715818575E-002 2.25206218442110
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.990355062661562E-002 1.63005927632351
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.502932623249080E-002 1.76953878942932
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.716189407622
Vee = 149.180695484988
Vecp = 0.000000000000000E+000
T = 153.850694251075
State 2
---------
Vnn = 98.8385717800406
Ven = -555.019031340587
Vee = 148.664437997999
Vecp = 0.000000000000000E+000
T = 153.752555398187
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3735 -154.18811013
-0.4699 -154.22098740
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3689 -154.12598768 0.06212246 1.69043883
-0.4374 -154.13872194 0.08226546 2.23855796
=========== =================== =================== ===================
* Number of unique alpha determinants 3858
* Number of unique beta determinants 3858
.. >>>>> [ RES MEM : 1.206554 GB ] [ VIRT MEM : 9.882347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.144668 s ] [ CPU TIME: 1350.326783 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 18668
* Number of threads for diagonalization 72
* Memory(Gb) 0.3627927228808403E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8462289317 0.000001 0.312E-01 -153.7634802621 2.000001 0.269E-01
2 -153.9238783388 0.000004 0.302E-02 -153.8274333277 2.000002 0.305E-02
3 -153.9251982167 0.000002 0.159E-03 -153.8286563072 2.000000 0.161E-03
4 -153.9253686483 0.000001 0.109E-04 -153.8288675353 2.000000 0.163E-04
5 -153.9253837238 0.000000 0.662E-06 -153.8288885982 2.000000 0.615E-06
6 -153.9253848249 0.000000 0.513E-07 -153.8288896394 2.000000 0.247E-07
7 -153.9253849081 0.000000 0.377E-08 -153.8288896812 2.000000 0.179E-08
8 -153.9253849146 0.000000 0.182E-09 -153.8288896832 2.000000 0.109E-09
9 -153.9253849149 0.000000 0.695E-11 -153.8288896833 2.000000 0.847E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.239429 GB ] [ VIRT MEM : 10.308205 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.818480 s ] [ CPU TIME: 1398.250745 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.231285 GB ] [ VIRT MEM : 10.295235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.820014 s ] [ CPU TIME: 1398.361678 s ] <<<<< ..
* Energy of state 1 -153.9253849148756
* S^2 of state 1 0.1126192493792497E-10
* Energy of state 2 -153.8288896833314
* S^2 of state 2 1.999999972941962
* Saved determinants 18668
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.056929 0.9461374
# Total weight 1.056929 1.992360
.. >>>>> [ RES MEM : 1.235741 GB ] [ VIRT MEM : 10.296982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.295152 s ] [ CPU TIME: 1420.228715 s ] <<<<< ..
* Number of generators 17636
.. >>>>> [ RES MEM : 1.235741 GB ] [ VIRT MEM : 10.296982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.295477 s ] [ CPU TIME: 1420.252670 s ] <<<<< ..
* Number of selectors 17636
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9253849148756
* PT2 Energy denominator -153.8288896833314
.. >>>>> [ RES MEM : 1.231049 GB ] [ VIRT MEM : 10.288189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.311911 s ] [ CPU TIME: 1421.432070 s ] <<<<< ..
* Number of generators 6277
.. >>>>> [ RES MEM : 1.231049 GB ] [ VIRT MEM : 10.288189 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.312195 s ] [ CPU TIME: 1421.453133 s ] <<<<< ..
* Number of selectors 6277
* Number of comb teeth 85
* pt2_n_tasks_max 1
* Number of tasks 6277
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2114375449344516
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1802191413 0.519E-03 0.9450192023 0.0792779216 7.5912
72 -154.1808972737 0.480E-04 0.9490874025 0.0793817227 8.6062
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 1.507156 GB ] [ VIRT MEM : 10.464951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.201969 s ] [ CPU TIME: 2035.118131 s ] <<<<< ..
* Number of generators 11384
.. >>>>> [ RES MEM : 1.507156 GB ] [ VIRT MEM : 10.464951 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.202280 s ] [ CPU TIME: 2035.141328 s ] <<<<< ..
* Number of selectors 11384
* Number of comb teeth 78
* pt2_n_tasks_max 2
* Number of tasks 11657
* Number of fragmented tasks 273
* Number of threads for PT2 72
* Memory (Gb) 0.2117282065749168
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1199189237 0.368E-03 1.0463471435 0.0927321656 2.5421
========== ================= =========== =============== =============== =================
n_d = 26400
Using pt2-matching weight in selection
# PT2 weight 1.056929 0.9461374
# Total weight 1.056929 1.992360
.. >>>>> [ RES MEM : 1.514988 GB ] [ VIRT MEM : 10.472969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.829960 s ] [ CPU TIME: 2290.053660 s ] <<<<< ..
* Number of generators 17636
.. >>>>> [ RES MEM : 1.514988 GB ] [ VIRT MEM : 10.472969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 33.830279 s ] [ CPU TIME: 2290.077596 s ] <<<<< ..
* Number of selectors 17636
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.7240183 1.381181
# Total weight 0.7240183 2.908467
* Correlation ratio 0.5411115174796669
Summary at N_det = 18668
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.92538491 -153.82888968
# Excit. (au) 0.00000000 0.09649523
# Excit. (eV) 0.00000000 2.62577002
# PT2 -0.25553391 0.00004633 -0.29094892 0.00017127
# rPT2 -0.23674031 0.00004292 -0.26627545 0.00015674
#
# E+PT2 -154.18091883 0.00004633 -154.11983860 0.00017127
# E+rPT2 -154.16212523 0.00004292 -154.09516513 0.00015674
# Excit. (au) 0.00000000 0.00006552 0.06108022 0.00017742
# Excit. (eV) 0.00000000 0.00178292 1.66207819 0.00482794
# ============ ============================= =============================
N_det = 18668
N_states = 2
N_sop = 3129
* State 1
< S^2 > = 1.126192493792497E-011
E = -153.925384914876
Variance = 0.949243011371734
PT norm = 0.281753209426547
PT2 = -0.255533912111057
rPT2 = -0.236740312905322
E+PT2 = -154.180918826987 +/- 4.633035156098636E-005
E+rPT2 = -154.162125227781 +/- 4.292292101251362E-005
* State 2
< S^2 > = 1.99999997294196
E = -153.828889683331
Variance = 1.04731136570420
PT norm = 0.304403464851384
PT2 = -0.290948920136984
rPT2 = -0.266275446038330
E+PT2 = -154.119838603468 +/- 1.712676563308695E-004
E+rPT2 = -154.095165129370 +/- 1.567435670837696E-004
-----
Variational Energy difference (au | eV)
Delta E = 9.649523154422468E-002 2.62577001954475
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.108022351829795E-002 1.66207818909615
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.696009841121509E-002 1.82207779700859
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.756985917269
Vee = 149.083536834666
Vecp = 0.000000000000000E+000
T = 153.909492387686
State 2
---------
Vnn = 98.8385717800406
Ven = -554.918210914788
Vee = 148.469120650333
Vecp = 0.000000000000000E+000
T = 153.781628801083
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3053 -154.19873291
-0.3735 -154.19423335
-0.4699 -154.21038138
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3230 -154.13584402 0.06288889 1.71129451
-0.3689 -154.13212510 0.06210825 1.69005218
-0.4374 -154.13656468 0.07381670 2.00865539
=========== =================== =================== ===================
* Number of unique alpha determinants 7964
* Number of unique beta determinants 7964
.. >>>>> [ RES MEM : 1.524288 GB ] [ VIRT MEM : 10.480789 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.101355 s ] [ CPU TIME: 2309.429025 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 45076
* Number of threads for diagonalization 72
* Memory(Gb) 0.8343141153454781E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9253852603 0.000000 0.253E-01 -153.8288975893 2.000001 0.300E-01
2 -153.9949819276 0.000002 0.196E-02 -153.9106778947 2.000002 0.315E-02
3 -153.9960011290 0.000001 0.131E-03 -153.9123047977 2.000000 0.207E-03
4 -153.9961464315 0.000000 0.754E-05 -153.9126033176 1.999999 0.233E-04
5 -153.9961590263 0.000000 0.378E-06 -153.9126363941 2.000000 0.844E-06
6 -153.9961597272 0.000000 0.216E-07 -153.9126380247 2.000000 0.387E-07
7 -153.9961597654 0.000000 0.166E-08 -153.9126380899 2.000000 0.166E-08
8 -153.9961597684 0.000000 0.110E-09 -153.9126380925 2.000000 0.837E-10
9 -153.9961597686 0.000000 0.410E-11 -153.9126380927 2.000000 0.461E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 1.575222 GB ] [ VIRT MEM : 10.460728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.034939 s ] [ CPU TIME: 2448.175917 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.555279 GB ] [ VIRT MEM : 10.428493 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.037928 s ] [ CPU TIME: 2448.391298 s ] <<<<< ..
* Energy of state 1 -153.9961597685615
* S^2 of state 1 0.3015710551313708E-11
* Energy of state 2 -153.9126380926796
* S^2 of state 2 1.999999941434720
* Saved determinants 45076
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7240183 1.381181
# Total weight 0.7240183 2.870774
.. >>>>> [ RES MEM : 1.535728 GB ] [ VIRT MEM : 10.407005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.921223 s ] [ CPU TIME: 2485.033042 s ] <<<<< ..
* Number of generators 43850
.. >>>>> [ RES MEM : 1.535728 GB ] [ VIRT MEM : 10.407005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.921606 s ] [ CPU TIME: 2485.061102 s ] <<<<< ..
* Number of selectors 43850
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -153.9961597685615
* PT2 Energy denominator -153.9126380926796
.. >>>>> [ RES MEM : 1.545185 GB ] [ VIRT MEM : 10.414528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.954458 s ] [ CPU TIME: 2487.419718 s ] <<<<< ..
* Number of generators 12782
.. >>>>> [ RES MEM : 1.545185 GB ] [ VIRT MEM : 10.414528 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.954800 s ] [ CPU TIME: 2487.444801 s ] <<<<< ..
* Number of selectors 12782
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 13146
* Number of fragmented tasks 364
* Number of threads for PT2 72
* Memory (Gb) 0.5006902111321687
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1806309533 0.924E-03 0.7523547118 0.0520598212 6.5792
23 -154.1813188319 0.240E-03 0.7557580965 0.0521826824 7.7168
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 2.001038 GB ] [ VIRT MEM : 10.744534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.573504 s ] [ CPU TIME: 3088.990031 s ] <<<<< ..
* Number of generators 31130
.. >>>>> [ RES MEM : 2.001038 GB ] [ VIRT MEM : 10.744534 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.573877 s ] [ CPU TIME: 3089.016559 s ] <<<<< ..
* Number of selectors 31130
* Number of comb teeth 99
* pt2_n_tasks_max 4
* Number of tasks 37721
* Number of fragmented tasks 5653
* Number of threads for PT2 72
* Memory (Gb) 0.5016740228980779
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1174579788 0.929E-03 0.8129523069 0.0588260885 3.1582
5 -154.1177889876 0.564E-03 0.8147304598 0.0589027497 4.7087
7 -154.1179062085 0.407E-03 0.8154750634 0.0589187327 6.3778
========== ================= =========== =============== =============== =================
n_d = 63747
Using pt2-matching weight in selection
# PT2 weight 0.7240183 1.381181
# Total weight 0.7240183 2.870774
.. >>>>> [ RES MEM : 1.937630 GB ] [ VIRT MEM : 10.676933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.383865 s ] [ CPU TIME: 3640.120167 s ] <<<<< ..
* Number of generators 43850
.. >>>>> [ RES MEM : 1.937630 GB ] [ VIRT MEM : 10.676933 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.384245 s ] [ CPU TIME: 3640.148217 s ] <<<<< ..
* Number of selectors 43850
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 0.5831289 1.714887
# Total weight 0.5831289 3.564380
* Correlation ratio 0.6654190465147866
Summary at N_det = 45076
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.99615977 -153.91263809
# Excit. (au) 0.00000000 0.08352168
# Excit. (eV) 0.00000000 2.27274145
# PT2 -0.18513245 0.00022020 -0.20506535 0.00022275
# rPT2 -0.17595115 0.00020928 -0.19365490 0.00021035
#
# E+PT2 -154.18129221 0.00022020 -154.11770344 0.00022275
# E+rPT2 -154.17211092 0.00020928 -154.10629299 0.00021035
# Excit. (au) 0.00000000 0.00031141 0.06358877 0.00031321
# Excit. (eV) 0.00000000 0.00847382 1.73033922 0.00852301
# ============ ============================= =============================
N_det = 45076
N_states = 2
N_sop = 6067
* State 1
< S^2 > = 3.015710551313708E-012
E = -153.996159768562
Variance = 0.755567455508980
PT norm = 0.228431466561329
PT2 = -0.185132445121679
rPT2 = -0.175951149634328
E+PT2 = -154.181292213683 +/- 2.201979279539718E-004
E+rPT2 = -154.172110918196 +/- 2.092776257837110E-004
* State 2
< S^2 > = 1.99999994143472
E = -153.912638092680
Variance = 0.813444144124493
PT norm = 0.242737720165434
PT2 = -0.205065351685544
rPT2 = -0.193654895256024
E+PT2 = -154.117703444365 +/- 2.227470610295599E-004
E+rPT2 = -154.106292987936 +/- 2.103527408102235E-004
-----
Variational Energy difference (au | eV)
Delta E = 8.352167588191151E-002 2.27274145056946
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.358876931804716E-002 1.73033922384602
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.581793026020932E-002 1.79099780642050
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.810513884220
Vee = 149.007868796657
Vecp = 0.000000000000000E+000
T = 153.967913538960
State 2
---------
Vnn = 98.8385717800406
Ven = -554.889399544776
Vee = 148.294432678140
Vecp = 0.000000000000000E+000
T = 153.843756993916
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2367 -154.20101399
-0.3053 -154.19998896
-0.3735 -154.19720243
-0.4699 -154.20617640
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2663 -154.13596729 0.06504670 1.77001158
-0.3230 -154.13592547 0.06406349 1.74325716
-0.3689 -154.13435349 0.06284894 1.71020746
-0.4374 -154.13603243 0.07014397 1.90871533
=========== =================== =================== ===================
* Number of unique beta determinants 17679
* Number of unique alpha determinants 17679
.. >>>>> [ RES MEM : 1.924725 GB ] [ VIRT MEM : 10.654491 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54.058298 s ] [ CPU TIME: 3688.326066 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 108827
* Number of threads for diagonalization 72
* Memory(Gb) 0.1966778188943863
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9961598568 0.000000 0.157E-01 -153.9126400303 2.000000 0.251E-01
2 -154.0453811684 0.000001 0.783E-03 -153.9911958718 2.000001 0.120E-02
3 -154.0458811341 0.000000 0.688E-04 -153.9921911009 2.000000 0.102E-03
4 -154.0459540109 0.000000 0.265E-05 -153.9923076567 2.000000 0.771E-05
5 -154.0459588377 0.000000 0.160E-06 -153.9923170198 2.000000 0.690E-06
6 -154.0459591466 0.000000 0.826E-08 -153.9923182057 2.000000 0.103E-06
7 -154.0459591620 0.000000 0.525E-09 -153.9923183379 2.000000 0.637E-08
8 -154.0459591630 0.000000 0.382E-10 -153.9923183490 2.000000 0.430E-09
9 -154.0459591630 0.000000 0.206E-11 -153.9923183498 2.000000 0.252E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.065983 GB ] [ VIRT MEM : 10.830425 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.657215 s ] [ CPU TIME: 4085.862719 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.017323 GB ] [ VIRT MEM : 10.754246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 59.663769 s ] [ CPU TIME: 4086.334368 s ] <<<<< ..
