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Master : irene6208
Slaves : irene6213,irene6210,irene6216,irene6218
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform pyridine
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 11/05/2021 17:28:00
===============
Quantum Package
===============
Git Commit: Merge branch 'master' of github.com:QuantumPackage/qp2
Git Date : Fri Apr 23 23:57:13 2021 +0200
Git SHA1 : 6231812e57a350759b7a732baef6acccacb9229e
EZFIO Dir : pyridine
Task server running : tcp://10.131.16.49:41279
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012859 GB ] [ VIRT MEM : 0.158428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000283 s ] [ CPU TIME: 0.023749 s ] <<<<< ..
* mo_num 109
MO map initialized: 17973010
.. >>>>> [ IO READ: no_vvvv_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016285 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.148771 s ] [ CPU TIME: 11.398803 s ] <<<<< ..
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.216966 s ] [ CPU TIME: 20.061093 s ] <<<<< ..
* N_int 2
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.225577 s ] [ CPU TIME: 21.155913 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016605 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.231511 s ] [ CPU TIME: 21.909962 s ] <<<<< ..
AO map initialized : 22247785
Providing the AO integrals
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.016850 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.467716 s ] [ CPU TIME: 51.902488 s ] <<<<< ..
.. >>>>> [ IO READ: ao_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016850 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.468577 s ] [ CPU TIME: 52.012626 s ] <<<<< ..
.. >>>>> [ IO READ: primitives_normalized ] <<<<< ..
.. >>>>> [ RES MEM : 0.016850 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.469404 s ] [ CPU TIME: 52.118098 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016972 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.684500 s ] [ CPU TIME: 67.080042 s ] <<<<< ..
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.017014 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.830446 s ] [ CPU TIME: 84.563566 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.017033 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.097065 s ] [ CPU TIME: 110.722829 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.017033 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.098600 s ] [ CPU TIME: 110.919129 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.017239 GB ] [ VIRT MEM : 8.605556 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.382337 s ] [ CPU TIME: 134.206831 s ] <<<<< ..
.. >>>>> [ IO READ: is_periodic ] <<<<< ..
.. >>>>> [ RES MEM : 0.019730 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.479056 s ] [ CPU TIME: 142.414872 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019905 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.482482 s ] [ CPU TIME: 142.853981 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.019958 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.673733 s ] [ CPU TIME: 167.145811 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.019970 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1.850184 s ] [ CPU TIME: 189.554859 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.019985 GB ] [ VIRT MEM : 8.769894 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2.046247 s ] [ CPU TIME: 214.454350 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.409999
C 6.000000 0.000000 1.193268 -0.698884
C 6.000000 0.000000 -1.193268 -0.698884
C 6.000000 0.000000 1.139840 0.691474
C 6.000000 0.000000 -1.139840 0.691474
N 7.000000 0.000000 0.000000 1.390566
H 1.000000 0.000000 0.000000 -2.490528
H 1.000000 0.000000 2.147235 -1.204542
H 1.000000 0.000000 -2.147235 -1.204542
H 1.000000 0.000000 2.053520 1.271833
H 1.000000 0.000000 -2.053520 1.271833
================ ============ ============ ============ ============
Minimal interatomic distance found: 1.0797 Angstrom
Sorting the map
AO integrals provided:
Size of AO map : 137.946691513062 MB
Number of AO integrals : 11682772
cpu time : 548.509109000000 s
wall time : 5.09577488899231 s ( x 107.639980365865 )
AO -> MO integrals transformation
---------------------------------
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.180859 GB ] [ VIRT MEM : 8.971725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.335103 s ] [ CPU TIME: 570.467953 s ] <<<<< ..
Read mo_coef
Buffers : 44.88361 MB / core
.. >>>>> [ IO READ: io_ao_integrals_overlap ] <<<<< ..
.. >>>>> [ RES MEM : 1.291012 GB ] [ VIRT MEM : 13.256447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.536500 s ] [ CPU TIME: 592.001726 s ] <<<<< ..
.. >>>>> [ IO READ: ao_one_e_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.291012 GB ] [ VIRT MEM : 13.256447 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.540377 s ] [ CPU TIME: 592.498549 s ] <<<<< ..
55.65217 % in 2.41188097000122 s 146.372699737549 MB
Molecular integrals provided:
Size of MO map 170.375041961670 MB
Number of MO integrals: 9293757
cpu time : 360.373104000000 s
wall time : 3.58699393272400 s ( x 100.466605396884 )
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 0.703587 GB ] [ VIRT MEM : 9.632114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.960563 s ] [ CPU TIME: 936.658881 s ] <<<<< ..
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.703587 GB ] [ VIRT MEM : 9.632114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.985914 s ] [ CPU TIME: 939.878455 s ] <<<<< ..
* mo_label Canonical
* Number of determinants 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.703587 GB ] [ VIRT MEM : 9.632114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.090945 s ] [ CPU TIME: 953.219618 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.703587 GB ] [ VIRT MEM : 9.632114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.091612 s ] [ CPU TIME: 953.305145 s ] <<<<< ..
* Dimension of the psi arrays 5242880
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.859856 GB ] [ VIRT MEM : 9.803993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.187724 s ] [ CPU TIME: 955.321508 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 0.899105 GB ] [ VIRT MEM : 9.846966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.335243 s ] [ CPU TIME: 955.333708 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 0.899105 GB ] [ VIRT MEM : 9.846966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.335996 s ] [ CPU TIME: 955.334001 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.103119 GB ] [ VIRT MEM : 11.975880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.588217 s ] [ CPU TIME: 986.612260 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_n_e ] <<<<< ..
.. >>>>> [ RES MEM : 2.103283 GB ] [ VIRT MEM : 11.975880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.589383 s ] [ CPU TIME: 986.743590 s ] <<<<< ..
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.103283 GB ] [ VIRT MEM : 11.975880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.595942 s ] [ CPU TIME: 987.452148 s ] <<<<< ..
.. >>>>> [ IO READ: restore_symm ] <<<<< ..
.. >>>>> [ RES MEM : 2.109528 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.617796 s ] [ CPU TIME: 990.226087 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.109528 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.662407 s ] [ CPU TIME: 995.937085 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 2.109528 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.669997 s ] [ CPU TIME: 996.901369 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 2.109528 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.716029 s ] [ CPU TIME: 1002.791169 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 2.109684 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.717049 s ] [ CPU TIME: 1002.921908 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.109684 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.717326 s ] [ CPU TIME: 1002.956629 s ] <<<<< ..
* Nuclear repulsion energy 206.5219775698413
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 2.109684 GB ] [ VIRT MEM : 12.035988 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9.773009 s ] [ CPU TIME: 1010.030479 s ] <<<<< ..
.. >>>>> [ IO READ: save_wf_after_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.402561 GB ] [ VIRT MEM : 12.358273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10.068081 s ] [ CPU TIME: 1046.888215 s ] <<<<< ..
Starting slaves
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.358406 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.031227 s ] [ CPU TIME: 1120.239910 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.033339 s ] [ CPU TIME: 1120.395597 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.034324 s ] [ CPU TIME: 1120.523371 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.045623 s ] [ CPU TIME: 1121.961228 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.046630 s ] [ CPU TIME: 1122.086593 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.068871 s ] [ CPU TIME: 1124.911107 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.070037 s ] [ CPU TIME: 1125.059650 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.071165 s ] [ CPU TIME: 1125.205155 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.072484 s ] [ CPU TIME: 1125.372643 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 2.402927 GB ] [ VIRT MEM : 12.530285 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.073762 s ] [ CPU TIME: 1125.536068 s ] <<<<< ..
* Target maximum memory (GB) 250
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.448853 GB ] [ VIRT MEM : 12.588993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.090942 s ] [ CPU TIME: 1127.392099 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.448853 GB ] [ VIRT MEM : 12.588993 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.091565 s ] [ CPU TIME: 1127.473470 s ] <<<<< ..
* Energy of state 1 -246.7151847067151
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.449013 GB ] [ VIRT MEM : 12.589184 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.934697 s ] [ CPU TIME: 1155.673031 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 2.449013 GB ] [ VIRT MEM : 12.589188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.935634 s ] [ CPU TIME: 1155.794166 s ] <<<<< ..
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 2.449013 GB ] [ VIRT MEM : 12.589188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.936779 s ] [ CPU TIME: 1155.940549 s ] <<<<< ..
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 2.449013 GB ] [ VIRT MEM : 12.589188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.937772 s ] [ CPU TIME: 1156.066594 s ] <<<<< ..
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ RES MEM : 2.449913 GB ] [ VIRT MEM : 13.147804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.941058 s ] [ CPU TIME: 1156.486676 s ] <<<<< ..
* Number of selectors 1
.. >>>>> [ IO READ: pt2_min_parallel_tasks ] <<<<< ..
.. >>>>> [ RES MEM : 2.450142 GB ] [ VIRT MEM : 13.405724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.942584 s ] [ CPU TIME: 1156.680767 s ] <<<<< ..
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7151847067151
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of active MOs 103
Active MOs:
7 8 9 10 11 12
13 14 15 16 17 18
19 20 21 22 23 24
25 26 27 28 29 30
31 32 33 34 35 36
37 38 39 40 41 42
43 44 45 46 47 48
49 50 51 52 53 54
55 56 57 58 59 60
61 62 63 64 65 66
67 68 69 70 71 72
73 74 75 76 77 78
79 80 81 82 83 84
85 86 87 88 89 90
91 92 93 94 95 96
97 98 99 100 101 102
103 104 105 106 107 108
109
* Number of virtual MOs 0
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 2.452869 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.262973 s ] [ CPU TIME: 1185.388255 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_beta_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.452976 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.420678 s ] [ CPU TIME: 1205.532236 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_alpha_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.452976 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.436223 s ] [ CPU TIME: 1205.922521 s ] <<<<< ..
.. >>>>> [ IO READ: excitation_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.452976 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.438596 s ] [ CPU TIME: 1205.922957 s ] <<<<< ..
.. >>>>> [ IO READ: seniority_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.452976 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.439555 s ] [ CPU TIME: 1205.923188 s ] <<<<< ..
Overlap of perturbed states:
0.509735041036058
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8639558746508645E-13
Summary at N_det = 1
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.71518471
# PT2 -0.99332042 0.00000000
# rPT2 -0.65794354 0.00000000
#
# E+PT2 -247.70850513 0.00000000
# E+rPT2 -247.37312825 0.00000000
# ============ =============================
N_det = 1
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -246.715184706715
Variance = 2.58524909859537 +/- 0.000000000000000E+000
PT norm = 0.713957310373707 +/- 0.000000000000000E+000
PT2 = -0.993320420919913 +/- 0.000000000000000E+000
rPT2 = -0.657943542357104 +/- 0.000000000000000E+000
E+PT2 = -247.708505127635 +/- 0.000000000000000E+000
E+rPT2 = -247.373128249072 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 2.451496 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14.865149 s ] [ CPU TIME: 1206.352926 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 = 206.521977569841
Ven = -988.248498008051
Vee = 288.527922044153
Vecp = 0.000000000000000E+000
T = 246.483413687342
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.464729 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.129465 s ] [ CPU TIME: 1280.388936 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.464733 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.135536 s ] [ CPU TIME: 1281.152998 s ] <<<<< ..
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 2.464733 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.244124 s ] [ CPU TIME: 1294.937362 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 2.464741 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.069340 s ] [ CPU TIME: 1388.317339 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.465981 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.261021 s ] [ CPU TIME: 1412.829782 s ] <<<<< ..
* Energy of state 1 -246.7413165459589
* S^2 of state 1 0.2934262079403785E-01
* Saved determinants 5
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.466106 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.833465 s ] [ CPU TIME: 1536.611229 s ] <<<<< ..
* Number of generators 5
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
.. >>>>> [ RES MEM : 2.466106 GB ] [ VIRT MEM : 13.620575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.834143 s ] [ CPU TIME: 1536.678766 s ] <<<<< ..
* Number of selectors 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7413165459589
* Estimated memory/thread (Gb) 0.7450580596923828E-06
Overlap of perturbed states:
0.417970912227464
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3841470297892572E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.74131655
# PT2 -0.92752929 0.00000000
# rPT2 -0.65412434 0.00000000
#
# E+PT2 -247.66884584 0.00000000
# E+rPT2 -247.39544089 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.934262079403785E-002
E = -246.741316545959
Variance = 2.54414003004830 +/- 0.000000000000000E+000
PT norm = 0.646506699290474 +/- 0.000000000000000E+000
PT2 = -0.927529293324914 +/- 0.000000000000000E+000
rPT2 = -0.654124344390024 +/- 0.000000000000000E+000
E+PT2 = -247.668845839284 +/- 0.000000000000000E+000
E+rPT2 = -247.395440890349 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.195612682951
Vee = 288.438005486425
Vecp = 0.000000000000000E+000
T = 246.494313080725
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6579 -251.21698719
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.683228 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.989911 s ] [ CPU TIME: 1624.363113 s ] <<<<< ..
* Energy of state 1 -246.7528365192354
* S^2 of state 1 0.1266412055923713E-01
* Saved determinants 10
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.683346 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.167127 s ] [ CPU TIME: 1646.912237 s ] <<<<< ..
* Number of generators 10
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 8
* Number of unique alpha determinants 8
.. >>>>> [ RES MEM : 2.683346 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.167781 s ] [ CPU TIME: 1646.999799 s ] <<<<< ..
* Number of selectors 10
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7528365192354
* Estimated memory/thread (Gb) 0.1490116119384766E-05
Overlap of perturbed states:
0.387884950975609
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5479139255940128E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.75283652
# PT2 -0.90147707 0.00000000
# rPT2 -0.64953299 0.00000000
#
# E+PT2 -247.65431359 0.00000000
# E+rPT2 -247.40236951 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 1.266412055923713E-002
E = -246.752836519235
Variance = 2.52378566512291 +/- 0.000000000000000E+000
PT norm = 0.622804103210319 +/- 0.000000000000000E+000
PT2 = -0.901477068179794 +/- 0.000000000000000E+000
rPT2 = -0.649532994464781 +/- 0.000000000000000E+000
E+PT2 = -247.654313587415 +/- 0.000000000000000E+000
E+rPT2 = -247.402369513700 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.173640185350
Vee = 288.397193345949
Vecp = 0.000000000000000E+000
T = 246.501632750324
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6541 -248.38255389
-0.6579 -249.62076897
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.684040 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.574945 s ] [ CPU TIME: 1774.216250 s ] <<<<< ..
* Energy of state 1 -246.7646291194818
* S^2 of state 1 0.1729430182266893E-01
* Saved determinants 20
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.684147 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.851953 s ] [ CPU TIME: 1910.965808 s ] <<<<< ..
* Number of generators 20
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
.. >>>>> [ RES MEM : 2.684147 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.852883 s ] [ CPU TIME: 1911.087302 s ] <<<<< ..
* Number of selectors 20
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7646291194818
* Estimated memory/thread (Gb) 0.2980232238769531E-05
Overlap of perturbed states:
0.365116633712881
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7151741145214550E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.76462912
# PT2 -0.87629223 0.00000000
# rPT2 -0.64191748 0.00000000
#
# E+PT2 -247.64092135 0.00000000
# E+rPT2 -247.40654660 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 1.729430182266893E-002
E = -246.764629119482
Variance = 2.50035779181190 +/- 0.000000000000000E+000
PT norm = 0.604248817717405 +/- 0.000000000000000E+000
PT2 = -0.876292225973559 +/- 0.000000000000000E+000
rPT2 = -0.641917477476042 +/- 0.000000000000000E+000
E+PT2 = -247.640921345455 +/- 0.000000000000000E+000
E+rPT2 = -247.406546596958 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.144679005571
Vee = 288.349344862663
Vecp = 0.000000000000000E+000
T = 246.508727453585
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6495 -247.75863599
-0.6541 -247.96781582
-0.6579 -248.61100340
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.686451 GB ] [ VIRT MEM : 13.856915 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.963330 s ] [ CPU TIME: 1999.035582 s ] <<<<< ..
* Energy of state 1 -246.7747851777185
* S^2 of state 1 0.5761451099041700E-02
* Saved determinants 40
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.686539 GB ] [ VIRT MEM : 13.856953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.967080 s ] [ CPU TIME: 2092.128819 s ] <<<<< ..
* Number of generators 40
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 20
* Number of unique alpha determinants 20
.. >>>>> [ RES MEM : 2.686539 GB ] [ VIRT MEM : 13.856953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.967551 s ] [ CPU TIME: 2092.192817 s ] <<<<< ..
* Number of selectors 40
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7747851777185
* Estimated memory/thread (Gb) 0.5960464477539062E-05
Overlap of perturbed states:
0.350589262694283
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8584913645971130E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.77478518
# PT2 -0.85714625 0.00000000
# rPT2 -0.63464613 0.00000000
#
# E+PT2 -247.63193142 0.00000000
# E+rPT2 -247.40943131 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 5.761451099041700E-003
E = -246.774785177719
Variance = 2.47751155766089 +/- 0.000000000000000E+000
PT norm = 0.592105786742777 +/- 0.000000000000000E+000
PT2 = -0.857146245914071 +/- 0.000000000000000E+000
rPT2 = -0.634646127871737 +/- 0.000000000000000E+000
E+PT2 = -247.631931423633 +/- 0.000000000000000E+000
E+rPT2 = -247.409431305590 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.224727685350
Vee = 288.382641995498
Vecp = 0.000000000000000E+000
T = 246.545322942292
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6419 -247.66120976
-0.6495 -247.71104789
-0.6541 -247.84066307
-0.6579 -248.24418397
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.688953 GB ] [ VIRT MEM : 14.015053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.460353 s ] [ CPU TIME: 2290.037833 s ] <<<<< ..
* Energy of state 1 -246.7845118030773
* S^2 of state 1 0.8455799437396608E-02
* Saved determinants 80
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.689018 GB ] [ VIRT MEM : 14.015236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.808760 s ] [ CPU TIME: 2326.161535 s ] <<<<< ..
* Number of generators 80
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 41
* Number of unique alpha determinants 41
.. >>>>> [ RES MEM : 2.689018 GB ] [ VIRT MEM : 14.015236 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 32.809273 s ] [ CPU TIME: 2326.230746 s ] <<<<< ..
* Number of selectors 80
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7845118030773
* Estimated memory/thread (Gb) 0.1192092895507812E-04
Overlap of perturbed states:
0.337754053377390
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.9959897772723340E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.78451180
# PT2 -0.83841760 0.00000000
# rPT2 -0.62673523 0.00000000
#
# E+PT2 -247.62292940 0.00000000
# E+rPT2 -247.41124704 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 8.455799437396608E-003
E = -246.784511803077
Variance = 2.45268199386513 +/- 0.000000000000000E+000
PT norm = 0.581166115131801 +/- 0.000000000000000E+000
PT2 = -0.838417597310508 +/- 0.000000000000000E+000
rPT2 = -0.626735232230304 +/- 0.000000000000000E+000
E+PT2 = -247.622929400388 +/- 0.000000000000000E+000
E+rPT2 = -247.411247035308 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.266592899375
Vee = 288.392567167131
Vecp = 0.000000000000000E+000
T = 246.567536359326
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6346 -247.55509697
-0.6419 -247.60475307
-0.6495 -247.65594253
-0.6541 -247.75097865
-0.6579 -248.03143496
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.695461 GB ] [ VIRT MEM : 14.193123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.221833 s ] [ CPU TIME: 2466.164400 s ] <<<<< ..
* Energy of state 1 -246.7976974212103
* S^2 of state 1 0.1314793786640234E-01
* Saved determinants 160
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.695461 GB ] [ VIRT MEM : 14.193123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.701458 s ] [ CPU TIME: 2521.021810 s ] <<<<< ..
* Number of generators 160
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 68
* Number of unique alpha determinants 68
.. >>>>> [ RES MEM : 2.695461 GB ] [ VIRT MEM : 14.193123 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34.702244 s ] [ CPU TIME: 2521.125372 s ] <<<<< ..
* Number of selectors 160
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.7976974212103
* Estimated memory/thread (Gb) 0.2384185791015625E-04
Overlap of perturbed states:
0.321739325267409
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1179748544028645
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.79769742
# PT2 -0.81537652 0.00000000
# rPT2 -0.61689662 0.00000000
#
# E+PT2 -247.61307394 0.00000000
# E+rPT2 -247.41459404 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 1.314793786640234E-002
E = -246.797697421210
Variance = 2.42301813342568 +/- 0.000000000000000E+000
PT norm = 0.567220702431963 +/- 0.000000000000000E+000
PT2 = -0.815376523289204 +/- 0.000000000000000E+000
rPT2 = -0.616896620764643 +/- 0.000000000000000E+000
E+PT2 = -247.613073944500 +/- 0.000000000000000E+000
E+rPT2 = -247.414594041975 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.284106767460
Vee = 288.381790440077
Vecp = 0.000000000000000E+000
T = 246.582641336331
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6267 -247.62445669
-0.6346 -247.59510137
-0.6419 -247.60742345
-0.6495 -247.63735390
-0.6541 -247.70268370
-0.6579 -247.89908457
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.702320 GB ] [ VIRT MEM : 14.408134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.055981 s ] [ CPU TIME: 2809.964439 s ] <<<<< ..
* Energy of state 1 -246.8176361568312
* S^2 of state 1 0.2047183876016894E-01
* Saved determinants 320
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.702488 GB ] [ VIRT MEM : 14.408134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.462995 s ] [ CPU TIME: 2851.575887 s ] <<<<< ..
* Number of generators 320
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 129
* Number of unique alpha determinants 128
.. >>>>> [ RES MEM : 2.702488 GB ] [ VIRT MEM : 14.408134 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.463654 s ] [ CPU TIME: 2851.664826 s ] <<<<< ..
