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Ec/benzene/cc-pvdz/benzene.localized.nofci.out
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2020-11-26 20:15:38 +01:00

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Date: 14/11/2020 10:53:36
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : benzene.localized
Task server running : tcp://172.28.0.158:41279
* mo_num 114
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028758 s ] [ CPU TIME: 1.567772 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019279 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.030859 s ] [ CPU TIME: 1.673227 s ] <<<<< ..
* N_int 2
MO map initialized: 21487290
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045139 s ] [ CPU TIME: 2.388152 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019485 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.055715 s ] [ CPU TIME: 2.918328 s ] <<<<< ..
AO map initialized : 26357430
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.019909 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088651 s ] [ CPU TIME: 4.728153 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019947 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092202 s ] [ CPU TIME: 4.949134 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.019981 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111615 s ] [ CPU TIME: 6.178784 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020035 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116027 s ] [ CPU TIME: 6.430402 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120318 s ] [ CPU TIME: 6.707283 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020218 GB ] [ VIRT MEM : 4.922047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121569 s ] [ CPU TIME: 6.790053 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021687 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255005 s ] [ CPU TIME: 14.632721 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.021828 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.258738 s ] [ CPU TIME: 14.870516 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.021854 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.264217 s ] [ CPU TIME: 15.219553 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.021866 GB ] [ VIRT MEM : 5.078316 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.280467 s ] [ CPU TIME: 16.256334 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 1.392503 0.000000
C 6.000000 -1.205943 0.696252 0.000000
C 6.000000 -1.205943 -0.696252 0.000000
C 6.000000 0.000000 -1.392503 0.000000
C 6.000000 1.205943 -0.696252 0.000000
C 6.000000 1.205943 0.696252 0.000000
H 1.000000 -2.141717 1.236521 0.000000
H 1.000000 -2.141717 -1.236521 0.000000
H 1.000000 0.000000 -2.473042 0.000000
H 1.000000 2.141717 -1.236521 0.000000
H 1.000000 2.141717 1.236521 0.000000
H 1.000000 0.000000 2.473042 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 160.661808013916 MB
Number of AO integrals : 13722502
cpu time : 524.646398000000 s
wall time : 8.46710491180420 s ( x 61.9629027235245 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.176579 GB ] [ VIRT MEM : 5.305435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.638096 s ] [ CPU TIME: 531.867366 s ] <<<<< ..
Buffers : 51.06487 MB / core
5.833333 % in 6.27956414222717 s 291.939537048340 MB
Molecular integrals provided:
Size of MO map 285.647098541260 MB
Number of MO integrals: 14842932
cpu time : 498.935280000000 s
wall time : 8.96875905990601 s ( x 55.6303582990029 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.115196 GB ] [ VIRT MEM : 6.310402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.560307 s ] [ CPU TIME: 1030.553030 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.115196 GB ] [ VIRT MEM : 6.310402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.575034 s ] [ CPU TIME: 1031.567280 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 83729073
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.739067 GB ] [ VIRT MEM : 6.934429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.051362 s ] [ CPU TIME: 1044.183158 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.739067 GB ] [ VIRT MEM : 6.934429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18.051978 s ] [ CPU TIME: 1044.183616 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 4.234360 GB ] [ VIRT MEM : 9.430038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.790568 s ] [ CPU TIME: 1046.906528 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.234505 GB ] [ VIRT MEM : 9.430038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.905832 s ] [ CPU TIME: 1052.000671 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 4.234505 GB ] [ VIRT MEM : 9.430038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.906635 s ] [ CPU TIME: 1052.057309 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.234982 GB ] [ VIRT MEM : 11.925648 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.908045 s ] [ CPU TIME: 1052.146503 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 4.250938 GB ] [ VIRT MEM : 11.943260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.911539 s ] [ CPU TIME: 1052.373982 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 4.250938 GB ] [ VIRT MEM : 11.943260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.912329 s ] [ CPU TIME: 1052.428878 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 4.250938 GB ] [ VIRT MEM : 11.943260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.914057 s ] [ CPU TIME: 1052.548406 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 4.250938 GB ] [ VIRT MEM : 11.943260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.914848 s ] [ CPU TIME: 1052.602933 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.584629 GB ] [ VIRT MEM : 13.840729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.782281 s ] [ CPU TIME: 1101.859626 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 5.584881 GB ] [ VIRT MEM : 13.840729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.823386 s ] [ CPU TIME: 1102.030804 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.587246 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.866996 s ] [ CPU TIME: 1104.799781 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 5.587246 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.868385 s ] [ CPU TIME: 1104.891883 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 5.587620 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.901174 s ] [ CPU TIME: 1107.061322 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 5.587620 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.925379 s ] [ CPU TIME: 1108.741311 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.960603 s ] [ CPU TIME: 1111.200436 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.961454 s ] [ CPU TIME: 1111.259730 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.974284 s ] [ CPU TIME: 1112.168067 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.983329 s ] [ CPU TIME: 1112.808478 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.983687 s ] [ CPU TIME: 1112.834235 s ] <<<<< ..
* Nuclear repulsion energy 203.8798185608473
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 5.587784 GB ] [ VIRT MEM : 13.906948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.985163 s ] [ CPU TIME: 1112.938177 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 10.266502 GB ] [ VIRT MEM : 18.586655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.677254 s ] [ CPU TIME: 1131.382324 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 10.266502 GB ] [ VIRT MEM : 18.586655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.677900 s ] [ CPU TIME: 1131.382807 s ] <<<<< ..
* Target maximum memory (GB) 170
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 10.266502 GB ] [ VIRT MEM : 18.586655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.731433 s ] [ CPU TIME: 1131.383604 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 10.266743 GB ] [ VIRT MEM : 18.586655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.756360 s ] [ CPU TIME: 1131.420116 s ] <<<<< ..
* Energy of state 1 -230.7208365137104
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 23.579113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.964183 s ] [ CPU TIME: 1149.888092 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 23.579113 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.965073 s ] [ CPU TIME: 1149.951253 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 26.698750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.966606 s ] [ CPU TIME: 1150.059593 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 26.698750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.967035 s ] [ CPU TIME: 1150.089974 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 10.266830 GB ] [ VIRT MEM : 26.698750 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.967414 s ] [ CPU TIME: 1150.117009 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 6
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7208365137104
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 108
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
109 110 111 112 113 114
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 10.268024 GB ] [ VIRT MEM : 33.562145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35.214192 s ] [ CPU TIME: 1168.424994 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 10.267563 GB ] [ VIRT MEM : 33.562145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36.148101 s ] [ CPU TIME: 1181.770961 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.267563 GB ] [ VIRT MEM : 33.562145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.246738 s ] [ CPU TIME: 1212.125192 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.267593 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.477037 s ] [ CPU TIME: 1221.411130 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2460240610910682E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.72083651
# PT2 -0.69119436 0.00000000
# rPT2 -0.57390220 0.00000000
#
# E+PT2 -231.41203088 0.00000000
# E+rPT2 -231.29473871 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.720836513710
Variance = 2.43712698275882
PT norm = 0.452080269734104
PT2 = -0.691194363438119
rPT2 = -0.573902200103232
E+PT2 = -231.412030877149 +/- 0.000000000000000E+000
E+rPT2 = -231.294738713814 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 10.267593 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.478793 s ] [ CPU TIME: 1221.537233 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 = 203.879818560847
Ven = -945.029282929012
Vee = 279.742436026415
Vecp = 0.000000000000000E+000
T = 230.686191828039
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 10.268970 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.559873 s ] [ CPU TIME: 1227.266456 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 10.268970 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.592014 s ] [ CPU TIME: 1229.504849 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 10.268970 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.608470 s ] [ CPU TIME: 1230.655058 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 10.269600 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.812512 s ] [ CPU TIME: 1279.753799 s ] <<<<< ..
* Energy of state 1 -230.7516384188810
* S^2 of state 1 0.000000000000000
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 5
* Number of unique alpha determinants 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.269768 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.055506 s ] [ CPU TIME: 1304.225810 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 10.269768 GB ] [ VIRT MEM : 33.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 44.055901 s ] [ CPU TIME: 1304.254615 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7516384188810
.. >>>>> [ RES MEM : 13.700886 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.265324 s ] [ CPU TIME: 1335.845468 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 13.700886 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 48.265612 s ] [ CPU TIME: 1335.845706 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7062585465610028E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -231.4027955124 0.00 2.3335883594 0.1899597252 0.5278
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.701134 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.735230 s ] [ CPU TIME: 1384.611729 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 13.701134 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.735525 s ] [ CPU TIME: 1384.611973 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5097691769768928E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.75163842
# PT2 -0.65115709 0.00000000
# rPT2 -0.54720935 0.00000000
#
# E+PT2 -231.40279551 0.00000000
# E+rPT2 -231.29884777 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.751638418881
Variance = 2.33358835940587
PT norm = 0.435843693560030
PT2 = -0.651157093510398
rPT2 = -0.547209354831042
E+PT2 = -231.402795512391 +/- 0.000000000000000E+000
E+rPT2 = -231.298847773712 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.073294140629
Vee = 279.698576328587
Vecp = 0.000000000000000E+000
T = 230.743260832314
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5739 -231.38308443
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.701141 GB ] [ VIRT MEM : 36.993805 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 63.717020 s ] [ CPU TIME: 1436.514017 s ] <<<<< ..
* Energy of state 1 -230.7856721893058
* S^2 of state 1 0.000000000000000
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 10
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.701321 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.247878 s ] [ CPU TIME: 1456.372206 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 13.701321 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.248270 s ] [ CPU TIME: 1456.401210 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.7856721893058
.. >>>>> [ RES MEM : 13.701321 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.710000 s ] [ CPU TIME: 1486.245677 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 13.701321 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 67.710289 s ] [ CPU TIME: 1486.245915 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7116737589240074E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
9 -231.3980307487 0.00 2.2258550202 0.1766573191 0.5413
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.701603 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.991028 s ] [ CPU TIME: 1537.734157 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 13.701603 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 76.991319 s ] [ CPU TIME: 1537.734396 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1086362438845150
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.78567219
# PT2 -0.61235856 0.00000000
# rPT2 -0.52042217 0.00000000
#
# E+PT2 -231.39803075 0.00000000
# E+rPT2 -231.30609436 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -230.785672189306
Variance = 2.22585502018270
PT norm = 0.420306220658787
PT2 = -0.612358559369508
rPT2 = -0.520422173403172
E+PT2 = -231.398030748675 +/- 0.000000000000000E+000
E+rPT2 = -231.306094362709 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.121051897356
Vee = 279.654495911623
Vecp = 0.000000000000000E+000
T = 230.801065235581
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5472 -231.44688131
-0.5739 -231.41609706
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.701603 GB ] [ VIRT MEM : 36.993843 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 82.021763 s ] [ CPU TIME: 1592.806828 s ] <<<<< ..
* Energy of state 1 -230.8213376974238
* S^2 of state 1 0.6213431454103575E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.701706 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.374911 s ] [ CPU TIME: 1628.923422 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 13.701706 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.375298 s ] [ CPU TIME: 1628.951497 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8213376974238
.. >>>>> [ RES MEM : 13.701706 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.849034 s ] [ CPU TIME: 1658.738539 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 13.701706 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.849323 s ] [ CPU TIME: 1658.738775 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7225041836500167E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
19 -231.3977646755 0.00 2.1422834259 0.1623630282 0.6140
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.701744 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.668557 s ] [ CPU TIME: 1714.163397 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 13.701744 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96.668890 s ] [ CPU TIME: 1714.163677 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1665417266364343
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.82133770
# PT2 -0.57642698 0.00000000
# rPT2 -0.49590959 0.00000000
#
# E+PT2 -231.39776468 0.00000000
# E+rPT2 -231.31724729 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 6.213431454103575E-003
E = -230.821337697424
Variance = 2.14228342585510
PT norm = 0.402942959041483
PT2 = -0.576426978125089
rPT2 = -0.495909594610336
E+PT2 = -231.397764675549 +/- 0.000000000000000E+000
E+rPT2 = -231.317247292034 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.169777085616
Vee = 279.615185849643
Vecp = 0.000000000000000E+000
T = 230.853434977702
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5204 -231.54288021
-0.5472 -231.49361795
-0.5739 -231.45677217
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.702122 GB ] [ VIRT MEM : 36.993889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101.755456 s ] [ CPU TIME: 1790.167181 s ] <<<<< ..