* Energy of state 1 -154.0459591630166
* S^2 of state 1 0.2127550076661067E-11
* Energy of state 2 -153.9923183497861
* S^2 of state 2 2.000000001709877
* Saved determinants 108827
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5831289 1.714887
# Total weight 0.5831289 3.582521
.. >>>>> [ RES MEM : 1.969406 GB ] [ VIRT MEM : 10.707371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.492441 s ] [ CPU TIME: 4137.869069 s ] <<<<< ..
* Number of generators 106949
.. >>>>> [ RES MEM : 1.969406 GB ] [ VIRT MEM : 10.707371 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.493001 s ] [ CPU TIME: 4137.909905 s ] <<<<< ..
* Number of selectors 106949
* Number of comb teeth 100
* pt2_n_tasks_max 11
* PT2 Energy denominator -154.0459591630166
* PT2 Energy denominator -153.9923183497861
.. >>>>> [ RES MEM : 1.995186 GB ] [ VIRT MEM : 10.730400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.565931 s ] [ CPU TIME: 4143.146863 s ] <<<<< ..
* Number of generators 21931
.. >>>>> [ RES MEM : 1.995186 GB ] [ VIRT MEM : 10.730400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 61.566256 s ] [ CPU TIME: 4143.171101 s ] <<<<< ..
* Number of selectors 21931
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 22845
* Number of fragmented tasks 457
* Number of threads for PT2 72
* Memory (Gb) 1.198589363582432
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1833002938 0.101E-02 0.6006634170 0.0360761877 6.7015
15 -154.1832690417 0.297E-03 0.6009145939 0.0360217693 7.8508
18 -154.1832632023 0.267E-03 0.6007174930 0.0360229255 9.2135
24 -154.1836078875 0.277E-03 0.6026076345 0.0360952636 10.2200
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.016739 GB ] [ VIRT MEM : 11.519398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.485515 s ] [ CPU TIME: 4895.101475 s ] <<<<< ..
* Number of generators 85219
.. >>>>> [ RES MEM : 3.016739 GB ] [ VIRT MEM : 11.519398 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72.486026 s ] [ CPU TIME: 4895.137746 s ] <<<<< ..
* Number of selectors 85219
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 111517
* Number of fragmented tasks 10872
* Number of threads for PT2 72
* Memory (Gb) 1.201948427148163
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1230119691 0.102E-02 0.5827351756 0.0334910139 6.4308
4 -154.1228137605 0.883E-03 0.5793836781 0.0335324132 7.7188
7 -154.1233393325 0.714E-03 0.5815991604 0.0336477977 11.5112
10 -154.1228968860 0.514E-03 0.5786877118 0.0335826811 12.5221
13 -154.1227536355 0.436E-03 0.5770486997 0.0335863269 13.8291
14 -154.1227288646 0.404E-03 0.5762073684 0.0336107316 16.3291
19 -154.1226567549 0.318E-03 0.5760650337 0.0335805221 17.5701
20 -154.1226597027 0.268E-03 0.5759223257 0.0335909068 18.7921
24 -154.1225836003 0.234E-03 0.5756122845 0.0335722288 19.9177
27 -154.1225458175 0.215E-03 0.5752169547 0.0335689935 20.9801
29 -154.1225559718 0.186E-03 0.5751737081 0.0335778943 22.7723
========== ================= =========== =============== =============== =================
n_d = 153904
Using pt2-matching weight in selection
# PT2 weight 0.5831289 1.714887
# Total weight 0.5831289 3.582521
.. >>>>> [ RES MEM : 2.489799 GB ] [ VIRT MEM : 10.963383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.810067 s ] [ CPU TIME: 6535.157307 s ] <<<<< ..
* Number of generators 106949
.. >>>>> [ RES MEM : 2.489799 GB ] [ VIRT MEM : 10.963383 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95.810606 s ] [ CPU TIME: 6535.196700 s ] <<<<< ..
* Number of selectors 106949
* Number of comb teeth 100
* pt2_n_tasks_max 11
Using pt2-matching weight in selection
# PT2 weight 0.7252519 1.378831
# Total weight 0.7252519 2.880477
* Correlation ratio 0.7506046033009633
Summary at N_det = 108827
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.04595916 -153.99231835
# Excit. (au) 0.00000000 0.05364081
# Excit. (eV) 0.00000000 1.45964144
# PT2 -0.13760860 0.00026885 -0.13023762 0.00018618
# rPT2 -0.13281515 0.00025948 -0.12600659 0.00018013
#
# E+PT2 -154.18356776 0.00026885 -154.12255597 0.00018618
# E+rPT2 -154.17877432 0.00025948 -154.11832494 0.00018013
# Excit. (au) 0.00000000 0.00038021 0.06101179 0.00032702
# Excit. (eV) 0.00000000 0.01034596 1.66021606 0.00889869
# ============ ============================= =============================
N_det = 108827
N_states = 2
N_sop = 12194
* State 1
< S^2 > = 2.127550076661067E-012
E = -154.045959163017
Variance = 0.602301000974444
PT norm = 0.189976643600928
PT2 = -0.137608600492649
rPT2 = -0.132815152216969
E+PT2 = -154.183567763509 +/- 2.688468040975552E-004
E+rPT2 = -154.178774315234 +/- 2.594818135016908E-004
* State 2
< S^2 > = 2.00000000170988
E = -153.992318349786
Variance = 0.575173708074922
PT norm = 0.183242719763730
PT2 = -0.130237622047192
rPT2 = -0.126006586208530
E+PT2 = -154.122555971833 +/- 1.861826319918212E-004
E+rPT2 = -154.118324935995 +/- 1.801341079469924E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.364081323051550E-002 1.45964144497788
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 6.101179167597304E-002 1.66021606309176
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 6.044937923897464E-002 1.64491203519259
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.853683513150
Vee = 148.959244163510
Vecp = 0.000000000000000E+000
T = 154.009908406583
State 2
---------
Vnn = 98.8385717800406
Ven = -554.906949437914
Vee = 148.180548005984
Vecp = 0.000000000000000E+000
T = 153.895511302102
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1760 -154.19929082
-0.2367 -154.20018252
-0.3053 -154.19987784
-0.3735 -154.19813687
-0.4699 -154.20401390
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1937 -154.14073650 0.05855432 1.59334483
-0.2663 -154.13881402 0.06136850 1.66992263
-0.3230 -154.13810059 0.06177725 1.68104514
-0.3689 -154.13693127 0.06120559 1.66548968
-0.4374 -154.13736895 0.06664495 1.81350210
=========== =================== =================== ===================
* Number of unique beta determinants 35788
* Number of unique alpha determinants 35788
.. >>>>> [ RES MEM : 2.584274 GB ] [ VIRT MEM : 11.057735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.304480 s ] [ CPU TIME: 6713.861342 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 262732
* Number of threads for diagonalization 72
* Memory(Gb) 0.4542839415371418
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0459591798 0.000000 0.134E-01 -153.9923189020 2.000000 0.148E-01
2 -154.0886533641 0.000001 0.540E-03 -154.0403940264 2.000001 0.150E-02
3 -154.0891022823 0.000000 0.704E-04 -154.0417429929 2.000000 0.156E-03
4 -154.0891638724 0.000000 0.185E-05 -154.0422878589 2.000000 0.767E-04
5 -154.0891671797 0.000000 0.135E-06 -154.0423845977 2.000000 0.295E-05
6 -154.0891674154 0.000000 0.114E-07 -154.0423912395 2.000000 0.234E-06
7 -154.0891674351 0.000000 0.676E-09 -154.0423916676 2.000000 0.152E-07
8 -154.0891674363 0.000000 0.399E-10 -154.0423916955 2.000000 0.122E-08
9 -154.0891674364 0.000000 0.299E-11 -154.0423916977 2.000000 0.923E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 2.984219 GB ] [ VIRT MEM : 11.538376 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.553492 s ] [ CPU TIME: 8148.088564 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.749317 GB ] [ VIRT MEM : 11.225864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 118.581325 s ] [ CPU TIME: 8150.088438 s ] <<<<< ..
* Energy of state 1 -154.0891674363869
* S^2 of state 1 0.2970631970349870E-12
* Energy of state 2 -154.0423916976980
* S^2 of state 2 2.000000030766181
* Saved determinants 262732
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.7252519 1.378831
# Total weight 0.7252519 2.993917
.. >>>>> [ RES MEM : 2.702358 GB ] [ VIRT MEM : 11.175072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.699234 s ] [ CPU TIME: 8227.229253 s ] <<<<< ..
* Number of generators 259487
.. >>>>> [ RES MEM : 2.702358 GB ] [ VIRT MEM : 11.175072 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.700154 s ] [ CPU TIME: 8227.295019 s ] <<<<< ..
* Number of selectors 259487
* Number of comb teeth 100
* pt2_n_tasks_max 26
* PT2 Energy denominator -154.0891674363869
* PT2 Energy denominator -154.0423916976980
.. >>>>> [ RES MEM : 2.798553 GB ] [ VIRT MEM : 11.278095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.915394 s ] [ CPU TIME: 8242.538610 s ] <<<<< ..
* Number of generators 43587
.. >>>>> [ RES MEM : 2.798553 GB ] [ VIRT MEM : 11.278095 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.915788 s ] [ CPU TIME: 8242.567239 s ] <<<<< ..
* Number of selectors 43587
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 52533
* Number of fragmented tasks 7281
* Number of threads for PT2 72
* Memory (Gb) 2.883391370959580
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1892675130 0.429E-03 0.4858591567 0.0233070335 7.5470
9 -154.1881005159 0.614E-03 0.4778682174 0.0231382189 9.0739
10 -154.1875890121 0.759E-03 0.4745510406 0.0230559500 10.9040
14 -154.1876789665 0.577E-03 0.4741671294 0.0230943237 13.2894
20 -154.1874885091 0.506E-03 0.4737589737 0.0230479551 14.4689
23 -154.1877464804 0.463E-03 0.4752710485 0.0230898874 15.5919
27 -154.1878489743 0.380E-03 0.4754578170 0.0231243663 17.3408
29 -154.1878846089 0.354E-03 0.4755699731 0.0231287690 20.0689
32 -154.1881548199 0.335E-03 0.4770938362 0.0231840772 21.6521
35 -154.1881114144 0.309E-03 0.4770859178 0.0231657849 23.2689
43 -154.1879199394 0.281E-03 0.4764644264 0.0231077642 24.5146
47 -154.1879457506 0.253E-03 0.4764872574 0.0231177895 26.0414
52 -154.1881061281 0.210E-03 0.4775082709 0.0231431716 27.3709
55 -154.1880707603 0.197E-03 0.4771773294 0.0231415989 29.2389
63 -154.1881492626 0.155E-03 0.4777261653 0.0231514318 30.5033
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.555897 GB ] [ VIRT MEM : 13.391644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.984982 s ] [ CPU TIME: 10414.872247 s ] <<<<< ..
* Number of generators 216346
.. >>>>> [ RES MEM : 4.555897 GB ] [ VIRT MEM : 13.391644 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.985784 s ] [ CPU TIME: 10414.929563 s ] <<<<< ..