* Number of selectors 320
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8176361568312
* Estimated memory/thread (Gb) 0.4768371582031250E-04
Overlap of perturbed states:
0.300101299896071
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1455261320757024
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.81763616
# PT2 -0.78208346 0.00000000
# rPT2 -0.60155579 0.00000000
#
# E+PT2 -247.59971962 0.00000000
# E+rPT2 -247.41919194 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 2.047183876016894E-002
E = -246.817636156831
Variance = 2.37501809914256 +/- 0.000000000000000E+000
PT norm = 0.547815023430420 +/- 0.000000000000000E+000
PT2 = -0.782083460150998 +/- 0.000000000000000E+000
rPT2 = -0.601555786624871 +/- 0.000000000000000E+000
E+PT2 = -247.599719616982 +/- 0.000000000000000E+000
E+rPT2 = -247.419191943456 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.275325382617
Vee = 288.342862798780
Vecp = 0.000000000000000E+000
T = 246.592848857165
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6169 -247.59948815
-0.6267 -247.60823278
-0.6346 -247.59982586
-0.6419 -247.60495267
-0.6495 -247.62242470
-0.6541 -247.66472072
-0.6579 -247.79503520
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 2.719288 GB ] [ VIRT MEM : 14.964798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.321553 s ] [ CPU TIME: 3162.637201 s ] <<<<< ..
* Energy of state 1 -246.8439921010596
* S^2 of state 1 0.2733524572164613E-01
* Saved determinants 640
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.719479 GB ] [ VIRT MEM : 14.964798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.911869 s ] [ CPU TIME: 3244.922284 s ] <<<<< ..
* Number of generators 640
* Number of comb teeth 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Number of unique beta determinants 206
* Number of unique alpha determinants 207
.. >>>>> [ RES MEM : 2.719570 GB ] [ VIRT MEM : 14.964798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.912615 s ] [ CPU TIME: 3245.019707 s ] <<<<< ..
* Number of selectors 640
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8439921010596
* Estimated memory/thread (Gb) 0.9536743164062500E-04
Overlap of perturbed states:
0.275199214845776
-------
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.1810967346139678
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.84399210
# PT2 -0.74274684 0.00000000
# rPT2 -0.58245554 0.00000000
#
# E+PT2 -247.58673894 0.00000000
# E+rPT2 -247.42644764 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.733524572164613E-002
E = -246.843992101060
Variance = 2.31814933103211 +/- 0.000000000000000E+000
PT norm = 0.524594333600522 +/- 0.000000000000000E+000
PT2 = -0.742746843649105 +/- 0.000000000000000E+000
rPT2 = -0.582455537144394 +/- 0.000000000000000E+000
E+PT2 = -247.586738944709 +/- 0.000000000000000E+000
E+rPT2 = -247.426447638204 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.354178863442
Vee = 288.357351532719
Vecp = 0.000000000000000E+000
T = 246.630857659823
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6016 -247.64770755
-0.6169 -247.62754574
-0.6267 -247.62435017
-0.6346 -247.61673910
-0.6419 -247.61667244
-0.6495 -247.62503304
-0.6541 -247.65083680
=========== ===================
* Number of unique alpha determinants 370
* Number of unique beta determinants 371
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.471166 s ] [ CPU TIME: 3550.731428 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.477995 s ] [ CPU TIME: 3551.603091 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.512913 s ] [ CPU TIME: 3556.038522 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.514167 s ] [ CPU TIME: 3556.197875 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson_from_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.516100 s ] [ CPU TIME: 3556.443897 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.719303 GB ] [ VIRT MEM : 14.980450 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.516417 s ] [ CPU TIME: 3556.483441 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 128
* Memory(Gb) 0.3883823752403259E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -246.8439921011 0.027335 0.188E-01
1 -246.8777965275 0.030104 0.129E-03
2 -246.8779683341 0.030643 0.317E-05
3 -246.8779725700 0.030629 0.103E-06
4 -246.8779727105 0.030614 0.278E-08
5 -246.8779727143 0.030612 0.655E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.720497 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.613485 s ] [ CPU TIME: 3568.822275 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.720497 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.613749 s ] [ CPU TIME: 3568.858477 s ] <<<<< ..
* Energy of state 1 -246.8779727142510
* S^2 of state 1 0.3061203070650886E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.720608 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.274236 s ] [ CPU TIME: 3638.087655 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.720608 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.319024 s ] [ CPU TIME: 3638.234440 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.8779727142510
.. >>>>> [ RES MEM : 2.720753 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.365587 s ] [ CPU TIME: 3644.197036 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
.. >>>>> [ RES MEM : 2.720753 GB ] [ VIRT MEM : 14.981506 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 49.413629 s ] [ CPU TIME: 3650.341624 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.3595219403505325E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.572129 0.408E-03 2.244654 0.103E-02 0.246177 0.168E-03 1.7277
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.246143051511948
-------
.. >>>>> [ RES MEM : 2.736137 GB ] [ VIRT MEM : 14.994083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51.971109 s ] [ CPU TIME: 3939.828732 s ] <<<<< ..
* Number of generators 1280
* Number of comb teeth 54
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.736137 GB ] [ VIRT MEM : 14.994083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.016564 s ] [ CPU TIME: 3945.643623 s ] <<<<< ..
* Number of selectors 1280
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2261711747822660
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.87797271
# PT2 -0.69406150 0.00013453
# rPT2 -0.55696776 0.00010796
#
# E+PT2 -247.57203422 0.00013453
# E+rPT2 -247.43494047 0.00010796
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.061203070650886E-002
E = -246.877972714251
Variance = 2.24406229324711 +/- 5.377631774694594E-004
PT norm = 0.496128059589404 +/- 5.902097159742747E-005
PT2 = -0.694061504238904 +/- 1.345349628571246E-004
rPT2 = -0.556967760159476 +/- 1.079610905777576E-004
E+PT2 = -247.572034218490 +/- 1.345349628571246E-004
E+rPT2 = -247.434940474410 +/- 1.079610905777576E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.441300543772
Vee = 288.360317703761
Vecp = 0.000000000000000E+000
T = 246.681032555919
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5825 -247.62052888
-0.6016 -247.63120283
-0.6169 -247.62642562
-0.6267 -247.62497047
-0.6346 -247.62064518
-0.6419 -247.62009771
-0.6495 -247.62469229
=========== ===================
* Number of unique alpha determinants 643
* Number of unique beta determinants 643
.. >>>>> [ RES MEM : 2.739239 GB ] [ VIRT MEM : 14.994083 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.223446 s ] [ CPU TIME: 3972.074475 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 128
* Memory(Gb) 0.7104441523551941E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -246.8779727143 0.030612 0.215E-01
1 -246.9215958019 0.037828 0.694E-03
2 -246.9219484200 0.037724 0.189E-04
3 -246.9219685780 0.037887 0.488E-06
4 -246.9219692186 0.037883 0.939E-08
5 -246.9219692332 0.037882 0.217E-09
6 -246.9219692335 0.037882 0.557E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.741592 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.377640 s ] [ CPU TIME: 3991.681335 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.741592 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.377892 s ] [ CPU TIME: 3991.715731 s ] <<<<< ..
* Energy of state 1 -246.9219692335485
* S^2 of state 1 0.3788164018963242E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.741806 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.401268 s ] [ CPU TIME: 4110.498965 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 70
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.741806 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.443852 s ] [ CPU TIME: 4110.694592 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9219692335485
.. >>>>> [ RES MEM : 2.741867 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.482124 s ] [ CPU TIME: 4115.596330 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 70
.. >>>>> [ RES MEM : 2.741867 GB ] [ VIRT MEM : 14.995308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.525399 s ] [ CPU TIME: 4121.133525 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.6050630360841751E-01
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.556654 0.979E-03 2.143055 0.382E-02 0.213962 0.285E-03 2.7713
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.213882212347093
-------
.. >>>>> [ RES MEM : 2.787895 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.305439 s ] [ CPU TIME: 4558.787176 s ] <<<<< ..
* Number of generators 2560
* Number of comb teeth 70
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.788010 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57.375724 s ] [ CPU TIME: 4567.780403 s ] <<<<< ..
* Number of selectors 2560
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.2834941410334164
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.92196923
# PT2 -0.63441033 0.00028685
# rPT2 -0.52262923 0.00023631
#
# E+PT2 -247.55637956 0.00028685
# E+rPT2 -247.44459846 0.00023631
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.788164018963242E-002
E = -246.921969233548
Variance = 2.14174432879923 +/- 1.222140711201620E-003
PT norm = 0.462474012618107 +/- 8.646537686945396E-005
PT2 = -0.634410327585359 +/- 2.868510396756799E-004
rPT2 = -0.522629231347496 +/- 2.363087923671287E-004
E+PT2 = -247.556379561134 +/- 2.868510396756799E-004
E+rPT2 = -247.444598464896 +/- 2.363087923671287E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.451893370609
Vee = 288.295354734095
Vecp = 0.000000000000000E+000
T = 246.712591833124
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5570 -247.59159219
-0.5825 -247.60272423
-0.6016 -247.61251066
-0.6169 -247.61399909
-0.6267 -247.61507731
-0.6346 -247.61376357
-0.6419 -247.61412780
=========== ===================
* Number of unique alpha determinants 1142
* Number of unique beta determinants 1143
.. >>>>> [ RES MEM : 2.791832 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.001148 s ] [ CPU TIME: 4647.364396 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 128
* Memory(Gb) 0.1331472396850586E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -246.9219692335 0.037882 0.242E-01
1 -246.9768044944 0.042388 0.151E-02
2 -246.9773605483 0.041259 0.343E-04
3 -246.9774027667 0.041577 0.718E-06
4 -246.9774038775 0.041577 0.205E-07
5 -246.9774039099 0.041577 0.474E-09
6 -246.9774039107 0.041577 0.115E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.795750 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.071766 s ] [ CPU TIME: 4656.377189 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.795925 GB ] [ VIRT MEM : 15.046150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.072057 s ] [ CPU TIME: 4656.419068 s ] <<<<< ..
* Energy of state 1 -246.9774039106653
* S^2 of state 1 0.4157703448432825E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.796169 GB ] [ VIRT MEM : 15.046391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.397676 s ] [ CPU TIME: 4696.016622 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.796169 GB ] [ VIRT MEM : 15.046391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.446174 s ] [ CPU TIME: 4702.223975 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* PT2 Energy denominator -246.9774039106653
.. >>>>> [ RES MEM : 2.796463 GB ] [ VIRT MEM : 15.046391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.487057 s ] [ CPU TIME: 4707.456523 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
.. >>>>> [ RES MEM : 2.796463 GB ] [ VIRT MEM : 15.046391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.532915 s ] [ CPU TIME: 4713.325807 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 128
* Memory (Gb) 0.1096140459179878
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.543713 0.119E-02 2.010176 0.505E-02 0.180346 0.456E-03 5.2061
27 -247.542864 0.155E-03 2.009624 0.107E-02 0.179922 0.278E-04 6.3248
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.179884908091745
-------
.. >>>>> [ RES MEM : 2.893528 GB ] [ VIRT MEM : 15.144287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.291803 s ] [ CPU TIME: 5690.410941 s ] <<<<< ..
* Number of generators 5120
* Number of comb teeth 86
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.893528 GB ] [ VIRT MEM : 15.144287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.337650 s ] [ CPU TIME: 5696.277799 s ] <<<<< ..
* Number of selectors 5120
* pt2_n_tasks_max 1
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.3536766057235398
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -246.97740391
# PT2 -0.56538943 0.00014227
# rPT2 -0.47919032 0.00012058
#
# E+PT2 -247.54279334 0.00014227
# E+rPT2 -247.45659423 0.00012058
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.157703448432825E-002
E = -246.977403910665
Variance = 2.00964492908832 +/- 9.863553446299955E-004
PT norm = 0.424128409908774 +/- 3.686882807612317E-005
PT2 = -0.565389426899973 +/- 1.422719179000639E-004
rPT2 = -0.479190320193509 +/- 1.205811828970366E-004
E+PT2 = -247.542793337565 +/- 1.422719179000639E-004
E+rPT2 = -247.456594230859 +/- 1.205811828970366E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.505685639082
Vee = 288.239507843556
Vecp = 0.000000000000000E+000
T = 246.766796315020
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5226 -247.58892386
-0.5570 -247.58998585
-0.5825 -247.59566357
-0.6016 -247.60214578
-0.6169 -247.60459484
-0.6267 -247.60631269
-0.6346 -247.60633681
=========== ===================
* Number of unique alpha determinants 1881
* Number of unique beta determinants 1879
.. >>>>> [ RES MEM : 2.894100 GB ] [ VIRT MEM : 15.144287 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.927782 s ] [ CPU TIME: 5771.405354 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 128
* Memory(Gb) 0.2436006814241409E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -246.9774039107 0.041577 0.268E-01
1 -247.0424064070 0.045592 0.882E-03
2 -247.0429710974 0.044670 0.225E-04
3 -247.0429997522 0.044802 0.633E-06
4 -247.0430007775 0.044780 0.188E-07
5 -247.0430008104 0.044778 0.521E-09
6 -247.0430008113 0.044778 0.159E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 2.901493 GB ] [ VIRT MEM : 15.154076 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.074232 s ] [ CPU TIME: 5790.081680 s ] <<<<< ..
.. >>>>> [ RES MEM : 2.899097 GB ] [ VIRT MEM : 15.149181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.074928 s ] [ CPU TIME: 5790.176534 s ] <<<<< ..
* Energy of state 1 -247.0430008113007
* S^2 of state 1 0.4477833658126034E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 2.900116 GB ] [ VIRT MEM : 15.149658 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.648855 s ] [ CPU TIME: 5860.132220 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 2.895226 GB ] [ VIRT MEM : 15.144764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.696661 s ] [ CPU TIME: 5866.251210 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* PT2 Energy denominator -247.0430008113007
.. >>>>> [ RES MEM : 2.894970 GB ] [ VIRT MEM : 15.140854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.738667 s ] [ CPU TIME: 5871.627990 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
.. >>>>> [ RES MEM : 2.891384 GB ] [ VIRT MEM : 15.136944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.782833 s ] [ CPU TIME: 5877.280961 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
* Number of tasks 10774
* Number of fragmented tasks 534
* Number of threads for PT2 128
* Memory (Gb) 0.2078953117132187
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.532555 0.513E-03 1.852863 0.492E-03 0.145197 0.224E-03 5.4418
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.145131319688697
-------
.. >>>>> [ RES MEM : 3.129963 GB ] [ VIRT MEM : 15.367908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.079363 s ] [ CPU TIME: 6656.660208 s ] <<<<< ..
* Number of generators 10240
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.129963 GB ] [ VIRT MEM : 15.367908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74.123246 s ] [ CPU TIME: 6662.276644 s ] <<<<< ..
* Number of selectors 10240
* pt2_n_tasks_max 2
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.4340188291320277
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.04300081
# PT2 -0.48952964 0.00025060
# rPT2 -0.42748777 0.00021884
#
# E+PT2 -247.53253045 0.00025060
# E+rPT2 -247.47048858 0.00021884
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.477833658126034E-002
E = -247.043000811301
Variance = 1.85313184439955 +/- 1.339643731290231E-003
PT norm = 0.380961047469025 +/- 1.237564544656035E-004
PT2 = -0.489529637638535 +/- 2.505964828813002E-004
rPT2 = -0.427487772993243 +/- 2.188364588171641E-004
E+PT2 = -247.532530448939 +/- 2.505964828813002E-004
E+rPT2 = -247.470488584294 +/- 2.188364588171641E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.469497065874
Vee = 288.121097196219
Vecp = 0.000000000000000E+000
T = 246.783421488513
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4792 -247.58537008
-0.5226 -247.58682529
-0.5570 -247.58794440
-0.5825 -247.59138934
-0.6016 -247.59570656
-0.6169 -247.59792683
-0.6267 -247.59958183
=========== ===================
* Number of unique alpha determinants 3123
* Number of unique beta determinants 3122
.. >>>>> [ RES MEM : 3.132404 GB ] [ VIRT MEM : 15.363998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 75.828471 s ] [ CPU TIME: 6775.803430 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 128
* Memory(Gb) 0.4522250592708588E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.0430008113 0.044778 0.272E-01
1 -247.1165254220 0.045793 0.115E-02
2 -247.1172275755 0.044438 0.347E-04
3 -247.1172722229 0.044684 0.847E-06
4 -247.1172735964 0.044685 0.209E-07
5 -247.1172736345 0.044684 0.642E-09
6 -247.1172736356 0.044684 0.231E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.147045 GB ] [ VIRT MEM : 15.390385 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.039476 s ] [ CPU TIME: 6802.749006 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.129951 GB ] [ VIRT MEM : 15.363998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.041932 s ] [ CPU TIME: 6803.066974 s ] <<<<< ..
* Energy of state 1 -247.1172736355563
* S^2 of state 1 0.4468437587995325E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.129715 GB ] [ VIRT MEM : 15.368862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.035015 s ] [ CPU TIME: 6908.371254 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.129715 GB ] [ VIRT MEM : 15.368862 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.079894 s ] [ CPU TIME: 6914.114273 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* PT2 Energy denominator -247.1172736355563
.. >>>>> [ RES MEM : 3.133400 GB ] [ VIRT MEM : 15.371151 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.125698 s ] [ CPU TIME: 6919.977400 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.129669 GB ] [ VIRT MEM : 15.367416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 77.170159 s ] [ CPU TIME: 6925.667020 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
* Number of tasks 22050
* Number of fragmented tasks 785
* Number of threads for PT2 128
* Memory (Gb) 0.4043906912207603
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.527166 0.134E-02 1.666040 0.111E-01 0.112344 0.143E-03 6.8642
18 -247.528084 0.431E-03 1.670775 0.286E-02 0.112563 0.954E-04 8.0749
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
0.112556306526250
-------
.. >>>>> [ RES MEM : 3.571915 GB ] [ VIRT MEM : 15.800774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.459600 s ] [ CPU TIME: 8074.708270 s ] <<<<< ..
* Number of generators 20480
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.571915 GB ] [ VIRT MEM : 15.800774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.505722 s ] [ CPU TIME: 8080.610959 s ] <<<<< ..
* Number of selectors 20480
* pt2_n_tasks_max 3
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.5213097846314885
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.11727364
# PT2 -0.41077385 0.00042429
# rPT2 -0.36921623 0.00038137
#
# E+PT2 -247.52804749 0.00042429
# E+rPT2 -247.48648987 0.00038137
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.468437587995325E-002
E = -247.117273635556
Variance = 1.67054742832412 +/- 2.771098811415346E-003
PT norm = 0.335494122938466 +/- 1.426869345973601E-004
PT2 = -0.410773850708382 +/- 4.242925991244847E-004
rPT2 = -0.369216234988543 +/- 3.813673039607848E-004
E+PT2 = -247.528047486265 +/- 4.242925991244847E-004
E+rPT2 = -247.486489870545 +/- 3.813673039607848E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.431699797112
Vee = 287.989463809524
Vecp = 0.000000000000000E+000
T = 246.802984782191
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4275 -247.58787615
-0.4792 -247.58682974
-0.5226 -247.58711707
-0.5570 -247.58766553
-0.5825 -247.58970917
-0.6016 -247.59251886
-0.6169 -247.59420360
=========== ===================
* Number of unique alpha determinants 5455
* Number of unique beta determinants 5455
.. >>>>> [ RES MEM : 3.574295 GB ] [ VIRT MEM : 15.800774 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.098865 s ] [ CPU TIME: 8155.361629 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 128
* Memory(Gb) 0.8614954352378845E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.1172736356 0.044684 0.262E-01
1 -247.1963524540 0.041576 0.122E-02
2 -247.1971537943 0.040183 0.367E-04
3 -247.1972070829 0.040272 0.749E-06
4 -247.1972085135 0.040255 0.217E-07
5 -247.1972085555 0.040252 0.707E-09
6 -247.1972085568 0.040251 0.261E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.601391 GB ] [ VIRT MEM : 15.854496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.561574 s ] [ CPU TIME: 8214.531086 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.586792 GB ] [ VIRT MEM : 15.822262 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.564030 s ] [ CPU TIME: 8214.849940 s ] <<<<< ..
* Energy of state 1 -247.1972085568220
* S^2 of state 1 0.4025125749216006E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.567787 GB ] [ VIRT MEM : 15.802681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.827841 s ] [ CPU TIME: 8354.370996 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.570404 GB ] [ VIRT MEM : 15.802681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.888578 s ] [ CPU TIME: 8362.142346 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* PT2 Energy denominator -247.1972085568220
.. >>>>> [ RES MEM : 3.572483 GB ] [ VIRT MEM : 15.806416 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.939671 s ] [ CPU TIME: 8368.680622 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.568748 GB ] [ VIRT MEM : 15.802681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 90.983969 s ] [ CPU TIME: 8374.351040 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
* Number of tasks 58898
* Number of fragmented tasks 14464
* Number of threads for PT2 128
* Memory (Gb) 0.7973814502358436
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.527523 0.182E-02 1.456864 0.783E-02 0.082996 0.547E-03 8.0763
14 -247.527743 0.813E-03 1.456584 0.373E-02 0.083124 0.244E-03 9.0807
15 -247.527688 0.758E-03 1.456577 0.347E-02 0.083097 0.229E-03 10.1360
19 -247.527463 0.605E-03 1.454512 0.317E-02 0.083073 0.169E-03 11.2459
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
8.307340328298053E-002
-------
.. >>>>> [ RES MEM : 4.119061 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.493744 s ] [ CPU TIME: 9916.905894 s ] <<<<< ..
* Number of generators 40960
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.119061 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.561596 s ] [ CPU TIME: 9925.590298 s ] <<<<< ..
* Number of selectors 40960
* pt2_n_tasks_max 5
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6125239802525164
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.19720856
# PT2 -0.33025405 0.00060466
# rPT2 -0.30492305 0.00055828
#
# E+PT2 -247.52746261 0.00060466
# E+rPT2 -247.50213161 0.00055828
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.025125749216006E-002
E = -247.197208556822
Variance = 1.45451213934273 +/- 3.170765045958928E-003
PT norm = 0.288224570921670 +/- 2.932283314069474E-004
PT2 = -0.330254050111031 +/- 6.046617143397087E-004
rPT2 = -0.304923054254655 +/- 5.582832267017875E-004
E+PT2 = -247.527462606933 +/- 6.046617143397087E-004
E+rPT2 = -247.502131611077 +/- 5.582832267017875E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.411953800719
Vee = 287.852403424966
Vecp = 0.000000000000000E+000
T = 246.840364249090
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3692 -247.57631564
-0.4275 -247.58108001
-0.4792 -247.58260961
-0.5226 -247.58371645
-0.5570 -247.58461224
-0.5825 -247.58625045
-0.6016 -247.58835923
=========== ===================
* Number of unique alpha determinants 9897
* Number of unique beta determinants 9897
.. >>>>> [ RES MEM : 4.125538 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104.246161 s ] [ CPU TIME: 10012.874558 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 128
* Memory(Gb) 0.1668383553624153
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.1972085568 0.040251 0.232E-01
1 -247.2752487139 0.030853 0.977E-03
2 -247.2760088092 0.029713 0.340E-04
3 -247.2760559003 0.029635 0.836E-06
4 -247.2760575880 0.029610 0.284E-07
5 -247.2760576401 0.029607 0.813E-09
6 -247.2760576418 0.029607 0.280E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.198078 GB ] [ VIRT MEM : 16.448128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.357916 s ] [ CPU TIME: 10155.046142 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.168758 GB ] [ VIRT MEM : 16.383667 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.361932 s ] [ CPU TIME: 10155.562263 s ] <<<<< ..