* Energy of state 1 -230.8579362131992
* S^2 of state 1 0.9013424240379457E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 34
* Number of unique alpha determinants 34
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.702240 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.410026 s ] [ CPU TIME: 1830.996810 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 13.702240 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 103.410410 s ] [ CPU TIME: 1831.024955 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8579362131992
.. >>>>> [ RES MEM : 13.702240 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.930718 s ] [ CPU TIME: 1871.713366 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 13.702240 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 105.930967 s ] [ CPU TIME: 1871.713612 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7441650331020355E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
39 -231.4023884747 0.00 2.0483989303 0.1518747882 0.7748
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.702660 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.534991 s ] [ CPU TIME: 1952.082079 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 13.702660 GB ] [ VIRT MEM : 36.993946 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 115.535283 s ] [ CPU TIME: 1952.082319 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2230452436455853
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.85793621
# PT2 -0.54445226 0.00000000
# rPT2 -0.47266618 0.00000000
#
# E+PT2 -231.40238847 0.00000000
# E+rPT2 -231.33060240 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 9.013424240379457E-003
E = -230.857936213199
Variance = 2.04839893029974
PT norm = 0.389711159960792
PT2 = -0.544452261472299
rPT2 = -0.472666184771741
E+PT2 = -231.402388474671 +/- 0.000000000000000E+000
E+rPT2 = -231.330602397971 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.130960070334
Vee = 279.523352423221
Vecp = 0.000000000000000E+000
T = 230.869852873066
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4959 -231.60218505
-0.5204 -231.57243309
-0.5472 -231.53037301
-0.5739 -231.49353113
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.703568 GB ] [ VIRT MEM : 37.005829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 120.764131 s ] [ CPU TIME: 2033.588556 s ] <<<<< ..
* Energy of state 1 -230.8919299153163
* S^2 of state 1 0.1301827644806566E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 47
* Number of unique alpha determinants 46
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.703808 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.545621 s ] [ CPU TIME: 2076.655911 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 13.703808 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 122.546032 s ] [ CPU TIME: 2076.685531 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.8919299153163
.. >>>>> [ RES MEM : 13.703808 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.042162 s ] [ CPU TIME: 2117.354063 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 13.703808 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125.042450 s ] [ CPU TIME: 2117.354299 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7874867320060730E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
4 -231.3372398023 0.762E-01 1.8567713692 0.1162292284 1.0158
76 -231.4013341523 0.00 1.9624681055 0.1394504323 1.2774
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.706070 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.716500 s ] [ CPU TIME: 2236.556617 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 13.706070 GB ] [ VIRT MEM : 37.006012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 134.716793 s ] [ CPU TIME: 2236.556858 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2751292351202042
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.89192992
# PT2 -0.50940424 0.00000000
# rPT2 -0.44706134 0.00000000
#
# E+PT2 -231.40133415 0.00000000
# E+rPT2 -231.33899126 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 1.301827644806566E-003
E = -230.891929915316
Variance = 1.96246810552743
PT norm = 0.373430625871121
PT2 = -0.509404236958520
rPT2 = -0.447061339836494
E+PT2 = -231.401334152275 +/- 0.000000000000000E+000
E+rPT2 = -231.338991255153 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.145246656320
Vee = 279.468246216387
Vecp = 0.000000000000000E+000
T = 230.905251963769
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4727 -231.48546095
-0.4959 -231.53805988
-0.5204 -231.54570302
-0.5472 -231.52762775
-0.5739 -231.50279207
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.707275 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 139.755499 s ] [ CPU TIME: 2308.800334 s ] <<<<< ..
* Energy of state 1 -230.9241063367976
* S^2 of state 1 0.7802530340534659E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 94
* Number of unique alpha determinants 94
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.707458 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.322363 s ] [ CPU TIME: 2340.817230 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 13.707458 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.322749 s ] [ CPU TIME: 2340.845467 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9241063367976
.. >>>>> [ RES MEM : 13.707458 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.819229 s ] [ CPU TIME: 2381.518693 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 13.707458 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.819517 s ] [ CPU TIME: 2381.518929 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8741301298141480E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.3117577660 0.109 1.7535498615 0.0967829760 1.0705
154 -231.4033780053 0.00 1.8817495399 0.1289146289 2.0064
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.707924 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.699221 s ] [ CPU TIME: 2551.824046 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 13.707924 GB ] [ VIRT MEM : 37.006081 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.699514 s ] [ CPU TIME: 2551.824286 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3222545859752756
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.92410634
# PT2 -0.47927167 0.00000000
# rPT2 -0.42454199 0.00000000
#
# E+PT2 -231.40337801 0.00000000
# E+rPT2 -231.34864833 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 7.802530340534659E-003
E = -230.924106336798
Variance = 1.88174953992077
PT norm = 0.359046833797543
PT2 = -0.479271668456220
rPT2 = -0.424541994765522
E+PT2 = -231.403378005254 +/- 0.000000000000000E+000
E+rPT2 = -231.348648331563 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.148660127126
Vee = 279.419292619663
Vecp = 0.000000000000000E+000
T = 230.925442609818
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4471 -231.53070667
-0.4727 -231.50695980
-0.4959 -231.53049074
-0.5204 -231.53786670
-0.5472 -231.52735273
-0.5739 -231.50906898
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.716515 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.800157 s ] [ CPU TIME: 2628.828255 s ] <<<<< ..
* Energy of state 1 -230.9726125317765
* S^2 of state 1 0.1976547358029221E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 139
* Number of unique alpha determinants 140
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.716721 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.324196 s ] [ CPU TIME: 2659.885836 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 13.716721 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 161.324584 s ] [ CPU TIME: 2659.913848 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -230.9726125317765
.. >>>>> [ RES MEM : 13.716721 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.820562 s ] [ CPU TIME: 2700.048069 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 13.716721 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163.820864 s ] [ CPU TIME: 2700.048319 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1047416925430298E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.3187281401 0.951E-01 1.5663991323 0.0852377759 1.3006
172 -231.4018977288 0.392E-02 1.7312956390 0.1127115899 2.3112
288 -231.4032137928 0.277E-02 1.7571103936 0.1123146514 3.3313
313 -231.4028899044 0.00 1.7473813548 0.1125153063 3.4512
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.716839 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.533042 s ] [ CPU TIME: 2980.046861 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 13.716839 GB ] [ VIRT MEM : 37.011696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 175.533335 s ] [ CPU TIME: 2980.047101 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3929624623335921
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -230.97261253
# PT2 -0.43027737 0.00000000
# rPT2 -0.38676086 0.00000000
#
# E+PT2 -231.40288990 0.00000000
# E+rPT2 -231.35937339 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.976547358029221E-002
E = -230.972612531776
Variance = 1.74738135479464
PT norm = 0.335433013080129
PT2 = -0.430277372656686
rPT2 = -0.386760856443062
E+PT2 = -231.402889904433 +/- 0.000000000000000E+000
E+rPT2 = -231.359373388220 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.166270228398
Vee = 279.350245239802
Vecp = 0.000000000000000E+000
T = 230.963593895972
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4245 -231.46916447
-0.4471 -231.48843357
-0.4727 -231.49135351
-0.4959 -231.50813545
-0.5204 -231.51797548
-0.5472 -231.51558560
-0.5739 -231.50522412
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 13.728573 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 181.015728 s ] [ CPU TIME: 3078.886852 s ] <<<<< ..
* Energy of state 1 -231.0258009192090
* S^2 of state 1 0.1265929820460627E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 222
* Number of unique alpha determinants 222
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.728706 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.619185 s ] [ CPU TIME: 3110.310839 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 13.728706 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 182.619573 s ] [ CPU TIME: 3110.339227 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0258009192090
.. >>>>> [ RES MEM : 13.728706 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.134320 s ] [ CPU TIME: 3150.965955 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 13.728706 GB ] [ VIRT MEM : 37.147038 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 185.134610 s ] [ CPU TIME: 3150.966192 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1393990516662598E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.3219359500 0.870E-01 1.3744443059 0.0717253089 1.7588
226 -231.4008737770 0.360E-02 1.5722332520 0.0955836468 2.9428
340 -231.4041148324 0.343E-02 1.6013000800 0.0957380609 3.9958
462 -231.4034160847 0.277E-02 1.5947440477 0.0957297285 5.0032
568 -231.4070044401 0.296E-02 1.6219335564 0.0961210655 6.0052
629 -231.4065686194 0.00 1.6105660445 0.0963212540 6.4366
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.726776 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.005029 s ] [ CPU TIME: 3638.723952 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 13.726776 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 200.005332 s ] [ CPU TIME: 3638.724203 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4663849506047681
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.02580092
# PT2 -0.38076770 0.00000000
# rPT2 -0.34731398 0.00000000
#
# E+PT2 -231.40656862 0.00000000
# E+rPT2 -231.37311490 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.265929820460627E-002
E = -231.025800919209
Variance = 1.61056604451397
PT norm = 0.310356656188569
PT2 = -0.380767700147843
rPT2 = -0.347313981868456
E+PT2 = -231.406568619357 +/- 0.000000000000000E+000
E+rPT2 = -231.373114901077 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.190200180213
Vee = 279.285456328027
Vecp = 0.000000000000000E+000
T = 230.999124372129
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3868 -231.49410344
-0.4245 -231.48282195
-0.4471 -231.48895851
-0.4727 -231.49041733
-0.4959 -231.50044332
-0.5204 -231.50802591
-0.5472 -231.50820834
=========== ===================
* Number of unique alpha determinants 359
* Number of unique beta determinants 358
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.271331 s ] [ CPU TIME: 3727.737147 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.272569 s ] [ CPU TIME: 3727.809136 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.273839 s ] [ CPU TIME: 3727.899372 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.274674 s ] [ CPU TIME: 3727.959645 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.727062 GB ] [ VIRT MEM : 37.158752 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.275055 s ] [ CPU TIME: 3727.986897 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.2882659435272217E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.0258718299 0.012694 0.156E-01
2 -231.0827085768 0.017164 0.227E-03
3 -231.0834507304 0.017652 0.920E-05
4 -231.0834829164 0.017757 0.619E-06
5 -231.0834841311 0.017796 0.891E-07
6 -231.0834842233 0.017808 0.168E-08
7 -231.0834842297 0.017811 0.115E-09
8 -231.0834842301 0.017811 0.423E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.729374 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.331611 s ] [ CPU TIME: 3732.019996 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.729374 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 205.332033 s ] [ CPU TIME: 3732.050234 s ] <<<<< ..