* Number of selectors 216346
* Number of comb teeth 100
* pt2_n_tasks_max 22
* Number of tasks 285667
* Number of fragmented tasks 17293
* Number of threads for PT2 72
* Memory (Gb) 2.892584575042128
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1312317120 0.607E-03 0.4353006201 0.0202700343 14.4804
4 -154.1314588187 0.603E-03 0.4361104817 0.0203218888 15.8437
5 -154.1316104446 0.501E-03 0.4380368793 0.0203197078 23.4234
9 -154.1326648403 0.860E-03 0.4448556671 0.0204630692 24.4964
10 -154.1327446014 0.771E-03 0.4450140357 0.0204821887 26.5051
12 -154.1330435830 0.713E-03 0.4474688419 0.0205105514 28.3564
13 -154.1326562276 0.690E-03 0.4450398252 0.0204489165 29.5576
14 -154.1327583499 0.646E-03 0.4452725722 0.0204809399 32.9994
15 -154.1328239092 0.605E-03 0.4458285503 0.0204871286 34.4881
18 -154.1325967046 0.526E-03 0.4450222347 0.0204331817 35.5254
19 -154.1325742367 0.498E-03 0.4452531743 0.0204168765 38.1593
21 -154.1325145592 0.453E-03 0.4450504503 0.0204102572 39.3614
23 -154.1326138179 0.410E-03 0.4456813576 0.0204249804 43.5374
28 -154.1328798691 0.414E-03 0.4470739155 0.0204812766 48.4274
30 -154.1328681760 0.388E-03 0.4471675780 0.0204750363 51.4154
33 -154.1330931487 0.371E-03 0.4484822898 0.0205193914 55.1950
34 -154.1330547264 0.362E-03 0.4482349351 0.0205106985 57.0625
40 -154.1328660807 0.276E-03 0.4468616814 0.0204830553 58.6574
41 -154.1328844323 0.270E-03 0.4470210132 0.0204851215 61.4491
43 -154.1330156653 0.275E-03 0.4477146824 0.0205088935 64.1490
45 -154.1329823906 0.278E-03 0.4474076070 0.0205096888 65.1654
47 -154.1330057481 0.266E-03 0.4475502804 0.0205110301 72.0624
58 -154.1330981974 0.232E-03 0.4483854096 0.0205213152 75.2754
62 -154.1332287046 0.221E-03 0.4488220723 0.0205579171 76.3734
63 -154.1332603958 0.219E-03 0.4490202381 0.0205623950 77.8081
67 -154.1331914274 0.211E-03 0.4486310546 0.0205478268 79.8850
68 -154.1332692058 0.204E-03 0.4492321413 0.0205551717 82.3564
69 -154.1332718939 0.201E-03 0.4492878399 0.0205542025 83.4064
71 -154.1333454947 0.204E-03 0.4497217477 0.0205679732 84.4374
76 -154.1333988221 0.192E-03 0.4500416467 0.0205780885 85.4969
77 -154.1334146079 0.190E-03 0.4500785834 0.0205827505 86.5476
78 -154.1334129448 0.187E-03 0.4501433581 0.0205804586 87.8855
80 -154.1334205609 0.183E-03 0.4501036434 0.0205842432 88.9054
84 -154.1334189633 0.175E-03 0.4499110838 0.0205906678 90.7132
86 -154.1333918360 0.171E-03 0.4496839483 0.0205875354 95.0574
91 -154.1333280463 0.169E-03 0.4493346138 0.0205756644 101.7440
========== ================= =========== =============== =============== =================
n_d = 371559
Using pt2-matching weight in selection
# PT2 weight 0.7252519 1.378831
# Total weight 0.7252519 2.993917
.. >>>>> [ RES MEM : 3.558697 GB ] [ VIRT MEM : 11.938179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.267497 s ] [ CPU TIME: 17881.308101 s ] <<<<< ..
* Number of generators 259487
.. >>>>> [ RES MEM : 3.558697 GB ] [ VIRT MEM : 11.938179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 259.268403 s ] [ CPU TIME: 17881.373980 s ] <<<<< ..
* Number of selectors 259487
* Number of comb teeth 100
* pt2_n_tasks_max 26
Using pt2-matching weight in selection
# PT2 weight 1.082174 0.9240656
# Total weight 1.082174 2.006464
* Correlation ratio 0.8206956773503615
Summary at N_det = 262732
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.08916744 -154.04239170
# Excit. (au) 0.00000000 0.04677574
# Excit. (eV) 0.00000000 1.27283318
# PT2 -0.09901456 0.00014036 -0.09092308 0.00014917
# rPT2 -0.09677321 0.00013718 -0.08909035 0.00014617
#
# E+PT2 -154.18818199 0.00014036 -154.13331478 0.00014917
# E+rPT2 -154.18594064 0.00013718 -154.13148205 0.00014617
# Excit. (au) 0.00000000 0.00019850 0.05486721 0.00020483
# Excit. (eV) 0.00000000 0.00540152 1.49301355 0.00557364
# ============ ============================= =============================
N_det = 262732
N_states = 2
N_sop = 26662
* State 1
< S^2 > = 2.970631970349870E-013
E = -154.089167436387
Variance = 0.477816134661554
PT norm = 0.152186853276102
PT2 = -9.901455596462136E-002
rPT2 = -9.677320735629423E-002
E+PT2 = -154.188181992352 +/- 1.403621057003385E-004
E+rPT2 = -154.185940643743 +/- 1.371847909388025E-004
* State 2
< S^2 > = 2.00000003076618
E = -154.042391697698
Variance = 0.449314299076008
PT norm = 0.143427926743869
PT2 = -9.092307982651038E-002
rPT2 = -8.909035141098534E-002
E+PT2 = -154.133314777525 +/- 1.491734961978616E-004
E+rPT2 = -154.131482049109 +/- 1.461666193317601E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.677573868889340E-002 1.27283317865365
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.486721482700438E-002 1.49301354526147
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.445859463421243E-002 1.48189441911976
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.862167329908
Vee = 148.897428619136
Vecp = 0.000000000000000E+000
T = 154.036999494345
State 2
---------
Vnn = 98.8385717800406
Ven = -555.170531329080
Vee = 148.323445033519
Vecp = 0.000000000000000E+000
T = 153.966122817822
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1328 -154.20518235
-0.1760 -154.20246475
-0.2367 -154.20171645
-0.3053 -154.20106119
-0.3735 -154.19960853
-0.4699 -154.20353226
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1260 -154.16323425 0.04194810 1.14146635
-0.1937 -154.15046384 0.05200091 1.41501733
-0.2663 -154.14606462 0.05565183 1.51436403
-0.3230 -154.14419221 0.05686899 1.54748454
-0.3689 -154.14261295 0.05699558 1.55092935
-0.4374 -154.14206738 0.06146488 1.67254525
=========== =================== =================== ===================
* Number of unique beta determinants 74138
* Number of unique alpha determinants 74138
.. >>>>> [ RES MEM : 3.365704 GB ] [ VIRT MEM : 11.680035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 267.704775 s ] [ CPU TIME: 18482.714785 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 634329
* Number of threads for diagonalization 72
* Memory(Gb) 1.060388978570700
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0891675058 0.000000 0.665E-02 -154.0423917014 2.000000 0.588E-02
2 -154.1106931583 0.000001 0.213E-03 -154.0623445073 2.000000 0.132E-02
3 -154.1110008298 0.000000 0.128E-04 -154.0633609010 2.000000 0.210E-03
4 -154.1110269965 0.000000 0.325E-05 -154.0640514971 2.000000 0.172E-03
5 -154.1110307427 0.000000 0.656E-06 -154.0642785833 2.000000 0.686E-05
6 -154.1110313294 0.000000 0.824E-07 -154.0642938428 2.000000 0.902E-06
7 -154.1110314290 0.000000 0.738E-08 -154.0642955006 2.000000 0.694E-07
8 -154.1110314419 0.000000 0.107E-08 -154.0642956436 2.000000 0.580E-08
9 -154.1110314438 0.000000 0.115E-09 -154.0642956544 2.000000 0.470E-09
10 -154.1110314441 0.000000 0.125E-10 -154.0642956553 2.000000 0.347E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.971367 GB ] [ VIRT MEM : 12.548344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.762129 s ] [ CPU TIME: 23927.664286 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.375904 GB ] [ VIRT MEM : 11.767082 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 345.855768 s ] [ CPU TIME: 23933.834343 s ] <<<<< ..
* Energy of state 1 -154.1110314440536
* S^2 of state 1 0.1863297412596699E-11
* Energy of state 2 -154.0642956553286
* S^2 of state 2 2.000000030230449
* Saved determinants 634329
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.082174 0.9240656
# Total weight 1.082174 2.116145
.. >>>>> [ RES MEM : 3.259575 GB ] [ VIRT MEM : 11.645962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.619120 s ] [ CPU TIME: 24074.571927 s ] <<<<< ..
* Number of generators 625865
.. >>>>> [ RES MEM : 3.259575 GB ] [ VIRT MEM : 11.645962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355.620817 s ] [ CPU TIME: 24074.692538 s ] <<<<< ..
* Number of selectors 625865
* Number of comb teeth 100
* pt2_n_tasks_max 63
* PT2 Energy denominator -154.1110314440536
* PT2 Energy denominator -154.0642956553286
.. >>>>> [ RES MEM : 3.476837 GB ] [ VIRT MEM : 11.868931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.142341 s ] [ CPU TIME: 24111.433853 s ] <<<<< ..
* Number of generators 96097
.. >>>>> [ RES MEM : 3.476837 GB ] [ VIRT MEM : 11.868931 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.142873 s ] [ CPU TIME: 24111.472445 s ] <<<<< ..
* Number of selectors 96097
* Number of comb teeth 100
* pt2_n_tasks_max 10
* Number of tasks 117796
* Number of fragmented tasks 8760
* Number of threads for PT2 72
* Memory (Gb) 6.951290649138391
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1903771875 0.321E-03 0.4097595121 0.0168925701 10.2361
5 -154.1905722965 0.318E-03 0.4112942455 0.0169169710 12.2057
6 -154.1906627869 0.231E-03 0.4110098657 0.0169644479 15.3016
9 -154.1900618072 0.474E-03 0.4066356667 0.0168826880 16.6171
10 -154.1902407476 0.461E-03 0.4076631014 0.0169238738 17.7401
12 -154.1902216537 0.381E-03 0.4079051960 0.0169074883 18.7446
14 -154.1907256895 0.436E-03 0.4113274429 0.0169790515 22.3024
17 -154.1906689874 0.362E-03 0.4106404275 0.0169831745 23.6713
20 -154.1909103574 0.350E-03 0.4127609729 0.0170038358 25.4091
22 -154.1908496618 0.329E-03 0.4123089487 0.0169922252 27.2301
25 -154.1908304774 0.295E-03 0.4120954148 0.0169920559 28.5521
27 -154.1908741696 0.278E-03 0.4125999690 0.0169904002 33.2363
32 -154.1911665300 0.293E-03 0.4144446149 0.0170424567 35.6241
34 -154.1912667085 0.310E-03 0.4149442308 0.0170670140 36.8981
39 -154.1913112798 0.261E-03 0.4150949857 0.0170834463 37.9881
40 -154.1913121624 0.255E-03 0.4151595662 0.0170818954 39.0811
42 -154.1914350923 0.255E-03 0.4161869417 0.0170951261 40.6571
43 -154.1914493244 0.249E-03 0.4163724073 0.0170947605 42.4161
47 -154.1914602138 0.231E-03 0.4167546966 0.0170821140 44.0214
50 -154.1914408830 0.213E-03 0.4164822769 0.0170833541 46.5861
54 -154.1913991576 0.197E-03 0.4162701697 0.0170717415 47.7262
58 -154.1913160764 0.192E-03 0.4156920165 0.0170597852 48.8488
62 -154.1913502990 0.182E-03 0.4160314499 0.0170618378 50.1673
63 -154.1913776077 0.181E-03 0.4161892947 0.0170666335 54.1774
76 -154.1914865239 0.154E-03 0.4171074940 0.0170765390 55.3031
80 -154.1914565147 0.147E-03 0.4168437521 0.0170753041 56.9991
82 -154.1914792967 0.147E-03 0.4170279105 0.0170774400 58.3121
85 -154.1914250707 0.137E-03 0.4165214094 0.0170734972 59.7945
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.417294 GB ] [ VIRT MEM : 11.847450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 417.169153 s ] [ CPU TIME: 28399.828950 s ] <<<<< ..
* Number of generators 530715
.. >>>>> [ RES MEM : 3.417294 GB ] [ VIRT MEM : 11.847450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 417.170637 s ] [ CPU TIME: 28399.936174 s ] <<<<< ..
* Number of selectors 530715
* Number of comb teeth 100
* pt2_n_tasks_max 54
* Number of tasks 720364
* Number of fragmented tasks 22686
* Number of threads for PT2 72
* Memory (Gb) 6.974465757794678
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1404801813 0.338E-03 0.4040792205 0.0157617251 38.3670
5 -154.1408949918 0.465E-03 0.4102101545 0.0157226763 44.4241
6 -154.1407146741 0.420E-03 0.4083338556 0.0157079488 47.4531
7 -154.1403469956 0.507E-03 0.4057519399 0.0156487865 51.4591
8 -154.1405259788 0.474E-03 0.4072682119 0.0156716909 56.1480
9 -154.1403526941 0.453E-03 0.4060406197 0.0156440757 63.9392
10 -154.1403602283 0.404E-03 0.4058862683 0.0156484753 66.3930
13 -154.1399901341 0.486E-03 0.4041203013 0.0155756296 68.5684
14 -154.1398436529 0.474E-03 0.4031087116 0.0155556569 71.5391
15 -154.1398240577 0.441E-03 0.4028732953 0.0155571568 75.9961
16 -154.1399460908 0.411E-03 0.4034207333 0.0155802100 77.2272
18 -154.1398127284 0.446E-03 0.4024776170 0.0155623829 85.3908
19 -154.1397935128 0.422E-03 0.4021660075 0.0155584780 86.6575
20 -154.1397518586 0.402E-03 0.4020128321 0.0155472790 90.8014
22 -154.1398261002 0.371E-03 0.4022479290 0.0155646463 93.4781
23 -154.1398586082 0.356E-03 0.4023433022 0.0155693087 97.1757
25 -154.1396674621 0.360E-03 0.4009621438 0.0155403261 98.6801
27 -154.1395780765 0.339E-03 0.4002913819 0.0155296869 112.9841
29 -154.1394453953 0.340E-03 0.3996624726 0.0155048723 117.3550
32 -154.1394938880 0.307E-03 0.4002627254 0.0155045404 121.4016
33 -154.1394162967 0.308E-03 0.3998716055 0.0154891915 123.2631
35 -154.1393973253 0.313E-03 0.3996444685 0.0154880867 126.2910
37 -154.1394238348 0.293E-03 0.3996157726 0.0155010322 130.4061
39 -154.1395602609 0.294E-03 0.4004151791 0.0155261865 133.5036
41 -154.1396721136 0.292E-03 0.4014571483 0.0155381275 138.6471
43 -154.1396353537 0.276E-03 0.4012214789 0.0155324804 145.9685
45 -154.1397132581 0.275E-03 0.4017233281 0.0155454406 150.2940
47 -154.1396949766 0.253E-03 0.4017164176 0.0155349371 155.0371
50 -154.1396418824 0.245E-03 0.4018087392 0.0155138489 159.4710
53 -154.1396817863 0.227E-03 0.4019708261 0.0155212533 162.1070
55 -154.1396259466 0.224E-03 0.4017291852 0.0155074225 165.7116
58 -154.1396478475 0.229E-03 0.4017707811 0.0155130904 170.0021
60 -154.1396940773 0.225E-03 0.4021418745 0.0155204824 173.5812
62 -154.1396462637 0.221E-03 0.4018930921 0.0155108767 176.1910
67 -154.1396555872 0.210E-03 0.4019428867 0.0155150708 182.2671
68 -154.1396433590 0.207E-03 0.4019210378 0.0155111943 186.9770
69 -154.1396293997 0.204E-03 0.4018307320 0.0155088690 188.8001
74 -154.1396664402 0.190E-03 0.4019264992 0.0155208782 195.5541
77 -154.1396104014 0.191E-03 0.4016572259 0.0155097610 196.8591
79 -154.1395614817 0.180E-03 0.4013434023 0.0155004616 199.4481
80 -154.1395401525 0.179E-03 0.4012133725 0.0154964199 203.2941
82 -154.1395119061 0.176E-03 0.4010516785 0.0154907403 205.8228
84 -154.1394702223 0.178E-03 0.4007612590 0.0154847836 210.7461
90 -154.1394075083 0.177E-03 0.4004595376 0.0154712119 213.5766
91 -154.1394007107 0.175E-03 0.4004704171 0.0154681927 218.7361
92 -154.1394179408 0.174E-03 0.4004695990 0.0154741742 221.0350
93 -154.1393990621 0.174E-03 0.4003472839 0.0154715913 229.1291
103 -154.1393596144 0.164E-03 0.4000681904 0.0154674666 230.3470
104 -154.1393546127 0.162E-03 0.3999894807 0.0154679863 235.2756
105 -154.1393593618 0.161E-03 0.4000131673 0.0154690573 239.8311
110 -154.1393356167 0.150E-03 0.3998288298 0.0154660749 241.8500
114 -154.1393606897 0.147E-03 0.3998738764 0.0154724806 249.8520
115 -154.1393575964 0.145E-03 0.3997925823 0.0154735284 251.9908
125 -154.1394084080 0.136E-03 0.4000970756 0.0154811890 258.8042
126 -154.1394121666 0.135E-03 0.4001059642 0.0154822864 260.1960
128 -154.1394129684 0.133E-03 0.4001528274 0.0154818019 261.9465
131 -154.1393844037 0.134E-03 0.4000033772 0.0154752047 263.8181
135 -154.1393647408 0.131E-03 0.3999106250 0.0154712470 266.8378
========== ================= =========== =============== =============== =================
n_d = 897076
Using pt2-matching weight in selection
# PT2 weight 1.082174 0.9240656
# Total weight 1.082174 2.116145
.. >>>>> [ RES MEM : 3.347408 GB ] [ VIRT MEM : 11.828690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 686.976751 s ] [ CPU TIME: 47456.419922 s ] <<<<< ..