* Energy of state 1 -247.2760576417741
* S^2 of state 1 0.2960685931151631E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.124920 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.706521 s ] [ CPU TIME: 10262.765796 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.124920 GB ] [ VIRT MEM : 16.340694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.764028 s ] [ CPU TIME: 10270.127256 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* PT2 Energy denominator -247.2760576417741
.. >>>>> [ RES MEM : 4.138832 GB ] [ VIRT MEM : 16.354218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.818586 s ] [ CPU TIME: 10277.110609 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.138832 GB ] [ VIRT MEM : 16.354218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106.862620 s ] [ CPU TIME: 10282.740186 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
* Number of tasks 140016
* Number of fragmented tasks 24263
* Number of threads for PT2 128
* Memory (Gb) 1.583362968266010
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.532882 0.234E-02 1.236634 0.779E-02 0.058811 0.609E-03 9.0413
6 -247.532390 0.142E-02 1.232388 0.649E-02 0.058700 0.351E-03 10.4110
7 -247.532101 0.123E-02 1.231311 0.555E-02 0.058628 0.304E-03 11.9479
8 -247.531954 0.107E-02 1.231015 0.479E-02 0.058564 0.270E-03 13.5264
9 -247.532300 0.996E-03 1.233880 0.530E-02 0.058601 0.233E-03 14.9576
10 -247.532491 0.909E-03 1.235595 0.504E-02 0.058614 0.208E-03 15.9823
11 -247.532367 0.830E-03 1.234666 0.464E-02 0.058605 0.188E-03 17.1277
12 -247.532468 0.763E-03 1.235123 0.426E-02 0.058628 0.173E-03 18.5877
13 -247.532802 0.779E-03 1.237035 0.437E-02 0.058686 0.169E-03 19.7726
14 -247.533017 0.752E-03 1.237341 0.405E-02 0.058764 0.175E-03 21.3388
15 -247.533072 0.702E-03 1.237177 0.377E-02 0.058790 0.165E-03 22.8001
17 -247.533102 0.641E-03 1.237576 0.367E-02 0.058798 0.145E-03 24.1183
18 -247.532811 0.672E-03 1.235561 0.402E-02 0.058755 0.143E-03 25.2947
19 -247.532760 0.637E-03 1.235569 0.379E-02 0.058739 0.136E-03 26.9483
20 -247.532730 0.502E-03 1.235783 0.313E-02 0.058709 0.123E-03 28.1601
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
5.870846427085157E-002
-------
.. >>>>> [ RES MEM : 5.209763 GB ] [ VIRT MEM : 17.428154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.582115 s ] [ CPU TIME: 13998.325018 s ] <<<<< ..
* Number of generators 81920
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.209763 GB ] [ VIRT MEM : 17.428154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 136.628773 s ] [ CPU TIME: 14004.296323 s ] <<<<< ..
* Number of selectors 81920
* pt2_n_tasks_max 9
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.6982163719673984
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.27605764
# PT2 -0.25665310 0.00047745
# rPT2 -0.24242094 0.00045098
#
# E+PT2 -247.53271074 0.00047745
# E+rPT2 -247.51847858 0.00045098
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 2.960685931151631E-002
E = -247.276057641774
Variance = 1.23562466405865 +/- 2.981604585239022E-003
PT norm = 0.242298296054371 +/- 2.413678454587152E-004
PT2 = -0.256653101081897 +/- 4.774543049994095E-004
rPT2 = -0.242420939988100 +/- 4.509780748076285E-004
E+PT2 = -247.532710742856 +/- 4.774543049994095E-004
E+rPT2 = -247.518478581762 +/- 4.509780748076285E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.489023534380
Vee = 287.777506477081
Vecp = 0.000000000000000E+000
T = 246.913481845683
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3049 -247.58188200
-0.3692 -247.57943208
-0.4275 -247.58093539
-0.4792 -247.58183874
-0.5226 -247.58264370
-0.5570 -247.58335286
-0.5825 -247.58454634
=========== ===================
* Number of unique alpha determinants 19779
* Number of unique beta determinants 19780
.. >>>>> [ RES MEM : 5.222610 GB ] [ VIRT MEM : 17.425304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 138.752922 s ] [ CPU TIME: 14228.511267 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 128
* Memory(Gb) 0.3334596641361713
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.2760576418 0.029607 0.181E-01
1 -247.3438907736 0.017156 0.672E-03
2 -247.3445053402 0.016500 0.286E-04
3 -247.3445472530 0.016417 0.765E-06
4 -247.3445489083 0.016392 0.240E-07
5 -247.3445489588 0.016389 0.748E-09
6 -247.3445489604 0.016389 0.213E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.349689 GB ] [ VIRT MEM : 17.640160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.632505 s ] [ CPU TIME: 14940.614976 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.213142 GB ] [ VIRT MEM : 17.425304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.646558 s ] [ CPU TIME: 14942.428841 s ] <<<<< ..
* Energy of state 1 -247.3445489604101
* S^2 of state 1 0.1638871158102234E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.208294 GB ] [ VIRT MEM : 17.425304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.258619 s ] [ CPU TIME: 15047.710213 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.208504 GB ] [ VIRT MEM : 17.425304 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.352291 s ] [ CPU TIME: 15059.697987 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* PT2 Energy denominator -247.3445489604101
.. >>>>> [ RES MEM : 5.231152 GB ] [ VIRT MEM : 17.446796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.419898 s ] [ CPU TIME: 15068.352540 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.231152 GB ] [ VIRT MEM : 17.446796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 146.464617 s ] [ CPU TIME: 15074.075079 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
* Number of tasks 302311
* Number of fragmented tasks 37265
* Number of threads for PT2 128
* Memory (Gb) 3.155326004326343
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.542098 0.192E-02 1.059000 0.107E-01 0.040510 0.705E-03 9.4323
15 -247.541663 0.870E-03 1.040832 0.582E-02 0.040859 0.201E-03 11.6564
19 -247.541059 0.771E-03 1.036734 0.502E-02 0.040751 0.178E-03 12.9360
22 -247.540695 0.665E-03 1.032926 0.465E-02 0.040752 0.144E-03 14.3990
25 -247.540312 0.627E-03 1.031035 0.425E-02 0.040671 0.135E-03 15.9763
27 -247.540168 0.611E-03 1.030127 0.400E-02 0.040647 0.134E-03 17.0045
29 -247.540292 0.635E-03 1.030065 0.438E-02 0.040702 0.133E-03 18.1002
30 -247.540292 0.613E-03 1.030368 0.425E-02 0.040690 0.129E-03 19.5442
33 -247.540102 0.571E-03 1.029498 0.389E-02 0.040648 0.122E-03 20.5806
34 -247.539990 0.565E-03 1.028574 0.388E-02 0.040638 0.119E-03 22.0553
37 -247.540041 0.497E-03 1.029054 0.364E-02 0.040646 0.983E-04 23.6141
41 -247.540340 0.500E-03 1.030154 0.362E-02 0.040731 0.996E-04 24.9197
44 -247.540429 0.473E-03 1.030773 0.340E-02 0.040746 0.948E-04 26.2744
47 -247.540636 0.419E-03 1.032228 0.319E-02 0.040774 0.812E-04 27.3596
50 -247.540639 0.401E-03 1.032538 0.303E-02 0.040761 0.786E-04 29.6568
54 -247.540596 0.378E-03 1.032075 0.289E-02 0.040759 0.741E-04 32.4440
63 -247.540663 0.335E-03 1.032414 0.263E-02 0.040776 0.641E-04 33.5490
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
4.077049544932999E-002
-------
.. >>>>> [ RES MEM : 6.401619 GB ] [ VIRT MEM : 18.874008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.803949 s ] [ CPU TIME: 19447.804850 s ] <<<<< ..
* Number of generators 163840
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.401619 GB ] [ VIRT MEM : 18.874008 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.848843 s ] [ CPU TIME: 19453.550779 s ] <<<<< ..
* Number of selectors 163840
* pt2_n_tasks_max 17
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.7695851866198713
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.34454896
# PT2 -0.19611497 0.00033013
# rPT2 -0.18843248 0.00031720
#
# E+PT2 -247.54066393 0.00033013
# E+rPT2 -247.53298144 0.00031720
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 1.638871158102234E-002
E = -247.344548960410
Variance = 1.03255824705962 +/- 2.589033139086544E-003
PT norm = 0.201917050912819 +/- 1.567712256510333E-004
PT2 = -0.196114967971839 +/- 3.301326297402811E-004
rPT2 = -0.188432482309341 +/- 3.172002196293559E-004
E+PT2 = -247.540663928382 +/- 3.301326297402811E-004
E+rPT2 = -247.532981442719 +/- 3.172002196293559E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.574326269775
Vee = 287.732390237716
Vecp = 0.000000000000000E+000
T = 246.975409501808
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2424 -247.58359986
-0.3049 -247.58279398
-0.3692 -247.58113240
-0.4275 -247.58161965
-0.4792 -247.58206639
-0.5226 -247.58256486
-0.5570 -247.58305432
=========== ===================
* Number of unique alpha determinants 43228
* Number of unique beta determinants 43229
.. >>>>> [ RES MEM : 4.830643 GB ] [ VIRT MEM : 17.047188 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 184.607317 s ] [ CPU TIME: 19773.270888 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 128
* Memory(Gb) 0.6860341057181358
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.3445489604 0.016389 0.110E-01
1 -247.3895372129 0.005330 0.263E-03
2 -247.3898732353 0.005109 0.111E-04
3 -247.3898895682 0.005073 0.370E-06
4 -247.3898904115 0.005064 0.170E-07
5 -247.3898904444 0.005062 0.607E-09
6 -247.3898904458 0.005062 0.198E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.914917 GB ] [ VIRT MEM : 17.289787 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.134064 s ] [ CPU TIME: 20936.836271 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.641495 GB ] [ VIRT MEM : 16.860088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194.157584 s ] [ CPU TIME: 20939.845659 s ] <<<<< ..
* Energy of state 1 -247.3898904457704
* S^2 of state 1 0.5062244458205931E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.636936 GB ] [ VIRT MEM : 16.860088 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.850755 s ] [ CPU TIME: 21069.173893 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.632027 GB ] [ VIRT MEM : 16.850334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 196.994846 s ] [ CPU TIME: 21087.614735 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* PT2 Energy denominator -247.3898904457704
.. >>>>> [ RES MEM : 4.680649 GB ] [ VIRT MEM : 16.895279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.099607 s ] [ CPU TIME: 21101.021677 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.680649 GB ] [ VIRT MEM : 16.895279 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 197.145083 s ] [ CPU TIME: 21106.842911 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
* Number of tasks 590696
* Number of fragmented tasks 49248
* Number of threads for PT2 128
* Memory (Gb) 6.299252076447010
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.547497 0.127E-02 0.897465 0.104E-01 0.030041 0.185E-03 11.6098
7 -247.545650 0.100E-02 0.878631 0.105E-01 0.029968 0.131E-03 13.6543
8 -247.545582 0.865E-03 0.879367 0.906E-02 0.029923 0.122E-03 15.0863
9 -247.545398 0.763E-03 0.879346 0.785E-02 0.029854 0.124E-03 16.9943
10 -247.545394 0.680E-03 0.879592 0.700E-02 0.029844 0.111E-03 18.2041
12 -247.545745 0.613E-03 0.882303 0.606E-02 0.029894 0.991E-04 20.6931
13 -247.545714 0.563E-03 0.881299 0.565E-02 0.029908 0.921E-04 22.2655
14 -247.545446 0.588E-03 0.878711 0.585E-02 0.029894 0.862E-04 23.7434
15 -247.545328 0.560E-03 0.878461 0.545E-02 0.029861 0.870E-04 25.8675
18 -247.545275 0.536E-03 0.880150 0.507E-02 0.029797 0.917E-04 28.2073
19 -247.545106 0.535E-03 0.879156 0.490E-02 0.029766 0.924E-04 29.8045
20 -247.545248 0.527E-03 0.880223 0.477E-02 0.029785 0.899E-04 31.7394
22 -247.545268 0.490E-03 0.882006 0.451E-02 0.029732 0.855E-04 33.9670
24 -247.545403 0.496E-03 0.882455 0.434E-02 0.029759 0.836E-04 35.6994
25 -247.545414 0.476E-03 0.882759 0.417E-02 0.029749 0.807E-04 37.2808
27 -247.545370 0.442E-03 0.882033 0.391E-02 0.029753 0.749E-04 39.0867
28 -247.545538 0.458E-03 0.882775 0.384E-02 0.029792 0.818E-04 40.8643
29 -247.545562 0.443E-03 0.882499 0.372E-02 0.029811 0.812E-04 43.2330
31 -247.545771 0.454E-03 0.884161 0.370E-02 0.029837 0.808E-04 44.6994
32 -247.545676 0.450E-03 0.883672 0.362E-02 0.029819 0.802E-04 46.7826
34 -247.545895 0.459E-03 0.884736 0.356E-02 0.029873 0.854E-04 49.1146
36 -247.546004 0.443E-03 0.885173 0.338E-02 0.029906 0.845E-04 51.5789
38 -247.546398 0.453E-03 0.887398 0.353E-02 0.029990 0.786E-04 53.3255
39 -247.546283 0.456E-03 0.886317 0.361E-02 0.029983 0.768E-04 54.4670
41 -247.546584 0.485E-03 0.888409 0.374E-02 0.030032 0.853E-04 56.3488
42 -247.546658 0.479E-03 0.888926 0.368E-02 0.030042 0.839E-04 57.4921
43 -247.546673 0.468E-03 0.888947 0.360E-02 0.030044 0.820E-04 59.0122
45 -247.546779 0.464E-03 0.889161 0.349E-02 0.030080 0.854E-04 60.5761
47 -247.546906 0.463E-03 0.889967 0.340E-02 0.030103 0.874E-04 62.3510
49 -247.546910 0.447E-03 0.890377 0.325E-02 0.030091 0.830E-04 64.7544
51 -247.547054 0.450E-03 0.891274 0.327E-02 0.030120 0.830E-04 66.3521
53 -247.546976 0.439E-03 0.890613 0.318E-02 0.030113 0.808E-04 67.9828
55 -247.546935 0.425E-03 0.889688 0.314E-02 0.030122 0.782E-04 70.0218
58 -247.546918 0.411E-03 0.889539 0.305E-02 0.030116 0.753E-04 71.7672
60 -247.547121 0.412E-03 0.890127 0.302E-02 0.030179 0.753E-04 73.9841
63 -247.546971 0.407E-03 0.889049 0.296E-02 0.030158 0.747E-04 75.6686
67 -247.547031 0.389E-03 0.890068 0.289E-02 0.030148 0.712E-04 77.1799
69 -247.547073 0.382E-03 0.890245 0.284E-02 0.030154 0.693E-04 79.2870
70 -247.547117 0.379E-03 0.890320 0.280E-02 0.030167 0.695E-04 80.8450
74 -247.546990 0.349E-03 0.889086 0.266E-02 0.030157 0.595E-04 83.4069
77 -247.546945 0.340E-03 0.888993 0.259E-02 0.030144 0.584E-04 86.2537
78 -247.546925 0.336E-03 0.888845 0.256E-02 0.030142 0.576E-04 88.7428
82 -247.547006 0.323E-03 0.889717 0.251E-02 0.030146 0.549E-04 90.6374
86 -247.547090 0.314E-03 0.890645 0.245E-02 0.030151 0.533E-04 93.3446
87 -247.547100 0.310E-03 0.890680 0.243E-02 0.030155 0.528E-04 94.7980
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
3.014893884232933E-002
-------
.. >>>>> [ RES MEM : 5.225983 GB ] [ VIRT MEM : 17.453949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.111194 s ] [ CPU TIME: 33381.456346 s ] <<<<< ..
* Number of generators 327680
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.225983 GB ] [ VIRT MEM : 17.453949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 295.182681 s ] [ CPU TIME: 33390.605683 s ] <<<<< ..
* Number of selectors 327680
* pt2_n_tasks_max 33
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8155466160881489
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.38989045
# PT2 -0.15719990 0.00030067
# rPT2 -0.15259919 0.00029187
#
# E+PT2 -247.54709034 0.00030067
# E+rPT2 -247.54248964 0.00029187
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 5.062244458205931E-003
E = -247.389890445770
Variance = 0.890750934863481 +/- 2.347161240485405E-003
PT norm = 0.173634497846279 +/- 1.479519657897161E-004
PT2 = -0.157199898309216 +/- 3.006684975080740E-004
rPT2 = -0.152599194526062 +/- 2.918689581391620E-004
E+PT2 = -247.547090344080 +/- 3.006684975080740E-004
E+rPT2 = -247.542489640296 +/- 2.918689581391620E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.633168997885
Vee = 287.703531271603
Vecp = 0.000000000000000E+000
T = 247.017769710670
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1884 -247.58298113
-0.2424 -247.58332623
-0.3049 -247.58292843
-0.3692 -247.58178101
-0.4275 -247.58198587
-0.4792 -247.58224729
-0.5226 -247.58258792
=========== ===================
* Number of unique alpha determinants 87551
* Number of unique beta determinants 87542
.. >>>>> [ RES MEM : 4.976147 GB ] [ VIRT MEM : 17.058052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.089484 s ] [ CPU TIME: 33860.641393 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 128
* Memory(Gb) 1.377661734819412
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.3898904458 0.005062 0.451E-02
1 -247.4082877266 0.001934 0.158E-03
2 -247.4085907162 0.002031 0.106E-04
3 -247.4086198735 0.002132 0.874E-06
4 -247.4086218127 0.002152 0.531E-07
5 -247.4086219357 0.002154 0.426E-08
6 -247.4086219449 0.002154 0.258E-09
7 -247.4086219455 0.002154 0.155E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.620491 GB ] [ VIRT MEM : 17.995308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 320.055645 s ] [ CPU TIME: 36444.312110 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.044285 GB ] [ VIRT MEM : 17.135921 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 320.105910 s ] [ CPU TIME: 36450.746695 s ] <<<<< ..
* Energy of state 1 -247.4086219455184
* S^2 of state 1 0.2154279825734969E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.030193 GB ] [ VIRT MEM : 17.133743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 326.767682 s ] [ CPU TIME: 36613.979120 s ] <<<<< ..
* Number of generators 655359
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.918945 GB ] [ VIRT MEM : 16.998859 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327.002990 s ] [ CPU TIME: 36644.097450 s ] <<<<< ..
* Number of selectors 655359
* pt2_n_tasks_max 66
* PT2 Energy denominator -247.4086219455184
.. >>>>> [ RES MEM : 5.032993 GB ] [ VIRT MEM : 17.106297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327.206343 s ] [ CPU TIME: 36670.123633 s ] <<<<< ..
* Number of generators 655359
* Number of comb teeth 100
.. >>>>> [ RES MEM : 5.032993 GB ] [ VIRT MEM : 17.106297 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 327.253341 s ] [ CPU TIME: 36676.137685 s ] <<<<< ..