* Energy of state 1 -231.0834842301263
* S^2 of state 1 0.1781149376859261E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.729469 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.865946 s ] [ CPU TIME: 3764.979810 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 13.729469 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 206.866348 s ] [ CPU TIME: 3765.009219 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 50
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.0834842301263
.. >>>>> [ RES MEM : 13.729469 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.363905 s ] [ CPU TIME: 3805.677625 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 13.729469 GB ] [ VIRT MEM : 37.188473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 209.364208 s ] [ CPU TIME: 3805.677876 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 50
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2087283730506897E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4128769587 0.614E-03 1.4582571122 0.0802961838 2.9167
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.730610 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.157231 s ] [ CPU TIME: 4092.815657 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 13.730610 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221.157527 s ] [ CPU TIME: 4092.815901 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 50
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5422153867501331
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.08348423
# PT2 -0.32948375 0.00034900
# rPT2 -0.30498907 0.00032305
#
# E+PT2 -231.41296798 0.00034900
# E+rPT2 -231.38847330 0.00032305
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 1.781149376859261E-002
E = -231.083484230126
Variance = 1.45870616810614
PT norm = 0.283395995543599
PT2 = -0.329483747916080
rPT2 = -0.304989072038156
E+PT2 = -231.412967978042 +/- 3.489982816848579E-004
E+rPT2 = -231.388473302164 +/- 3.230528447827620E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.190147253328
Vee = 279.202119662611
Vecp = 0.000000000000000E+000
T = 231.024724799744
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3473 -231.49914441
-0.3868 -231.49693963
-0.4245 -231.49000068
-0.4471 -231.49204656
-0.4727 -231.49236793
-0.4959 -231.49836859
-0.5204 -231.50363286
=========== ===================
* Number of unique alpha determinants 647
* Number of unique beta determinants 648
.. >>>>> [ RES MEM : 13.730675 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.553478 s ] [ CPU TIME: 4161.247104 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.5433950573205948E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.0835466997 0.017808 0.151E-01
2 -231.1382865959 0.020329 0.240E-03
3 -231.1390893415 0.020521 0.126E-04
4 -231.1391358434 0.020611 0.120E-05
5 -231.1391392345 0.020629 0.601E-07
6 -231.1391394430 0.020629 0.353E-08
7 -231.1391394547 0.020628 0.235E-09
8 -231.1391394554 0.020628 0.987E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.733215 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.598200 s ] [ CPU TIME: 4164.457404 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.733215 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 225.598620 s ] [ CPU TIME: 4164.487868 s ] <<<<< ..
* Energy of state 1 -231.1391394554482
* S^2 of state 1 0.2062811121234618E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.733448 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.983769 s ] [ CPU TIME: 4203.009857 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.733448 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 226.984179 s ] [ CPU TIME: 4203.039554 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.1391394554482
.. >>>>> [ RES MEM : 13.733448 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.170531 s ] [ CPU TIME: 4241.645041 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.733448 GB ] [ VIRT MEM : 37.185410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 229.170838 s ] [ CPU TIME: 4241.645295 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3473619818687439E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4237328220 0.101E-03 1.3312925749 0.0662422520 4.9457
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.750793 GB ] [ VIRT MEM : 37.197159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.228481 s ] [ CPU TIME: 4675.082853 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 13.750793 GB ] [ VIRT MEM : 37.197159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 243.228827 s ] [ CPU TIME: 4675.083136 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 64
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6097818896413556
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.13913946
# PT2 -0.28445512 0.00014761
# rPT2 -0.26678354 0.00013844
#
# E+PT2 -231.42359457 0.00014761
# E+rPT2 -231.40592300 0.00013844
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 2.062811121234618E-002
E = -231.139139455448
Variance = 1.32949357229247
PT norm = 0.257370116910287
PT2 = -0.284455117129357
rPT2 = -0.266783541524032
E+PT2 = -231.423594572578 +/- 1.476112337025684E-004
E+rPT2 = -231.405922996972 +/- 1.384409888397065E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.194007579065
Vee = 279.126717318312
Vecp = 0.000000000000000E+000
T = 231.048332244458
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3050 -231.52777162
-0.3473 -231.51373803
-0.3868 -231.50742408
-0.4245 -231.50029214
-0.4471 -231.49984158
-0.4727 -231.49890206
-0.4959 -231.50216653
=========== ===================
* Number of unique alpha determinants 1141
* Number of unique beta determinants 1142
.. >>>>> [ RES MEM : 13.751240 GB ] [ VIRT MEM : 37.197159 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 248.267652 s ] [ CPU TIME: 4748.965790 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1028838381171227E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.1391569159 0.020638 0.162E-01
2 -231.2013734526 0.018449 0.382E-03
3 -231.2027383111 0.018689 0.661E-04
4 -231.2028290911 0.018448 0.854E-05
5 -231.2028407763 0.018480 0.295E-06
6 -231.2028416821 0.018471 0.150E-07
7 -231.2028417389 0.018468 0.125E-08
8 -231.2028417435 0.018468 0.114E-09
9 -231.2028417440 0.018468 0.774E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.757328 GB ] [ VIRT MEM : 37.383183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 248.352352 s ] [ CPU TIME: 4755.040448 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.755878 GB ] [ VIRT MEM : 37.380882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 248.353031 s ] [ CPU TIME: 4755.089369 s ] <<<<< ..
* Energy of state 1 -231.2028417439765
* S^2 of state 1 0.1846768718126990E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.757332 GB ] [ VIRT MEM : 37.381367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.968483 s ] [ CPU TIME: 4789.599235 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.757332 GB ] [ VIRT MEM : 37.381367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 249.968902 s ] [ CPU TIME: 4789.629334 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 81
* pt2_n_tasks_max 1
* PT2 Energy denominator -231.2028417439765
.. >>>>> [ RES MEM : 13.757027 GB ] [ VIRT MEM : 37.380619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.461558 s ] [ CPU TIME: 4830.386362 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.757027 GB ] [ VIRT MEM : 37.380619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 252.461875 s ] [ CPU TIME: 4830.386627 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 81
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.6246259212493897E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4389777167 0.751E-03 1.1837285951 0.0517951637 9.2471
10 -231.4387419827 0.276E-03 1.1822779982 0.0517542088 10.3322
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.808723 GB ] [ VIRT MEM : 37.426128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.947491 s ] [ CPU TIME: 5674.199514 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 13.808723 GB ] [ VIRT MEM : 37.426128 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 271.947801 s ] [ CPU TIME: 5674.199772 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 81
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6817085164945721
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.20284174
# PT2 -0.23601064 0.00023303
# rPT2 -0.22439188 0.00022156
#
# E+PT2 -231.43885239 0.00023303
# E+rPT2 -231.42723362 0.00022156
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 1.846768718126990E-002
E = -231.202841743977
Variance = 1.18263696995183
PT norm = 0.227549764524281
PT2 = -0.236010642784173
rPT2 = -0.224391879159154
E+PT2 = -231.438852386761 +/- 2.330341661349813E-004
E+rPT2 = -231.427233623136 +/- 2.215619339469116E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.181216963768
Vee = 279.029587610301
Vecp = 0.000000000000000E+000
T = 231.068969048643
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2668 -231.54003721
-0.3050 -231.53494411
-0.3473 -231.52496360
-0.3868 -231.51811427
-0.4245 -231.51116905
-0.4471 -231.50925906
-0.4727 -231.50743264
=========== ===================
* Number of unique alpha determinants 2076
* Number of unique beta determinants 2078
.. >>>>> [ RES MEM : 13.810757 GB ] [ VIRT MEM : 37.427681 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276.398276 s ] [ CPU TIME: 5744.969921 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.1984363421797752E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.2028876971 0.018465 0.151E-01
2 -231.2612064438 0.015221 0.346E-03
3 -231.2624509211 0.016009 0.305E-04
4 -231.2625333685 0.016015 0.424E-05
5 -231.2625419552 0.016046 0.393E-06
6 -231.2625430319 0.016046 0.307E-07
7 -231.2625431338 0.016047 0.233E-08
8 -231.2625431421 0.016046 0.179E-09
9 -231.2625431427 0.016046 0.135E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.824596 GB ] [ VIRT MEM : 37.658314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276.593004 s ] [ CPU TIME: 5758.940234 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.818592 GB ] [ VIRT MEM : 37.649872 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 276.594295 s ] [ CPU TIME: 5759.033415 s ] <<<<< ..
* Energy of state 1 -231.2625431427475
* S^2 of state 1 0.1604584048997788E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.817917 GB ] [ VIRT MEM : 37.649670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.204114 s ] [ CPU TIME: 5806.294603 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.817917 GB ] [ VIRT MEM : 37.649670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 278.204526 s ] [ CPU TIME: 5806.324784 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 97
* pt2_n_tasks_max 2
* PT2 Energy denominator -231.2625431427475
.. >>>>> [ RES MEM : 13.816498 GB ] [ VIRT MEM : 37.649670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.375045 s ] [ CPU TIME: 5845.209161 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.816498 GB ] [ VIRT MEM : 37.649670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 280.375360 s ] [ CPU TIME: 5845.209425 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 97
* pt2_n_tasks_max 2
* Number of tasks 10591
* Number of fragmented tasks 351
* Number of threads for PT2 72
* Memory (Gb) 0.1179516196250916
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4545000302 0.254E-03 1.0509495517 0.0387337414 9.5739
6 -231.4546595824 0.231E-03 1.0521729533 0.0387531649 10.6376
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.959873 GB ] [ VIRT MEM : 37.782871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.597230 s ] [ CPU TIME: 6742.638717 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 13.959873 GB ] [ VIRT MEM : 37.782871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.597548 s ] [ CPU TIME: 6742.638982 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 97
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7449847875273248
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.26254314
# PT2 -0.19211644 0.00023095
# rPT2 -0.18494908 0.00022234
#
# E+PT2 -231.45465958 0.00023095
# E+rPT2 -231.44749222 0.00022234
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 1.604584048997788E-002
E = -231.262543142748
Variance = 1.05217295332037
PT norm = 0.196858235458473
PT2 = -0.192116439633576
rPT2 = -0.184949077539534
E+PT2 = -231.454659582381 +/- 2.309540853801204E-004
E+rPT2 = -231.447492220287 +/- 2.223377922603088E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.308536238437
Vee = 279.034170289675
Vecp = 0.000000000000000E+000
T = 231.132004245167
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2244 -231.54248570
-0.2668 -231.54135123
-0.3050 -231.53819527
-0.3473 -231.53132569
-0.3868 -231.52550988
-0.4245 -231.51945972
-0.4471 -231.51707681
=========== ===================
* Number of unique alpha determinants 4046
* Number of unique beta determinants 4048
.. >>>>> [ RES MEM : 13.961369 GB ] [ VIRT MEM : 37.778965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 304.957951 s ] [ CPU TIME: 6816.658226 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.3924364224076271E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.2625570504 0.016048 0.124E-01
2 -231.3133473851 0.010058 0.351E-03
3 -231.3145684097 0.010373 0.510E-04
4 -231.3146575428 0.010327 0.762E-05
5 -231.3146705170 0.010351 0.546E-06
6 -231.3146724226 0.010364 0.627E-07
7 -231.3146726710 0.010370 0.697E-08
8 -231.3146727002 0.010371 0.956E-09
9 -231.3146727043 0.010371 0.143E-09
10 -231.3146727049 0.010371 0.153E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.988876 GB ] [ VIRT MEM : 38.070194 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.534446 s ] [ CPU TIME: 6858.042026 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.969677 GB ] [ VIRT MEM : 38.047043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305.537059 s ] [ CPU TIME: 6858.230145 s ] <<<<< ..