* Number of generators 625865
.. >>>>> [ RES MEM : 3.347408 GB ] [ VIRT MEM : 11.828690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 686.978426 s ] [ CPU TIME: 47456.541725 s ] <<<<< ..
* Number of selectors 625865
* Number of comb teeth 100
* pt2_n_tasks_max 63
Using pt2-matching weight in selection
# PT2 weight 1.498429 0.6673658
# Total weight 1.498429 1.528293
* Correlation ratio 0.8546582558784668
Summary at N_det = 634329
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.11103144 -154.06429566
# Excit. (au) 0.00000000 0.04673579
# Excit. (eV) 0.00000000 1.27174608
# PT2 -0.08039363 0.00013734 -0.07506909 0.00013098
# rPT2 -0.07904407 0.00013503 -0.07392537 0.00012899
#
# E+PT2 -154.19142507 0.00013734 -154.13936474 0.00013098
# E+rPT2 -154.19007551 0.00013503 -154.13822102 0.00012899
# Excit. (au) 0.00000000 0.00019423 0.05206033 0.00018979
# Excit. (eV) 0.00000000 0.00528519 1.41663429 0.00516437
# ============ ============================= =============================
N_det = 634329
N_states = 2
N_sop = 55606
* State 1
< S^2 > = 1.863297412596699E-012
E = -154.111031444054
Variance = 0.416521409361771
PT norm = 0.130665592953344
PT2 = -8.039362669636457E-002
rPT2 = -7.904406802371972E-002
E+PT2 = -154.191425070750 +/- 1.373393054555781E-004
E+rPT2 = -154.190075512077 +/- 1.350338061468751E-004
* State 2
< S^2 > = 2.00000003023045
E = -154.064295655329
Variance = 0.399910625019107
PT norm = 0.124383467554834
PT2 = -7.506908544346828E-002
rPT2 = -7.392536781831401E-002
E+PT2 = -154.139364740772 +/- 1.309848251539423E-004
E+rPT2 = -154.138221023147 +/- 1.289892013592561E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.673578872495909E-002 1.27174608433923
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.206032997785538E-002 1.41663428830480
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.185448893038824E-002 1.41103306591711
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.861289361332
Vee = 148.860190553962
Vecp = 0.000000000000000E+000
T = 154.051495583276
State 2
---------
Vnn = 98.8385717800406
Ven = -555.477042585500
Vee = 148.530491884767
Vecp = 0.000000000000000E+000
T = 154.043683265364
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0968 -154.20851052
-0.1328 -154.20638123
-0.1760 -154.20407073
-0.2367 -154.20299713
-0.3053 -154.20218690
-0.3735 -154.20087242
-0.4699 -154.20370150
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0891 -154.17107178 0.03743874 1.01876049
-0.1260 -154.16568653 0.04069471 1.10735988
-0.1937 -154.15500924 0.04906149 1.33503169
-0.2663 -154.15040424 0.05259289 1.43112607
-0.3230 -154.14827376 0.05391315 1.46705198
-0.3689 -154.14662348 0.05424894 1.47618942
-0.4374 -154.14573286 0.05796863 1.57740750
=========== =================== =================== ===================
* Number of unique beta determinants 149817
* Number of unique alpha determinants 149817
.. >>>>> [ RES MEM : 2.975620 GB ] [ VIRT MEM : 11.380848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 712.842378 s ] [ CPU TIME: 49278.039283 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1453936
* Number of threads for diagonalization 72
* Memory(Gb) 2.370922036468983
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1094518726 0.000890 0.359E-02 -153.9589381766 1.992701 0.734E-01
2 -154.1197801215 0.000056 0.494E-03 -154.0590321143 1.999397 0.141E-01
3 -154.1203029732 0.000009 0.987E-04 -154.0697458979 1.999603 0.660E-03
4 -154.1204570040 0.000001 0.273E-04 -154.0712846470 1.999855 0.452E-03
5 -154.1204939658 0.000001 0.485E-05 -154.0720110766 1.999987 0.844E-04
6 -154.1205003379 0.000000 0.896E-06 -154.0722011272 1.999985 0.217E-04
7 -154.1205022915 0.000000 0.140E-06 -154.0722432774 1.999985 0.450E-05
8 -154.1205026302 0.000000 0.201E-07 -154.0722516517 1.999985 0.799E-06
9 -154.1205026754 0.000000 0.253E-08 -154.0722530956 1.999996 0.161E-06
10 -154.1205026804 0.000000 0.202E-09 -154.0722534948 2.000000 0.333E-07
11 -154.1205026808 0.000000 0.157E-10 -154.0722535775 2.000000 0.594E-08
12 -154.1205026808 0.000000 0.200E-11 -154.0722535881 2.000000 0.669E-09
13 -154.1205026808 -0.000000 0.191E-12 -154.0722535897 2.000000 0.191E-09
14 -154.1205026808 -0.000000 0.244E-13 -154.0722535900 2.000000 0.237E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.935333 GB ] [ VIRT MEM : 13.455181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1069.217867 s ] [ CPU TIME: 73346.490366 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.310551 GB ] [ VIRT MEM : 11.736420 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1069.414896 s ] [ CPU TIME: 73353.448951 s ] <<<<< ..
* Energy of state 1 -154.1205026808144
* S^2 of state 1 -0.1217671798125799E-11
* Energy of state 2 -154.0722535900335
* S^2 of state 2 2.000000045728378
* Saved determinants 1453936
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.498429 0.6673658
# Total weight 1.498429 1.556235
.. >>>>> [ RES MEM : 2.960026 GB ] [ VIRT MEM : 11.364487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1092.147719 s ] [ CPU TIME: 73644.464738 s ] <<<<< ..
* Number of generators 1427054
.. >>>>> [ RES MEM : 2.960026 GB ] [ VIRT MEM : 11.364487 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1092.151261 s ] [ CPU TIME: 73644.714067 s ] <<<<< ..
* Number of selectors 1427054
* Number of comb teeth 100
* pt2_n_tasks_max 143
* PT2 Energy denominator -154.1205026808144
* PT2 Energy denominator -154.0722535900335
.. >>>>> [ RES MEM : 3.449486 GB ] [ VIRT MEM : 11.867275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1093.378842 s ] [ CPU TIME: 73711.362884 s ] <<<<< ..
* Number of generators 411209
.. >>>>> [ RES MEM : 3.449486 GB ] [ VIRT MEM : 11.867275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1093.380098 s ] [ CPU TIME: 73711.453916 s ] <<<<< ..
* Number of selectors 411209
* Number of comb teeth 100
* pt2_n_tasks_max 42
* Number of tasks 479705
* Number of fragmented tasks 9408
* Number of threads for PT2 72
* Memory (Gb) 9.495227379463612
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1928084609 0.921E-03 0.3847624232 0.0148511927 28.5071
4 -154.1923669956 0.943E-03 0.3816489799 0.0147839202 32.8262
5 -154.1926927688 0.794E-03 0.3833437568 0.0148347408 38.4233
6 -154.1925042611 0.671E-03 0.3829118529 0.0147647666 43.6261
7 -154.1929064835 0.702E-03 0.3843378332 0.0148662789 44.6331
8 -154.1932298513 0.691E-03 0.3863598153 0.0149114207 51.1841
9 -154.1935100257 0.658E-03 0.3877449832 0.0149659065 56.3791
12 -154.1935789797 0.518E-03 0.3881235773 0.0149878246 59.3711
14 -154.1938797959 0.519E-03 0.3910600198 0.0150092605 63.4141
15 -154.1939663335 0.491E-03 0.3923229242 0.0150001905 66.1521
18 -154.1938875564 0.406E-03 0.3913832896 0.0149956834 69.5321
20 -154.1939047924 0.378E-03 0.3914111267 0.0149986109 76.4131
24 -154.1939190013 0.341E-03 0.3915879638 0.0149994924 80.1904
26 -154.1939028218 0.322E-03 0.3915216944 0.0149985676 84.1131
28 -154.1939916646 0.311E-03 0.3924015487 0.0150031417 90.1812
29 -154.1940712451 0.283E-03 0.3926264527 0.0150238926 92.0931
31 -154.1940620665 0.283E-03 0.3927516896 0.0150200581 94.7371
32 -154.1940402232 0.275E-03 0.3927211134 0.0150121221 97.8391
33 -154.1940402519 0.278E-03 0.3929168703 0.0150047128 99.3291
35 -154.1940328861 0.276E-03 0.3928745611 0.0150019716 104.0751
38 -154.1940041361 0.252E-03 0.3924594253 0.0150030307 106.2381
39 -154.1939895951 0.246E-03 0.3922167141 0.0150051293 107.8591
40 -154.1939905013 0.240E-03 0.3921567518 0.0150084578 110.0391
41 -154.1938790596 0.238E-03 0.3916438946 0.0149820977 113.9171
43 -154.1939909648 0.243E-03 0.3926900383 0.0149912018 115.3611
45 -154.1938768557 0.251E-03 0.3920189960 0.0149716505 118.7008
49 -154.1938112488 0.239E-03 0.3918609649 0.0149548252 122.1487
52 -154.1939109867 0.234E-03 0.3925285842 0.0149684900 123.3031
53 -154.1939163261 0.232E-03 0.3925910567 0.0149682165 126.8441
56 -154.1939104651 0.210E-03 0.3924739989 0.0149683077 129.9823
62 -154.1938648356 0.197E-03 0.3921887643 0.0149604060 133.4022
63 -154.1939306338 0.205E-03 0.3925508766 0.0149726064 137.8361
69 -154.1939888082 0.189E-03 0.3931063348 0.0149774675 139.6601
71 -154.1939746874 0.188E-03 0.3929744630 0.0149758301 141.9741
74 -154.1939993480 0.176E-03 0.3929692209 0.0149840928 144.5561
77 -154.1940045123 0.172E-03 0.3930930714 0.0149820469 146.7301
81 -154.1940037907 0.169E-03 0.3932273838 0.0149770785 150.3411
84 -154.1939592154 0.166E-03 0.3928205738 0.0149725807 154.8177
87 -154.1939467578 0.155E-03 0.3926407463 0.0149722750 157.3342
91 -154.1939595218 0.153E-03 0.3926720518 0.0149760409 160.6071
95 -154.1940432416 0.143E-03 0.3932796949 0.0149869491 163.4931
96 -154.1940544749 0.142E-03 0.3933797981 0.0149884658 167.3081
103 -154.1940380258 0.133E-03 0.3932657098 0.0149848293 169.6901
105 -154.1940303431 0.130E-03 0.3931840106 0.0149839334 171.0177
111 -154.1940517852 0.128E-03 0.3934408396 0.0149848879 173.6721
115 -154.1940534376 0.126E-03 0.3933343345 0.0149888252 177.0673
123 -154.1940902637 0.120E-03 0.3936911698 0.0149905935 178.7270
124 -154.1940882197 0.119E-03 0.3936846968 0.0149898949 183.7489
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.014606 GB ] [ VIRT MEM : 12.883083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1280.088961 s ] [ CPU TIME: 86910.041573 s ] <<<<< ..
* Number of generators 1016669
.. >>>>> [ RES MEM : 4.014606 GB ] [ VIRT MEM : 12.883083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1280.091561 s ] [ CPU TIME: 86910.226141 s ] <<<<< ..