* Number of selectors 655359
* pt2_n_tasks_max 66
* Number of tasks 1184442
* Number of fragmented tasks 55275
* Number of threads for PT2 128
* Memory (Gb) 12.58717050377279
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.548782 0.123E-02 0.820196 0.145E-02 0.025823 0.422E-03 25.1760
4 -247.547823 0.132E-02 0.812341 0.839E-02 0.025736 0.291E-03 30.2235
5 -247.547931 0.101E-02 0.815981 0.744E-02 0.025658 0.235E-03 35.7798
6 -247.548520 0.102E-02 0.815707 0.600E-02 0.025883 0.304E-03 39.3787
7 -247.548171 0.930E-03 0.814863 0.510E-02 0.025816 0.264E-03 45.2435
8 -247.549004 0.118E-02 0.820834 0.759E-02 0.025918 0.251E-03 53.3064
9 -247.548488 0.114E-02 0.818208 0.692E-02 0.025802 0.253E-03 58.3103
10 -247.548559 0.102E-02 0.819905 0.641E-02 0.025766 0.229E-03 61.6819
11 -247.548617 0.918E-03 0.822063 0.619E-02 0.025738 0.208E-03 67.3417
12 -247.549087 0.964E-03 0.825769 0.679E-02 0.025785 0.196E-03 72.6286
13 -247.549179 0.890E-03 0.825570 0.624E-02 0.025822 0.184E-03 76.2337
14 -247.549608 0.931E-03 0.828054 0.630E-02 0.025893 0.184E-03 83.2748
15 -247.549572 0.867E-03 0.827600 0.588E-02 0.025899 0.172E-03 89.3596
17 -247.549548 0.771E-03 0.828192 0.520E-02 0.025867 0.154E-03 91.3258
18 -247.549424 0.737E-03 0.827089 0.503E-02 0.025850 0.146E-03 97.9317
19 -247.549448 0.697E-03 0.827563 0.477E-02 0.025835 0.139E-03 103.9518
20 -247.549631 0.686E-03 0.829241 0.484E-02 0.025872 0.137E-03 108.4402
21 -247.549675 0.648E-03 0.828372 0.441E-02 0.025911 0.135E-03 111.5167
22 -247.549579 0.625E-03 0.826977 0.443E-02 0.025922 0.129E-03 116.8798
23 -247.549397 0.625E-03 0.825807 0.439E-02 0.025883 0.129E-03 120.9023
24 -247.549275 0.611E-03 0.824687 0.435E-02 0.025875 0.124E-03 125.4803
25 -247.549190 0.592E-03 0.823544 0.433E-02 0.025874 0.119E-03 130.3012
26 -247.549191 0.568E-03 0.823440 0.416E-02 0.025871 0.114E-03 134.0266
27 -247.549219 0.547E-03 0.823579 0.400E-02 0.025877 0.110E-03 138.5095
28 -247.549223 0.527E-03 0.823329 0.387E-02 0.025883 0.106E-03 143.4856
29 -247.549290 0.513E-03 0.823842 0.376E-02 0.025894 0.103E-03 150.2547
30 -247.549393 0.506E-03 0.824710 0.374E-02 0.025900 0.996E-04 154.1515
31 -247.549536 0.510E-03 0.825255 0.366E-02 0.025929 0.101E-03 158.2588
32 -247.549541 0.494E-03 0.825012 0.355E-02 0.025939 0.981E-04 163.1339
33 -247.549493 0.481E-03 0.824354 0.350E-02 0.025942 0.951E-04 168.9490
34 -247.549466 0.467E-03 0.823871 0.343E-02 0.025944 0.923E-04 173.8416
35 -247.549411 0.457E-03 0.823627 0.334E-02 0.025934 0.902E-04 177.5536
36 -247.549345 0.449E-03 0.823430 0.325E-02 0.025914 0.899E-04 184.6375
37 -247.549457 0.451E-03 0.824675 0.340E-02 0.025917 0.875E-04 187.2044
39 -247.549271 0.416E-03 0.823351 0.324E-02 0.025883 0.774E-04 192.9372
40 -247.549271 0.405E-03 0.823716 0.318E-02 0.025873 0.761E-04 196.3168
41 -247.549241 0.397E-03 0.823399 0.312E-02 0.025870 0.743E-04 201.8548
42 -247.549132 0.402E-03 0.822788 0.311E-02 0.025847 0.762E-04 204.8685
43 -247.549146 0.393E-03 0.822471 0.305E-02 0.025861 0.757E-04 211.5201
44 -247.549136 0.384E-03 0.822625 0.298E-02 0.025852 0.745E-04 217.5900
45 -247.549152 0.376E-03 0.822405 0.292E-02 0.025865 0.740E-04 219.6203
47 -247.549277 0.373E-03 0.823310 0.287E-02 0.025878 0.723E-04 226.9148
48 -247.549274 0.366E-03 0.823338 0.281E-02 0.025873 0.710E-04 228.3004
49 -247.549301 0.364E-03 0.823729 0.271E-02 0.025869 0.715E-04 233.1769
50 -247.549391 0.368E-03 0.824322 0.273E-02 0.025885 0.718E-04 242.9052
52 -247.549412 0.354E-03 0.824070 0.263E-02 0.025898 0.698E-04 245.2121
53 -247.549342 0.354E-03 0.823574 0.262E-02 0.025887 0.694E-04 247.6828
54 -247.549389 0.351E-03 0.823692 0.258E-02 0.025900 0.692E-04 252.0631
55 -247.549390 0.344E-03 0.823659 0.253E-02 0.025901 0.680E-04 255.1277
56 -247.549394 0.338E-03 0.823401 0.250E-02 0.025908 0.671E-04 257.3781
57 -247.549341 0.336E-03 0.823080 0.247E-02 0.025900 0.663E-04 259.0822
58 -247.549275 0.337E-03 0.822470 0.251E-02 0.025896 0.653E-04 263.4641
59 -247.549262 0.331E-03 0.822426 0.246E-02 0.025892 0.643E-04 267.0349
60 -247.549508 0.339E-03 0.823846 0.245E-02 0.025936 0.650E-04 269.4232
61 -247.549463 0.337E-03 0.823292 0.248E-02 0.025937 0.639E-04 270.9534
62 -247.549584 0.353E-03 0.823852 0.250E-02 0.025963 0.680E-04 273.9714
63 -247.549620 0.349E-03 0.824307 0.250E-02 0.025963 0.669E-04 281.2450
65 -247.549676 0.341E-03 0.824386 0.244E-02 0.025978 0.659E-04 283.4439
67 -247.549708 0.331E-03 0.824756 0.239E-02 0.025980 0.645E-04 285.3110
68 -247.549743 0.328E-03 0.824956 0.236E-02 0.025984 0.637E-04 289.9843
69 -247.549709 0.325E-03 0.824669 0.235E-02 0.025978 0.630E-04 295.2965
71 -247.549740 0.324E-03 0.824936 0.233E-02 0.025980 0.621E-04 299.5525
73 -247.549623 0.309E-03 0.824014 0.232E-02 0.025966 0.568E-04 302.5284
74 -247.549646 0.306E-03 0.824384 0.232E-02 0.025966 0.560E-04 308.8812
76 -247.549671 0.299E-03 0.824658 0.233E-02 0.025970 0.547E-04 311.8737
77 -247.549707 0.298E-03 0.824780 0.230E-02 0.025978 0.546E-04 317.4843
78 -247.549782 0.303E-03 0.825204 0.231E-02 0.025991 0.555E-04 322.3760
80 -247.549741 0.297E-03 0.824694 0.229E-02 0.025990 0.541E-04 326.4484
81 -247.549705 0.296E-03 0.824453 0.227E-02 0.025987 0.536E-04 329.2972
82 -247.549711 0.292E-03 0.824568 0.225E-02 0.025985 0.529E-04 334.1901
84 -247.549766 0.290E-03 0.824942 0.223E-02 0.025995 0.524E-04 339.4735
85 -247.549797 0.288E-03 0.825421 0.226E-02 0.025993 0.518E-04 342.4193
86 -247.549755 0.288E-03 0.824921 0.229E-02 0.025993 0.512E-04 346.9530
87 -247.549800 0.288E-03 0.825137 0.227E-02 0.026002 0.514E-04 353.3193
89 -247.549747 0.289E-03 0.824379 0.219E-02 0.026015 0.521E-04 357.4196
91 -247.549758 0.289E-03 0.824380 0.219E-02 0.026017 0.515E-04 360.9946
92 -247.549771 0.286E-03 0.824470 0.217E-02 0.026018 0.509E-04 368.6416
93 -247.549781 0.283E-03 0.824679 0.216E-02 0.026016 0.504E-04 372.4738
95 -247.549773 0.282E-03 0.824588 0.214E-02 0.026014 0.499E-04 374.7951
96 -247.549746 0.280E-03 0.824345 0.213E-02 0.026013 0.494E-04 377.1944
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.601600011698508E-002
-------
.. >>>>> [ RES MEM : 3.771126 GB ] [ VIRT MEM : 15.957069 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 710.042890 s ] [ CPU TIME: 85041.082271 s ] <<<<< ..
* Number of generators 655359
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.742462 GB ] [ VIRT MEM : 15.892597 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 710.124755 s ] [ CPU TIME: 85051.561424 s ] <<<<< ..
* Number of selectors 655359
* pt2_n_tasks_max 66
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8344263543449583
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.40862195
# PT2 -0.14117718 0.00028254
# rPT2 -0.13759744 0.00027537
#
# E+PT2 -247.54979912 0.00028254
# E+rPT2 -247.54621939 0.00027537
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.154279825734969E-003
E = -247.408621945518
Variance = 0.824904845719709 +/- 2.180996950706694E-003
PT norm = 0.161294761591891 +/- 1.517019654705873E-004
PT2 = -0.141177176779910 +/- 2.825380109489442E-004
rPT2 = -0.137597441720025 +/- 2.753738839518385E-004
E+PT2 = -247.549799122298 +/- 2.825380109489442E-004
E+rPT2 = -247.546219387238 +/- 2.753738839518385E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.656444929764
Vee = 287.684811949129
Vecp = 0.000000000000000E+000
T = 247.041033465275
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1526 -247.58042897
-0.1884 -247.58225367
-0.2424 -247.58288279
-0.3049 -247.58273014
-0.3692 -247.58188164
-0.4275 -247.58202547
-0.4792 -247.58222811
=========== ===================
* Number of unique alpha determinants 142927
* Number of unique beta determinants 142815
.. >>>>> [ RES MEM : 3.636055 GB ] [ VIRT MEM : 15.856766 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 718.203448 s ] [ CPU TIME: 85941.758334 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 128
* Memory(Gb) 2.586295455694199
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4086219455 0.002154 0.215E-02
1 -247.4174442232 0.002388 0.211E-03
2 -247.4178414063 0.002655 0.240E-04
3 -247.4179100793 0.002770 0.242E-05
4 -247.4179156095 0.002808 0.219E-06
5 -247.4179161659 0.002815 0.221E-07
6 -247.4179162182 0.002818 0.212E-08
7 -247.4179162231 0.002819 0.223E-09
8 -247.4179162237 0.002819 0.181E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.171829 GB ] [ VIRT MEM : 17.920292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.811416 s ] [ CPU TIME: 91301.289551 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.960857 GB ] [ VIRT MEM : 16.201530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 762.926113 s ] [ CPU TIME: 91315.971704 s ] <<<<< ..
* Energy of state 1 -247.4179162236543
* S^2 of state 1 0.2819456845543181E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 3.638931 GB ] [ VIRT MEM : 15.864552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 769.555616 s ] [ CPU TIME: 91484.979217 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.588200 GB ] [ VIRT MEM : 15.770309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 769.965622 s ] [ CPU TIME: 91537.458796 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* PT2 Energy denominator -247.4179162236543
.. >>>>> [ RES MEM : 3.663525 GB ] [ VIRT MEM : 15.775143 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 770.416372 s ] [ CPU TIME: 91595.152777 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
.. >>>>> [ RES MEM : 3.673344 GB ] [ VIRT MEM : 15.785889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 770.469583 s ] [ CPU TIME: 91601.965193 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
* Number of tasks 2201375
* Number of fragmented tasks 59094
* Number of threads for PT2 128
* Memory (Gb) 25.16300739295781
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.553462 0.266E-02 0.803983 0.265E-01 0.024454 0.278E-03 90.7963
4 -247.553835 0.183E-02 0.808835 0.186E-01 0.024456 0.187E-03 116.1609
5 -247.553816 0.141E-02 0.812210 0.146E-01 0.024357 0.180E-03 141.3392
6 -247.553400 0.121E-02 0.809925 0.120E-01 0.024262 0.176E-03 164.5053
7 -247.553274 0.103E-02 0.808688 0.101E-01 0.024252 0.148E-03 188.9349
8 -247.553254 0.883E-03 0.809500 0.873E-02 0.024228 0.130E-03 211.5180
9 -247.553488 0.812E-03 0.809610 0.767E-02 0.024309 0.141E-03 235.4957
10 -247.553469 0.747E-03 0.808966 0.698E-02 0.024322 0.125E-03 250.7273
11 -247.553499 0.675E-03 0.810201 0.642E-02 0.024282 0.120E-03 268.4409
12 -247.553258 0.663E-03 0.809160 0.595E-02 0.024226 0.124E-03 292.4077
13 -247.552909 0.705E-03 0.807524 0.571E-02 0.024153 0.136E-03 312.5264
14 -247.553020 0.662E-03 0.807530 0.528E-02 0.024195 0.133E-03 335.6810
15 -247.552897 0.628E-03 0.807276 0.491E-02 0.024165 0.127E-03 358.0452
16 -247.553020 0.600E-03 0.806816 0.461E-02 0.024219 0.130E-03 359.4026
17 -247.552755 0.624E-03 0.804019 0.518E-02 0.024206 0.123E-03 373.1090
18 -247.552968 0.626E-03 0.805762 0.519E-02 0.024228 0.118E-03 396.1701
19 -247.552885 0.597E-03 0.804578 0.505E-02 0.024237 0.112E-03 420.1097
20 -247.552750 0.583E-03 0.803520 0.490E-02 0.024218 0.108E-03 444.3339
21 -247.552606 0.539E-03 0.803173 0.468E-02 0.024172 0.994E-04 449.7405
22 -247.552723 0.527E-03 0.803483 0.447E-02 0.024198 0.983E-04 468.4231
23 -247.552756 0.504E-03 0.803405 0.427E-02 0.024214 0.953E-04 485.3610
24 -247.552820 0.487E-03 0.803625 0.409E-02 0.024223 0.917E-04 506.0583
25 -247.552811 0.467E-03 0.803098 0.396E-02 0.024234 0.886E-04 521.8679
26 -247.552905 0.458E-03 0.804276 0.398E-02 0.024234 0.851E-04 536.0837
27 -247.553138 0.500E-03 0.805544 0.404E-02 0.024281 0.946E-04 558.1087
28 -247.553027 0.494E-03 0.804803 0.396E-02 0.024263 0.929E-04 581.0952
29 -247.552896 0.495E-03 0.803806 0.395E-02 0.024246 0.913E-04 600.5427
30 -247.552878 0.478E-03 0.803594 0.382E-02 0.024249 0.882E-04 622.0402
31 -247.552927 0.465E-03 0.803652 0.370E-02 0.024267 0.872E-04 638.5749
32 -247.552944 0.450E-03 0.803658 0.358E-02 0.024274 0.847E-04 660.1729
33 -247.552894 0.439E-03 0.803077 0.352E-02 0.024273 0.821E-04 674.9465
34 -247.552932 0.426E-03 0.803535 0.343E-02 0.024272 0.786E-04 697.6823
35 -247.552840 0.424E-03 0.802585 0.346E-02 0.024271 0.763E-04 713.5378
36 -247.552773 0.417E-03 0.801749 0.347E-02 0.024271 0.742E-04 729.9978
37 -247.552874 0.418E-03 0.802205 0.341E-02 0.024292 0.750E-04 744.7712
38 -247.552866 0.407E-03 0.802322 0.332E-02 0.024287 0.731E-04 752.4430
39 -247.553107 0.465E-03 0.803593 0.347E-02 0.024334 0.852E-04 767.3131
40 -247.553108 0.453E-03 0.803550 0.339E-02 0.024333 0.830E-04 781.7879
41 -247.553189 0.449E-03 0.804392 0.341E-02 0.024336 0.810E-04 803.5812
42 -247.553065 0.455E-03 0.803633 0.341E-02 0.024319 0.808E-04 823.8334
43 -247.553134 0.450E-03 0.803739 0.333E-02 0.024340 0.816E-04 847.3505
44 -247.553162 0.440E-03 0.804225 0.329E-02 0.024338 0.798E-04 851.3381
45 -247.553239 0.437E-03 0.804888 0.329E-02 0.024346 0.784E-04 867.1081
46 -247.553320 0.436E-03 0.805207 0.323E-02 0.024365 0.792E-04 872.1392
47 -247.553273 0.429E-03 0.804872 0.318E-02 0.024360 0.777E-04 893.5528
48 -247.553339 0.421E-03 0.805529 0.312E-02 0.024364 0.760E-04 903.6300
49 -247.553354 0.412E-03 0.805771 0.306E-02 0.024360 0.745E-04 919.8628
50 -247.553350 0.404E-03 0.805595 0.301E-02 0.024364 0.731E-04 937.4444
51 -247.553145 0.446E-03 0.804156 0.328E-02 0.024334 0.776E-04 951.6057
52 -247.553205 0.442E-03 0.805022 0.333E-02 0.024332 0.761E-04 966.7505
53 -247.553086 0.449E-03 0.804198 0.337E-02 0.024315 0.764E-04 973.5329
54 -247.553040 0.443E-03 0.803972 0.332E-02 0.024307 0.754E-04 993.6989
55 -247.553034 0.435E-03 0.803793 0.326E-02 0.024311 0.741E-04 1012.9435
58 -247.553063 0.414E-03 0.803745 0.311E-02 0.024317 0.703E-04 1034.7387
60 -247.553193 0.414E-03 0.804480 0.309E-02 0.024341 0.700E-04 1051.1266
61 -247.553172 0.407E-03 0.804376 0.305E-02 0.024337 0.690E-04 1058.8159
62 -247.553148 0.402E-03 0.804287 0.300E-02 0.024332 0.681E-04 1071.5610
63 -247.553197 0.398E-03 0.804521 0.296E-02 0.024342 0.677E-04 1090.4639
64 -247.553251 0.396E-03 0.804668 0.292E-02 0.024356 0.681E-04 1095.1906
65 -247.553271 0.390E-03 0.804802 0.287E-02 0.024359 0.671E-04 1099.1504
67 -247.553236 0.381E-03 0.804309 0.284E-02 0.024360 0.651E-04 1121.9506
68 -247.553273 0.377E-03 0.804462 0.280E-02 0.024368 0.646E-04 1128.9781
69 -247.553294 0.372E-03 0.804736 0.277E-02 0.024368 0.637E-04 1148.3761
70 -247.553257 0.368E-03 0.804402 0.275E-02 0.024364 0.629E-04 1150.0906
71 -247.553134 0.384E-03 0.803553 0.284E-02 0.024346 0.645E-04 1172.6105
72 -247.553103 0.384E-03 0.803445 0.282E-02 0.024337 0.643E-04 1174.6382
73 -247.553207 0.393E-03 0.804271 0.291E-02 0.024350 0.648E-04 1180.4300
74 -247.553189 0.388E-03 0.804059 0.287E-02 0.024349 0.639E-04 1200.2528
75 -247.553178 0.383E-03 0.803966 0.284E-02 0.024347 0.630E-04 1209.4801
76 -247.553202 0.379E-03 0.804196 0.281E-02 0.024350 0.622E-04 1216.3406
77 -247.553184 0.374E-03 0.804209 0.277E-02 0.024345 0.617E-04 1234.0332
78 -247.553082 0.383E-03 0.803447 0.284E-02 0.024330 0.626E-04 1249.3575
79 -247.553112 0.380E-03 0.803644 0.281E-02 0.024334 0.619E-04 1253.4053
80 -247.553133 0.375E-03 0.803827 0.278E-02 0.024337 0.612E-04 1274.1955
81 -247.553145 0.371E-03 0.804012 0.275E-02 0.024335 0.604E-04 1279.9363
82 -247.553165 0.367E-03 0.804134 0.272E-02 0.024338 0.597E-04 1291.3278
83 -247.553196 0.364E-03 0.804549 0.272E-02 0.024337 0.590E-04 1294.8563
84 -247.553197 0.359E-03 0.804518 0.269E-02 0.024338 0.583E-04 1313.3253
85 -247.553125 0.362E-03 0.804148 0.268E-02 0.024324 0.594E-04 1325.8030
86 -247.553106 0.359E-03 0.803845 0.267E-02 0.024327 0.587E-04 1343.7326
87 -247.553097 0.354E-03 0.803751 0.261E-02 0.024328 0.584E-04 1358.6824
88 -247.553097 0.350E-03 0.803823 0.259E-02 0.024325 0.577E-04 1359.9064
89 -247.553102 0.346E-03 0.803724 0.256E-02 0.024330 0.573E-04 1371.5563
90 -247.553149 0.346E-03 0.804068 0.255E-02 0.024337 0.570E-04 1378.7399
91 -247.553171 0.342E-03 0.804622 0.259E-02 0.024330 0.568E-04 1393.0983
92 -247.553161 0.339E-03 0.804807 0.256E-02 0.024323 0.566E-04 1404.0479
93 -247.553184 0.336E-03 0.804982 0.254E-02 0.024327 0.561E-04 1418.2053
94 -247.553178 0.332E-03 0.804903 0.252E-02 0.024327 0.555E-04 1421.4104
95 -247.553189 0.329E-03 0.805055 0.249E-02 0.024326 0.550E-04 1429.1703
96 -247.553179 0.326E-03 0.804966 0.247E-02 0.024325 0.544E-04 1441.5634
97 -247.553166 0.323E-03 0.804819 0.245E-02 0.024325 0.538E-04 1459.1035
98 -247.553140 0.320E-03 0.804679 0.243E-02 0.024321 0.534E-04 1465.8927
100 -247.553128 0.315E-03 0.804373 0.241E-02 0.024324 0.524E-04 1475.7024
101 -247.553136 0.312E-03 0.804310 0.239E-02 0.024329 0.521E-04 1481.1644
102 -247.553120 0.309E-03 0.804314 0.236E-02 0.024323 0.520E-04 1482.2327
103 -247.553089 0.309E-03 0.804001 0.238E-02 0.024322 0.515E-04 1500.1007
104 -247.553139 0.310E-03 0.804385 0.239E-02 0.024329 0.515E-04 1517.8705
105 -247.553200 0.313E-03 0.804957 0.244E-02 0.024335 0.514E-04 1533.8451
106 -247.553202 0.310E-03 0.804868 0.242E-02 0.024339 0.510E-04 1536.4759
107 -247.553202 0.307E-03 0.804930 0.239E-02 0.024337 0.505E-04 1540.4152
108 -247.553212 0.305E-03 0.805052 0.237E-02 0.024336 0.501E-04 1542.5571
109 -247.553236 0.303E-03 0.805282 0.236E-02 0.024337 0.496E-04 1551.1535
110 -247.553228 0.300E-03 0.805311 0.234E-02 0.024333 0.493E-04 1566.7969
111 -247.553247 0.298E-03 0.805483 0.233E-02 0.024334 0.489E-04 1580.3951
112 -247.553240 0.295E-03 0.805400 0.231E-02 0.024335 0.485E-04 1586.9580
113 -247.553209 0.294E-03 0.805201 0.230E-02 0.024330 0.483E-04 1599.8536
114 -247.553256 0.296E-03 0.805408 0.229E-02 0.024339 0.487E-04 1615.1298
115 -247.553231 0.294E-03 0.805252 0.227E-02 0.024335 0.485E-04 1627.7885
117 -247.553191 0.291E-03 0.804890 0.225E-02 0.024332 0.479E-04 1630.1211
118 -247.553159 0.288E-03 0.804666 0.223E-02 0.024327 0.468E-04 1635.8014
119 -247.553158 0.285E-03 0.804620 0.222E-02 0.024328 0.464E-04 1638.0693
120 -247.553168 0.283E-03 0.804746 0.220E-02 0.024328 0.460E-04 1655.9734
121 -247.553209 0.284E-03 0.805046 0.220E-02 0.024334 0.460E-04 1659.1727
122 -247.553230 0.282E-03 0.805179 0.219E-02 0.024338 0.458E-04 1670.6633
123 -247.553252 0.281E-03 0.805321 0.218E-02 0.024341 0.455E-04 1686.4877
124 -247.553279 0.280E-03 0.805459 0.216E-02 0.024347 0.456E-04 1703.6304
125 -247.553314 0.280E-03 0.805829 0.218E-02 0.024351 0.453E-04 1719.2648
126 -247.553307 0.278E-03 0.805722 0.216E-02 0.024350 0.450E-04 1736.2642
127 -247.553271 0.278E-03 0.805597 0.215E-02 0.024342 0.453E-04 1739.2867
128 -247.553289 0.276E-03 0.805703 0.213E-02 0.024346 0.451E-04 1755.7450
129 -247.553371 0.286E-03 0.806428 0.224E-02 0.024356 0.460E-04 1759.5086
131 -247.553380 0.283E-03 0.806391 0.221E-02 0.024361 0.455E-04 1775.7392
132 -247.553387 0.280E-03 0.806406 0.220E-02 0.024363 0.452E-04 1777.3971
133 -247.553416 0.280E-03 0.806658 0.219E-02 0.024366 0.450E-04 1782.1232
134 -247.553380 0.280E-03 0.806309 0.220E-02 0.024363 0.447E-04 1790.1168
135 -247.553264 0.286E-03 0.805570 0.223E-02 0.024346 0.463E-04 1795.0243
136 -247.553258 0.284E-03 0.805487 0.221E-02 0.024345 0.459E-04 1807.4126
137 -247.553238 0.283E-03 0.805368 0.220E-02 0.024342 0.457E-04 1823.0277
138 -247.553218 0.282E-03 0.805292 0.219E-02 0.024336 0.458E-04 1837.7581
139 -247.553228 0.280E-03 0.805327 0.217E-02 0.024339 0.455E-04 1843.0390
140 -247.553271 0.281E-03 0.805614 0.217E-02 0.024345 0.456E-04 1848.2529
141 -247.553285 0.280E-03 0.805710 0.216E-02 0.024347 0.454E-04 1853.5752
142 -247.553270 0.278E-03 0.805667 0.215E-02 0.024343 0.453E-04 1865.6688
143 -247.553246 0.277E-03 0.805512 0.214E-02 0.024339 0.451E-04 1880.9669
144 -247.553230 0.276E-03 0.805342 0.213E-02 0.024338 0.448E-04 1892.5949
146 -247.553200 0.276E-03 0.805069 0.214E-02 0.024335 0.445E-04 1899.6351
147 -247.553191 0.274E-03 0.805040 0.212E-02 0.024332 0.443E-04 1914.4518
148 -247.553184 0.273E-03 0.805029 0.211E-02 0.024331 0.440E-04 1920.4456
149 -247.553153 0.272E-03 0.804779 0.211E-02 0.024327 0.439E-04 1932.3260
150 -247.553135 0.268E-03 0.804975 0.208E-02 0.024314 0.438E-04 1935.4118
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.431423965980387E-002
-------
.. >>>>> [ RES MEM : 5.172142 GB ] [ VIRT MEM : 17.221375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2718.528331 s ] [ CPU TIME: 339097.952532 s ] <<<<< ..