* Energy of state 1 -231.3146727048843
* S^2 of state 1 0.1037092310029850E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.974339 GB ] [ VIRT MEM : 38.050953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.102772 s ] [ CPU TIME: 6901.613926 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.974339 GB ] [ VIRT MEM : 38.050953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 307.103232 s ] [ CPU TIME: 6901.647135 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -231.3146727048843
.. >>>>> [ RES MEM : 13.975018 GB ] [ VIRT MEM : 38.050953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 309.285139 s ] [ CPU TIME: 6940.708141 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 13.975018 GB ] [ VIRT MEM : 38.050953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 309.285482 s ] [ CPU TIME: 6940.708429 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21144
* Number of fragmented tasks 332
* Number of threads for PT2 72
* Memory (Gb) 0.2288920342922211
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4702147080 0.959E-03 0.9355423959 0.0285087690 13.0131
6 -231.4699842443 0.348E-03 0.9336411252 0.0284798904 14.2731
7 -231.4698314313 0.332E-03 0.9319529037 0.0284707180 15.6054
8 -231.4698249910 0.296E-03 0.9325568984 0.0284542335 17.8889
9 -231.4700392059 0.359E-03 0.9336619714 0.0284921298 19.5282
12 -231.4700630377 0.307E-03 0.9338281978 0.0284936863 20.8010
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.237309 GB ] [ VIRT MEM : 38.278458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 338.607753 s ] [ CPU TIME: 8498.625086 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 14.237309 GB ] [ VIRT MEM : 38.278458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 338.608109 s ] [ CPU TIME: 8498.625389 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7968197786093243
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.31467270
# PT2 -0.15536581 0.00028328
# rPT2 -0.15106251 0.00027543
#
# E+PT2 -231.47003852 0.00028328
# E+rPT2 -231.46573521 0.00027543
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 1.037092310029850E-002
E = -231.314672704884
Variance = 0.933861624174668
PT norm = 0.168780625298688
PT2 = -0.155365811634291
rPT2 = -0.151062509122299
E+PT2 = -231.470038516519 +/- 2.832797753367002E-004
E+rPT2 = -231.465735214007 +/- 2.754335281090773E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.281130335950
Vee = 278.949772900417
Vecp = 0.000000000000000E+000
T = 231.136866169801
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1849 -231.54706043
-0.2244 -231.54484241
-0.2668 -231.54333447
-0.3050 -231.54085227
-0.3473 -231.53571573
-0.3868 -231.53088888
-0.4245 -231.52573755
=========== ===================
* Number of unique alpha determinants 7725
* Number of unique beta determinants 7728
.. >>>>> [ RES MEM : 14.239021 GB ] [ VIRT MEM : 38.278458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 343.288162 s ] [ CPU TIME: 8592.975498 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7727557793259621E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3146815062 0.010366 0.862E-02
2 -231.3522013560 0.006294 0.295E-03
3 -231.3531474215 0.006441 0.547E-04
4 -231.3532295398 0.006416 0.695E-05
5 -231.3532434685 0.006416 0.466E-06
6 -231.3532452947 0.006417 0.590E-07
7 -231.3532455452 0.006419 0.955E-08
8 -231.3532455880 0.006420 0.157E-08
9 -231.3532455949 0.006421 0.217E-09
10 -231.3532455958 0.006421 0.245E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.282524 GB ] [ VIRT MEM : 38.323318 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.926326 s ] [ CPU TIME: 8710.628288 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.262463 GB ] [ VIRT MEM : 38.295479 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 344.929159 s ] [ CPU TIME: 8710.832240 s ] <<<<< ..
* Energy of state 1 -231.3532455957700
* S^2 of state 1 0.6420783580429086E-02
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.251625 GB ] [ VIRT MEM : 38.280743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.711925 s ] [ CPU TIME: 8762.521734 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 14.251625 GB ] [ VIRT MEM : 38.280743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 346.712409 s ] [ CPU TIME: 8762.556331 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -231.3532455957700
.. >>>>> [ RES MEM : 14.252220 GB ] [ VIRT MEM : 38.280743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 348.883673 s ] [ CPU TIME: 8801.504994 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 14.252220 GB ] [ VIRT MEM : 38.280743 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 348.884077 s ] [ CPU TIME: 8801.505341 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 48304
* Number of fragmented tasks 6249
* Number of threads for PT2 72
* Memory (Gb) 0.4507726848125458
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4828798609 0.899E-03 0.8461849630 0.0216152346 14.7526
4 -231.4835161902 0.921E-03 0.8493767592 0.0217404643 15.8823
5 -231.4834560166 0.700E-03 0.8500351853 0.0217100551 17.3943
6 -231.4834513926 0.563E-03 0.8486220877 0.0217368071 19.6303
7 -231.4836543764 0.517E-03 0.8491972530 0.0217836715 21.0913
8 -231.4835292104 0.463E-03 0.8490155193 0.0217536068 23.2902
9 -231.4835146048 0.406E-03 0.8489479550 0.0217499845 25.4854
11 -231.4836009170 0.335E-03 0.8490567256 0.0217715754 27.3912
12 -231.4835900729 0.325E-03 0.8484989452 0.0217822546 30.0831
14 -231.4834745464 0.338E-03 0.8478270915 0.0217614326 31.2493
15 -231.4834742166 0.295E-03 0.8473538284 0.0217708759 32.8753
18 -231.4835261014 0.224E-03 0.8481452888 0.0217692706 35.8370
19 -231.4835581726 0.215E-03 0.8490013863 0.0217628902 37.5944
20 -231.4836321030 0.230E-03 0.8498813567 0.0217675345 40.1463
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.484989 GB ] [ VIRT MEM : 38.460884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.498756 s ] [ CPU TIME: 11715.095961 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 14.484989 GB ] [ VIRT MEM : 38.460884 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.499202 s ] [ CPU TIME: 11715.096351 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8317922929515577
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.35324560
# PT2 -0.13037928 0.00022493
# rPT2 -0.12760297 0.00022014
#
# E+PT2 -231.48362488 0.00022493
# E+rPT2 -231.48084856 0.00022014
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 6.420783580429086E-003
E = -231.353245595770
Variance = 0.850291995735330
PT norm = 0.147504088926231
PT2 = -0.130379284448816
rPT2 = -0.127602968445498
E+PT2 = -231.483624880219 +/- 2.249298794366472E-004
E+rPT2 = -231.480848564216 +/- 2.201401889076320E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.267264461001
Vee = 278.888866342365
Vecp = 0.000000000000000E+000
T = 231.145333962019
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1511 -231.56305428
-0.1849 -231.55410756
-0.2244 -231.54983738
-0.2668 -231.54727545
-0.3050 -231.54463755
-0.3473 -231.54016598
-0.3868 -231.53585637
=========== ===================
* Number of unique alpha determinants 14854
* Number of unique beta determinants 14862
.. >>>>> [ RES MEM : 14.491310 GB ] [ VIRT MEM : 38.464794 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 404.719669 s ] [ CPU TIME: 11835.948366 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1526718102395535
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3532510395 0.006422 0.573E-02
2 -231.3799122560 0.004326 0.275E-03
3 -231.3806166721 0.004439 0.565E-04
4 -231.3806945350 0.004440 0.419E-05
5 -231.3807060033 0.004433 0.324E-06
6 -231.3807074929 0.004429 0.525E-07
7 -231.3807077396 0.004429 0.943E-08
8 -231.3807077825 0.004430 0.143E-08
9 -231.3807077887 0.004430 0.204E-09
10 -231.3807077896 0.004430 0.306E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 14.573837 GB ] [ VIRT MEM : 38.563522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.788165 s ] [ CPU TIME: 12199.971787 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.533703 GB ] [ VIRT MEM : 38.507851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 409.793646 s ] [ CPU TIME: 12200.365836 s ] <<<<< ..
* Energy of state 1 -231.3807077896143
* S^2 of state 1 0.4430190341062336E-02
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.503017 GB ] [ VIRT MEM : 38.472652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.387193 s ] [ CPU TIME: 12273.911442 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.503017 GB ] [ VIRT MEM : 38.472652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.387781 s ] [ CPU TIME: 12273.953451 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -231.3807077896143
.. >>>>> [ RES MEM : 14.512394 GB ] [ VIRT MEM : 38.482441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.616172 s ] [ CPU TIME: 12313.544725 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 14.512394 GB ] [ VIRT MEM : 38.482441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.616659 s ] [ CPU TIME: 12313.545153 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 100000
* Number of fragmented tasks 7858
* Number of threads for PT2 72
* Memory (Gb) 0.8945339858531952
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.4934921673 0.899E-03 0.7841957621 0.0173120240 21.4284
4 -231.4940524878 0.860E-03 0.7902976672 0.0173556073 27.4115
6 -231.4936140698 0.689E-03 0.7853113204 0.0173253973 32.7504
8 -231.4936173174 0.497E-03 0.7837364488 0.0173536364 38.7772
9 -231.4938566991 0.499E-03 0.7858290168 0.0173798980 41.3093
12 -231.4940850828 0.618E-03 0.7879036080 0.0174092616 45.0663
14 -231.4942590756 0.554E-03 0.7896091720 0.0174277720 50.5022
15 -231.4941167575 0.531E-03 0.7886216004 0.0174051452 51.6263
18 -231.4942287430 0.444E-03 0.7893082643 0.0174244586 53.1117
19 -231.4942857452 0.418E-03 0.7895488693 0.0174352556 57.0550
20 -231.4942215373 0.402E-03 0.7888628655 0.0174296937 60.8858
23 -231.4943514001 0.368E-03 0.7900276256 0.0174453821 62.1703
24 -231.4943552366 0.352E-03 0.7900703324 0.0174450130 64.9353
26 -231.4943147245 0.327E-03 0.7897437969 0.0174399978 66.5663
27 -231.4943931225 0.325E-03 0.7903518294 0.0174506735 70.2296
29 -231.4942807218 0.322E-03 0.7893660060 0.0174377891 73.6592
30 -231.4942804788 0.311E-03 0.7891729892 0.0174408178 76.9819
32 -231.4943959128 0.282E-03 0.7898241615 0.0174606831 79.4373
33 -231.4943426630 0.281E-03 0.7892232649 0.0174567133 81.0826
34 -231.4942696648 0.282E-03 0.7885678423 0.0174485255 83.1146
36 -231.4942237781 0.289E-03 0.7880264922 0.0174451639 84.6903
37 -231.4941588565 0.288E-03 0.7874470430 0.0174375192 88.0013
39 -231.4940052971 0.289E-03 0.7863529160 0.0174151412 89.0703
40 -231.4939935760 0.281E-03 0.7863684877 0.0174115084 90.4033
42 -231.4940974190 0.286E-03 0.7871786906 0.0174246752 94.4756
44 -231.4940379003 0.286E-03 0.7868801537 0.0174141649 96.6443
47 -231.4940461584 0.271E-03 0.7869909028 0.0174140874 99.4993
49 -231.4940440309 0.260E-03 0.7869165204 0.0174150024 100.8033
50 -231.4940443845 0.235E-03 0.7866919527 0.0174191254 102.4188
51 -231.4940413009 0.230E-03 0.7866195989 0.0174195629 104.6603
54 -231.4940268006 0.241E-03 0.7863817051 0.0174196029 108.5804
58 -231.4939844080 0.215E-03 0.7859507136 0.0174157161 110.8953
61 -231.4939957940 0.201E-03 0.7859409386 0.0174190321 114.5502
63 -231.4940046380 0.197E-03 0.7858960330 0.0174224076 116.0552
67 -231.4939560241 0.184E-03 0.7855798921 0.0174152632 117.2835
68 -231.4939758980 0.183E-03 0.7858148736 0.0174165703 119.4973
69 -231.4939988576 0.182E-03 0.7859757859 0.0174197612 121.4804
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.331272 GB ] [ VIRT MEM : 39.200314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 544.753061 s ] [ CPU TIME: 21071.374589 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 15.331272 GB ] [ VIRT MEM : 39.200314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 544.753550 s ] [ CPU TIME: 21071.375020 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8553670090409733
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.38070779
# PT2 -0.11327817 0.00017940
# rPT2 -0.11133869 0.00017633
#
# E+PT2 -231.49398596 0.00017940
# E+rPT2 -231.49204648 0.00017633
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 4.430190341062336E-003
E = -231.380707789614
Variance = 0.785794441573850
PT norm = 0.131983531801714
PT2 = -0.113278174236577
rPT2 = -0.111338692878256
E+PT2 = -231.493985963851 +/- 1.794035429016314E-004
E+rPT2 = -231.492046482493 +/- 1.763319024076053E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.282945293420
Vee = 278.848916991928
Vecp = 0.000000000000000E+000
T = 231.173501951030
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1276 -231.56870293
-0.1511 -231.56548428
-0.1849 -231.55828567
-0.2244 -231.55369328
-0.2668 -231.55071105
-0.3050 -231.54799360
-0.3473 -231.54392169
=========== ===================
* Number of unique beta determinants 28446
* Number of unique alpha determinants 28426
.. >>>>> [ RES MEM : 15.347984 GB ] [ VIRT MEM : 39.203281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 557.074849 s ] [ CPU TIME: 21298.841509 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.3014436326920986
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3807082697 0.004430 0.366E-02
2 -231.3989452572 0.003015 0.202E-03
3 -231.3994701306 0.003055 0.425E-04
4 -231.3995339191 0.003043 0.389E-05
5 -231.3995446130 0.003025 0.299E-06
6 -231.3995460123 0.003022 0.516E-07
7 -231.3995462710 0.003022 0.116E-07
8 -231.3995463256 0.003022 0.190E-08
9 -231.3995463336 0.003022 0.243E-09
10 -231.3995463347 0.003022 0.305E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.538544 GB ] [ VIRT MEM : 39.426949 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 640.005674 s ] [ CPU TIME: 22595.180661 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.458046 GB ] [ VIRT MEM : 39.316101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 640.020689 s ] [ CPU TIME: 22596.259428 s ] <<<<< ..