* Number of selectors 1016669
* Number of comb teeth 100
* pt2_n_tasks_max 102
* Number of tasks 1357435
* Number of fragmented tasks 25402
* Number of threads for PT2 72
* Memory (Gb) 9.527462518326939
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1406749561 0.123E-02 0.3759006851 0.0135385617 76.5292
4 -154.1401798862 0.966E-03 0.3722478092 0.0134751776 84.7120
5 -154.1400982981 0.735E-03 0.3712285037 0.0134870061 91.8972
6 -154.1407481337 0.905E-03 0.3751234452 0.0135972522 113.3792
8 -154.1407608905 0.655E-03 0.3752695612 0.0135865775 116.4616
9 -154.1408443783 0.581E-03 0.3754628135 0.0136124868 129.0362
11 -154.1410479365 0.494E-03 0.3766987768 0.0136503447 132.4352
12 -154.1411586347 0.464E-03 0.3774543954 0.0136629087 153.3822
14 -154.1409950262 0.446E-03 0.3764445648 0.0136385372 157.3493
15 -154.1411033935 0.429E-03 0.3771981788 0.0136575042 164.5512
17 -154.1410791843 0.376E-03 0.3770285530 0.0136562375 176.5580
18 -154.1411374568 0.341E-03 0.3770162330 0.0136787513 184.1059
20 -154.1410867200 0.312E-03 0.3768212270 0.0136654191 192.4112
21 -154.1410645276 0.297E-03 0.3761934064 0.0136792048 194.6112
22 -154.1411965038 0.297E-03 0.3770633416 0.0137000294 210.3662
23 -154.1412734517 0.294E-03 0.3774681393 0.0137136897 215.0232
25 -154.1414022368 0.285E-03 0.3788009964 0.0137204355 228.3312
28 -154.1415093327 0.317E-03 0.3797274155 0.0137278339 237.1227
29 -154.1414239040 0.318E-03 0.3791851376 0.0137158649 255.1126
32 -154.1413189293 0.295E-03 0.3785577742 0.0136960700 272.4572
35 -154.1414905280 0.284E-03 0.3795661729 0.0137272799 275.1491
36 -154.1415650070 0.286E-03 0.3798873205 0.0137441603 284.1512
37 -154.1414959454 0.287E-03 0.3794599588 0.0137317070 295.4272
40 -154.1415631309 0.272E-03 0.3797934482 0.0137439630 302.0194
41 -154.1415455808 0.266E-03 0.3797686834 0.0137399332 308.4352
43 -154.1414756356 0.251E-03 0.3793977180 0.0137281837 318.2172
45 -154.1415386373 0.261E-03 0.3795449485 0.0137446026 320.0509
47 -154.1413516010 0.258E-03 0.3783908586 0.0137157362 334.9582
49 -154.1412485313 0.266E-03 0.3775217781 0.0137057724 337.5565
50 -154.1413177520 0.270E-03 0.3779904570 0.0137162371 353.3773
54 -154.1413813683 0.258E-03 0.3784276870 0.0137273615 368.1852
55 -154.1413562343 0.257E-03 0.3783272064 0.0137225193 384.6012
63 -154.1413374426 0.248E-03 0.3784636016 0.0137110319 388.1982
69 -154.1413088111 0.225E-03 0.3785781092 0.0136970071 398.5892
71 -154.1413158207 0.230E-03 0.3785110130 0.0137016132 400.4282
72 -154.1413281609 0.228E-03 0.3785132144 0.0137087312 402.9341
73 -154.1413057298 0.226E-03 0.3783330476 0.0137058015 406.0352
74 -154.1412998914 0.223E-03 0.3783499250 0.0137035059 408.7012
75 -154.1413786417 0.234E-03 0.3789105213 0.0137150190 415.2719
77 -154.1413690137 0.228E-03 0.3789694263 0.0137109420 417.0073
78 -154.1413744019 0.225E-03 0.3789184299 0.0137144860 436.5542
84 -154.1414930437 0.228E-03 0.3796918760 0.0137347009 449.4212
86 -154.1415307932 0.224E-03 0.3797818905 0.0137455400 457.7123
87 -154.1415197106 0.222E-03 0.3797526774 0.0137422169 460.5772
92 -154.1414415967 0.213E-03 0.3790985633 0.0137337897 462.9271
93 -154.1414571723 0.214E-03 0.3792339798 0.0137359434 467.3482
96 -154.1414956688 0.211E-03 0.3796438967 0.0137378115 476.3284
97 -154.1414753371 0.209E-03 0.3795338415 0.0137344002 484.5717
101 -154.1415203536 0.209E-03 0.3798234176 0.0137417486 485.7358
104 -154.1414714788 0.205E-03 0.3796660406 0.0137299734 498.9822
105 -154.1415025143 0.205E-03 0.3798206321 0.0137358918 500.8912
110 -154.1415259660 0.199E-03 0.3799347613 0.0137402639 505.5472
111 -154.1415294539 0.197E-03 0.3799891978 0.0137399753 514.7002
114 -154.1415239172 0.192E-03 0.3798865221 0.0137409956 522.8369
120 -154.1415312519 0.183E-03 0.3801748056 0.0137333325 532.7422
123 -154.1415442697 0.180E-03 0.3802266337 0.0137362612 546.9573
125 -154.1415364800 0.178E-03 0.3801044210 0.0137364797 554.2219
126 -154.1415412822 0.177E-03 0.3801192353 0.0137378891 556.1812
127 -154.1415609751 0.176E-03 0.3802358893 0.0137415503 558.6992
131 -154.1415629374 0.174E-03 0.3801681230 0.0137438231 560.7279
133 -154.1415765977 0.172E-03 0.3802140145 0.0137472007 562.5065
135 -154.1415693696 0.172E-03 0.3802182538 0.0137447647 564.6432
136 -154.1415676529 0.171E-03 0.3801846972 0.0137450104 572.9704
137 -154.1415659289 0.168E-03 0.3801366004 0.0137464060 581.0415
142 -154.1416054848 0.165E-03 0.3803097620 0.0137553894 586.4363
143 -154.1416006201 0.164E-03 0.3802389088 0.0137559454 596.3992
147 -154.1415936016 0.161E-03 0.3803006867 0.0137514894 600.1295
149 -154.1415785652 0.157E-03 0.3803807187 0.0137429189 604.2622
150 -154.1415667606 0.156E-03 0.3803363026 0.0137399995 607.7084
152 -154.1415570678 0.154E-03 0.3802744105 0.0137382765 628.1912
159 -154.1415489805 0.152E-03 0.3801752049 0.0137378786 632.5472
160 -154.1415323884 0.152E-03 0.3800600407 0.0137357315 635.0493
165 -154.1415420020 0.150E-03 0.3801011572 0.0137375008 653.2622
172 -154.1415436696 0.141E-03 0.3800110961 0.0137410486 664.1606
174 -154.1415106712 0.141E-03 0.3797919885 0.0137357317 668.0102
177 -154.1415167088 0.139E-03 0.3798206974 0.0137370905 669.9662
180 -154.1414979791 0.137E-03 0.3796402345 0.0137355308 673.8093
181 -154.1415142842 0.135E-03 0.3797614360 0.0137373662 678.1770
182 -154.1415074228 0.135E-03 0.3797068301 0.0137365103 688.2802
190 -154.1414836438 0.130E-03 0.3796721121 0.0137294665 689.8452
192 -154.1415084097 0.127E-03 0.3798334082 0.0137334968 699.3853
197 -154.1414939582 0.125E-03 0.3797135736 0.0137317147 700.9474
198 -154.1414987616 0.125E-03 0.3797145285 0.0137334021 708.0399
========== ================= =========== =============== =============== =================
n_d = 2056176
Using pt2-matching weight in selection
# PT2 weight 1.498429 0.6673658
# Total weight 1.498429 1.556235
.. >>>>> [ RES MEM : 4.438572 GB ] [ VIRT MEM : 12.845848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1994.451039 s ] [ CPU TIME: 137434.749378 s ] <<<<< ..
* Number of generators 1427054
.. >>>>> [ RES MEM : 4.438572 GB ] [ VIRT MEM : 12.845848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1994.454996 s ] [ CPU TIME: 137435.029735 s ] <<<<< ..
* Number of selectors 1427054
* Number of comb teeth 100
* pt2_n_tasks_max 143
Using pt2-matching weight in selection
# PT2 weight 1.520598 0.6576359
# Total weight 1.520598 1.533546
* Correlation ratio 0.8674067054722348
Summary at N_det = 1453936
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12050268 -154.07225359
# Excit. (au) 0.00000000 0.04824909
# Excit. (eV) 0.00000000 1.31292515
# PT2 -0.07358554 0.00011933 -0.06921608 0.00012425
# rPT2 -0.07249879 0.00011757 -0.06827861 0.00012257
#
# E+PT2 -154.19408822 0.00011933 -154.14146967 0.00012425
# E+rPT2 -154.19300147 0.00011757 -154.14053220 0.00012257
# Excit. (au) 0.00000000 0.00016876 0.05261855 0.00017228
# Excit. (eV) 0.00000000 0.00459227 1.43182422 0.00468790
# ============ ============================= =============================
N_det = 1453936
N_states = 2
N_sop = 105562
* State 1
< S^2 > = -1.217671798125799E-012
E = -154.120502680814
Variance = 0.393684696836298
PT norm = 0.122433226475433
PT2 = -7.358553887938660E-002
rPT2 = -7.249878963904427E-002
E+PT2 = -154.194088219694 +/- 1.193331650785544E-004
E+rPT2 = -154.193001470453 +/- 1.175707912688127E-004
* State 2
< S^2 > = 2.00000004572838
E = -154.072253590033
Variance = 0.379463809580347
PT norm = 0.117175594414657
PT2 = -6.921608025771445E-002
rPT2 = -6.827860679796889E-002
E+PT2 = -154.141469670291 +/- 1.242537772272133E-004
E+rPT2 = -154.140532196831 +/- 1.225708645573548E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.824909078087103E-002 1.31292514682076
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.261854940254318E-002 1.43182421848286
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.246927362193787E-002 1.42776221600787
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.869644868666
Vee = 148.843923661083
Vecp = 0.000000000000000E+000
T = 154.066646746728
State 2
---------
Vnn = 98.8385717800406
Ven = -555.599908201509
Vee = 148.605552856871
Vecp = 0.000000000000000E+000
T = 154.083529974565
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0790 -154.22541085
-0.0968 -154.21274913
-0.1328 -154.20853448
-0.1760 -154.20588098
-0.2367 -154.20447009
-0.3053 -154.20347891
-0.3735 -154.20218351
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0739 -154.16847808 0.05693278 1.54922033
-0.0891 -154.17042423 0.04232490 1.15171960
-0.1260 -154.16639723 0.04213724 1.14661323
-0.1937 -154.15709327 0.04878772 1.32758187
-0.2663 -154.15270281 0.05176728 1.40865987
-0.3230 -154.15059557 0.05288334 1.43902964
-0.3689 -154.14900468 0.05317884 1.44707043
=========== =================== =================== ===================
* Number of unique beta determinants 323958
* Number of unique alpha determinants 323958
.. >>>>> [ RES MEM : 3.797493 GB ] [ VIRT MEM : 12.656208 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2090.713576 s ] [ CPU TIME: 144132.279484 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 3510286
* Number of threads for diagonalization 72
* Memory(Gb) 5.612499829381704
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1205026891 0.000000 0.190E-02 -154.0722535921 2.000000 0.102E-02
2 -154.1276207217 0.000000 0.537E-03 -154.0760781253 2.000000 0.800E-04
3 -154.1280367680 0.000000 0.119E-03 -154.0761560758 2.000000 0.134E-04
4 -154.1282635201 0.000000 0.455E-04 -154.0761845288 2.000000 0.525E-05
5 -154.1283643800 0.000000 0.761E-05 -154.0761948880 2.000000 0.457E-06
6 -154.1283869671 0.000000 0.321E-05 -154.0761962505 2.000000 0.113E-06
7 -154.1283946342 0.000000 0.616E-06 -154.0761965039 2.000000 0.126E-07
8 -154.1283959810 0.000000 0.131E-06 -154.0761965335 2.000000 0.252E-08
9 -154.1283962495 0.000000 0.163E-07 -154.0761965379 2.000000 0.205E-09
10 -154.1283962877 0.000000 0.161E-08 -154.0761965384 2.000000 0.205E-10
11 -154.1283962912 0.000000 0.136E-09 -154.0761965384 2.000000 0.191E-11
12 -154.1283962915 0.000000 0.122E-10 -154.0761965384 2.000000 0.253E-12
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 7.786671 GB ] [ VIRT MEM : 17.115246 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3229.126800 s ] [ CPU TIME: 222318.753655 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.072903 GB ] [ VIRT MEM : 12.943356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3229.516090 s ] [ CPU TIME: 222325.308241 s ] <<<<< ..
* Energy of state 1 -154.1283962915144
* S^2 of state 1 0.4997917638254423E-11
* Energy of state 2 -154.0761965384063
* S^2 of state 2 1.999999935953121
* Saved determinants 3510286
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.520598 0.6576359
# Total weight 1.520598 1.521690
.. >>>>> [ RES MEM : 3.807590 GB ] [ VIRT MEM : 12.667892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3284.181983 s ] [ CPU TIME: 222934.603480 s ] <<<<< ..
* Number of generators 3428516
.. >>>>> [ RES MEM : 3.807590 GB ] [ VIRT MEM : 12.667892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3284.189747 s ] [ CPU TIME: 222935.160902 s ] <<<<< ..
* Number of selectors 3428516
* Number of comb teeth 100
* pt2_n_tasks_max 343
* PT2 Energy denominator -154.1283962915144
* PT2 Energy denominator -154.0761965384063
.. >>>>> [ RES MEM : 4.977432 GB ] [ VIRT MEM : 13.914810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3287.048361 s ] [ CPU TIME: 223066.091088 s ] <<<<< ..
* Number of generators 1632699
.. >>>>> [ RES MEM : 4.977432 GB ] [ VIRT MEM : 13.914810 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3287.052151 s ] [ CPU TIME: 223066.094809 s ] <<<<< ..