* Number of generators 1310718
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.123291 GB ] [ VIRT MEM : 17.167656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2718.619447 s ] [ CPU TIME: 339109.617025 s ] <<<<< ..
* Number of selectors 1310718
* pt2_n_tasks_max 132
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8418557824788548
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.41791622
# PT2 -0.13521917 0.00026772
# rPT2 -0.13200946 0.00026136
#
# E+PT2 -247.55313539 0.00026772
# E+rPT2 -247.54992568 0.00026136
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.819456845543181E-003
E = -247.417916223654
Variance = 0.804975402728944 +/- 2.077875257655198E-003
PT norm = 0.155930239722139 +/- 1.405472529603195E-004
PT2 = -0.135219167981971 +/- 2.677173520933605E-004
rPT2 = -0.132009458373711 +/- 2.613625211168352E-004
E+PT2 = -247.553135391636 +/- 2.677173520933605E-004
E+rPT2 = -247.549925682028 +/- 2.613625211168352E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.673667040232
Vee = 287.672365323603
Vecp = 0.000000000000000E+000
T = 247.061407923133
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1376 -247.63748249
-0.1526 -247.59375049
-0.1884 -247.58633023
-0.2424 -247.58493117
-0.3049 -247.58414229
-0.3692 -247.58309665
-0.4275 -247.58302529
=========== ===================
* Number of unique alpha determinants 228179
* Number of unique beta determinants 228035
.. >>>>> [ RES MEM : 4.252106 GB ] [ VIRT MEM : 16.645893 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2732.789077 s ] [ CPU TIME: 340794.982548 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 128
* Memory(Gb) 4.869715079665184
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4179162237 0.002819 0.173E-02
1 -247.4253652318 0.003083 0.116E-03
2 -247.4255994156 0.003259 0.162E-04
3 -247.4256557458 0.003359 0.256E-05
4 -247.4256619850 0.003383 0.322E-06
5 -247.4256627814 0.003386 0.544E-07
6 -247.4256629249 0.003388 0.815E-08
7 -247.4256629459 0.003390 0.102E-08
8 -247.4256629482 0.003390 0.998E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.892128 GB ] [ VIRT MEM : 20.299503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2833.083133 s ] [ CPU TIME: 352190.940381 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.392082 GB ] [ VIRT MEM : 16.776051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2833.317348 s ] [ CPU TIME: 352208.764212 s ] <<<<< ..
* Energy of state 1 -247.4256629482209
* S^2 of state 1 0.3389906273222739E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 4.375694 GB ] [ VIRT MEM : 16.776051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2847.886503 s ] [ CPU TIME: 352452.255804 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.398811 GB ] [ VIRT MEM : 16.787708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2848.756514 s ] [ CPU TIME: 352535.538296 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* PT2 Energy denominator -247.4256629482209
.. >>>>> [ RES MEM : 4.769684 GB ] [ VIRT MEM : 17.115845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2849.759683 s ] [ CPU TIME: 352661.031200 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
.. >>>>> [ RES MEM : 4.769741 GB ] [ VIRT MEM : 17.115845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2849.886452 s ] [ CPU TIME: 352673.419974 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
* Number of tasks 4165378
* Number of fragmented tasks 62438
* Number of threads for PT2 128
* Memory (Gb) 50.31461481917650
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.554485 0.185E-02 0.784345 0.954E-02 0.022605 0.477E-03 264.6547
4 -247.554290 0.123E-02 0.782092 0.683E-02 0.022595 0.315E-03 335.8612
5 -247.554694 0.103E-02 0.786959 0.733E-02 0.022608 0.239E-03 409.0854
6 -247.554459 0.864E-03 0.785494 0.610E-02 0.022554 0.201E-03 477.3780
7 -247.554075 0.827E-03 0.781618 0.652E-02 0.022512 0.174E-03 545.9417
8 -247.554447 0.810E-03 0.783242 0.586E-02 0.022600 0.176E-03 616.1129
9 -247.554884 0.842E-03 0.786260 0.601E-02 0.022676 0.173E-03 683.1893
10 -247.554645 0.741E-03 0.784261 0.550E-02 0.022639 0.151E-03 714.7104
11 -247.554516 0.681E-03 0.784344 0.496E-02 0.022589 0.146E-03 765.3772
12 -247.554653 0.636E-03 0.783930 0.454E-02 0.022648 0.146E-03 831.5563
13 -247.554389 0.643E-03 0.782316 0.448E-02 0.022609 0.140E-03 896.1787
14 -247.554265 0.608E-03 0.781011 0.435E-02 0.022608 0.129E-03 956.9673
15 -247.554194 0.570E-03 0.781131 0.405E-02 0.022581 0.123E-03 1026.2693
16 -247.554867 0.868E-03 0.786457 0.661E-02 0.022673 0.149E-03 1032.7586
17 -247.555181 0.874E-03 0.788461 0.652E-02 0.022731 0.151E-03 1072.8919
18 -247.554898 0.872E-03 0.786923 0.634E-02 0.022674 0.154E-03 1135.9393
19 -247.555073 0.843E-03 0.788693 0.626E-02 0.022685 0.146E-03 1206.4000
20 -247.554817 0.840E-03 0.786673 0.627E-02 0.022650 0.143E-03 1273.5284
21 -247.554794 0.799E-03 0.786537 0.596E-02 0.022639 0.136E-03 1292.5086
22 -247.554824 0.759E-03 0.786889 0.567E-02 0.022639 0.131E-03 1352.1993
23 -247.554751 0.728E-03 0.786618 0.542E-02 0.022625 0.126E-03 1398.9832
24 -247.554952 0.726E-03 0.788265 0.545E-02 0.022644 0.122E-03 1450.0319
25 -247.555162 0.728E-03 0.790235 0.559E-02 0.022662 0.118E-03 1499.1586
26 -247.555326 0.718E-03 0.791046 0.543E-02 0.022695 0.118E-03 1532.8922
27 -247.555461 0.704E-03 0.791077 0.522E-02 0.022740 0.122E-03 1596.1477
28 -247.555417 0.680E-03 0.791365 0.504E-02 0.022721 0.120E-03 1655.2247
29 -247.555538 0.667E-03 0.791981 0.490E-02 0.022743 0.117E-03 1721.7258
30 -247.555672 0.658E-03 0.792486 0.476E-02 0.022774 0.118E-03 1787.5045
31 -247.555533 0.652E-03 0.791706 0.467E-02 0.022750 0.116E-03 1826.5913
32 -247.555497 0.632E-03 0.791943 0.453E-02 0.022734 0.114E-03 1894.3110
33 -247.555549 0.615E-03 0.792295 0.440E-02 0.022742 0.111E-03 1931.3882
34 -247.555530 0.596E-03 0.791997 0.428E-02 0.022743 0.107E-03 1998.6125
35 -247.555394 0.592E-03 0.790717 0.434E-02 0.022729 0.106E-03 2049.1227
36 -247.555298 0.584E-03 0.789689 0.434E-02 0.022723 0.103E-03 2089.3195
37 -247.555263 0.569E-03 0.788926 0.429E-02 0.022730 0.100E-03 2123.8655
38 -247.555171 0.561E-03 0.788288 0.423E-02 0.022715 0.987E-04 2144.5313
39 -247.555155 0.546E-03 0.787947 0.413E-02 0.022721 0.963E-04 2181.3129
40 -247.555305 0.554E-03 0.788498 0.406E-02 0.022755 0.996E-04 2240.1497
41 -247.555380 0.545E-03 0.789137 0.401E-02 0.022760 0.973E-04 2301.1887
42 -247.555260 0.545E-03 0.787913 0.411E-02 0.022753 0.952E-04 2362.1959
43 -247.555257 0.533E-03 0.787701 0.401E-02 0.022758 0.930E-04 2423.9342
44 -247.555208 0.523E-03 0.787522 0.393E-02 0.022748 0.916E-04 2438.5961
45 -247.555280 0.516E-03 0.788224 0.390E-02 0.022752 0.896E-04 2476.7679
46 -247.555295 0.505E-03 0.788326 0.382E-02 0.022755 0.877E-04 2490.7713
47 -247.555287 0.506E-03 0.788193 0.375E-02 0.022761 0.900E-04 2553.8953
48 -247.555320 0.497E-03 0.788221 0.367E-02 0.022769 0.885E-04 2580.5712
49 -247.555292 0.487E-03 0.788257 0.359E-02 0.022760 0.871E-04 2619.4251
50 -247.555317 0.478E-03 0.788251 0.352E-02 0.022768 0.856E-04 2680.0722
51 -247.555301 0.469E-03 0.788224 0.345E-02 0.022764 0.841E-04 2726.5472
52 -247.555276 0.460E-03 0.788132 0.338E-02 0.022759 0.826E-04 2756.6378
53 -247.555272 0.451E-03 0.788117 0.332E-02 0.022756 0.810E-04 2778.2186
54 -247.555284 0.443E-03 0.788354 0.327E-02 0.022753 0.796E-04 2831.6980
55 -247.555136 0.459E-03 0.787263 0.339E-02 0.022732 0.807E-04 2869.1465
56 -247.555123 0.451E-03 0.787216 0.333E-02 0.022728 0.793E-04 2885.7025
57 -247.555054 0.440E-03 0.787087 0.327E-02 0.022706 0.763E-04 2892.8064
58 -247.555051 0.432E-03 0.787035 0.321E-02 0.022708 0.751E-04 2944.4547
59 -247.555078 0.426E-03 0.787092 0.316E-02 0.022714 0.740E-04 2951.9409
60 -247.554981 0.430E-03 0.786442 0.317E-02 0.022697 0.747E-04 2977.5094
61 -247.554983 0.423E-03 0.786203 0.313E-02 0.022704 0.738E-04 3012.4885
62 -247.554999 0.416E-03 0.786380 0.308E-02 0.022704 0.726E-04 3039.9965
63 -247.555141 0.434E-03 0.787659 0.330E-02 0.022718 0.727E-04 3098.0459
64 -247.555151 0.427E-03 0.787662 0.324E-02 0.022721 0.716E-04 3111.9366
65 -247.555159 0.420E-03 0.787681 0.319E-02 0.022723 0.705E-04 3124.9197
66 -247.555194 0.415E-03 0.787636 0.314E-02 0.022735 0.705E-04 3126.8436
67 -247.555159 0.411E-03 0.787375 0.311E-02 0.022730 0.697E-04 3153.9682
68 -247.555150 0.405E-03 0.787376 0.306E-02 0.022726 0.687E-04 3182.2509
69 -247.555217 0.400E-03 0.787533 0.302E-02 0.022749 0.674E-04 3240.1694
70 -247.555200 0.394E-03 0.787423 0.298E-02 0.022746 0.665E-04 3246.6711
71 -247.555279 0.397E-03 0.787911 0.298E-02 0.022760 0.671E-04 3300.3740
72 -247.555316 0.393E-03 0.788263 0.295E-02 0.022767 0.665E-04 3311.3076
73 -247.555374 0.392E-03 0.788616 0.294E-02 0.022777 0.664E-04 3326.3403
74 -247.555288 0.396E-03 0.787880 0.299E-02 0.022768 0.662E-04 3383.8056
75 -247.555362 0.398E-03 0.788184 0.296E-02 0.022785 0.676E-04 3398.1034
76 -247.555324 0.394E-03 0.787863 0.294E-02 0.022782 0.667E-04 3428.8722
77 -247.555245 0.397E-03 0.787340 0.295E-02 0.022770 0.670E-04 3476.1675
78 -247.555214 0.393E-03 0.787192 0.292E-02 0.022761 0.667E-04 3525.3797
79 -247.555273 0.393E-03 0.787425 0.289E-02 0.022775 0.673E-04 3534.6565
80 -247.555246 0.389E-03 0.787178 0.286E-02 0.022774 0.665E-04 3589.4804
81 -247.555230 0.384E-03 0.787094 0.283E-02 0.022771 0.657E-04 3602.5222
82 -247.555244 0.374E-03 0.787250 0.277E-02 0.022772 0.635E-04 3643.1871
83 -247.555160 0.379E-03 0.786699 0.279E-02 0.022759 0.642E-04 3656.0763
84 -247.555078 0.383E-03 0.785961 0.285E-02 0.022750 0.640E-04 3704.4372
85 -247.555045 0.380E-03 0.785665 0.284E-02 0.022748 0.633E-04 3742.8147
86 -247.555001 0.378E-03 0.785453 0.281E-02 0.022738 0.633E-04 3791.2286
87 -247.555003 0.374E-03 0.785384 0.278E-02 0.022741 0.627E-04 3835.2849
88 -247.554936 0.375E-03 0.784863 0.280E-02 0.022732 0.626E-04 3841.7564
89 -247.554904 0.373E-03 0.784719 0.277E-02 0.022726 0.622E-04 3867.7149
90 -247.554935 0.370E-03 0.785170 0.278E-02 0.022725 0.615E-04 3880.7728
91 -247.554914 0.366E-03 0.785003 0.275E-02 0.022721 0.610E-04 3933.9157
92 -247.554894 0.363E-03 0.784695 0.274E-02 0.022723 0.603E-04 3964.0444
93 -247.554811 0.368E-03 0.784098 0.277E-02 0.022711 0.609E-04 4000.2371
94 -247.554776 0.366E-03 0.783895 0.275E-02 0.022703 0.607E-04 4002.9662
95 -247.554737 0.364E-03 0.783745 0.273E-02 0.022694 0.607E-04 4018.1393
96 -247.554782 0.358E-03 0.784098 0.268E-02 0.022697 0.589E-04 4044.7891
97 -247.554784 0.354E-03 0.784069 0.266E-02 0.022697 0.583E-04 4093.0270
98 -247.554781 0.350E-03 0.784025 0.263E-02 0.022697 0.577E-04 4110.2663
100 -247.554913 0.356E-03 0.784696 0.262E-02 0.022722 0.594E-04 4136.8971
101 -247.554849 0.358E-03 0.784153 0.265E-02 0.022716 0.592E-04 4162.0767
103 -247.554848 0.352E-03 0.783957 0.260E-02 0.022720 0.585E-04 4212.9072
104 -247.554844 0.349E-03 0.784007 0.258E-02 0.022717 0.580E-04 4261.3897
105 -247.554861 0.346E-03 0.783973 0.256E-02 0.022724 0.578E-04 4308.5084
106 -247.554855 0.342E-03 0.783983 0.253E-02 0.022721 0.573E-04 4312.3212
107 -247.554843 0.339E-03 0.783794 0.251E-02 0.022721 0.568E-04 4326.4194
108 -247.554869 0.337E-03 0.784040 0.250E-02 0.022723 0.563E-04 4331.9880
109 -247.554825 0.337E-03 0.783797 0.249E-02 0.022715 0.563E-04 4354.6179
110 -247.554848 0.335E-03 0.784105 0.249E-02 0.022714 0.558E-04 4377.5446
111 -247.554908 0.333E-03 0.784301 0.248E-02 0.022729 0.553E-04 4420.6521
112 -247.555011 0.346E-03 0.785141 0.259E-02 0.022743 0.565E-04 4435.2598
113 -247.555045 0.344E-03 0.785313 0.258E-02 0.022749 0.563E-04 4470.6419
114 -247.555036 0.341E-03 0.785111 0.256E-02 0.022751 0.559E-04 4517.1510
115 -247.555039 0.338E-03 0.785207 0.254E-02 0.022751 0.554E-04 4537.2037
116 -247.555006 0.337E-03 0.784952 0.253E-02 0.022747 0.550E-04 4545.2522
117 -247.555017 0.334E-03 0.785034 0.251E-02 0.022749 0.546E-04 4553.5727
118 -247.554981 0.333E-03 0.784829 0.250E-02 0.022741 0.546E-04 4574.2634
119 -247.554958 0.331E-03 0.784586 0.249E-02 0.022739 0.542E-04 4589.9542
120 -247.554948 0.329E-03 0.784534 0.247E-02 0.022737 0.538E-04 4635.4541
121 -247.554925 0.327E-03 0.784321 0.246E-02 0.022735 0.534E-04 4643.5232
122 -247.554902 0.325E-03 0.784199 0.244E-02 0.022731 0.531E-04 4679.0736
123 -247.554901 0.322E-03 0.784305 0.242E-02 0.022729 0.527E-04 4727.1579
124 -247.554901 0.320E-03 0.784258 0.240E-02 0.022730 0.523E-04 4769.5588
125 -247.554927 0.318E-03 0.784546 0.240E-02 0.022733 0.519E-04 4814.7050
126 -247.554948 0.316E-03 0.784713 0.239E-02 0.022735 0.516E-04 4863.0487
127 -247.554970 0.315E-03 0.784804 0.237E-02 0.022740 0.514E-04 4871.1996
128 -247.555010 0.315E-03 0.785151 0.238E-02 0.022744 0.512E-04 4914.3158
129 -247.555042 0.314E-03 0.785276 0.236E-02 0.022751 0.513E-04 4923.3784
130 -247.555024 0.310E-03 0.784989 0.233E-02 0.022755 0.508E-04 4929.2601
131 -247.555011 0.308E-03 0.784912 0.232E-02 0.022753 0.505E-04 4967.6680
132 -247.555017 0.306E-03 0.784911 0.230E-02 0.022755 0.502E-04 4987.1048
133 -247.555012 0.304E-03 0.784808 0.228E-02 0.022756 0.498E-04 4997.5899
134 -247.554987 0.302E-03 0.784615 0.228E-02 0.022753 0.495E-04 5014.1655
135 -247.555007 0.301E-03 0.784786 0.227E-02 0.022755 0.492E-04 5038.4482
136 -247.555002 0.299E-03 0.784692 0.225E-02 0.022756 0.489E-04 5065.3339
137 -247.555045 0.300E-03 0.784914 0.225E-02 0.022764 0.491E-04 5114.8614
138 -247.555088 0.300E-03 0.785034 0.223E-02 0.022774 0.500E-04 5151.5585
139 -247.555101 0.299E-03 0.785050 0.222E-02 0.022778 0.497E-04 5160.2274
140 -247.555097 0.296E-03 0.784942 0.220E-02 0.022779 0.494E-04 5168.4187
141 -247.555103 0.294E-03 0.784891 0.219E-02 0.022782 0.491E-04 5192.8010
142 -247.555118 0.293E-03 0.785026 0.218E-02 0.022783 0.488E-04 5232.9061
143 -247.555111 0.291E-03 0.784967 0.216E-02 0.022783 0.484E-04 5280.4898
144 -247.555175 0.296E-03 0.785580 0.223E-02 0.022789 0.484E-04 5297.6517
145 -247.555168 0.294E-03 0.785568 0.222E-02 0.022786 0.482E-04 5305.2407
146 -247.555124 0.290E-03 0.785417 0.219E-02 0.022773 0.476E-04 5328.3372
147 -247.555167 0.292E-03 0.785656 0.219E-02 0.022782 0.480E-04 5370.1947
148 -247.555171 0.290E-03 0.785670 0.218E-02 0.022782 0.477E-04 5383.1296
149 -247.555164 0.288E-03 0.785614 0.216E-02 0.022781 0.474E-04 5421.0069
150 -247.555163 0.286E-03 0.785684 0.215E-02 0.022779 0.471E-04 5437.1547
151 -247.555202 0.287E-03 0.785926 0.215E-02 0.022785 0.472E-04 5461.1409
152 -247.555191 0.285E-03 0.785823 0.214E-02 0.022784 0.468E-04 5505.5630
153 -247.555149 0.286E-03 0.785496 0.215E-02 0.022779 0.469E-04 5537.1862
154 -247.555149 0.285E-03 0.785381 0.214E-02 0.022782 0.467E-04 5576.5102
155 -247.555175 0.284E-03 0.785494 0.213E-02 0.022788 0.468E-04 5621.2806
156 -247.555127 0.286E-03 0.785154 0.214E-02 0.022781 0.470E-04 5643.3353
157 -247.555156 0.286E-03 0.785353 0.214E-02 0.022786 0.470E-04 5661.4439
158 -247.555200 0.287E-03 0.785582 0.214E-02 0.022795 0.476E-04 5675.7572
159 -247.555188 0.286E-03 0.785523 0.212E-02 0.022793 0.473E-04 5702.1801
160 -247.555193 0.284E-03 0.785479 0.211E-02 0.022796 0.471E-04 5730.4266
161 -247.555233 0.285E-03 0.785666 0.211E-02 0.022804 0.475E-04 5740.6286
162 -247.555216 0.284E-03 0.785501 0.210E-02 0.022803 0.472E-04 5750.1117
163 -247.555249 0.284E-03 0.785733 0.210E-02 0.022808 0.472E-04 5801.0463
165 -247.555238 0.281E-03 0.785745 0.208E-02 0.022804 0.468E-04 5831.3334
166 -247.555244 0.280E-03 0.785705 0.207E-02 0.022808 0.462E-04 5836.4062
167 -247.555251 0.278E-03 0.785737 0.206E-02 0.022810 0.460E-04 5859.8232
168 -247.555290 0.279E-03 0.785989 0.206E-02 0.022816 0.462E-04 5891.2056
169 -247.555257 0.280E-03 0.785842 0.205E-02 0.022809 0.465E-04 5928.9804
170 -247.555288 0.280E-03 0.786005 0.205E-02 0.022815 0.466E-04 5966.5171
171 -247.555293 0.278E-03 0.786012 0.204E-02 0.022817 0.464E-04 6001.3677
172 -247.555281 0.277E-03 0.785898 0.203E-02 0.022815 0.461E-04 6041.5151
173 -247.555261 0.276E-03 0.785729 0.202E-02 0.022813 0.459E-04 6052.4902
174 -247.555231 0.276E-03 0.785490 0.203E-02 0.022809 0.458E-04 6081.5084
175 -247.555200 0.276E-03 0.785250 0.203E-02 0.022805 0.457E-04 6119.5765
176 -247.555221 0.275E-03 0.785322 0.202E-02 0.022810 0.457E-04 6134.6806
177 -247.555225 0.274E-03 0.785420 0.201E-02 0.022809 0.455E-04 6152.2021
178 -247.555199 0.273E-03 0.785298 0.200E-02 0.022803 0.456E-04 6162.0580
179 -247.555227 0.273E-03 0.785464 0.200E-02 0.022808 0.456E-04 6163.4525
180 -247.555210 0.272E-03 0.785414 0.199E-02 0.022805 0.454E-04 6177.0181
181 -247.555200 0.271E-03 0.785354 0.198E-02 0.022803 0.452E-04 6216.8750
182 -247.555189 0.270E-03 0.785272 0.197E-02 0.022802 0.450E-04 6259.0291
183 -247.555204 0.272E-03 0.785467 0.199E-02 0.022800 0.448E-04 6263.6892
184 -247.555192 0.270E-03 0.785386 0.198E-02 0.022798 0.446E-04 6269.1194
185 -247.555193 0.269E-03 0.785438 0.197E-02 0.022797 0.444E-04 6284.9856
186 -247.555211 0.268E-03 0.785557 0.196E-02 0.022800 0.442E-04 6306.8469
187 -247.555175 0.269E-03 0.785289 0.197E-02 0.022794 0.443E-04 6323.3550
188 -247.555182 0.268E-03 0.785321 0.196E-02 0.022796 0.441E-04 6348.9216
189 -247.555163 0.267E-03 0.785149 0.196E-02 0.022794 0.439E-04 6364.4684
190 -247.555177 0.266E-03 0.785214 0.195E-02 0.022797 0.438E-04 6398.2198
191 -247.555170 0.265E-03 0.785166 0.194E-02 0.022796 0.436E-04 6423.9972
192 -247.555200 0.265E-03 0.785358 0.194E-02 0.022801 0.436E-04 6445.2802
193 -247.555172 0.265E-03 0.785120 0.194E-02 0.022798 0.435E-04 6465.8220
194 -247.555161 0.264E-03 0.785098 0.193E-02 0.022795 0.433E-04 6503.4960
195 -247.555186 0.264E-03 0.785296 0.193E-02 0.022798 0.432E-04 6517.4532
196 -247.555180 0.262E-03 0.785310 0.192E-02 0.022796 0.430E-04 6529.7918
197 -247.555146 0.263E-03 0.785067 0.193E-02 0.022791 0.431E-04 6555.1438
198 -247.555156 0.262E-03 0.785219 0.192E-02 0.022790 0.429E-04 6578.5842
199 -247.555125 0.262E-03 0.784970 0.192E-02 0.022788 0.423E-04 6584.3457
200 -247.555121 0.261E-03 0.784877 0.192E-02 0.022789 0.421E-04 6593.1402
201 -247.555126 0.260E-03 0.784933 0.191E-02 0.022789 0.419E-04 6615.3443
202 -247.555125 0.258E-03 0.785006 0.190E-02 0.022786 0.418E-04 6625.9929
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.278616477006644E-002
-------
.. >>>>> [ RES MEM : 5.114304 GB ] [ VIRT MEM : 16.885090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9498.545178 s ] [ CPU TIME: 1199501.325008 s ] <<<<< ..