* Energy of state 1 -231.3995463346758
* S^2 of state 1 0.3021964000898352E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 15.389416 GB ] [ VIRT MEM : 39.242367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.452421 s ] [ CPU TIME: 22680.105910 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 15.389416 GB ] [ VIRT MEM : 39.242367 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 643.453216 s ] [ CPU TIME: 22680.163275 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -231.3995463346758
.. >>>>> [ RES MEM : 15.410805 GB ] [ VIRT MEM : 39.262882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.666051 s ] [ CPU TIME: 22721.578384 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 15.410805 GB ] [ VIRT MEM : 39.262882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 645.666733 s ] [ CPU TIME: 22721.579003 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 197178
* Number of fragmented tasks 9271
* Number of threads for PT2 72
* Memory (Gb) 1.782056587934494
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5010907318 0.338E-03 0.7331359814 0.0147321238 41.3841
4 -231.5016605015 0.664E-03 0.7360145052 0.0148344056 47.5474
5 -231.5014090838 0.560E-03 0.7343867194 0.0147961933 51.5517
6 -231.5018449292 0.541E-03 0.7365855518 0.0148752288 54.1512
7 -231.5018819171 0.457E-03 0.7367153433 0.0148810946 57.1862
8 -231.5013576016 0.671E-03 0.7338969425 0.0147890986 62.8792
9 -231.5014733896 0.604E-03 0.7349361180 0.0148048969 69.6832
11 -231.5019140967 0.587E-03 0.7383751308 0.0148670205 72.4122
12 -231.5018822848 0.527E-03 0.7387742221 0.0148493752 74.5613
14 -231.5018478181 0.477E-03 0.7387825996 0.0148411051 80.0042
15 -231.5020653100 0.496E-03 0.7402235502 0.0148744110 87.3222
18 -231.5016948496 0.436E-03 0.7370743854 0.0148313188 91.5264
19 -231.5017206207 0.401E-03 0.7376335973 0.0148268408 96.7436
20 -231.5016618965 0.385E-03 0.7374772798 0.0148130054 100.3582
23 -231.5013748342 0.399E-03 0.7349095417 0.0147814481 102.7074
24 -231.5014049116 0.383E-03 0.7351170189 0.0147851282 106.1002
26 -231.5013880525 0.366E-03 0.7352368891 0.0147799152 111.1942
27 -231.5015303558 0.380E-03 0.7368449682 0.0147914027 117.1538
28 -231.5015300448 0.353E-03 0.7370531419 0.0147872871 120.7932
29 -231.5014749242 0.345E-03 0.7367817919 0.0147769996 123.5256
30 -231.5014843290 0.333E-03 0.7368041410 0.0147791218 125.1185
32 -231.5015434953 0.352E-03 0.7374480975 0.0147848710 129.7267
34 -231.5015910427 0.359E-03 0.7381523130 0.0147860093 134.9062
35 -231.5016294163 0.351E-03 0.7384861585 0.0147912527 138.3073
36 -231.5016529498 0.346E-03 0.7389892232 0.0147893043 139.5941
38 -231.5016997651 0.330E-03 0.7393665201 0.0147955168 143.9862
39 -231.5017153164 0.322E-03 0.7396432347 0.0147942121 146.9615
41 -231.5016986124 0.308E-03 0.7393833760 0.0147941573 151.3632
42 -231.5016093847 0.303E-03 0.7387916941 0.0147804097 153.4452
43 -231.5015965487 0.296E-03 0.7387084913 0.0147780596 155.5942
46 -231.5015570687 0.259E-03 0.7385803157 0.0147706836 157.8502
47 -231.5015633094 0.243E-03 0.7386556423 0.0147710428 161.5484
48 -231.5015508393 0.238E-03 0.7385819933 0.0147689954 163.1558
49 -231.5015231723 0.243E-03 0.7383415003 0.0147660520 167.7342
50 -231.5015478188 0.239E-03 0.7386786039 0.0147672596 169.2412
51 -231.5016047007 0.241E-03 0.7391653127 0.0147738670 171.4454
52 -231.5015550672 0.215E-03 0.7388620479 0.0147662562 173.2864
53 -231.5015517671 0.210E-03 0.7388080774 0.0147664031 174.3854
54 -231.5015609007 0.207E-03 0.7388025866 0.0147687782 177.7742
58 -231.5015433566 0.196E-03 0.7385862134 0.0147673155 180.5512
61 -231.5015291899 0.188E-03 0.7385467926 0.0147643088 183.6112
63 -231.5015544724 0.184E-03 0.7387968071 0.0147670595 188.3332
65 -231.5016195314 0.180E-03 0.7392916836 0.0147760635 191.0426
69 -231.5015829357 0.180E-03 0.7389446948 0.0147721353 195.8534
70 -231.5015902170 0.177E-03 0.7390386724 0.0147728301 198.4278
74 -231.5015399603 0.177E-03 0.7386042127 0.0147664579 202.5074
75 -231.5015369562 0.175E-03 0.7385695581 0.0147661102 204.0403
76 -231.5015232893 0.173E-03 0.7384468749 0.0147647171 205.5825
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.306351 GB ] [ VIRT MEM : 39.879742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 860.241516 s ] [ CPU TIME: 37496.299560 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 16.306351 GB ] [ VIRT MEM : 39.879742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 860.242205 s ] [ CPU TIME: 37496.300190 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8707972420264146
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.39954633
# PT2 -0.10197695 0.00017329
# rPT2 -0.10049320 0.00017077
#
# E+PT2 -231.50152329 0.00017329
# E+rPT2 -231.50003954 0.00017077
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 3.021964000898352E-003
E = -231.399546334676
Variance = 0.738446874867669
PT norm = 0.121510152157764
PT2 = -0.101976954624084
rPT2 = -0.100493200943944
E+PT2 = -231.501523289300 +/- 1.732868991597972E-004
E+rPT2 = -231.500039535620 +/- 1.707655934854300E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.275752361864
Vee = 278.813154108843
Vecp = 0.000000000000000E+000
T = 231.183233357497
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1113 -231.57410234
-0.1276 -231.57090019
-0.1511 -231.56758157
-0.1849 -231.56123597
-0.2244 -231.55664652
-0.2668 -231.55350178
-0.3050 -231.55076909
=========== ===================
* Number of unique beta determinants 54254
* Number of unique alpha determinants 54409
.. >>>>> [ RES MEM : 16.362625 GB ] [ VIRT MEM : 39.910515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 877.978577 s ] [ CPU TIME: 37953.894713 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5954275205731392
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.3995464688 0.003022 0.220E-02
2 -231.4114196414 0.002409 0.146E-03
3 -231.4118119149 0.002470 0.307E-04
4 -231.4118644780 0.002473 0.386E-05
5 -231.4118753509 0.002456 0.381E-06
6 -231.4118772719 0.002453 0.885E-07
7 -231.4118777496 0.002454 0.219E-07
8 -231.4118778580 0.002455 0.362E-08
9 -231.4118778745 0.002455 0.534E-09
10 -231.4118778769 0.002455 0.885E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.461475 GB ] [ VIRT MEM : 40.069656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 987.005395 s ] [ CPU TIME: 41544.753420 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.154053 GB ] [ VIRT MEM : 39.701969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 987.081598 s ] [ CPU TIME: 41550.227369 s ] <<<<< ..
* Energy of state 1 -231.4118778768666
* S^2 of state 1 0.2454565996944565E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.157902 GB ] [ VIRT MEM : 39.701969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 992.037637 s ] [ CPU TIME: 41654.080315 s ] <<<<< ..
* Number of generators 327651
.. >>>>> [ RES MEM : 16.157902 GB ] [ VIRT MEM : 39.701969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 992.038791 s ] [ CPU TIME: 41654.163521 s ] <<<<< ..
* Number of selectors 327651
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -231.4118778768666
.. >>>>> [ RES MEM : 16.149502 GB ] [ VIRT MEM : 39.684868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 994.451585 s ] [ CPU TIME: 41707.333799 s ] <<<<< ..
* Number of generators 327651
.. >>>>> [ RES MEM : 16.149502 GB ] [ VIRT MEM : 39.684868 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 994.452604 s ] [ CPU TIME: 41707.334756 s ] <<<<< ..
* Number of selectors 327651
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 380983
* Number of fragmented tasks 10274
* Number of threads for PT2 72
* Memory (Gb) 3.557101006694138
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5049093489 0.100E-02 0.6929104355 0.0129298670 84.8450
5 -231.5053655537 0.491E-03 0.6936415220 0.0130543095 97.2400
7 -231.5070479387 0.116E-02 0.7088987863 0.0132484730 111.9550
9 -231.5072107009 0.910E-03 0.7097050749 0.0132738325 124.5030
11 -231.5075846941 0.817E-03 0.7135782172 0.0133066618 131.7700
12 -231.5075620362 0.736E-03 0.7136005765 0.0132995123 137.6410
15 -231.5074979578 0.567E-03 0.7138914804 0.0132809098 158.7075
19 -231.5072606661 0.513E-03 0.7117486721 0.0132511414 172.4870
22 -231.5072074436 0.469E-03 0.7113584825 0.0132451574 182.4600
23 -231.5069843007 0.501E-03 0.7093079986 0.0132198386 187.5904
26 -231.5068150483 0.483E-03 0.7079371663 0.0131976635 189.2200
27 -231.5068540211 0.467E-03 0.7084557007 0.0131979872 192.2112
28 -231.5068311419 0.464E-03 0.7080326629 0.0131989379 210.1946
30 -231.5069149007 0.437E-03 0.7086931619 0.0132079626 214.6421
32 -231.5069571953 0.433E-03 0.7096595769 0.0132025199 225.6970
34 -231.5069364061 0.410E-03 0.7091225137 0.0132066166 232.0840
37 -231.5069664156 0.377E-03 0.7091624273 0.0132131009 245.4130
41 -231.5070340002 0.339E-03 0.7095267271 0.0132236230 259.6460
42 -231.5070445072 0.331E-03 0.7096853578 0.0132237552 266.5460
45 -231.5071790855 0.329E-03 0.7106028596 0.0132442670 267.7910
46 -231.5071476024 0.318E-03 0.7106657930 0.0132349488 271.0130
48 -231.5070765262 0.324E-03 0.7100384872 0.0132261622 282.7590
49 -231.5069861764 0.330E-03 0.7092118834 0.0132162306 286.0616
52 -231.5071200324 0.301E-03 0.7102690798 0.0132338285 296.5768
56 -231.5069728039 0.301E-03 0.7089095792 0.0132172825 304.1533
58 -231.5070478823 0.290E-03 0.7095830635 0.0132255509 306.6510
59 -231.5071079272 0.292E-03 0.7101687349 0.0132317698 312.7025
62 -231.5070321407 0.281E-03 0.7094472913 0.0132236666 323.0695
63 -231.5070860480 0.282E-03 0.7099404525 0.0132296082 327.8960
68 -231.5070026091 0.252E-03 0.7093492310 0.0132172834 332.6441
69 -231.5070436069 0.252E-03 0.7097604163 0.0132213853 334.6880
71 -231.5070262487 0.249E-03 0.7095528179 0.0132202911 336.4457
73 -231.5070070547 0.237E-03 0.7094519241 0.0132172314 345.8680
78 -231.5070824017 0.236E-03 0.7100104291 0.0132279071 353.5663
80 -231.5070974883 0.235E-03 0.7100881157 0.0132301012 363.4460
82 -231.5070608106 0.232E-03 0.7097505343 0.0132263165 366.4580
84 -231.5070603160 0.226E-03 0.7097499866 0.0132260599 373.4790
86 -231.5070996560 0.209E-03 0.7101540387 0.0132292464 377.4190
87 -231.5070931702 0.207E-03 0.7101413854 0.0132276843 381.0430
93 -231.5069993694 0.205E-03 0.7091751648 0.0132183520 387.0333
97 -231.5069935678 0.200E-03 0.7091655990 0.0132170447 393.7238
98 -231.5070052877 0.198E-03 0.7092484745 0.0132187781 396.3574
105 -231.5070908476 0.192E-03 0.7100255453 0.0132280810 401.6450
107 -231.5070783924 0.189E-03 0.7099022558 0.0132265060 404.7400
108 -231.5070979029 0.188E-03 0.7101353920 0.0132280296 406.0210
110 -231.5070507569 0.188E-03 0.7096615581 0.0132233768 412.8658
111 -231.5070433023 0.187E-03 0.7095714589 0.0132227311 418.5023
112 -231.5070698610 0.187E-03 0.7097935869 0.0132260631 428.5161
118 -231.5070914804 0.170E-03 0.7099088508 0.0132296732 430.3172
122 -231.5070548305 0.166E-03 0.7094330168 0.0132276151 434.3510
123 -231.5070435025 0.165E-03 0.7092976551 0.0132268012 442.7505
127 -231.5070764023 0.159E-03 0.7095751706 0.0132308447 453.5939
128 -231.5070839537 0.158E-03 0.7096264958 0.0132318377 455.3419
129 -231.5070919456 0.157E-03 0.7096699060 0.0132331148 458.7788
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.110817 GB ] [ VIRT MEM : 40.228355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1463.148941 s ] [ CPU TIME: 74680.848776 s ] <<<<< ..