* Number of selectors 1632699
* Number of comb teeth 100
* pt2_n_tasks_max 164
* Number of tasks 1837806
* Number of fragmented tasks 10217
* Number of threads for PT2 72
* Memory (Gb) 9.993640347309411
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1960986230 0.105E-02 0.3689688027 0.0134736176 174.0084
5 -154.1959743060 0.391E-03 0.3674770150 0.0134686755 200.4264
6 -154.1958294156 0.350E-03 0.3662042449 0.0134562767 202.2334
7 -154.1960871078 0.398E-03 0.3678779855 0.0134877850 233.0614
8 -154.1957446532 0.493E-03 0.3660215972 0.0134275995 245.1624
9 -154.1956408569 0.442E-03 0.3659798240 0.0133918936 273.3479
12 -154.1961220091 0.468E-03 0.3696351830 0.0134513931 287.0604
13 -154.1959336732 0.471E-03 0.3683118074 0.0134221456 288.2763
14 -154.1959732833 0.445E-03 0.3684111594 0.0134341977 306.6814
15 -154.1961760432 0.462E-03 0.3694992985 0.0134707026 326.7014
18 -154.1961017017 0.391E-03 0.3693681192 0.0134477056 347.0829
20 -154.1959960478 0.372E-03 0.3688528032 0.0134256953 376.5374
24 -154.1957753520 0.368E-03 0.3670577058 0.0134027189 399.1305
27 -154.1958911313 0.339E-03 0.3679677864 0.0134206629 401.8624
28 -154.1958623785 0.328E-03 0.3678267473 0.0134139000 427.0437
29 -154.1959176897 0.322E-03 0.3681168835 0.0134236864 438.7984
30 -154.1957748267 0.302E-03 0.3673426071 0.0133940534 457.6244
32 -154.1958508884 0.288E-03 0.3679285692 0.0134029289 463.4134
33 -154.1958709966 0.261E-03 0.3680382946 0.0134048870 489.8092
38 -154.1959784718 0.236E-03 0.3690924141 0.0134115022 493.5204
39 -154.1960004127 0.231E-03 0.3692279748 0.0134140686 501.9954
41 -154.1961398524 0.238E-03 0.3698871412 0.0134451784 520.9124
42 -154.1961130533 0.234E-03 0.3699442506 0.0134344693 527.4956
43 -154.1961315663 0.231E-03 0.3700242264 0.0134380953 542.2894
46 -154.1961914914 0.219E-03 0.3705123958 0.0134447576 545.2296
47 -154.1962254751 0.219E-03 0.3706657179 0.0134508616 555.3334
49 -154.1961957945 0.212E-03 0.3704923919 0.0134472772 564.9604
50 -154.1961782345 0.199E-03 0.3703209456 0.0134476310 572.3884
51 -154.1961504921 0.197E-03 0.3700989908 0.0134448783 592.0896
60 -154.1961446614 0.170E-03 0.3699630588 0.0134466604 593.4426
62 -154.1961450115 0.166E-03 0.3700298182 0.0134457984 603.5084
63 -154.1961703988 0.166E-03 0.3702495852 0.0134480807 612.0144
68 -154.1961937031 0.164E-03 0.3704306412 0.0134509156 617.8796
69 -154.1962049273 0.162E-03 0.3706023233 0.0134499222 627.9782
74 -154.1962737656 0.168E-03 0.3708624606 0.0134657037 648.4532
77 -154.1962988843 0.170E-03 0.3708929465 0.0134733096 650.3665
80 -154.1963044216 0.167E-03 0.3708853135 0.0134744421 665.0092
84 -154.1963403528 0.160E-03 0.3711800153 0.0134786050 668.0421
85 -154.1963504234 0.158E-03 0.3712690516 0.0134791117 682.3156
91 -154.1964111561 0.152E-03 0.3717830192 0.0134855931 692.5754
96 -154.1964113415 0.148E-03 0.3721134837 0.0134758040 714.7520
97 -154.1964113834 0.147E-03 0.3720592754 0.0134773493 725.6443
103 -154.1964247997 0.140E-03 0.3720096534 0.0134840712 736.5546
105 -154.1964079307 0.140E-03 0.3717275073 0.0134877109 764.7013
123 -154.1963772076 0.132E-03 0.3716076664 0.0134805892 771.2225
124 -154.1963884825 0.132E-03 0.3717040198 0.0134816840 777.6067
134 -154.1964110180 0.123E-03 0.3719174295 0.0134835207 792.3819
137 -154.1964072881 0.121E-03 0.3718845376 0.0134835762 797.6874
138 -154.1964106108 0.121E-03 0.3719288052 0.0134836662 805.3107
147 -154.1964536703 0.116E-03 0.3721160586 0.0134936787 812.4094
149 -154.1964749918 0.112E-03 0.3723792633 0.0134937525 825.5964
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 5.562180 GB ] [ VIRT MEM : 15.005829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4120.769618 s ] [ CPU TIME: 281780.766975 s ] <<<<< ..
* Number of generators 1795836
.. >>>>> [ RES MEM : 5.562180 GB ] [ VIRT MEM : 15.005829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4120.773863 s ] [ CPU TIME: 281780.771141 s ] <<<<< ..
* Number of selectors 1795836
* Number of comb teeth 100
* pt2_n_tasks_max 180
* Number of tasks 2320100
* Number of fragmented tasks 26599
* Number of threads for PT2 72
* Memory (Gb) 10.00231948390603
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1427387387 0.185E-02 0.3704685674 0.0129340364 176.2800
4 -154.1418641115 0.154E-02 0.3639870208 0.0128140094 201.0217
6 -154.1425724175 0.116E-02 0.3687393982 0.0129200153 233.6416
7 -154.1424904372 0.974E-03 0.3686539582 0.0128858929 259.3933
8 -154.1425513398 0.840E-03 0.3691235619 0.0128996730 288.5283
9 -154.1425583384 0.738E-03 0.3697142626 0.0128917404 330.6727
12 -154.1428786484 0.601E-03 0.3723156100 0.0129301287 338.1717
13 -154.1429075977 0.553E-03 0.3727193202 0.0129317274 353.1409
15 -154.1428706250 0.495E-03 0.3727857774 0.0129112929 377.4149
16 -154.1427477606 0.477E-03 0.3721640113 0.0128920995 390.1583
18 -154.1424520448 0.487E-03 0.3704314956 0.0128356298 405.5386
19 -154.1427226744 0.536E-03 0.3719425714 0.0128889594 438.9497
20 -154.1427435232 0.492E-03 0.3717749061 0.0128987800 452.0748
22 -154.1425367185 0.470E-03 0.3705750804 0.0128604675 474.4851
24 -154.1424190290 0.442E-03 0.3698825497 0.0128392370 487.6905
25 -154.1422308323 0.464E-03 0.3684410605 0.0128144914 490.4762
26 -154.1422093223 0.446E-03 0.3685613028 0.0128016394 498.9207
27 -154.1422679947 0.406E-03 0.3686469865 0.0128196470 516.3470
28 -154.1422259523 0.393E-03 0.3685426177 0.0128074300 540.7599
29 -154.1423234892 0.392E-03 0.3692072385 0.0128188377 554.9871
30 -154.1421960614 0.400E-03 0.3682941397 0.0128020080 566.2354
31 -154.1422364453 0.389E-03 0.3686084872 0.0128049154 586.6833
32 -154.1424403413 0.399E-03 0.3696819990 0.0128427624 601.9428
34 -154.1423281125 0.385E-03 0.3688092989 0.0128296510 603.8787
35 -154.1422576880 0.380E-03 0.3683253238 0.0128193281 640.5117
39 -154.1422152041 0.353E-03 0.3682017303 0.0128088049 654.0218
41 -154.1422552246 0.341E-03 0.3685506351 0.0128137716 675.6067
42 -154.1421910466 0.339E-03 0.3679002847 0.0128098844 694.1837
43 -154.1421553943 0.333E-03 0.3674768726 0.0128098711 699.0831
45 -154.1421314077 0.331E-03 0.3674232479 0.0128042409 730.2040
47 -154.1422093475 0.315E-03 0.3680459690 0.0128112484 737.9627
48 -154.1421618940 0.312E-03 0.3676735516 0.0128060995 742.2157
50 -154.1422077504 0.311E-03 0.3679244115 0.0128136398 772.8038
51 -154.1422755241 0.313E-03 0.3683617796 0.0128257162 788.2273
54 -154.1422895490 0.299E-03 0.3684037096 0.0128298689 791.4942
55 -154.1423055504 0.304E-03 0.3682944009 0.0128413526 800.5692
59 -154.1422627256 0.287E-03 0.3681496250 0.0128316583 812.6630
62 -154.1422516974 0.274E-03 0.3680812663 0.0128295067 823.3759
63 -154.1422741096 0.271E-03 0.3681348449 0.0128354107 870.3942
69 -154.1422243477 0.262E-03 0.3678991276 0.0128244091 879.1758
73 -154.1421283643 0.246E-03 0.3673168607 0.0128106398 882.1745
74 -154.1421316919 0.242E-03 0.3672653899 0.0128135875 925.7489
77 -154.1421663887 0.238E-03 0.3675850606 0.0128155052 936.3175
78 -154.1422450737 0.247E-03 0.3680211660 0.0128302397 954.6105
80 -154.1422059830 0.243E-03 0.3678366331 0.0128218473 968.0708
86 -154.1421901293 0.226E-03 0.3676351927 0.0128233327 975.4437
87 -154.1421879464 0.223E-03 0.3676337118 0.0128225806 990.4768
89 -154.1421592835 0.219E-03 0.3673461698 0.0128205218 999.7017
91 -154.1422023941 0.221E-03 0.3676084372 0.0128264439 1022.6209
96 -154.1422266525 0.214E-03 0.3677354085 0.0128309242 1053.5718
97 -154.1421952332 0.214E-03 0.3675178510 0.0128262402 1060.8389
105 -154.1422017551 0.202E-03 0.3675816562 0.0128250262 1091.5470
110 -154.1422113042 0.196E-03 0.3677117076 0.0128239292 1104.5997
113 -154.1422324590 0.199E-03 0.3677451557 0.0128309868 1131.1067
114 -154.1422397505 0.197E-03 0.3677729325 0.0128329273 1146.3133
118 -154.1422315758 0.192E-03 0.3676568115 0.0128332543 1153.2867
120 -154.1422496706 0.189E-03 0.3678462178 0.0128345859 1155.3477
123 -154.1422294642 0.186E-03 0.3676931791 0.0128320273 1167.6454
125 -154.1421876506 0.186E-03 0.3674243506 0.0128256553 1195.6817
128 -154.1421660668 0.180E-03 0.3672345299 0.0128236562 1214.9029
134 -154.1422027835 0.174E-03 0.3674911160 0.0128300029 1220.6836
138 -154.1422294281 0.168E-03 0.3675135831 0.0128387896 1251.6507
143 -154.1422292117 0.164E-03 0.3676349749 0.0128349507 1261.3720
146 -154.1422282929 0.162E-03 0.3676895107 0.0128320791 1269.7215
147 -154.1422031188 0.163E-03 0.3675194642 0.0128282577 1287.5673
148 -154.1422104529 0.162E-03 0.3675699385 0.0128296478 1292.4151
149 -154.1421996050 0.161E-03 0.3674921502 0.0128283509 1315.3367
153 -154.1421889555 0.158E-03 0.3674905935 0.0128249708 1319.3376
155 -154.1421811216 0.158E-03 0.3674737213 0.0128226136 1336.7888
159 -154.1421878061 0.150E-03 0.3675388248 0.0128217423 1343.3600
160 -154.1421827469 0.149E-03 0.3674898874 0.0128214621 1348.5013
165 -154.1421557709 0.148E-03 0.3672863780 0.0128181473 1367.4487
167 -154.1421737599 0.147E-03 0.3673514156 0.0128219639 1369.9539
168 -154.1421880572 0.147E-03 0.3674422564 0.0128244751 1371.8080
169 -154.1421888021 0.146E-03 0.3674654530 0.0128241897 1394.6927
174 -154.1422097505 0.141E-03 0.3675497354 0.0128297133 1417.0942
175 -154.1422094644 0.140E-03 0.3675382981 0.0128302099 1425.7827
179 -154.1422042819 0.140E-03 0.3674935507 0.0128294647 1431.1277
182 -154.1421912777 0.138E-03 0.3673701126 0.0128286087 1444.4974
186 -154.1421763134 0.136E-03 0.3672681672 0.0128262633 1459.5124
188 -154.1421691010 0.134E-03 0.3672383434 0.0128244491 1465.0812
190 -154.1421666415 0.133E-03 0.3671167055 0.0128277867 1471.2175
191 -154.1421894677 0.134E-03 0.3672603649 0.0128315829 1474.2234
192 -154.1422053886 0.134E-03 0.3674061368 0.0128327718 1499.0215
198 -154.1421409812 0.134E-03 0.3669801106 0.0128222595 1512.0249
203 -154.1420841622 0.129E-03 0.3665444658 0.0128149907 1529.1100
204 -154.1420846578 0.129E-03 0.3665396739 0.0128153558 1536.3445
213 -154.1420860935 0.127E-03 0.3665468927 0.0128158406 1539.5963
215 -154.1421000128 0.127E-03 0.3666670451 0.0128174337 1541.3871
216 -154.1421014504 0.126E-03 0.3666887036 0.0128171304 1548.8789
217 -154.1421081557 0.124E-03 0.3666792567 0.0128200079 1560.3496
218 -154.1421045981 0.124E-03 0.3666787142 0.0128188741 1567.5764
222 -154.1421264161 0.122E-03 0.3668400563 0.0128213908 1580.1202
230 -154.1421386224 0.121E-03 0.3668799887 0.0128243258 1605.6858
========== ================= =========== =============== =============== =================
n_d = 4964294
Using pt2-matching weight in selection
# PT2 weight 1.520598 0.6576359
# Total weight 1.520598 1.521690
.. >>>>> [ RES MEM : 5.300106 GB ] [ VIRT MEM : 13.851009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5737.833276 s ] [ CPU TIME: 395824.792102 s ] <<<<< ..
* Number of generators 3428516
.. >>>>> [ RES MEM : 5.300106 GB ] [ VIRT MEM : 13.851009 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5737.841038 s ] [ CPU TIME: 395824.799792 s ] <<<<< ..