* Number of generators 2621435
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.114304 GB ] [ VIRT MEM : 16.885090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9498.631532 s ] [ CPU TIME: 1199506.940866 s ] <<<<< ..
* Number of selectors 2621435
* pt2_n_tasks_max 263
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8487822189267700
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.42566295
# PT2 -0.12946197 0.00025827
# rPT2 -0.12657775 0.00025251
#
# E+PT2 -247.55512492 0.00025827
# E+rPT2 -247.55224070 0.00025251
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.389906273222739E-003
E = -247.425662948221
Variance = 0.785006243889482 +/- 1.900226248877299E-003
PT norm = 0.150950868729088 +/- 1.383212377513277E-004
PT2 = -0.129461971069550 +/- 2.582659851541090E-004
rPT2 = -0.126577749610697 +/- 2.525122005460154E-004
E+PT2 = -247.555124919290 +/- 2.582659851541090E-004
E+rPT2 = -247.552240697832 +/- 2.525122005460154E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.695181083261
Vee = 287.664464842349
Vecp = 0.000000000000000E+000
T = 247.083075722850
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1320 -247.60618864
-0.1376 -247.62169614
-0.1526 -247.59887927
-0.1884 -247.58909480
-0.2424 -247.58655070
-0.3049 -247.58533941
-0.3692 -247.58414864
=========== ===================
* Number of unique alpha determinants 370081
* Number of unique beta determinants 369980
.. >>>>> [ RES MEM : 5.543488 GB ] [ VIRT MEM : 17.698872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9535.365317 s ] [ CPU TIME: 1203700.765162 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 128
* Memory(Gb) 9.286424316465855
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4256629482 0.003390 0.164E-02
1 -247.4329341659 0.003718 0.182E-03
2 -247.4331246803 0.003790 0.141E-04
3 -247.4331783143 0.003912 0.276E-05
4 -247.4331855604 0.003938 0.388E-06
5 -247.4331864676 0.003945 0.516E-07
6 -247.4331865997 0.003953 0.855E-08
7 -247.4331866215 0.003957 0.121E-08
8 -247.4331866248 0.003959 0.148E-09
9 -247.4331866252 0.003959 0.153E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.134426 GB ] [ VIRT MEM : 25.120354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9841.173267 s ] [ CPU TIME: 1239571.351778 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.900005 GB ] [ VIRT MEM : 18.073463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9841.567904 s ] [ CPU TIME: 1239587.527592 s ] <<<<< ..
* Energy of state 1 -247.4331866251555
* S^2 of state 1 0.3959341051940026E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
.. >>>>> [ RES MEM : 5.459934 GB ] [ VIRT MEM : 17.600765 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9868.208130 s ] [ CPU TIME: 1239961.434852 s ] <<<<< ..
* Number of generators 5242859
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.363403 GB ] [ VIRT MEM : 17.331913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9869.939342 s ] [ CPU TIME: 1240101.375690 s ] <<<<< ..
* Number of selectors 5242859
* pt2_n_tasks_max 525
* PT2 Energy denominator -247.4331866251555
.. >>>>> [ RES MEM : 6.185356 GB ] [ VIRT MEM : 18.077854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9871.699081 s ] [ CPU TIME: 1240313.009155 s ] <<<<< ..
* Number of generators 5242859
* Number of comb teeth 100
.. >>>>> [ RES MEM : 6.185356 GB ] [ VIRT MEM : 18.077854 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9871.810101 s ] [ CPU TIME: 1240313.120050 s ] <<<<< ..
* Number of selectors 5242859
* pt2_n_tasks_max 525
* Number of tasks 7811035
* Number of fragmented tasks 65000
* Number of threads for PT2 128
* Memory (Gb) 65.75576877940446
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.556222 0.249E-02 0.762665 0.136E-01 0.021216 0.442E-03 776.7144
4 -247.556153 0.167E-02 0.763276 0.917E-02 0.021153 0.304E-03 982.4664
5 -247.555221 0.159E-02 0.755731 0.105E-01 0.021022 0.265E-03 1179.8107
6 -247.555721 0.138E-02 0.759997 0.957E-02 0.021070 0.219E-03 1388.2355
7 -247.555603 0.116E-02 0.756505 0.881E-02 0.021110 0.188E-03 1582.8672
8 -247.554764 0.133E-02 0.749357 0.106E-01 0.021010 0.193E-03 1786.4236
9 -247.554911 0.117E-02 0.749020 0.931E-02 0.021064 0.178E-03 1982.3886
10 -247.554145 0.131E-02 0.743578 0.100E-01 0.020951 0.197E-03 2070.3384
11 -247.554096 0.118E-02 0.742700 0.907E-02 0.020956 0.177E-03 2218.2819
12 -247.554422 0.117E-02 0.744210 0.850E-02 0.021022 0.186E-03 2408.9194
13 -247.554538 0.108E-02 0.745327 0.789E-02 0.021037 0.172E-03 2578.9802
14 -247.554701 0.101E-02 0.746036 0.733E-02 0.021073 0.163E-03 2772.8091
15 -247.554496 0.961E-03 0.744155 0.708E-02 0.021052 0.153E-03 2951.4644
16 -247.554220 0.940E-03 0.742172 0.691E-02 0.021011 0.149E-03 2975.6126
17 -247.554711 0.101E-02 0.744626 0.695E-02 0.021113 0.174E-03 3108.0477
18 -247.554883 0.970E-03 0.745480 0.660E-02 0.021147 0.167E-03 3298.8081
19 -247.554665 0.943E-03 0.743823 0.646E-02 0.021123 0.160E-03 3497.7568
20 -247.554513 0.907E-03 0.743250 0.615E-02 0.021088 0.156E-03 3698.0718
21 -247.554825 0.918E-03 0.745150 0.616E-02 0.021139 0.157E-03 3756.8519
22 -247.554829 0.874E-03 0.745808 0.585E-02 0.021119 0.152E-03 3934.1632
23 -247.554656 0.853E-03 0.744351 0.578E-02 0.021101 0.147E-03 4055.4709
24 -247.554697 0.818E-03 0.744713 0.554E-02 0.021102 0.140E-03 4213.3402
25 -247.554454 0.822E-03 0.743132 0.555E-02 0.021061 0.141E-03 4346.9721
26 -247.554556 0.796E-03 0.744266 0.545E-02 0.021067 0.135E-03 4434.5657
27 -247.554715 0.782E-03 0.745379 0.536E-02 0.021092 0.132E-03 4618.6242
28 -247.555007 0.809E-03 0.747399 0.555E-02 0.021136 0.135E-03 4808.4886
29 -247.554928 0.784E-03 0.747242 0.536E-02 0.021110 0.133E-03 4998.4106
30 -247.555158 0.792E-03 0.748813 0.541E-02 0.021142 0.132E-03 5182.5705
31 -247.555197 0.767E-03 0.749491 0.528E-02 0.021136 0.128E-03 5304.3931
32 -247.555401 0.770E-03 0.750873 0.529E-02 0.021167 0.128E-03 5491.3341
33 -247.555462 0.749E-03 0.751747 0.521E-02 0.021165 0.124E-03 5593.6038
34 -247.555419 0.728E-03 0.751167 0.508E-02 0.021166 0.120E-03 5796.7172
35 -247.555508 0.702E-03 0.751487 0.489E-02 0.021191 0.115E-03 5920.1789
36 -247.555521 0.682E-03 0.751801 0.476E-02 0.021186 0.112E-03 6061.3155
37 -247.555854 0.743E-03 0.753780 0.504E-02 0.021243 0.123E-03 6135.2327
38 -247.555779 0.727E-03 0.753046 0.496E-02 0.021238 0.120E-03 6201.9095
39 -247.555743 0.709E-03 0.752783 0.484E-02 0.021230 0.117E-03 6315.5136
40 -247.555674 0.694E-03 0.752331 0.474E-02 0.021219 0.115E-03 6450.7807
41 -247.555685 0.677E-03 0.752059 0.463E-02 0.021230 0.112E-03 6634.5553
42 -247.555890 0.692E-03 0.753290 0.468E-02 0.021264 0.115E-03 6810.8803
43 -247.555822 0.680E-03 0.753025 0.458E-02 0.021250 0.113E-03 6992.9074
44 -247.555924 0.672E-03 0.753632 0.451E-02 0.021269 0.112E-03 7033.9328
45 -247.555833 0.663E-03 0.753310 0.442E-02 0.021249 0.111E-03 7184.6304
46 -247.555965 0.662E-03 0.754368 0.446E-02 0.021263 0.110E-03 7219.2857
47 -247.556007 0.641E-03 0.755006 0.440E-02 0.021258 0.104E-03 7407.6525
48 -247.556034 0.628E-03 0.755065 0.430E-02 0.021265 0.102E-03 7520.3984
49 -247.556016 0.615E-03 0.755138 0.422E-02 0.021257 0.100E-03 7610.2428
50 -247.556064 0.604E-03 0.755352 0.414E-02 0.021270 0.991E-04 7769.9313
51 -247.556099 0.593E-03 0.755567 0.406E-02 0.021275 0.973E-04 7891.8891
52 -247.556165 0.585E-03 0.755964 0.400E-02 0.021285 0.959E-04 8031.4447
53 -247.556074 0.581E-03 0.755301 0.398E-02 0.021274 0.947E-04 8083.8734
54 -247.556050 0.571E-03 0.755064 0.391E-02 0.021273 0.930E-04 8221.2904
55 -247.556181 0.576E-03 0.756155 0.399E-02 0.021290 0.927E-04 8317.3809
56 -247.556268 0.572E-03 0.756990 0.401E-02 0.021296 0.912E-04 8370.6686
57 -247.556250 0.562E-03 0.756961 0.394E-02 0.021290 0.898E-04 8380.0031
58 -247.556151 0.549E-03 0.756294 0.379E-02 0.021275 0.896E-04 8534.3052
59 -247.556155 0.539E-03 0.756125 0.373E-02 0.021282 0.883E-04 8552.9475
60 -247.556051 0.540E-03 0.755421 0.374E-02 0.021268 0.879E-04 8631.0611
61 -247.556008 0.533E-03 0.755154 0.368E-02 0.021261 0.868E-04 8727.5320
62 -247.555959 0.527E-03 0.754732 0.365E-02 0.021257 0.854E-04 8821.7178
63 -247.556003 0.520E-03 0.754971 0.360E-02 0.021266 0.846E-04 8977.4947
64 -247.556041 0.513E-03 0.755171 0.355E-02 0.021273 0.836E-04 9011.7729
65 -247.556055 0.505E-03 0.755247 0.349E-02 0.021275 0.823E-04 9047.2079
66 -247.555963 0.506E-03 0.754646 0.349E-02 0.021260 0.824E-04 9056.3121
67 -247.555940 0.499E-03 0.754604 0.344E-02 0.021255 0.813E-04 9117.0463
68 -247.556045 0.503E-03 0.755163 0.343E-02 0.021275 0.826E-04 9223.9271
69 -247.555998 0.498E-03 0.755083 0.337E-02 0.021264 0.831E-04 9350.5567
70 -247.556089 0.500E-03 0.755747 0.338E-02 0.021278 0.832E-04 9377.0317
71 -247.556056 0.494E-03 0.755483 0.335E-02 0.021274 0.822E-04 9547.3480
72 -247.556081 0.487E-03 0.755719 0.331E-02 0.021276 0.811E-04 9579.9596
73 -247.556083 0.481E-03 0.755772 0.326E-02 0.021274 0.800E-04 9633.5463
74 -247.556059 0.475E-03 0.755709 0.322E-02 0.021266 0.792E-04 9795.7380
75 -247.556077 0.469E-03 0.755607 0.318E-02 0.021276 0.787E-04 9856.9059
76 -247.556107 0.463E-03 0.756117 0.318E-02 0.021273 0.777E-04 9916.8875
77 -247.556049 0.461E-03 0.755662 0.317E-02 0.021266 0.771E-04 10060.2717
78 -247.556026 0.455E-03 0.755630 0.313E-02 0.021260 0.763E-04 10194.3544
79 -247.556073 0.452E-03 0.756231 0.315E-02 0.021259 0.753E-04 10244.8585
80 -247.556124 0.458E-03 0.756398 0.314E-02 0.021271 0.760E-04 10398.5462
81 -247.556118 0.452E-03 0.756432 0.310E-02 0.021269 0.751E-04 10423.7524
82 -247.556174 0.450E-03 0.756860 0.310E-02 0.021276 0.745E-04 10520.1047
83 -247.556146 0.445E-03 0.756617 0.307E-02 0.021273 0.736E-04 10551.0224
84 -247.556166 0.441E-03 0.756538 0.303E-02 0.021282 0.734E-04 10677.1534
85 -247.556133 0.437E-03 0.756263 0.301E-02 0.021278 0.727E-04 10766.3193
86 -247.556114 0.432E-03 0.756023 0.298E-02 0.021278 0.718E-04 10891.0654
87 -247.556170 0.430E-03 0.756423 0.298E-02 0.021289 0.719E-04 11022.6166
88 -247.556156 0.426E-03 0.756327 0.294E-02 0.021288 0.711E-04 11034.0822
89 -247.556153 0.421E-03 0.756259 0.291E-02 0.021289 0.703E-04 11113.8154
90 -247.556166 0.416E-03 0.756458 0.289E-02 0.021289 0.695E-04 11142.9883
91 -247.556211 0.414E-03 0.757024 0.291E-02 0.021290 0.688E-04 11297.4590
92 -247.556223 0.410E-03 0.757138 0.288E-02 0.021292 0.680E-04 11344.8616
93 -247.556265 0.408E-03 0.757436 0.286E-02 0.021298 0.676E-04 11447.0978
94 -247.556226 0.410E-03 0.757233 0.286E-02 0.021289 0.685E-04 11470.4474
95 -247.556327 0.418E-03 0.757793 0.289E-02 0.021308 0.704E-04 11520.2903
96 -247.556334 0.414E-03 0.757896 0.286E-02 0.021306 0.696E-04 11604.4971
97 -247.556334 0.410E-03 0.758022 0.283E-02 0.021303 0.690E-04 11731.7918
98 -247.556313 0.406E-03 0.757933 0.280E-02 0.021298 0.685E-04 11783.7223
99 -247.556340 0.403E-03 0.757969 0.277E-02 0.021306 0.683E-04 11795.1029
100 -247.556335 0.399E-03 0.758078 0.275E-02 0.021302 0.678E-04 11865.6580
101 -247.556363 0.396E-03 0.758255 0.273E-02 0.021306 0.672E-04 11930.4667
102 -247.556342 0.392E-03 0.757993 0.271E-02 0.021306 0.666E-04 11934.3697
103 -247.556358 0.389E-03 0.758037 0.269E-02 0.021310 0.661E-04 12068.6243
104 -247.556352 0.385E-03 0.757916 0.266E-02 0.021311 0.654E-04 12219.4162
105 -247.556313 0.384E-03 0.757735 0.264E-02 0.021303 0.653E-04 12353.8487
106 -247.556307 0.380E-03 0.757711 0.262E-02 0.021302 0.647E-04 12369.0896
107 -247.556299 0.376E-03 0.757538 0.260E-02 0.021303 0.641E-04 12416.7016
108 -247.556325 0.374E-03 0.757715 0.258E-02 0.021307 0.636E-04 12428.9594
109 -247.556358 0.372E-03 0.758157 0.260E-02 0.021306 0.630E-04 12466.2911
110 -247.556368 0.369E-03 0.758272 0.258E-02 0.021306 0.625E-04 12563.7729
111 -247.556353 0.366E-03 0.758231 0.255E-02 0.021303 0.620E-04 12685.8306
112 -247.556332 0.363E-03 0.758033 0.254E-02 0.021302 0.613E-04 12729.3484
113 -247.556334 0.360E-03 0.757965 0.252E-02 0.021303 0.608E-04 12849.5751
114 -247.556398 0.362E-03 0.758237 0.251E-02 0.021317 0.618E-04 12966.2332
115 -247.556456 0.364E-03 0.758531 0.251E-02 0.021328 0.623E-04 13014.3308
116 -247.556519 0.366E-03 0.758976 0.252E-02 0.021337 0.624E-04 13034.1380
117 -247.556507 0.363E-03 0.758928 0.250E-02 0.021334 0.619E-04 13063.1333
118 -247.556425 0.369E-03 0.758339 0.255E-02 0.021323 0.624E-04 13116.3977
119 -247.556421 0.366E-03 0.758346 0.253E-02 0.021321 0.619E-04 13142.5873
120 -247.556421 0.363E-03 0.758381 0.251E-02 0.021320 0.614E-04 13283.3844
121 -247.556444 0.361E-03 0.758678 0.250E-02 0.021319 0.609E-04 13302.8760
122 -247.556399 0.361E-03 0.758353 0.251E-02 0.021313 0.607E-04 13367.6682
123 -247.556375 0.358E-03 0.758215 0.249E-02 0.021309 0.604E-04 13511.8760
124 -247.556411 0.357E-03 0.758497 0.248E-02 0.021315 0.601E-04 13644.2292
125 -247.556480 0.361E-03 0.758963 0.251E-02 0.021325 0.606E-04 13778.4958