* Number of generators 327651
.. >>>>> [ RES MEM : 17.110817 GB ] [ VIRT MEM : 40.228355 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1463.149995 s ] [ CPU TIME: 74680.849782 s ] <<<<< ..
* Number of selectors 327651
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8800825843223382
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41187788
# PT2 -0.09521072 0.00015443
# rPT2 -0.09396731 0.00015242
#
# E+PT2 -231.50708860 0.00015443
# E+rPT2 -231.50584519 0.00015242
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.454565996944565E-003
E = -231.411877876867
Variance = 0.709651054904304
PT norm = 0.115031966044465
PT2 = -9.521071979789762E-002
rPT2 = -9.396731114642110E-002
E+PT2 = -231.507088596665 +/- 1.544338491363038E-004
E+rPT2 = -231.505845188013 +/- 1.524170133797366E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.260219078244
Vee = 278.779000092215
Vecp = 0.000000000000000E+000
T = 231.189522548315
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1005 -231.58944169
-0.1113 -231.57968672
-0.1276 -231.57440516
-0.1511 -231.57023156
-0.1849 -231.56398277
-0.2244 -231.55929282
-0.2668 -231.55600477
=========== ===================
* Number of unique beta determinants 104362
* Number of unique alpha determinants 105379
.. >>>>> [ RES MEM : 17.143360 GB ] [ VIRT MEM : 40.211239 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1491.338292 s ] [ CPU TIME: 75990.305705 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.180571123957634
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4118778980 0.002455 0.119E-02
2 -231.4188943900 0.002387 0.799E-04
3 -231.4191327048 0.002460 0.173E-04
4 -231.4191635246 0.002467 0.245E-05
5 -231.4191702751 0.002454 0.227E-06
6 -231.4191714186 0.002452 0.473E-07
7 -231.4191716755 0.002454 0.128E-07
8 -231.4191717413 0.002455 0.280E-08
9 -231.4191717543 0.002455 0.518E-09
10 -231.4191717566 0.002455 0.896E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.722046 GB ] [ VIRT MEM : 40.909962 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1719.215616 s ] [ CPU TIME: 87591.754658 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.106972 GB ] [ VIRT MEM : 40.176064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1719.295240 s ] [ CPU TIME: 87597.473718 s ] <<<<< ..
* Energy of state 1 -231.4191717566201
* S^2 of state 1 0.2454831241833057E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.987804 GB ] [ VIRT MEM : 40.054554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1727.648536 s ] [ CPU TIME: 87730.130552 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 16.987804 GB ] [ VIRT MEM : 40.054554 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1727.650402 s ] [ CPU TIME: 87730.264822 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -231.4191717566201
.. >>>>> [ RES MEM : 17.095249 GB ] [ VIRT MEM : 40.148315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1730.080554 s ] [ CPU TIME: 87783.514752 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 17.095249 GB ] [ VIRT MEM : 40.148315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1730.082266 s ] [ CPU TIME: 87783.516402 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 758487
* Number of fragmented tasks 11022
* Number of threads for PT2 72
* Memory (Gb) 7.107228678576648
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5090521293 0.691E-03 0.6799080657 0.0122024954 165.7721
4 -231.5094220033 0.616E-03 0.6827402454 0.0122525536 178.7531
5 -231.5097442678 0.598E-03 0.6854162844 0.0122903498 184.1234
6 -231.5097969414 0.445E-03 0.6846720384 0.0123232648 194.4501
7 -231.5103430830 0.681E-03 0.6882590359 0.0124094840 206.1361
8 -231.5104670277 0.548E-03 0.6906507305 0.0123997406 236.6501
9 -231.5107055026 0.543E-03 0.6924271647 0.0124324887 238.5731
10 -231.5109600072 0.588E-03 0.6946685683 0.0124665178 246.5441
11 -231.5111986194 0.580E-03 0.6963456262 0.0125002371 253.0216
13 -231.5107791398 0.548E-03 0.6922358170 0.0124644896 254.5651
14 -231.5110235878 0.564E-03 0.6942879772 0.0124971954 275.3201
15 -231.5107161501 0.611E-03 0.6914985204 0.0124628257 297.4331
18 -231.5106574903 0.538E-03 0.6907812024 0.0124568714 306.6691
20 -231.5104545742 0.497E-03 0.6891886309 0.0124298057 334.7901
22 -231.5104040374 0.466E-03 0.6892639348 0.0124141206 351.8588
24 -231.5102995781 0.437E-03 0.6883096630 0.0124025442 364.9481
27 -231.5102995739 0.409E-03 0.6882961804 0.0124035856 386.6263
28 -231.5103571206 0.398E-03 0.6885655486 0.0124139989 411.4641
30 -231.5102798575 0.381E-03 0.6880488532 0.0124011778 423.3981
34 -231.5103629709 0.357E-03 0.6887950406 0.0124107134 442.9054
35 -231.5103631863 0.334E-03 0.6885153308 0.0124155986 457.3461
37 -231.5103610014 0.318E-03 0.6887436708 0.0124123958 465.2913
38 -231.5103705616 0.311E-03 0.6892212668 0.0124079057 469.5141
41 -231.5104232474 0.284E-03 0.6898518719 0.0124125454 476.4250
43 -231.5103790023 0.272E-03 0.6897104242 0.0124035803 487.7391
45 -231.5103610064 0.266E-03 0.6894352314 0.0124040831 514.7131
47 -231.5103393549 0.260E-03 0.6894294657 0.0123977160 519.2181
49 -231.5103248963 0.243E-03 0.6889884864 0.0124010924 537.0850
52 -231.5103943277 0.239E-03 0.6896504337 0.0124095018 539.9748
58 -231.5102888399 0.216E-03 0.6888317264 0.0123940136 558.6571
60 -231.5103170154 0.211E-03 0.6889770222 0.0123994104 563.2361
62 -231.5104013313 0.230E-03 0.6896941433 0.0124105221 576.1011
63 -231.5104308950 0.229E-03 0.6898490541 0.0124157176 602.9751
65 -231.5104053290 0.222E-03 0.6898937350 0.0124087285 608.2411
67 -231.5104261001 0.213E-03 0.6900191697 0.0124120884 620.4481
68 -231.5104373722 0.210E-03 0.6901022130 0.0124135694 632.2751
77 -231.5104602623 0.183E-03 0.6903397003 0.0124153399 633.5051
80 -231.5104344764 0.178E-03 0.6899906662 0.0124143482 654.1301
81 -231.5104146545 0.177E-03 0.6897666000 0.0124128320 657.4210
84 -231.5103680680 0.177E-03 0.6892748039 0.0124085807 662.8520
85 -231.5103904150 0.176E-03 0.6894671537 0.0124112005 667.2436
87 -231.5102940880 0.175E-03 0.6886755157 0.0123991721 694.7720
89 -231.5102683049 0.172E-03 0.6883804233 0.0123972581 696.5621
91 -231.5102249688 0.172E-03 0.6880023269 0.0123919775 698.2793
92 -231.5102126707 0.167E-03 0.6879005036 0.0123901852 708.5605
93 -231.5102050030 0.165E-03 0.6877837121 0.0123899821 710.7245
97 -231.5101609778 0.162E-03 0.6874300735 0.0123846915 712.0807
98 -231.5101398703 0.162E-03 0.6871954829 0.0123829325 735.1250
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.532902 GB ] [ VIRT MEM : 40.020863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2475.592145 s ] [ CPU TIME: 140593.517334 s ] <<<<< ..
* Number of generators 655349
.. >>>>> [ RES MEM : 17.532902 GB ] [ VIRT MEM : 40.020863 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2475.593862 s ] [ CPU TIME: 140593.518988 s ] <<<<< ..
* Number of selectors 655349
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8857483788499703
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.41917176
# PT2 -0.09100931 0.00015376
# rPT2 -0.08989575 0.00015188
#
# E+PT2 -231.51018106 0.00015376
# E+rPT2 -231.50906750 0.00015188
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 2.454831241833057E-003
E = -231.419171756620
Variance = 0.687601595462798
PT norm = 0.111297865091760
PT2 = -9.100930628793368E-002
rPT2 = -8.989574834590497E-002
E+PT2 = -231.510181062908 +/- 1.537585809719935E-004
E+rPT2 = -231.509067504966 +/- 1.518772449198899E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.242205735419
Vee = 278.752160142999
Vecp = 0.000000000000000E+000
T = 231.191055274953
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0940 -231.58021281
-0.1005 -231.58606585
-0.1113 -231.58065556
-0.1276 -231.57590018
-0.1511 -231.57174806
-0.1849 -231.56577426
-0.2244 -231.56114391
=========== ===================
* Number of unique beta determinants 205164
* Number of unique alpha determinants 202768
.. >>>>> [ RES MEM : 17.650749 GB ] [ VIRT MEM : 40.191292 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2540.946320 s ] [ CPU TIME: 144528.547846 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.344492126256227
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4191717629 0.002455 0.575E-03
2 -231.4230258917 0.002619 0.384E-04
3 -231.4231508633 0.002680 0.824E-05
4 -231.4231655935 0.002686 0.121E-05
5 -231.4231689145 0.002677 0.104E-06
6 -231.4231694479 0.002676 0.180E-07
7 -231.4231695424 0.002677 0.442E-08
8 -231.4231695663 0.002677 0.116E-08
9 -231.4231695721 0.002677 0.240E-09
10 -231.4231695732 0.002677 0.443E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.141197 GB ] [ VIRT MEM : 40.905399 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3136.987318 s ] [ CPU TIME: 181765.861491 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.910748 GB ] [ VIRT MEM : 39.439079 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3137.140483 s ] [ CPU TIME: 181771.781647 s ] <<<<< ..