* Number of selectors 3428516
* Number of comb teeth 100
* pt2_n_tasks_max 343
Using pt2-matching weight in selection
# PT2 weight 1.372737 0.7284715
# Total weight 1.372737 1.685595
* Correlation ratio 0.8777199572949984
Summary at N_det = 3510286
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.12839629 -154.07619654
# Excit. (au) 0.00000000 0.05219975
# Excit. (eV) 0.00000000 1.42042819
# PT2 -0.06808030 0.00011121 -0.06592352 0.00011720
# rPT2 -0.06717385 0.00010973 -0.06508915 0.00011572
#
# E+PT2 -154.19647659 0.00011121 -154.14212006 0.00011720
# E+rPT2 -154.19557014 0.00010973 -154.14128569 0.00011572
# Excit. (au) 0.00000000 0.00015727 0.05435653 0.00016157
# Excit. (eV) 0.00000000 0.00427955 1.47911711 0.00439642
# ============ ============================= =============================
N_det = 3510286
N_states = 2
N_sop = 191138
* State 1
< S^2 > = 4.997917638254423E-012
E = -154.128396291514
Variance = 0.372415068650946
PT norm = 0.116163936169822
PT2 = -6.808029969972369E-002
rPT2 = -6.717385170985499E-002
E+PT2 = -154.196476591214 +/- 1.112069436763318E-004
E+rPT2 = -154.195570143224 +/- 1.097262905211686E-004
* State 2
< S^2 > = 1.99999993595312
E = -154.076196538406
Variance = 0.366843269349091
PT norm = 0.113220352844236
PT2 = -6.592352230062754E-002
rPT2 = -6.508915430572602E-002
E+PT2 = -154.142120060707 +/- 1.172021365876159E-004
E+rPT2 = -154.141285692712 +/- 1.157187554166761E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.219975310814107E-002 1.42042818640398
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.435653050723722E-002 1.47911711167779
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.428445051228437E-002 1.47715571434523
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.888793932537
Vee = 148.834321087250
Vecp = 0.000000000000000E+000
T = 154.087504773732
State 2
---------
Vnn = 98.8385717800406
Ven = -555.646641834660
Vee = 148.629197401129
Vecp = 0.000000000000000E+000
T = 154.102676115084
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0725 -154.22797383
-0.0790 -154.22658626
-0.0968 -154.21600643
-0.1328 -154.21059354
-0.1760 -154.20759204
-0.2367 -154.20590326
-0.3053 -154.20475622
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0683 -154.15666276 0.07131108 1.94047406
-0.0739 -154.16447666 0.06210959 1.69008879
-0.0891 -154.16886275 0.04714368 1.28284535
-0.1260 -154.16626951 0.04432403 1.20611875
-0.1937 -154.15804074 0.04955129 1.34835991
-0.2663 -154.15393171 0.05197154 1.41421822
-0.3230 -154.15191925 0.05283698 1.43776794
=========== =================== =================== ===================
* Number of unique beta determinants 738294
* Number of unique alpha determinants 738294
.. >>>>> [ RES MEM : 6.278259 GB ] [ VIRT MEM : 16.282364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6154.201772 s ] [ CPU TIME: 424835.627211 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 8474589
* Number of threads for diagonalization 72
* Memory(Gb) 13.42018793150783
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1283962919 0.000000 0.116E-02 -154.0761965391 2.000000 0.675E-03
2 -154.1330139011 0.000000 0.192E-03 -154.0789720693 2.000000 0.394E-04
3 -154.1331681395 0.000000 0.346E-04 -154.0790101242 2.000000 0.541E-05
4 -154.1332387667 0.000000 0.140E-04 -154.0790191673 2.000000 0.101E-05
5 -154.1332744537 0.000000 0.438E-05 -154.0790214945 2.000000 0.276E-06
6 -154.1332861519 0.000000 0.160E-05 -154.0790219507 2.000000 0.585E-07
7 -154.1332906653 0.000000 0.435E-06 -154.0790220416 2.000000 0.904E-08
8 -154.1332914515 0.000000 0.852E-07 -154.0790220584 2.000000 0.139E-08
9 -154.1332916479 0.000000 0.186E-07 -154.0790220615 2.000000 0.337E-09
10 -154.1332916918 0.000000 0.207E-08 -154.0790220621 2.000000 0.638E-10
11 -154.1332916969 0.000000 0.207E-09 -154.0790220622 2.000000 0.180E-10
12 -154.1332916973 0.000000 0.197E-10 -154.0790220623 2.000000 0.496E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 15.183434 GB ] [ VIRT MEM : 26.496502 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11163.343621 s ] [ CPU TIME: 768531.764639 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.154495 GB ] [ VIRT MEM : 16.144920 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11164.305968 s ] [ CPU TIME: 768538.874889 s ] <<<<< ..
* Energy of state 1 -154.1332916973140
* S^2 of state 1 0.7538884909055691E-11
* Energy of state 2 -154.0790220622588
* S^2 of state 2 1.999999946953422
* Saved determinants 8474589
Using pt2-matching weight in selection
# PT2 weight 1.372737 0.7284715
# Total weight 1.372737 1.670535
.. >>>>> [ RES MEM : 6.049507 GB ] [ VIRT MEM : 15.410938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11294.565417 s ] [ CPU TIME: 769882.812284 s ] <<<<< ..
* Number of generators 8203206
.. >>>>> [ RES MEM : 6.049507 GB ] [ VIRT MEM : 15.410938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11294.583518 s ] [ CPU TIME: 769884.094864 s ] <<<<< ..
* Number of selectors 8203206
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1332916973140
* PT2 Energy denominator -154.0790220622588
.. >>>>> [ RES MEM : 7.355705 GB ] [ VIRT MEM : 16.826809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11301.421912 s ] [ CPU TIME: 770235.123455 s ] <<<<< ..
* Number of generators 3900389
.. >>>>> [ RES MEM : 7.355705 GB ] [ VIRT MEM : 16.826809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11301.430250 s ] [ CPU TIME: 770235.131717 s ] <<<<< ..
* Number of selectors 3900389
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 4322999
* Number of fragmented tasks 10825
* Number of threads for PT2 72
* Memory (Gb) 9.374455101899803
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1970483410 0.139E-02 0.3533050500 0.0124363704 493.9094
4 -154.1971634117 0.103E-02 0.3544423151 0.0124525864 559.0589
5 -154.1976866774 0.964E-03 0.3585999186 0.0125180639 652.7563
6 -154.1977880591 0.783E-03 0.3573652853 0.0125994236 692.9999
7 -154.1979813553 0.686E-03 0.3586629742 0.0126266029 779.3556
8 -154.1978135354 0.648E-03 0.3583901168 0.0125710640 857.0948
9 -154.1977315498 0.607E-03 0.3579098232 0.0125540467 904.4004
10 -154.1975828447 0.562E-03 0.3568816090 0.0125326332 925.6479
11 -154.1976860606 0.518E-03 0.3574337625 0.0125518527 959.0760
12 -154.1976051271 0.479E-03 0.3573472455 0.0125279583 993.2722
13 -154.1975757267 0.456E-03 0.3566724092 0.0125333143 1014.4264
14 -154.1974820274 0.432E-03 0.3564474082 0.0125094047 1072.3417
15 -154.1975633739 0.410E-03 0.3565869672 0.0125390770 1107.4390
17 -154.1975097469 0.358E-03 0.3566941984 0.0125171734 1127.5628
18 -154.1976072774 0.351E-03 0.3573081468 0.0125313362 1212.6289
19 -154.1976711403 0.332E-03 0.3577739467 0.0125393998 1237.9803
20 -154.1975710279 0.331E-03 0.3573775768 0.0125149564 1332.1486
22 -154.1977907798 0.340E-03 0.3584642581 0.0125568006 1349.8784
24 -154.1976886910 0.319E-03 0.3578857562 0.0125349253 1354.9810
25 -154.1977715681 0.301E-03 0.3584106707 0.0125491084 1367.7501
26 -154.1976939957 0.300E-03 0.3577522278 0.0125413259 1442.6880
27 -154.1977768524 0.300E-03 0.3582714879 0.0125551919 1491.4249
28 -154.1979216086 0.324E-03 0.3590217246 0.0125845030 1511.3915
29 -154.1978260455 0.327E-03 0.3582300549 0.0125738845 1566.1849
30 -154.1976990825 0.341E-03 0.3573779069 0.0125550247 1597.2399
31 -154.1976464391 0.343E-03 0.3567900756 0.0125531236 1618.0067
32 -154.1976417478 0.333E-03 0.3569749819 0.0125475743 1650.9309
33 -154.1977149013 0.331E-03 0.3573220151 0.0125628705 1664.8209
34 -154.1977418577 0.320E-03 0.3574045206 0.0125690936 1736.3209
36 -154.1977326688 0.306E-03 0.3577428637 0.0125560895 1745.2998
37 -154.1976732462 0.305E-03 0.3572615170 0.0125495702 1764.2584
38 -154.1976543394 0.297E-03 0.3571621944 0.0125451002 1766.2270
39 -154.1975878572 0.297E-03 0.3566219277 0.0125371234 1778.9799
40 -154.1975267043 0.296E-03 0.3562527044 0.0125258679 1791.9130
41 -154.1975050491 0.289E-03 0.3560031200 0.0125254813 1853.3959
42 -154.1975272321 0.290E-03 0.3562136813 0.0125257678 1909.2229
43 -154.1975198436 0.283E-03 0.3562928128 0.0125215083 1932.7387
44 -154.1975363712 0.277E-03 0.3564050864 0.0125238597 1974.8249
47 -154.1974880039 0.273E-03 0.3556960693 0.0125283655 2022.9389
48 -154.1974865764 0.265E-03 0.3557549130 0.0125282917 2026.3090
50 -154.1975589721 0.264E-03 0.3564701216 0.0125346615 2052.8971
51 -154.1975575206 0.259E-03 0.3565099407 0.0125335379 2060.8794
52 -154.1975470133 0.256E-03 0.3564550825 0.0125318836 2090.2677
53 -154.1974802941 0.260E-03 0.3559385454 0.0125231409 2097.7358
54 -154.1974890241 0.255E-03 0.3559080627 0.0125276049 2114.1564
55 -154.1975464054 0.256E-03 0.3563406704 0.0125350848 2136.8329
58 -154.1974283872 0.237E-03 0.3556045518 0.0125156943 2140.7930
59 -154.1974273419 0.233E-03 0.3555683869 0.0125164725 2153.9268
61 -154.1974806931 0.238E-03 0.3559277275 0.0125253558 2181.4598
63 -154.1974872443 0.234E-03 0.3558162238 0.0125305197 2192.6340
65 -154.1974183153 0.229E-03 0.3555591013 0.0125137958 2202.1477
67 -154.1974332322 0.231E-03 0.3557562217 0.0125135427 2207.8360
68 -154.1974325159 0.228E-03 0.3558051068 0.0125118278 2244.9903
69 -154.1974042985 0.226E-03 0.3557119398 0.0125045444 2253.0389
72 -154.1974017815 0.235E-03 0.3556079281 0.0125078826 2256.3418
74 -154.1973631611 0.231E-03 0.3552306551 0.0125052283 2338.8697
77 -154.1974589016 0.220E-03 0.3559117915 0.0125184717 2351.6460
80 -154.1974212751 0.215E-03 0.3556036501 0.0125131635 2380.7240
82 -154.1974431102 0.212E-03 0.3557602866 0.0125166997 2394.4348
84 -154.1974374696 0.206E-03 0.3556977576 0.0125163227 2426.5049
86 -154.1974899052 0.205E-03 0.3561282392 0.0125220848 2445.1898
87 -154.1975079757 0.204E-03 0.3562652446 0.0125241005 2454.2119
90 -154.1975381731 0.200E-03 0.3565936458 0.0125255441 2458.8812
91 -154.1975538836 0.198E-03 0.3567361712 0.0125270405 2486.7958
92 -154.1975548075 0.196E-03 0.3567842144 0.0125257874 2492.2298
93 -154.1975576189 0.194E-03 0.3569057250 0.0125235548 2523.7242
96 -154.1975756206 0.190E-03 0.3569855906 0.0125267986 2531.8098
97 -154.1976304076 0.196E-03 0.3574079696 0.0125336505 2540.2435
101 -154.1976450233 0.187E-03 0.3575165044 0.0125360618 2560.6133
104 -154.1976188212 0.183E-03 0.3572861913 0.0125334437 2576.6399
105 -154.1976220814 0.181E-03 0.3573289578 0.0125330110 2604.8303
109 -154.1976909296 0.174E-03 0.3577348340 0.0125440820 2628.2345
114 -154.1977562577 0.170E-03 0.3582980714 0.0125513604 2637.5290
118 -154.1977754483 0.162E-03 0.3585945872 0.0125501138 2647.3889
120 -154.1977661558 0.160E-03 0.3586430557 0.0125455863 2663.4856
121 -154.1977589176 0.159E-03 0.3586070739 0.0125438415 2667.5816
123 -154.1977437632 0.157E-03 0.3584900211 0.0125416717 2687.0910
124 -154.1977533600 0.157E-03 0.3586207946 0.0125410726 2703.2787
125 -154.1977724628 0.157E-03 0.3587333543 0.0125445847 2709.9620
127 -154.1977922392 0.155E-03 0.3588513920 0.0125480122 2721.8165
128 -154.1977824852 0.154E-03 0.3587965034 0.0125461556 2738.8899
134 -154.1978119907 0.147E-03 0.3591210048 0.0125471941 2745.8378
136 -154.1978187509 0.145E-03 0.3591837922 0.0125479449 2749.1560
137 -154.1978086370 0.145E-03 0.3591315466 0.0125460991 2762.3389
138 -154.1977996205 0.144E-03 0.3590349531 0.0125455877 2769.2486
141 -154.1977711872 0.142E-03 0.3587739174 0.0125433513 2791.6894
142 -154.1977561958 0.141E-03 0.3586710131 0.0125410998 2807.3160
144 -154.1977946967 0.144E-03 0.3589022663 0.0125483132 2833.9829
148 -154.1977758024 0.143E-03 0.3587181464 0.0125472277 2847.6643
151 -154.1977782943 0.141E-03 0.3586913307 0.0125487584 2850.2505
152 -154.1977692999 0.140E-03 0.3586305942 0.0125473960 2867.5926
153 -154.1977504890 0.140E-03 0.3585141538 0.0125442432 2878.4900
156 -154.1977818304 0.138E-03 0.3587196342 0.0125494311 2912.6833
159 -154.1977527235 0.138E-03 0.3584971225 0.0125454089 2934.9108
165 -154.1977856953 0.131E-03 0.3586900453 0.0125514626 2957.6530
169 -154.1978186651 0.130E-03 0.3589206573 0.0125562105 2970.2480
170 -154.1978248748 0.129E-03 0.3589246431 0.0125579283 2977.1564
171 -154.1978179435 0.128E-03 0.3588535746 0.0125574227 2979.1071
172 -154.1978333388 0.129E-03 0.3589376114 0.0125603487 3020.7053
181 -154.1977997714 0.122E-03 0.3585608383 0.0125584528 3025.3263
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 7.904945 GB ] [ VIRT MEM : 17.028950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14340.936362 s ] [ CPU TIME: 984887.726898 s ] <<<<< ..