126 -247.556453 0.359E-03 0.758710 0.250E-02 0.021323 0.602E-04 13910.2779
127 -247.556448 0.356E-03 0.758611 0.248E-02 0.021324 0.597E-04 13939.3121
128 -247.556411 0.355E-03 0.758398 0.247E-02 0.021317 0.597E-04 14058.9432
129 -247.556409 0.354E-03 0.758211 0.246E-02 0.021322 0.593E-04 14089.5378
130 -247.556392 0.352E-03 0.758082 0.244E-02 0.021320 0.589E-04 14098.0182
131 -247.556389 0.349E-03 0.758149 0.243E-02 0.021319 0.584E-04 14187.6465
132 -247.556362 0.347E-03 0.757880 0.242E-02 0.021316 0.581E-04 14227.8300
133 -247.556354 0.345E-03 0.757795 0.241E-02 0.021315 0.576E-04 14238.8435
134 -247.556404 0.346E-03 0.758140 0.241E-02 0.021323 0.577E-04 14320.5257
135 -247.556395 0.343E-03 0.758117 0.239E-02 0.021321 0.574E-04 14361.3219
136 -247.556358 0.343E-03 0.757862 0.239E-02 0.021315 0.572E-04 14446.2521
137 -247.556360 0.340E-03 0.757885 0.237E-02 0.021315 0.568E-04 14580.1279
138 -247.556378 0.338E-03 0.757881 0.236E-02 0.021321 0.567E-04 14666.0008
139 -247.556385 0.336E-03 0.758015 0.234E-02 0.021320 0.562E-04 14708.9411
140 -247.556365 0.334E-03 0.757914 0.233E-02 0.021317 0.560E-04 14729.7163
141 -247.556367 0.332E-03 0.757899 0.231E-02 0.021318 0.556E-04 14798.9519
142 -247.556391 0.330E-03 0.758079 0.230E-02 0.021321 0.553E-04 14887.4077
143 -247.556398 0.328E-03 0.758096 0.229E-02 0.021323 0.549E-04 15030.6799
144 -247.556361 0.328E-03 0.757861 0.227E-02 0.021317 0.548E-04 15107.3210
145 -247.556362 0.326E-03 0.757827 0.226E-02 0.021318 0.545E-04 15116.0787
146 -247.556331 0.325E-03 0.757557 0.226E-02 0.021314 0.542E-04 15194.2457
147 -247.556353 0.324E-03 0.757719 0.225E-02 0.021317 0.540E-04 15308.8305
148 -247.556346 0.322E-03 0.757664 0.223E-02 0.021317 0.536E-04 15347.7044
149 -247.556355 0.320E-03 0.757725 0.222E-02 0.021318 0.532E-04 15457.6816
150 -247.556352 0.317E-03 0.757733 0.220E-02 0.021317 0.529E-04 15477.5183
151 -247.556332 0.316E-03 0.757557 0.220E-02 0.021315 0.526E-04 15538.8585
152 -247.556347 0.314E-03 0.757741 0.219E-02 0.021315 0.523E-04 15677.2711
153 -247.556303 0.315E-03 0.757498 0.219E-02 0.021307 0.526E-04 15754.9207
154 -247.556316 0.314E-03 0.757543 0.217E-02 0.021310 0.524E-04 15878.2279
155 -247.556320 0.312E-03 0.757641 0.216E-02 0.021309 0.521E-04 15998.1536
156 -247.556324 0.310E-03 0.757654 0.215E-02 0.021310 0.517E-04 16082.6149
157 -247.556320 0.308E-03 0.757640 0.213E-02 0.021308 0.514E-04 16173.9799
158 -247.556411 0.309E-03 0.758420 0.216E-02 0.021316 0.511E-04 16202.1877
159 -247.556413 0.307E-03 0.758491 0.215E-02 0.021315 0.507E-04 16284.8477
160 -247.556431 0.306E-03 0.758637 0.214E-02 0.021316 0.504E-04 16357.4116
161 -247.556431 0.304E-03 0.758727 0.213E-02 0.021314 0.502E-04 16385.5021
162 -247.556429 0.302E-03 0.758882 0.212E-02 0.021310 0.500E-04 16415.4752
163 -247.556462 0.302E-03 0.758979 0.211E-02 0.021318 0.504E-04 16541.3262
164 -247.556452 0.300E-03 0.758941 0.210E-02 0.021317 0.501E-04 16544.2060
165 -247.556503 0.303E-03 0.759306 0.212E-02 0.021324 0.504E-04 16648.4401
166 -247.556470 0.303E-03 0.759045 0.212E-02 0.021320 0.502E-04 16664.4860
167 -247.556492 0.302E-03 0.759197 0.211E-02 0.021324 0.501E-04 16692.9807
168 -247.556478 0.300E-03 0.759104 0.210E-02 0.021321 0.498E-04 16748.2299
169 -247.556492 0.299E-03 0.759206 0.209E-02 0.021324 0.496E-04 16857.9110
170 -247.556517 0.298E-03 0.759280 0.208E-02 0.021330 0.497E-04 16979.5746
171 -247.556508 0.296E-03 0.759193 0.207E-02 0.021329 0.494E-04 17049.5444
172 -247.556514 0.295E-03 0.759235 0.206E-02 0.021330 0.491E-04 17165.3236
173 -247.556538 0.294E-03 0.759518 0.207E-02 0.021331 0.489E-04 17190.8548
174 -247.556574 0.287E-03 0.759759 0.203E-02 0.021336 0.479E-04 17287.3333
175 -247.556552 0.287E-03 0.759612 0.202E-02 0.021332 0.478E-04 17395.1797
176 -247.556539 0.285E-03 0.759530 0.201E-02 0.021330 0.475E-04 17440.7982
177 -247.556537 0.284E-03 0.759525 0.200E-02 0.021330 0.473E-04 17500.5144
178 -247.556540 0.282E-03 0.759525 0.199E-02 0.021330 0.470E-04 17508.0731
179 -247.556548 0.281E-03 0.759712 0.199E-02 0.021328 0.468E-04 17548.6733
180 -247.556576 0.280E-03 0.759894 0.198E-02 0.021333 0.467E-04 17573.0833
181 -247.556548 0.280E-03 0.759702 0.198E-02 0.021329 0.466E-04 17689.7614
182 -247.556551 0.279E-03 0.759686 0.197E-02 0.021331 0.464E-04 17807.2187
183 -247.556554 0.277E-03 0.759763 0.196E-02 0.021330 0.462E-04 17829.3644
184 -247.556562 0.276E-03 0.759808 0.195E-02 0.021333 0.460E-04 17841.4873
185 -247.556575 0.275E-03 0.759904 0.194E-02 0.021334 0.458E-04 17884.7211
186 -247.556575 0.273E-03 0.759889 0.193E-02 0.021335 0.455E-04 17934.1428
187 -247.556548 0.273E-03 0.759799 0.192E-02 0.021329 0.457E-04 17958.7906
188 -247.556562 0.272E-03 0.759877 0.192E-02 0.021332 0.456E-04 18016.6138
189 -247.556554 0.271E-03 0.759757 0.191E-02 0.021333 0.454E-04 18075.8185
190 -247.556583 0.271E-03 0.759978 0.191E-02 0.021336 0.453E-04 18176.6636
191 -247.556590 0.269E-03 0.760027 0.190E-02 0.021337 0.451E-04 18231.6202
192 -247.556555 0.270E-03 0.759743 0.191E-02 0.021334 0.450E-04 18293.3391
193 -247.556523 0.269E-03 0.759397 0.191E-02 0.021334 0.443E-04 18340.2267
194 -247.556538 0.268E-03 0.759374 0.190E-02 0.021340 0.445E-04 18452.0081
195 -247.556523 0.267E-03 0.759220 0.189E-02 0.021338 0.443E-04 18493.2485
196 -247.556538 0.266E-03 0.759286 0.188E-02 0.021342 0.442E-04 18536.2373
197 -247.556541 0.265E-03 0.759371 0.188E-02 0.021341 0.439E-04 18587.6951
198 -247.556523 0.264E-03 0.759193 0.188E-02 0.021339 0.438E-04 18681.6959
199 -247.556496 0.264E-03 0.759008 0.188E-02 0.021335 0.437E-04 18713.9642
201 -247.556527 0.263E-03 0.759235 0.186E-02 0.021340 0.436E-04 18746.6127
202 -247.556498 0.263E-03 0.759033 0.187E-02 0.021336 0.436E-04 18775.1307
203 -247.556492 0.262E-03 0.758955 0.186E-02 0.021336 0.434E-04 18866.8368
204 -247.556474 0.261E-03 0.758798 0.186E-02 0.021335 0.432E-04 18884.6531
205 -247.556478 0.260E-03 0.758906 0.185E-02 0.021333 0.430E-04 18934.7227
206 -247.556476 0.259E-03 0.758861 0.184E-02 0.021334 0.428E-04 18959.6094
207 -247.556475 0.257E-03 0.758865 0.183E-02 0.021333 0.426E-04 19067.6761
208 -247.556466 0.256E-03 0.758807 0.183E-02 0.021332 0.424E-04 19106.5894
209 -247.556459 0.255E-03 0.758771 0.181E-02 0.021330 0.423E-04 19112.6232
210 -247.556476 0.254E-03 0.758837 0.180E-02 0.021334 0.423E-04 19139.9104
211 -247.556483 0.253E-03 0.758801 0.179E-02 0.021337 0.422E-04 19152.7095
212 -247.556464 0.252E-03 0.758688 0.179E-02 0.021333 0.421E-04 19193.5620
213 -247.556448 0.252E-03 0.758538 0.179E-02 0.021332 0.419E-04 19241.8809
214 -247.556472 0.251E-03 0.758729 0.179E-02 0.021335 0.419E-04 19292.1959
215 -247.556446 0.252E-03 0.758555 0.179E-02 0.021331 0.419E-04 19394.7635
216 -247.556428 0.251E-03 0.758479 0.178E-02 0.021327 0.419E-04 19476.8772
217 -247.556435 0.250E-03 0.758525 0.177E-02 0.021328 0.417E-04 19509.7606
218 -247.556469 0.251E-03 0.758729 0.178E-02 0.021334 0.419E-04 19596.2110
219 -247.556445 0.251E-03 0.758599 0.177E-02 0.021330 0.419E-04 19614.5108
220 -247.556473 0.252E-03 0.758817 0.178E-02 0.021333 0.419E-04 19640.0025
221 -247.556451 0.251E-03 0.758644 0.178E-02 0.021330 0.418E-04 19710.4764
222 -247.556430 0.251E-03 0.758533 0.177E-02 0.021327 0.417E-04 19737.3220
223 -247.556404 0.251E-03 0.758338 0.178E-02 0.021323 0.418E-04 19756.7582
224 -247.556398 0.250E-03 0.758277 0.177E-02 0.021322 0.416E-04 19839.7452
226 -247.556417 0.249E-03 0.758318 0.176E-02 0.021327 0.413E-04 19917.4152
227 -247.556354 0.254E-03 0.757724 0.178E-02 0.021319 0.421E-04 19973.0437
228 -247.556356 0.253E-03 0.757714 0.177E-02 0.021320 0.420E-04 20062.9843
229 -247.556349 0.252E-03 0.757729 0.176E-02 0.021318 0.418E-04 20128.8242
230 -247.556319 0.253E-03 0.757575 0.176E-02 0.021313 0.420E-04 20166.0637
231 -247.556301 0.252E-03 0.757478 0.176E-02 0.021310 0.420E-04 20227.6130
232 -247.556293 0.251E-03 0.757403 0.175E-02 0.021309 0.418E-04 20295.9751
233 -247.556297 0.250E-03 0.757415 0.174E-02 0.021310 0.416E-04 20311.7134
234 -247.556276 0.250E-03 0.757309 0.174E-02 0.021305 0.417E-04 20363.3760
235 -247.556260 0.250E-03 0.757218 0.174E-02 0.021302 0.416E-04 20398.9263
236 -247.556278 0.249E-03 0.757404 0.174E-02 0.021304 0.414E-04 20416.1941
237 -247.556247 0.250E-03 0.757211 0.174E-02 0.021298 0.416E-04 20463.4818
238 -247.556264 0.250E-03 0.757330 0.174E-02 0.021300 0.415E-04 20470.9697
239 -247.556253 0.249E-03 0.757246 0.173E-02 0.021299 0.414E-04 20495.4040
240 -247.556271 0.248E-03 0.757391 0.173E-02 0.021301 0.412E-04 20518.3732
241 -247.556272 0.247E-03 0.757372 0.173E-02 0.021301 0.411E-04 20561.1253
242 -247.556263 0.247E-03 0.757369 0.172E-02 0.021299 0.410E-04 20599.6963
243 -247.556295 0.248E-03 0.757611 0.173E-02 0.021303 0.410E-04 20609.7277
244 -247.556306 0.247E-03 0.757825 0.173E-02 0.021302 0.409E-04 20707.0375
245 -247.556329 0.247E-03 0.758096 0.175E-02 0.021303 0.407E-04 20750.1727
246 -247.556334 0.246E-03 0.758103 0.174E-02 0.021304 0.405E-04 20757.4113
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.130382810825161E-002
-------
.. >>>>> [ RES MEM : 8.193859 GB ] [ VIRT MEM : 19.768829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30670.195031 s ] [ CPU TIME: 3891111.668519 s ] <<<<< ..
* Number of generators 5242859
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.214115 GB ] [ VIRT MEM : 19.790314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30670.311025 s ] [ CPU TIME: 3891111.784385 s ] <<<<< ..
* Number of selectors 5242859
* pt2_n_tasks_max 525
Using 1/c_max^2 weight in selection
# Total weight 1.000000
* Correlation ratio 0.8562108982466067
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.43318663
# PT2 -0.12314755 0.00024608
# rPT2 -0.12057876 0.00024095
#
# E+PT2 -247.55633418 0.00024608
# E+rPT2 -247.55376539 0.00024095
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.959341051940026E-003
E = -247.433186625156
Variance = 0.758102791366959 +/- 1.740998600236420E-003
PT norm = 0.145958309486824 +/- 1.388960058558356E-004
PT2 = -0.123147552159439 +/- 2.460799210692944E-004
rPT2 = -0.120578762920671 +/- 2.409468311943030E-004
E+PT2 = -247.556334177315 +/- 2.460799210692944E-004
E+rPT2 = -247.553765388076 +/- 2.409468311943030E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.718969135761
Vee = 287.658609536293
Vecp = 0.000000000000000E+000
T = 247.105195404471
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1266 -247.58441144
-0.1320 -247.59425344
-0.1376 -247.60741854
-0.1526 -247.59840278
-0.1884 -247.59020239
-0.2424 -247.58738689
-0.3049 -247.58602333
=========== ===================
* Number of unique alpha determinants 603901
* Number of unique beta determinants 603523
.. >>>>> [ RES MEM : 8.068089 GB ] [ VIRT MEM : 20.904549 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30801.262791 s ] [ CPU TIME: 3905959.278522 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 128
* Memory(Gb) 17.85748007148504
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
0 -247.4331866252 0.003959 0.168E-02
1 -247.4409248065 0.004475 0.109E-03
2 -247.4410674718 0.004536 0.929E-05
3 -247.4410952438 0.004634 0.154E-05
4 -247.4410993962 0.004662 0.213E-06
5 -247.4411000093 0.004657 0.336E-07
6 -247.4411000893 0.004655 0.499E-08
7 -247.4411001015 0.004656 0.753E-09
8 -247.4411001035 0.004656 0.143E-09
9 -247.4411001039 0.004657 0.253E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.477207 GB ] [ VIRT MEM : 34.912369 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31926.307987 s ] [ CPU TIME: 4034986.657205 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.930275 GB ] [ VIRT MEM : 20.732662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31927.339064 s ] [ CPU TIME: 4034996.662370 s ] <<<<< ..
* Energy of state 1 -247.4411001039016
* S^2 of state 1 0.4656881530749907E-02
* Saved determinants 10485760
.. >>>>> [ RES MEM : 7.921711 GB ] [ VIRT MEM : 20.732662 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31981.220545 s ] [ CPU TIME: 4035581.817819 s ] <<<<< ..
* Number of generators 10485739
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.301468 GB ] [ VIRT MEM : 18.910576 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31984.646442 s ] [ CPU TIME: 4035798.231381 s ] <<<<< ..
* Number of selectors 10485739
* pt2_n_tasks_max 870
* PT2 Energy denominator -247.4411001039016
.. >>>>> [ RES MEM : 8.247829 GB ] [ VIRT MEM : 19.890892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31989.420738 s ] [ CPU TIME: 4036310.484348 s ] <<<<< ..
* Number of generators 10485739
* Number of comb teeth 100
.. >>>>> [ RES MEM : 8.169697 GB ] [ VIRT MEM : 19.812759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31989.653350 s ] [ CPU TIME: 4036310.716832 s ] <<<<< ..