* Energy of state 1 -231.4231695731912
* S^2 of state 1 0.2677250751924019E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.681995 GB ] [ VIRT MEM : 39.211540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3152.925051 s ] [ CPU TIME: 181985.093756 s ] <<<<< ..
* Number of generators 1310631
.. >>>>> [ RES MEM : 16.681995 GB ] [ VIRT MEM : 39.211540 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3152.928460 s ] [ CPU TIME: 181985.338871 s ] <<<<< ..
* Number of selectors 1310631
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -231.4231695731912
.. >>>>> [ RES MEM : 16.911446 GB ] [ VIRT MEM : 39.412746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3156.174974 s ] [ CPU TIME: 182057.143454 s ] <<<<< ..
* Number of generators 1310631
.. >>>>> [ RES MEM : 16.911446 GB ] [ VIRT MEM : 39.412746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3156.178275 s ] [ CPU TIME: 182057.146690 s ] <<<<< ..
* Number of selectors 1310631
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1480035
* Number of fragmented tasks 11447
* Number of threads for PT2 72
* Memory (Gb) 14.20748093489557
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5114273711 0.737E-03 0.6736374415 0.0118711952 338.2661
5 -231.5121016282 0.631E-03 0.6775724481 0.0119782759 386.7521
6 -231.5123323814 0.573E-03 0.6794466405 0.0120108876 399.1911
7 -231.5126433070 0.580E-03 0.6807594109 0.0120708910 408.7271
8 -231.5125137299 0.473E-03 0.6806245077 0.0120344967 465.4901
9 -231.5123233083 0.491E-03 0.6785055274 0.0120186592 469.3139
10 -231.5122123104 0.458E-03 0.6773043717 0.0120087787 474.0461
12 -231.5122984787 0.389E-03 0.6775662830 0.0120284104 549.2471
13 -231.5120148889 0.452E-03 0.6750701506 0.0119911501 569.6662
14 -231.5122261571 0.470E-03 0.6772890500 0.0120145668 571.0501
18 -231.5125629181 0.446E-03 0.6796146749 0.0120646621 613.1592
19 -231.5124325538 0.431E-03 0.6793890166 0.0120366651 627.9425
20 -231.5124410609 0.389E-03 0.6797844961 0.0120330104 650.7091
21 -231.5125478809 0.385E-03 0.6808633139 0.0120424499 685.7811
22 -231.5123959377 0.398E-03 0.6799203182 0.0120181700 695.4052
25 -231.5123851130 0.388E-03 0.6796319939 0.0120221219 714.7321
26 -231.5123264568 0.377E-03 0.6790815732 0.0120152283 752.9831
28 -231.5121727133 0.365E-03 0.6769667807 0.0120090436 754.6152
29 -231.5122046090 0.354E-03 0.6772525199 0.0120115603 823.5553
31 -231.5121792825 0.332E-03 0.6772676803 0.0120054135 870.4242
33 -231.5121798620 0.334E-03 0.6774565670 0.0120027488 903.7091
41 -231.5121780987 0.289E-03 0.6774316175 0.0119989532 959.3141
42 -231.5122085986 0.284E-03 0.6775610984 0.0120054838 960.6292
43 -231.5121752273 0.262E-03 0.6772977325 0.0120010184 1027.3712
46 -231.5120732367 0.247E-03 0.6765590589 0.0119876868 1074.0832
50 -231.5120585262 0.224E-03 0.6762915625 0.0119880475 1107.4172
58 -231.5120429825 0.227E-03 0.6763806775 0.0119835160 1146.7156
63 -231.5120637432 0.191E-03 0.6765150455 0.0119874311 1194.1122
69 -231.5122226640 0.188E-03 0.6781176975 0.0120031260 1238.5113
75 -231.5120838091 0.181E-03 0.6768463721 0.0119870593 1244.8153
77 -231.5120248808 0.185E-03 0.6761883313 0.0119822777 1255.4372
80 -231.5120562590 0.186E-03 0.6763298891 0.0119877269 1280.8172
83 -231.5120413268 0.184E-03 0.6762130473 0.0119853664 1307.6492
87 -231.5120019578 0.177E-03 0.6757617530 0.0119821277 1343.9112
88 -231.5119992646 0.175E-03 0.6757786502 0.0119813909 1349.3372
89 -231.5119932587 0.173E-03 0.6757219945 0.0119806101 1354.4511
91 -231.5120361600 0.172E-03 0.6761379006 0.0119851134 1389.5773
100 -231.5121516648 0.175E-03 0.6771950578 0.0119978222 1402.9514
104 -231.5121799430 0.162E-03 0.6775370467 0.0119995019 1461.7155
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.035728 GB ] [ VIRT MEM : 40.185612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4632.202949 s ] [ CPU TIME: 286958.279554 s ] <<<<< ..
* Number of generators 1310631
.. >>>>> [ RES MEM : 18.035728 GB ] [ VIRT MEM : 40.185612 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4632.206119 s ] [ CPU TIME: 286958.282659 s ] <<<<< ..
* Number of selectors 1310631
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8885064835339245
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.42316957
# PT2 -0.08901037 0.00016157
# rPT2 -0.08795495 0.00015966
#
# E+PT2 -231.51217994 0.00016157
# E+rPT2 -231.51112453 0.00015966
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.677250751924019E-003
E = -231.423169573191
Variance = 0.677537046716960
PT norm = 0.109542237804084
PT2 = -8.901036976231648E-002
rPT2 = -8.795495412640547E-002
E+PT2 = -231.512179942953 +/- 1.615732191610170E-004
E+rPT2 = -231.511124527318 +/- 1.596574097749604E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.236943264225
Vee = 278.739685582508
Vecp = 0.000000000000000E+000
T = 231.194269547678
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0899 -231.60434683
-0.0940 -231.58703269
-0.1005 -231.58767966
-0.1113 -231.58226035
-0.1276 -231.57737029
-0.1511 -231.57308899
-0.1849 -231.56723183
=========== ===================
* Number of unique beta determinants 379679
* Number of unique alpha determinants 391974
.. >>>>> [ RES MEM : 17.457130 GB ] [ VIRT MEM : 39.831562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4794.664257 s ] [ CPU TIME: 297542.781591 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.634639110416174
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4231695744 0.002677 0.295E-03
2 -231.4254396896 0.003066 0.171E-04
3 -231.4254970941 0.003123 0.365E-05
4 -231.4255026291 0.003132 0.317E-06
5 -231.4255036101 0.003130 0.283E-07
6 -231.4255037678 0.003130 0.527E-08
7 -231.4255037945 0.003131 0.117E-08
8 -231.4255038008 0.003131 0.305E-09
9 -231.4255038024 0.003131 0.712E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.886440 GB ] [ VIRT MEM : 42.848984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6159.773904 s ] [ CPU TIME: 388388.426212 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.542828 GB ] [ VIRT MEM : 39.917820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6160.062797 s ] [ CPU TIME: 388395.363061 s ] <<<<< ..
* Energy of state 1 -231.4255038023815
* S^2 of state 1 0.3131030777733703E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.714073 GB ] [ VIRT MEM : 38.841282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6190.716717 s ] [ CPU TIME: 388746.882225 s ] <<<<< ..
* Number of generators 2621098
.. >>>>> [ RES MEM : 16.714073 GB ] [ VIRT MEM : 38.841282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6190.722838 s ] [ CPU TIME: 388747.321621 s ] <<<<< ..
* Number of selectors 2621098
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -231.4255038023815
.. >>>>> [ RES MEM : 17.102627 GB ] [ VIRT MEM : 39.160889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6194.313608 s ] [ CPU TIME: 388847.152630 s ] <<<<< ..
* Number of generators 2621098
.. >>>>> [ RES MEM : 17.102627 GB ] [ VIRT MEM : 39.160889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6194.319386 s ] [ CPU TIME: 388847.158336 s ] <<<<< ..
* Number of selectors 2621098
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 2908487
* Number of fragmented tasks 11634
* Number of threads for PT2 72
* Memory (Gb) 28.40794604443014
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5128814990 0.296E-02 0.6637571925 0.0117805667 561.7666
4 -231.5130053255 0.199E-02 0.6670960621 0.0117730744 651.5003
5 -231.5136283604 0.156E-02 0.6751157859 0.0117995899 661.6324
6 -231.5134833690 0.134E-02 0.6733006284 0.0117930289 825.6251
8 -231.5139024026 0.105E-02 0.6762429926 0.0118536946 884.9894
9 -231.5139330919 0.920E-03 0.6766768602 0.0118561166 930.7035
10 -231.5135208674 0.897E-03 0.6733972010 0.0118012216 933.4231
12 -231.5136719299 0.788E-03 0.6738443851 0.0118412988 987.8117
13 -231.5134200780 0.760E-03 0.6712351676 0.0118137323 1028.6162
14 -231.5133873053 0.703E-03 0.6703437232 0.0118198139 1045.7390
15 -231.5135124666 0.666E-03 0.6713840810 0.0118347978 1185.5998
18 -231.5136278459 0.535E-03 0.6730821547 0.0118389890 1243.7731
19 -231.5133915431 0.550E-03 0.6707836739 0.0118147636 1273.8980
20 -231.5133188694 0.518E-03 0.6705171557 0.0118002809 1333.2594
21 -231.5131372318 0.525E-03 0.6689462309 0.0117776839 1369.9984
24 -231.5132004437 0.483E-03 0.6697169491 0.0117840509 1376.7872
25 -231.5130860941 0.477E-03 0.6687909975 0.0117685092 1472.3550
27 -231.5131912065 0.447E-03 0.6691304436 0.0117912167 1528.3501
28 -231.5133494602 0.459E-03 0.6704967146 0.0118114137 1541.7496
29 -231.5134087023 0.445E-03 0.6709420738 0.0118186724 1554.5640
30 -231.5133208232 0.439E-03 0.6700343879 0.0118104891 1672.9189
31 -231.5132600736 0.429E-03 0.6693978224 0.0118044107 1720.2751
32 -231.5134683939 0.465E-03 0.6712465303 0.0118286425 1756.9860
34 -231.5134297849 0.446E-03 0.6705410197 0.0118285375 1783.0000
35 -231.5134007679 0.431E-03 0.6702348892 0.0118255409 1804.0821
36 -231.5134332760 0.420E-03 0.6705646815 0.0118284354 1842.0710
37 -231.5134425141 0.408E-03 0.6707293415 0.0118284645 1863.5450
40 -231.5135114295 0.378E-03 0.6712969601 0.0118369724 1960.5329
41 -231.5134353765 0.380E-03 0.6705875982 0.0118288853 1999.8090
43 -231.5134007922 0.365E-03 0.6703900171 0.0118242566 2022.6757
44 -231.5133778888 0.357E-03 0.6700922756 0.0118229689 2062.3473
48 -231.5131358229 0.317E-03 0.6677918250 0.0117972626 2186.6890
51 -231.5131958577 0.303E-03 0.6684546964 0.0118021606 2196.2075
54 -231.5131132920 0.310E-03 0.6680663055 0.0117882834 2270.4250
59 -231.5131205351 0.301E-03 0.6681195408 0.0117888742 2294.1004
62 -231.5131095112 0.269E-03 0.6679593430 0.0117883096 2398.1471
68 -231.5131015474 0.251E-03 0.6678369543 0.0117889296 2548.4249
80 -231.5130980008 0.235E-03 0.6679281536 0.0117865166 2594.2861
82 -231.5130727192 0.231E-03 0.6676796559 0.0117838914 2598.7440
83 -231.5131254899 0.229E-03 0.6681045830 0.0117900990 2646.8909
84 -231.5131528192 0.228E-03 0.6683110274 0.0117938725 2659.2209
87 -231.5132059245 0.224E-03 0.6687647487 0.0118000044 2677.3970
88 -231.5131914342 0.222E-03 0.6686297383 0.0117983337 2693.5738
90 -231.5132368388 0.220E-03 0.6691431642 0.0118015467 2708.4364
93 -231.5132573561 0.217E-03 0.6691666585 0.0118063136 2735.3010
94 -231.5132264592 0.217E-03 0.6688803176 0.0118027457 2748.1309
95 -231.5132426375 0.215E-03 0.6689766287 0.0118051683 2769.0601
96 -231.5132231178 0.214E-03 0.6688073059 0.0118027727 2800.5291
97 -231.5132128613 0.212E-03 0.6687209680 0.0118016412 2802.9526
98 -231.5132003207 0.210E-03 0.6685776427 0.0118007173 2823.2480
100 -231.5131618514 0.193E-03 0.6681715769 0.0117969860 2887.7290
104 -231.5131480614 0.189E-03 0.6681253594 0.0117947120 2956.5502
111 -231.5131462273 0.180E-03 0.6681087817 0.0117945536 2982.9143
114 -231.5131916742 0.179E-03 0.6685235092 0.0117997838 3038.1273
118 -231.5131953272 0.170E-03 0.6684907567 0.0118016610 3064.9945
119 -231.5131780597 0.170E-03 0.6682927107 0.0118002787 3075.1530
120 -231.5131908363 0.169E-03 0.6683399451 0.0118027612 3095.9510
123 -231.5132057064 0.170E-03 0.6684569233 0.0118050260 3127.6261
124 -231.5131982584 0.169E-03 0.6684401104 0.0118035072 3137.4685
126 -231.5131781397 0.167E-03 0.6682361652 0.0118014485 3155.9231
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.972958 GB ] [ VIRT MEM : 40.659927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9367.704133 s ] [ CPU TIME: 612267.772190 s ] <<<<< ..