* Number of generators 4306686
.. >>>>> [ RES MEM : 7.904945 GB ] [ VIRT MEM : 17.028950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14340.945931 s ] [ CPU TIME: 984887.736391 s ] <<<<< ..
* Number of selectors 4306686
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 5246575
* Number of fragmented tasks 27173
* Number of threads for PT2 72
* Memory (Gb) 9.394540232494473
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1420039548 0.397E-03 0.3509556815 0.0122070391 425.7137
4 -154.1426172854 0.721E-03 0.3557825485 0.0122654081 520.5645
5 -154.1419392012 0.907E-03 0.3520699470 0.0121296931 578.5383
6 -154.1421835603 0.774E-03 0.3548880476 0.0121310343 703.7430
7 -154.1421483056 0.650E-03 0.3548251546 0.0121199388 748.2763
8 -154.1418687223 0.599E-03 0.3527560383 0.0120857856 831.0950
9 -154.1418390062 0.527E-03 0.3522388974 0.0120984719 881.5471
10 -154.1416255117 0.518E-03 0.3507042807 0.0120711442 930.1740
11 -154.1417599244 0.487E-03 0.3517595903 0.0120879768 933.8090
12 -154.1417600829 0.444E-03 0.3519374003 0.0120871239 967.1272
13 -154.1418584759 0.434E-03 0.3526726559 0.0120998567 1096.1125
15 -154.1423644487 0.521E-03 0.3560660638 0.0121829268 1141.5380
17 -154.1425189609 0.469E-03 0.3568930853 0.0122169962 1158.5985
18 -154.1424558184 0.447E-03 0.3563530884 0.0122062566 1222.9860
19 -154.1423740066 0.428E-03 0.3558608457 0.0121896693 1276.4670
20 -154.1423459584 0.407E-03 0.3555041293 0.0121893906 1357.0493
21 -154.1422159210 0.409E-03 0.3548689472 0.0121595831 1365.9465
22 -154.1422631290 0.392E-03 0.3552732640 0.0121658925 1426.0757
24 -154.1422362158 0.393E-03 0.3555950676 0.0121485650 1489.8400
25 -154.1422352685 0.377E-03 0.3557201793 0.0121449364 1503.1360
27 -154.1421310235 0.359E-03 0.3551309659 0.0121265262 1594.2730
28 -154.1422220750 0.357E-03 0.3557943184 0.0121390920 1650.0940
29 -154.1422690765 0.348E-03 0.3561341048 0.0121429010 1716.9620
30 -154.1423004808 0.342E-03 0.3565759978 0.0121427048 1754.6810
31 -154.1423437412 0.333E-03 0.3570007057 0.0121440514 1811.2030
32 -154.1424103335 0.330E-03 0.3576314874 0.0121471445 1865.7931
33 -154.1424249620 0.320E-03 0.3575502585 0.0121551543 1883.0647
34 -154.1424159478 0.310E-03 0.3574363509 0.0121535973 1939.5135
35 -154.1425390205 0.317E-03 0.3577862235 0.0121855304 1953.7162
36 -154.1425988093 0.314E-03 0.3583470054 0.0121898425 1975.2340
37 -154.1424931426 0.323E-03 0.3576306263 0.0121749197 2035.0305
39 -154.1424647363 0.308E-03 0.3572526044 0.0121766712 2053.3590
40 -154.1424958506 0.301E-03 0.3575036473 0.0121807314 2101.8770
41 -154.1425363668 0.297E-03 0.3576821188 0.0121896992 2117.3510
42 -154.1426414349 0.299E-03 0.3584286301 0.0122057810 2171.7671
43 -154.1426930410 0.297E-03 0.3587036313 0.0122147775 2281.1530
45 -154.1427530350 0.295E-03 0.3590734407 0.0122259720 2285.7431
47 -154.1426513858 0.298E-03 0.3585105263 0.0122048888 2331.4489
48 -154.1426688478 0.292E-03 0.3586972190 0.0122064058 2353.8690
49 -154.1427042769 0.288E-03 0.3589021677 0.0122125215 2402.9215
50 -154.1426690684 0.285E-03 0.3586743177 0.0122066716 2442.5495
52 -154.1426471102 0.275E-03 0.3585871505 0.0122024300 2473.6170
54 -154.1425664141 0.289E-03 0.3580293429 0.0121898706 2530.9554
55 -154.1426090116 0.287E-03 0.3583720885 0.0121951326 2552.1980
58 -154.1425882569 0.274E-03 0.3581680520 0.0121957949 2603.5979
61 -154.1426497778 0.265E-03 0.3583555720 0.0122114657 2649.3870
63 -154.1426286007 0.257E-03 0.3581321484 0.0122111305 2681.0970
65 -154.1426205187 0.249E-03 0.3580799924 0.0122083755 2686.4860
67 -154.1426593926 0.240E-03 0.3585790725 0.0122073716 2724.9950
68 -154.1427174314 0.244E-03 0.3588829517 0.0122183462 2765.8790
69 -154.1427615213 0.244E-03 0.3592152353 0.0122237510 2774.0160
71 -154.1427458852 0.239E-03 0.3590476877 0.0122224458 2839.7570
73 -154.1427807701 0.236E-03 0.3591447036 0.0122315072 2853.5461
74 -154.1428029715 0.234E-03 0.3594075718 0.0122317189 2864.8410
75 -154.1427817196 0.229E-03 0.3592882479 0.0122276819 2893.5790
77 -154.1428175319 0.226E-03 0.3595022812 0.0122338976 2938.4030
78 -154.1428492518 0.225E-03 0.3596356307 0.0122406693 2970.2965
80 -154.1428012496 0.224E-03 0.3593308570 0.0122330610 3014.8140
82 -154.1427845031 0.219E-03 0.3591747397 0.0122305781 3036.4666
84 -154.1427894355 0.214E-03 0.3590897518 0.0122350209 3068.6227
85 -154.1427829903 0.211E-03 0.3590155684 0.0122352154 3082.8580
86 -154.1427772190 0.209E-03 0.3589705483 0.0122347916 3116.5950
89 -154.1427888626 0.204E-03 0.3589220329 0.0122391118 3143.7960
90 -154.1428058442 0.203E-03 0.3590288090 0.0122417104 3180.5410
91 -154.1427951310 0.201E-03 0.3589078770 0.0122414180 3186.5715
92 -154.1428097324 0.199E-03 0.3589960994 0.0122438644 3219.6400
93 -154.1428389343 0.199E-03 0.3591651185 0.0122488210 3225.6650
94 -154.1429071935 0.196E-03 0.3595295625 0.0122619217 3232.6620
95 -154.1429161534 0.194E-03 0.3596515512 0.0122617575 3249.1020
96 -154.1429256789 0.192E-03 0.3597180550 0.0122626501 3281.3869
97 -154.1428953034 0.193E-03 0.3594584127 0.0122593017 3291.4550
100 -154.1428933637 0.188E-03 0.3594486418 0.0122591899 3304.4145
101 -154.1428975637 0.186E-03 0.3594727751 0.0122599021 3311.4509
103 -154.1429461765 0.182E-03 0.3596693811 0.0122720074 3355.3820
104 -154.1429618356 0.181E-03 0.3597454951 0.0122750643 3409.9844
105 -154.1429853050 0.181E-03 0.3598742836 0.0122794692 3415.9391
106 -154.1430109448 0.181E-03 0.3601659390 0.0122802672 3426.0121
107 -154.1430273927 0.180E-03 0.3602625325 0.0122827257 3451.5155
111 -154.1430210437 0.174E-03 0.3601583997 0.0122830418 3511.1436
113 -154.1430343964 0.171E-03 0.3602606052 0.0122851889 3524.9816
115 -154.1430558404 0.167E-03 0.3603589437 0.0122894346 3538.4871
118 -154.1431081077 0.166E-03 0.3608257345 0.0122946280 3548.1291
119 -154.1431126480 0.165E-03 0.3608555422 0.0122953798 3567.7620
120 -154.1431121208 0.164E-03 0.3608436711 0.0122963912 3647.7551
123 -154.1431378215 0.163E-03 0.3610569489 0.0122986012 3675.1005
125 -154.1431121045 0.162E-03 0.3609678679 0.0122922578 3723.0360
126 -154.1430987248 0.161E-03 0.3608829738 0.0122901824 3759.6502
131 -154.1430634668 0.158E-03 0.3608947479 0.0122773032 3765.8942
134 -154.1430442872 0.158E-03 0.3607836591 0.0122741893 3809.9626
135 -154.1430666770 0.158E-03 0.3609296112 0.0122780248 3832.1128
137 -154.1430763627 0.157E-03 0.3609695696 0.0122795859 3859.4530
139 -154.1430880096 0.154E-03 0.3610663916 0.0122810704 3867.4220
140 -154.1430874479 0.153E-03 0.3610554013 0.0122811347 3868.8700
141 -154.1430677526 0.154E-03 0.3608957491 0.0122790457 3897.0722
142 -154.1430623753 0.153E-03 0.3608709295 0.0122781181 3900.8306
143 -154.1430443896 0.153E-03 0.3607274603 0.0122761669 3955.5247
146 -154.1430613474 0.154E-03 0.3609117751 0.0122766149 3960.8040
147 -154.1430457847 0.153E-03 0.3608174908 0.0122740454 4050.6170
152 -154.1430083336 0.146E-03 0.3604481837 0.0122722839 4067.7810
153 -154.1429959758 0.146E-03 0.3603548826 0.0122706138 4091.9309
154 -154.1429969182 0.145E-03 0.3603307870 0.0122714579 4115.7771
156 -154.1429902195 0.144E-03 0.3602510190 0.0122717210 4161.6620
159 -154.1429978454 0.142E-03 0.3603545695 0.0122713411 4183.5462
163 -154.1429867852 0.140E-03 0.3602125683 0.0122713816 4236.7742
165 -154.1429604568 0.137E-03 0.3599946543 0.0122692087 4280.4033
171 -154.1429418917 0.136E-03 0.3598673057 0.0122662503 4306.5480
172 -154.1429562595 0.136E-03 0.3598918159 0.0122705881 4369.5160
174 -154.1429586472 0.134E-03 0.3599002058 0.0122709818 4375.3000
177 -154.1429418868 0.134E-03 0.3597534554 0.0122694177 4391.1141
180 -154.1429414974 0.135E-03 0.3596772380 0.0122712370 4422.1294
181 -154.1429455350 0.134E-03 0.3597019356 0.0122717136 4444.1186
182 -154.1429485133 0.133E-03 0.3597525628 0.0122712939 4467.3570
184 -154.1429618823 0.132E-03 0.3598492270 0.0122729886 4469.5767
189 -154.1429340516 0.126E-03 0.3596261679 0.0122699734 4522.8792
190 -154.1429330044 0.126E-03 0.3596371801 0.0122696393 4538.9630
193 -154.1429320450 0.124E-03 0.3596070844 0.0122702144 4568.7245
199 -154.1429214551 0.119E-03 0.3595377771 0.0122680602 4590.2362
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.372737 0.7284715
# Total weight 1.372737 1.670535
.. >>>>> [ RES MEM : 7.668644 GB ] [ VIRT MEM : 16.647686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18947.880212 s ] [ CPU TIME: 1312241.375575 s ] <<<<< ..
* Number of generators 8203206
.. >>>>> [ RES MEM : 7.668644 GB ] [ VIRT MEM : 16.647686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18947.898143 s ] [ CPU TIME: 1312241.393409 s ] <<<<< ..
* Number of selectors 8203206
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.224338 0.8167677
# Total weight 1.224338 1.873017
Summary at N_det = 8474589
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.13329170 -154.07902206
# Excit. (au) 0.00000000 0.05426964
# Excit. (eV) 0.00000000 1.47675257
# PT2 -0.06452990 0.00012217 -0.06388703 0.00011815
# rPT2 -0.06372938 0.00012066 -0.06311284 0.00011672
#
# E+PT2 -154.19782160 0.00012217 -154.14290909 0.00011815
# E+rPT2 -154.19702107 0.00012066 -154.14213490 0.00011672
# Excit. (au) 0.00000000 0.00017278 0.05491250 0.00016996
# Excit. (eV) 0.00000000 0.00470148 1.49424590 0.00462473
# ============ ============================= =============================
N_det = 8474589
N_states = 2
N_sop = 322774
* State 1
< S^2 > = 7.538884909055691E-012
E = -154.133291697314
Variance = 0.358727455292843
PT norm = 0.112077254135339
PT2 = -6.452989970940956E-002
rPT2 = -6.372937521423026E-002
E+PT2 = -154.197821597023 +/- 1.221711356806979E-004
E+rPT2 = -154.197021072528 +/- 1.206555438828385E-004
* State 2
< S^2 > = 1.99999994695342
E = -154.079022062259
Variance = 0.359425282541454
PT norm = 0.110755813145677
PT2 = -6.388703167901262E-002
rPT2 = -6.311283597781150E-002
E+PT2 = -154.142909093938 +/- 1.181488878672504E-004
E+rPT2 = -154.142134898237 +/- 1.167171362474836E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.426963505522053E-002 1.47675256506664
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.491250308561747E-002 1.49424590202979
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.488617429162446E-002 1.49352945877336
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.897044391931
Vee = 148.825168473655
Vecp = 0.000000000000000E+000
T = 154.100012440922
State 2
---------
Vnn = 98.8385717800406
Ven = -555.665159504116
Vee = 148.633483265552
Vecp = 0.000000000000000E+000
T = 154.114082396265
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0672 -154.22386603
-0.0725 -154.22641432
-0.0790 -154.22618496
-0.0968 -154.21771161
-0.1328 -154.21202226
-0.1760 -154.20886147
-0.2367 -154.20702115
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0651 -154.16925389 0.05461213 1.48607243
-0.0683 -154.16117716 0.06523717 1.77519439
-0.0739 -154.16449108 0.06169388 1.67877653
-0.0891 -154.16830611 0.04940550 1.34439257
-0.1260 -154.16626731 0.04575495 1.24505603
-0.1937 -154.15869974 0.05016173 1.36497080
-0.2663 -154.15479598 0.05222516 1.42111968
=========== =================== =================== ===================
Wall time: 5:16:09
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