* Number of selectors 10485739
* pt2_n_tasks_max 870
* Number of tasks 14259022
* Number of fragmented tasks 66549
* Number of threads for PT2 128
* Memory (Gb) 65.56907811958342
========== ======================= ===================== ===================== ===========
Samples Energy Variance Norm^2 Seconds
========== ======================= ===================== ===================== ===========
3 -247.560191 0.271E-02 0.743098 0.276E-01 0.020281 0.113E-03 409.5067
4 -247.559631 0.192E-02 0.740642 0.187E-01 0.020166 0.147E-03 459.7530
5 -247.558185 0.209E-02 0.732637 0.164E-01 0.019895 0.303E-03 523.8969
6 -247.557449 0.185E-02 0.727576 0.143E-01 0.019780 0.272E-03 573.0793
7 -247.558511 0.191E-02 0.735938 0.148E-01 0.019916 0.269E-03 633.9510
8 -247.558188 0.168E-02 0.735230 0.128E-01 0.019842 0.244E-03 684.7792
9 -247.558317 0.148E-02 0.737163 0.114E-01 0.019828 0.214E-03 743.2073
10 -247.558646 0.136E-02 0.740115 0.106E-01 0.019859 0.194E-03 755.8015
11 -247.559165 0.136E-02 0.744231 0.105E-01 0.019932 0.195E-03 789.0878
12 -247.558716 0.132E-02 0.741048 0.101E-01 0.019865 0.190E-03 841.7225
13 -247.558580 0.122E-02 0.738802 0.957E-02 0.019874 0.175E-03 884.2509
14 -247.558152 0.121E-02 0.735579 0.943E-02 0.019816 0.172E-03 940.6378
15 -247.558242 0.113E-02 0.735883 0.877E-02 0.019842 0.162E-03 993.5623
16 -247.557842 0.113E-02 0.733355 0.859E-02 0.019769 0.169E-03 996.8206
17 -247.557827 0.106E-02 0.732207 0.815E-02 0.019794 0.160E-03 1036.1519
18 -247.557699 0.101E-02 0.731680 0.769E-02 0.019770 0.153E-03 1066.2909
19 -247.557534 0.966E-03 0.731110 0.729E-02 0.019730 0.150E-03 1123.5710
20 -247.557478 0.917E-03 0.730607 0.693E-02 0.019725 0.143E-03 1176.1591
21 -247.557460 0.865E-03 0.730288 0.661E-02 0.019731 0.132E-03 1199.3836
22 -247.557236 0.854E-03 0.729253 0.639E-02 0.019683 0.135E-03 1230.7288
23 -247.557528 0.868E-03 0.731903 0.666E-02 0.019713 0.132E-03 1265.9239
24 -247.557520 0.830E-03 0.731708 0.638E-02 0.019713 0.127E-03 1319.2371
25 -247.557408 0.804E-03 0.731546 0.612E-02 0.019682 0.125E-03 1345.0369
26 -247.557406 0.772E-03 0.731428 0.588E-02 0.019688 0.121E-03 1390.9497
27 -247.557446 0.744E-03 0.731357 0.565E-02 0.019700 0.117E-03 1416.4757
28 -247.557664 0.750E-03 0.732236 0.552E-02 0.019747 0.122E-03 1471.1715
29 -247.557609 0.725E-03 0.731489 0.538E-02 0.019743 0.118E-03 1514.3973
30 -247.557682 0.704E-03 0.731630 0.519E-02 0.019762 0.115E-03 1553.5766
31 -247.557688 0.681E-03 0.731338 0.503E-02 0.019773 0.112E-03 1576.7506
32 -247.557765 0.664E-03 0.731814 0.489E-02 0.019783 0.109E-03 1620.7349
33 -247.557821 0.646E-03 0.732549 0.480E-02 0.019787 0.105E-03 1671.5977
34 -247.557731 0.637E-03 0.731748 0.469E-02 0.019780 0.103E-03 1689.6263
35 -247.557648 0.624E-03 0.731237 0.458E-02 0.019768 0.101E-03 1729.4450
36 -247.557831 0.633E-03 0.732312 0.458E-02 0.019799 0.103E-03 1768.3603
37 -247.557650 0.642E-03 0.730853 0.469E-02 0.019775 0.103E-03 1794.1457
38 -247.557650 0.625E-03 0.730718 0.456E-02 0.019779 0.100E-03 1808.7718
39 -247.557769 0.620E-03 0.731553 0.452E-02 0.019794 0.989E-04 1837.2899
40 -247.557967 0.637E-03 0.732955 0.463E-02 0.019820 0.100E-03 1862.6218
41 -247.557964 0.621E-03 0.732964 0.451E-02 0.019819 0.976E-04 1916.4178
42 -247.557970 0.606E-03 0.733261 0.441E-02 0.019818 0.953E-04 1956.6510
43 -247.558115 0.609E-03 0.734465 0.448E-02 0.019834 0.943E-04 1999.6323
44 -247.558122 0.593E-03 0.734543 0.435E-02 0.019831 0.924E-04 2014.7962
45 -247.558246 0.593E-03 0.735251 0.432E-02 0.019854 0.931E-04 2051.5341
46 -247.558214 0.581E-03 0.734663 0.426E-02 0.019860 0.912E-04 2064.5415
47 -247.558262 0.571E-03 0.735227 0.421E-02 0.019859 0.892E-04 2104.8980
48 -247.558364 0.568E-03 0.736087 0.421E-02 0.019871 0.881E-04 2121.5944
49 -247.558327 0.557E-03 0.735997 0.412E-02 0.019861 0.868E-04 2138.5778
50 -247.558297 0.547E-03 0.735602 0.406E-02 0.019860 0.851E-04 2190.8410
51 -247.558323 0.542E-03 0.735939 0.403E-02 0.019860 0.835E-04 2220.8603
52 -247.558513 0.565E-03 0.737649 0.431E-02 0.019881 0.846E-04 2232.9054
53 -247.558542 0.555E-03 0.737638 0.422E-02 0.019888 0.833E-04 2252.4255
54 -247.558590 0.546E-03 0.737901 0.415E-02 0.019897 0.822E-04 2285.9155
55 -247.558650 0.540E-03 0.738380 0.410E-02 0.019903 0.810E-04 2313.9981
56 -247.558685 0.531E-03 0.738645 0.404E-02 0.019906 0.795E-04 2337.4512
57 -247.558648 0.523E-03 0.738506 0.397E-02 0.019898 0.785E-04 2341.3682
58 -247.558706 0.517E-03 0.738635 0.390E-02 0.019912 0.785E-04 2384.5284
59 -247.558719 0.514E-03 0.738513 0.389E-02 0.019920 0.775E-04 2389.8464
60 -247.558801 0.512E-03 0.739127 0.387E-02 0.019930 0.768E-04 2412.0232
61 -247.558736 0.508E-03 0.738402 0.388E-02 0.019927 0.756E-04 2427.4026
62 -247.558724 0.500E-03 0.738110 0.383E-02 0.019930 0.744E-04 2452.5420
63 -247.558704 0.492E-03 0.738106 0.377E-02 0.019925 0.734E-04 2476.2475
64 -247.558735 0.485E-03 0.738245 0.371E-02 0.019930 0.725E-04 2489.7334
65 -247.558744 0.478E-03 0.738085 0.365E-02 0.019937 0.717E-04 2500.7974
67 -247.558881 0.476E-03 0.739092 0.363E-02 0.019956 0.712E-04 2527.6128
68 -247.558929 0.471E-03 0.739456 0.359E-02 0.019962 0.704E-04 2543.4078
69 -247.558976 0.467E-03 0.739879 0.356E-02 0.019967 0.695E-04 2577.3206
70 -247.558944 0.461E-03 0.739794 0.351E-02 0.019959 0.690E-04 2590.1497
71 -247.558976 0.453E-03 0.739870 0.343E-02 0.019966 0.685E-04 2626.8303
73 -247.558982 0.442E-03 0.739891 0.338E-02 0.019966 0.666E-04 2630.9860
74 -247.559094 0.450E-03 0.740583 0.340E-02 0.019986 0.687E-04 2676.5546
75 -247.559040 0.447E-03 0.739944 0.342E-02 0.019984 0.679E-04 2725.0583
77 -247.559084 0.436E-03 0.740198 0.333E-02 0.019992 0.663E-04 2738.0550
78 -247.559146 0.435E-03 0.740422 0.330E-02 0.020005 0.668E-04 2781.5240
80 -247.559086 0.428E-03 0.740113 0.322E-02 0.019994 0.665E-04 2858.6897
82 -247.559128 0.420E-03 0.740165 0.317E-02 0.020007 0.655E-04 2861.8449
83 -247.559214 0.423E-03 0.740430 0.314E-02 0.020029 0.684E-04 2866.2751
84 -247.559188 0.419E-03 0.740125 0.312E-02 0.020027 0.676E-04 2891.5619
85 -247.559231 0.417E-03 0.740493 0.310E-02 0.020033 0.674E-04 2917.9722
86 -247.559150 0.420E-03 0.739753 0.316E-02 0.020025 0.670E-04 2956.4144
87 -247.559107 0.417E-03 0.739556 0.313E-02 0.020015 0.669E-04 2983.0654
88 -247.559054 0.416E-03 0.739056 0.313E-02 0.020011 0.663E-04 3024.7152
90 -247.559073 0.416E-03 0.739082 0.310E-02 0.020017 0.671E-04 3035.4459
91 -247.559074 0.411E-03 0.739193 0.307E-02 0.020015 0.663E-04 3049.5044
92 -247.559056 0.407E-03 0.739170 0.304E-02 0.020010 0.658E-04 3064.8741
93 -247.559007 0.406E-03 0.738795 0.303E-02 0.020005 0.653E-04 3088.0306
94 -247.559045 0.403E-03 0.739074 0.301E-02 0.020010 0.648E-04 3097.8228
95 -247.559122 0.406E-03 0.739525 0.301E-02 0.020024 0.656E-04 3167.8104
98 -247.558921 0.412E-03 0.738173 0.301E-02 0.019991 0.669E-04 3170.3302
100 -247.558933 0.404E-03 0.737954 0.296E-02 0.020000 0.660E-04 3207.6228
103 -247.558921 0.398E-03 0.737831 0.290E-02 0.019999 0.649E-04 3246.4109
104 -247.558882 0.396E-03 0.737588 0.289E-02 0.019993 0.645E-04 3280.7315
105 -247.558861 0.393E-03 0.737408 0.286E-02 0.019989 0.640E-04 3330.5055
107 -247.558993 0.397E-03 0.738300 0.288E-02 0.020009 0.646E-04 3332.3939
109 -247.558931 0.393E-03 0.738044 0.284E-02 0.019997 0.646E-04 3346.0266
110 -247.558977 0.392E-03 0.738294 0.282E-02 0.020006 0.646E-04 3384.4955
111 -247.558931 0.391E-03 0.738081 0.280E-02 0.019995 0.649E-04 3393.9341
112 -247.559008 0.396E-03 0.738600 0.283E-02 0.020008 0.656E-04 3402.8043
113 -247.559007 0.392E-03 0.738549 0.280E-02 0.020009 0.650E-04 3425.3945
114 -247.558993 0.387E-03 0.738516 0.276E-02 0.020006 0.639E-04 3455.0774
115 -247.558925 0.389E-03 0.737940 0.280E-02 0.019998 0.639E-04 3480.9656
117 -247.559038 0.392E-03 0.738631 0.279E-02 0.020016 0.646E-04 3514.2427
120 -247.558962 0.389E-03 0.737901 0.279E-02 0.020009 0.634E-04 3547.9826
121 -247.558921 0.388E-03 0.737543 0.279E-02 0.020004 0.631E-04 3557.2246
122 -247.558964 0.387E-03 0.737602 0.277E-02 0.020017 0.639E-04 3592.7504
123 -247.558981 0.384E-03 0.737765 0.275E-02 0.020018 0.634E-04 3600.4100
124 -247.558984 0.381E-03 0.737769 0.273E-02 0.020019 0.629E-04 3635.2468
125 -247.558954 0.379E-03 0.737608 0.271E-02 0.020014 0.626E-04 3711.1815
128 -247.558894 0.377E-03 0.737154 0.269E-02 0.020005 0.621E-04 3734.4115
129 -247.558863 0.375E-03 0.736944 0.268E-02 0.020000 0.618E-04 3738.3007
131 -247.558911 0.373E-03 0.737115 0.266E-02 0.020010 0.612E-04 3776.6025
132 -247.558911 0.370E-03 0.737023 0.264E-02 0.020012 0.608E-04 3806.8546
134 -247.558872 0.366E-03 0.736888 0.261E-02 0.020004 0.602E-04 3858.7230
137 -247.558869 0.359E-03 0.737016 0.256E-02 0.020000 0.590E-04 3888.2821
138 -247.558912 0.359E-03 0.737355 0.256E-02 0.020005 0.588E-04 3898.9972
139 -247.558955 0.359E-03 0.737624 0.256E-02 0.020012 0.588E-04 3912.4447
140 -247.558983 0.357E-03 0.737805 0.255E-02 0.020016 0.585E-04 3929.5556
141 -247.558986 0.355E-03 0.737824 0.253E-02 0.020017 0.581E-04 3930.6622
142 -247.558990 0.352E-03 0.737928 0.251E-02 0.020016 0.577E-04 3962.0919
143 -247.558950 0.352E-03 0.737690 0.251E-02 0.020010 0.576E-04 3989.8969
144 -247.558883 0.356E-03 0.737207 0.254E-02 0.020000 0.581E-04 4014.6530
145 -247.558855 0.354E-03 0.737027 0.253E-02 0.019996 0.573E-04 4016.4294
146 -247.558844 0.352E-03 0.736813 0.252E-02 0.019997 0.569E-04 4038.7123
147 -247.558829 0.350E-03 0.736650 0.251E-02 0.019996 0.566E-04 4073.6913
148 -247.558839 0.347E-03 0.736791 0.249E-02 0.019995 0.562E-04 4078.9099
149 -247.558818 0.346E-03 0.736626 0.248E-02 0.019993 0.559E-04 4098.5234
150 -247.558830 0.344E-03 0.736838 0.247E-02 0.019993 0.555E-04 4115.0495
151 -247.558811 0.342E-03 0.736651 0.247E-02 0.019991 0.551E-04 4124.4222
152 -247.558787 0.341E-03 0.736447 0.246E-02 0.019988 0.548E-04 4154.6919
153 -247.558837 0.342E-03 0.736793 0.247E-02 0.019996 0.550E-04 4189.1863
154 -247.558833 0.340E-03 0.736839 0.245E-02 0.019994 0.547E-04 4226.2267
155 -247.558875 0.340E-03 0.737080 0.245E-02 0.020002 0.549E-04 4275.9791
157 -247.558883 0.336E-03 0.737156 0.242E-02 0.020003 0.542E-04 4278.4890
158 -247.558895 0.334E-03 0.737317 0.241E-02 0.020002 0.539E-04 4280.5362
159 -247.558902 0.332E-03 0.737401 0.239E-02 0.020003 0.536E-04 4314.4363
160 -247.558906 0.330E-03 0.737497 0.238E-02 0.020004 0.532E-04 4329.2475
162 -247.558944 0.326E-03 0.737747 0.235E-02 0.020009 0.526E-04 4346.3562
163 -247.558970 0.325E-03 0.737945 0.234E-02 0.020012 0.524E-04 4363.0247
164 -247.558976 0.323E-03 0.738044 0.233E-02 0.020012 0.521E-04 4368.6700
165 -247.558962 0.322E-03 0.737937 0.232E-02 0.020010 0.518E-04 4396.4831
167 -247.558941 0.318E-03 0.737917 0.229E-02 0.020004 0.514E-04 4409.5602
168 -247.558945 0.316E-03 0.737991 0.228E-02 0.020003 0.511E-04 4426.1016
169 -247.558963 0.315E-03 0.738264 0.228E-02 0.020003 0.508E-04 4450.8290
170 -247.558958 0.313E-03 0.738176 0.227E-02 0.020003 0.505E-04 4475.1945
171 -247.558984 0.312E-03 0.738364 0.226E-02 0.020007 0.503E-04 4490.1966
172 -247.558998 0.311E-03 0.738424 0.225E-02 0.020011 0.501E-04 4519.1871
173 -247.558993 0.309E-03 0.738424 0.224E-02 0.020009 0.499E-04 4521.9470
174 -247.559013 0.308E-03 0.738630 0.223E-02 0.020010 0.496E-04 4565.4172
175 -247.559010 0.306E-03 0.738574 0.222E-02 0.020010 0.493E-04 4577.9723
176 -247.559013 0.305E-03 0.738581 0.221E-02 0.020011 0.490E-04 4595.1307
177 -247.559025 0.303E-03 0.738571 0.220E-02 0.020015 0.489E-04 4619.4736
178 -247.559075 0.300E-03 0.738886 0.218E-02 0.020023 0.483E-04 4621.0647
180 -247.559106 0.297E-03 0.739066 0.216E-02 0.020029 0.479E-04 4650.3930
181 -247.559068 0.298E-03 0.738785 0.216E-02 0.020024 0.479E-04 4656.5848
182 -247.559045 0.297E-03 0.738599 0.216E-02 0.020021 0.478E-04 4681.0949
183 -247.559055 0.296E-03 0.738666 0.215E-02 0.020022 0.475E-04 4694.2489
185 -247.559037 0.293E-03 0.738543 0.213E-02 0.020019 0.471E-04 4698.9468
186 -247.559047 0.292E-03 0.738564 0.212E-02 0.020021 0.469E-04 4709.4488
187 -247.559051 0.290E-03 0.738619 0.211E-02 0.020021 0.467E-04 4723.2913
188 -247.559040 0.289E-03 0.738596 0.209E-02 0.020019 0.465E-04 4732.6310
189 -247.559024 0.288E-03 0.738475 0.209E-02 0.020017 0.463E-04 4760.5977
190 -247.559006 0.287E-03 0.738370 0.208E-02 0.020014 0.461E-04 4772.6260
191 -247.559019 0.285E-03 0.738536 0.207E-02 0.020014 0.459E-04 4790.3547
192 -247.558989 0.285E-03 0.738370 0.207E-02 0.020009 0.460E-04 4802.5710
193 -247.558958 0.284E-03 0.738111 0.204E-02 0.020005 0.459E-04 4817.6315
194 -247.558972 0.283E-03 0.738271 0.204E-02 0.020006 0.457E-04 4856.3228
196 -247.559002 0.284E-03 0.738507 0.205E-02 0.020010 0.458E-04 4861.5812
197 -247.558990 0.283E-03 0.738492 0.204E-02 0.020006 0.456E-04 4882.6046
198 -247.559028 0.284E-03 0.738759 0.205E-02 0.020011 0.457E-04 4896.0020
199 -247.559034 0.283E-03 0.738788 0.204E-02 0.020013 0.455E-04 4901.9777
201 -247.559010 0.283E-03 0.738626 0.204E-02 0.020009 0.454E-04 4926.0791
202 -247.558994 0.282E-03 0.738473 0.203E-02 0.020007 0.452E-04 4934.4278
203 -247.559000 0.281E-03 0.738465 0.202E-02 0.020009 0.450E-04 4958.6653
204 -247.559036 0.282E-03 0.738691 0.203E-02 0.020015 0.452E-04 4960.9829
205 -247.559018 0.281E-03 0.738636 0.202E-02 0.020011 0.451E-04 4972.0122
206 -247.559043 0.280E-03 0.738862 0.202E-02 0.020013 0.449E-04 4976.4625
207 -247.558997 0.283E-03 0.738571 0.203E-02 0.020005 0.453E-04 5000.5206
208 -247.558970 0.283E-03 0.738383 0.203E-02 0.020001 0.452E-04 5017.9851
210 -247.558984 0.280E-03 0.738566 0.202E-02 0.020001 0.448E-04 5031.6147
211 -247.558989 0.278E-03 0.738606 0.199E-02 0.020002 0.447E-04 5071.9200
215 -247.558992 0.276E-03 0.738533 0.198E-02 0.020005 0.443E-04 5102.1711
216 -247.558984 0.275E-03 0.738457 0.197E-02 0.020004 0.441E-04 5121.4094
218 -247.559023 0.274E-03 0.738726 0.197E-02 0.020010 0.439E-04 5133.6370
219 -247.559018 0.273E-03 0.738730 0.196E-02 0.020007 0.438E-04 5151.0281
220 -247.559021 0.272E-03 0.738785 0.195E-02 0.020007 0.436E-04 5162.0190
221 -247.559023 0.270E-03 0.738784 0.194E-02 0.020008 0.434E-04 5190.4907
222 -247.559016 0.269E-03 0.738718 0.193E-02 0.020007 0.432E-04 5196.1538
224 -247.558991 0.268E-03 0.738617 0.192E-02 0.020002 0.430E-04 5204.6512
226 -247.558984 0.266E-03 0.738548 0.191E-02 0.020002 0.428E-04 5222.4262
227 -247.558986 0.265E-03 0.738583 0.190E-02 0.020002 0.426E-04 5235.3663
228 -247.559059 0.274E-03 0.738978 0.193E-02 0.020016 0.448E-04 5253.1807
229 -247.559082 0.274E-03 0.739161 0.193E-02 0.020018 0.447E-04 5280.0027
230 -247.559081 0.271E-03 0.739066 0.191E-02 0.020022 0.443E-04 5284.9703
231 -247.559074 0.270E-03 0.739061 0.191E-02 0.020020 0.442E-04 5297.1006
232 -247.559042 0.271E-03 0.738844 0.191E-02 0.020015 0.443E-04 5329.5903
234 -247.559056 0.269E-03 0.738964 0.189E-02 0.020016 0.439E-04 5358.5857
237 -247.559030 0.268E-03 0.738628 0.189E-02 0.020016 0.438E-04 5374.8920
241 -247.559033 0.264E-03 0.738740 0.186E-02 0.020014 0.431E-04 5384.4350
242 -247.559016 0.263E-03 0.738618 0.186E-02 0.020012 0.430E-04 5406.3938
244 -247.559044 0.262E-03 0.738811 0.185E-02 0.020016 0.427E-04 5420.8857
245 -247.559052 0.261E-03 0.738843 0.184E-02 0.020018 0.426E-04 5429.5886
247 -247.559043 0.259E-03 0.738821 0.183E-02 0.020016 0.423E-04 5439.2875
248 -247.559043 0.258E-03 0.738777 0.182E-02 0.020017 0.421E-04 5468.3929
250 -247.559031 0.256E-03 0.738699 0.181E-02 0.020014 0.419E-04 5476.0139
251 -247.559012 0.256E-03 0.738573 0.181E-02 0.020011 0.418E-04 5496.1037
252 -247.559025 0.255E-03 0.738705 0.179E-02 0.020011 0.417E-04 5515.1142
253 -247.559046 0.254E-03 0.738809 0.179E-02 0.020015 0.418E-04 5517.6802
254 -247.559036 0.254E-03 0.738721 0.178E-02 0.020015 0.416E-04 5522.5622
255 -247.559036 0.253E-03 0.738715 0.178E-02 0.020015 0.414E-04 5535.0329
256 -247.559028 0.252E-03 0.738627 0.177E-02 0.020014 0.413E-04 5601.5450
259 -247.559007 0.249E-03 0.738480 0.176E-02 0.020011 0.409E-04 5604.5118
262 -247.559009 0.247E-03 0.738481 0.174E-02 0.020012 0.405E-04 5612.6111
263 -247.559013 0.246E-03 0.738560 0.174E-02 0.020011 0.404E-04 5634.4279
264 -247.559016 0.245E-03 0.738669 0.173E-02 0.020010 0.403E-04 5645.1348
265 -247.559000 0.245E-03 0.738569 0.173E-02 0.020007 0.402E-04 5662.1372
266 -247.558981 0.245E-03 0.738448 0.173E-02 0.020004 0.402E-04 5673.0704
267 -247.558985 0.244E-03 0.738465 0.172E-02 0.020005 0.401E-04 5681.5536
268 -247.559018 0.245E-03 0.738665 0.173E-02 0.020011 0.404E-04 5697.5071
269 -247.559006 0.245E-03 0.738538 0.172E-02 0.020010 0.402E-04 5714.4445
271 -247.559004 0.243E-03 0.738515 0.171E-02 0.020009 0.399E-04 5725.7455
272 -247.558996 0.242E-03 0.738452 0.171E-02 0.020008 0.398E-04 5744.9691
273 -247.558977 0.242E-03 0.738326 0.170E-02 0.020005 0.398E-04 5751.1835
275 -247.559006 0.243E-03 0.738567 0.171E-02 0.020009 0.397E-04 5768.5408
277 -247.559002 0.241E-03 0.738543 0.170E-02 0.020008 0.394E-04 5798.8178
278 -247.558987 0.241E-03 0.738455 0.170E-02 0.020005 0.394E-04 5827.4991
281 -247.558990 0.240E-03 0.738450 0.168E-02 0.020007 0.392E-04 5831.2678
282 -247.558987 0.239E-03 0.738430 0.168E-02 0.020006 0.391E-04 5838.4122
283 -247.558980 0.238E-03 0.738358 0.167E-02 0.020006 0.389E-04 5864.8120
286 -247.559003 0.237E-03 0.738411 0.166E-02 0.020013 0.389E-04 5869.0021
287 -247.559005 0.236E-03 0.738405 0.166E-02 0.020013 0.388E-04 5878.5453
288 -247.559007 0.235E-03 0.738439 0.165E-02 0.020013 0.387E-04 5893.8942
289 -247.558981 0.236E-03 0.738263 0.165E-02 0.020009 0.387E-04 5916.1675
========== ======================= ===================== ===================== ===========
Overlap of perturbed states:
2.000366085884481E-002
-------
.. >>>>> [ RES MEM : 9.593521 GB ] [ VIRT MEM : 21.085331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37951.397577 s ] [ CPU TIME: 4715497.627895 s ] <<<<< ..
* Number of generators 10485739
* Number of comb teeth 100
Using 1/c_max^2 weight in selection
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.593521 GB ] [ VIRT MEM : 21.085331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37951.656644 s ] [ CPU TIME: 4715497.886836 s ] <<<<< ..
* Number of selectors 10485739
* pt2_n_tasks_max 870
Using 1/c_max^2 weight in selection
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -247.44110010
# PT2 -0.11784258 0.00023598
# rPT2 -0.11553152 0.00023135
#
# E+PT2 -247.55894268 0.00023598
# E+rPT2 -247.55663163 0.00023135
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.656881530749907E-003
E = -247.441100103902
Variance = 0.737983766634196 +/- 1.658030298489606E-003
PT norm = 0.141434298735649 +/- 1.367469911732970E-004
PT2 = -0.117842578441454 +/- 2.359766757614362E-004
rPT2 = -0.115531524996911 +/- 2.313488517901431E-004
E+PT2 = -247.558942682343 +/- 2.359766757614362E-004
E+rPT2 = -247.556631628898 +/- 2.313488517901431E-004
-----
Energy components
=================
State 1
---------
Vnn = 206.521977569841
Ven = -988.743107541992
Vee = 287.652125835702
Vecp = 0.000000000000000E+000
T = 247.127904032547
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1206 -247.62224002
-0.1266 -247.60173008
-0.1320 -247.60120619
-0.1376 -247.60779174
-0.1526 -247.60066334
-0.1884 -247.59217375
-0.2424 -247.58869570
=========== ===================
Wall time: 10:32:48
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