* Number of generators 2621098
.. >>>>> [ RES MEM : 18.972958 GB ] [ VIRT MEM : 40.659927 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9367.709916 s ] [ CPU TIME: 612267.777900 s ] <<<<< ..
* Number of selectors 2621098
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8903018540581576
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.42550380
# PT2 -0.08767434 0.00016711
# rPT2 -0.08665172 0.00016516
#
# E+PT2 -231.51317814 0.00016711
# E+rPT2 -231.51215552 0.00016516
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 3.131030777733703E-003
E = -231.425503802381
Variance = 0.668236165209237
PT norm = 0.108634471914131
PT2 = -8.767433728488100E-002
rPT2 = -8.665172145769609E-002
E+PT2 = -231.513178139666 +/- 1.671124054266750E-004
E+rPT2 = -231.512155523839 +/- 1.651632399581870E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.237291888704
Vee = 278.733615698164
Vecp = 0.000000000000000E+000
T = 231.198353827311
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0880 -231.58070631
-0.0899 -231.59544671
-0.0940 -231.58754175
-0.1005 -231.58781075
-0.1113 -231.58292470
-0.1276 -231.57818756
-0.1511 -231.57393980
=========== ===================
* Number of unique beta determinants 696105
* Number of unique alpha determinants 711726
.. >>>>> [ RES MEM : 18.043499 GB ] [ VIRT MEM : 40.426231 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9762.720581 s ] [ CPU TIME: 639123.782590 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.055798646062613
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4255038034 0.003131 0.254E-03
2 -231.4275468787 0.003637 0.138E-04
3 -231.4275924628 0.003693 0.296E-05
4 -231.4275966087 0.003702 0.184E-06
5 -231.4275972303 0.003701 0.182E-07
6 -231.4275973454 0.003702 0.478E-08
7 -231.4275973726 0.003702 0.118E-08
8 -231.4275973787 0.003702 0.254E-09
9 -231.4275973799 0.003702 0.547E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.157070 GB ] [ VIRT MEM : 46.715389 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13235.230721 s ] [ CPU TIME: 877160.077620 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.313499 GB ] [ VIRT MEM : 40.697796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13235.774759 s ] [ CPU TIME: 877166.538208 s ] <<<<< ..
* Energy of state 1 -231.4275973799491
* S^2 of state 1 0.3701939815836588E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.647095 GB ] [ VIRT MEM : 39.136135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13297.783491 s ] [ CPU TIME: 877892.334648 s ] <<<<< ..
* Number of generators 5241947
.. >>>>> [ RES MEM : 17.647095 GB ] [ VIRT MEM : 39.136135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13297.795727 s ] [ CPU TIME: 877893.213719 s ] <<<<< ..
* Number of selectors 5241947
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -231.4275973799491
.. >>>>> [ RES MEM : 18.441826 GB ] [ VIRT MEM : 39.813213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13304.014758 s ] [ CPU TIME: 878109.640377 s ] <<<<< ..
* Number of generators 5241947
.. >>>>> [ RES MEM : 18.441826 GB ] [ VIRT MEM : 39.813213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13304.026461 s ] [ CPU TIME: 878109.651994 s ] <<<<< ..
* Number of selectors 5241947
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 5720350
* Number of fragmented tasks 11763
* Number of threads for PT2 72
* Memory (Gb) 41.48089701939374
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5131047083 0.166E-02 0.6532820502 0.0114798570 919.6082
4 -231.5132090935 0.112E-02 0.6549713804 0.0114833981 1185.7315
5 -231.5131800329 0.875E-03 0.6547399130 0.0114732761 1302.1182
6 -231.5142298882 0.137E-02 0.6629561922 0.0116215516 1435.3612
7 -231.5146580662 0.123E-02 0.6651033141 0.0117014114 1701.1763
9 -231.5146279287 0.932E-03 0.6660713475 0.0116745180 1941.4662
12 -231.5145659473 0.719E-03 0.6658996869 0.0116592891 2132.3952
14 -231.5146669760 0.629E-03 0.6660392036 0.0116868033 2286.1733
15 -231.5145847061 0.591E-03 0.6650509279 0.0116817034 2380.9682
18 -231.5145610189 0.520E-03 0.6655385841 0.0116670905 2401.4693
19 -231.5145759603 0.492E-03 0.6653216866 0.0116739659 2516.0833
20 -231.5144257324 0.490E-03 0.6641900973 0.0116517703 2681.5042
21 -231.5145923219 0.463E-03 0.6657613594 0.0116697154 2694.9863
23 -231.5143174373 0.471E-03 0.6630314062 0.0116417705 2707.7117
24 -231.5143242855 0.462E-03 0.6628263309 0.0116487330 2839.6693
26 -231.5142549510 0.429E-03 0.6627065117 0.0116316554 2860.8877
27 -231.5143085384 0.416E-03 0.6627340674 0.0116451789 3065.5082
28 -231.5142383812 0.407E-03 0.6619807899 0.0116387577 3175.8433
29 -231.5142063635 0.394E-03 0.6616403601 0.0116363748 3218.2970
30 -231.5142634298 0.378E-03 0.6620498661 0.0116453704 3321.6533
31 -231.5142925199 0.366E-03 0.6623544088 0.0116472945 3360.3496
32 -231.5142757335 0.355E-03 0.6621685136 0.0116463177 3415.3523
33 -231.5141823277 0.352E-03 0.6614745198 0.0116315434 3535.2664
34 -231.5141664425 0.341E-03 0.6614235741 0.0116276173 3691.1022
35 -231.5141041551 0.335E-03 0.6606009649 0.0116249866 3711.8013
36 -231.5140579977 0.329E-03 0.6601540390 0.0116211511 3729.0093
39 -231.5140627708 0.314E-03 0.6606099556 0.0116155335 3751.5342
40 -231.5140343608 0.304E-03 0.6605491037 0.0116095011 3817.4752
41 -231.5139827510 0.301E-03 0.6600579964 0.0116040873 3957.6293
42 -231.5139805732 0.294E-03 0.6600903388 0.0116036727 4072.8743
43 -231.5139392566 0.288E-03 0.6595501382 0.0116018245 4153.1024
44 -231.5139905430 0.286E-03 0.6602842903 0.0116033563 4166.0692
46 -231.5139523526 0.274E-03 0.6601269717 0.0115959369 4209.6039
47 -231.5138847083 0.277E-03 0.6595390984 0.0115879104 4267.9152
48 -231.5138901922 0.271E-03 0.6595673258 0.0115885626 4370.9876
50 -231.5140341415 0.276E-03 0.6606844080 0.0116075286 4405.1862
52 -231.5141129881 0.273E-03 0.6614512434 0.0116165306 4504.1632
54 -231.5141585524 0.272E-03 0.6619128342 0.0116214797 4530.1982
55 -231.5141343229 0.268E-03 0.6617941020 0.0116172621 4534.9106
58 -231.5141504393 0.254E-03 0.6618788725 0.0116195306 4581.8497
60 -231.5141606020 0.258E-03 0.6618648467 0.0116221005 4650.3053
62 -231.5141301542 0.253E-03 0.6615295049 0.0116190327 4722.3833
67 -231.5141838379 0.245E-03 0.6620024994 0.0116260260 4904.7662
70 -231.5142067203 0.237E-03 0.6620025969 0.0116311773 4969.4402
74 -231.5141328034 0.231E-03 0.6613272641 0.0116234759 4972.5812
76 -231.5141219879 0.225E-03 0.6610788711 0.0116243781 5026.7712
78 -231.5141010190 0.224E-03 0.6609031322 0.0116213647 5090.1994
81 -231.5140990422 0.218E-03 0.6609903842 0.0116198043 5188.4035
82 -231.5140845318 0.216E-03 0.6608639530 0.0116177050 5206.6975
83 -231.5141128611 0.215E-03 0.6611405516 0.0116206967 5235.7438
85 -231.5141165693 0.214E-03 0.6610095527 0.0116237724 5267.6652
86 -231.5141082284 0.212E-03 0.6609000308 0.0116231961 5269.1324
87 -231.5141122486 0.209E-03 0.6608582475 0.0116247567 5351.4872
89 -231.5140859430 0.208E-03 0.6605872326 0.0116220709 5370.7867
91 -231.5140861815 0.204E-03 0.6606128274 0.0116218159 5388.3800
92 -231.5141103706 0.203E-03 0.6608728324 0.0116241890 5412.2183
93 -231.5141086513 0.200E-03 0.6608508114 0.0116239981 5431.5954
94 -231.5141138957 0.198E-03 0.6608906394 0.0116245055 5481.6936
96 -231.5141244232 0.197E-03 0.6609451346 0.0116259126 5494.6633
97 -231.5141293742 0.195E-03 0.6610236400 0.0116258748 5544.4173
98 -231.5141401036 0.182E-03 0.6611776057 0.0116263441 5576.1762
100 -231.5141472255 0.179E-03 0.6611983905 0.0116277937 5608.1852
103 -231.5141351111 0.176E-03 0.6610532650 0.0116269450 5629.5335
104 -231.5141115903 0.176E-03 0.6608808951 0.0116235757 5721.2821
105 -231.5141453367 0.171E-03 0.6610139590 0.0116301745 5728.4779
106 -231.5141525430 0.169E-03 0.6610792675 0.0116309327 5745.5769
107 -231.5141768333 0.170E-03 0.6612455873 0.0116346568 5765.0609
109 -231.5141753736 0.168E-03 0.6612597616 0.0116339273 5775.4987
110 -231.5141617592 0.167E-03 0.6611639570 0.0116319835 5790.4077
111 -231.5141194405 0.171E-03 0.6607732408 0.0116272637 5819.2017
112 -231.5141086942 0.170E-03 0.6607311458 0.0116252555 5834.3061
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.849083 GB ] [ VIRT MEM : 41.762798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19166.186862 s ] [ CPU TIME: 1295678.750429 s ] <<<<< ..
* Number of generators 5241947
.. >>>>> [ RES MEM : 20.849083 GB ] [ VIRT MEM : 41.762798 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19166.198852 s ] [ CPU TIME: 1295678.762332 s ] <<<<< ..
* Number of selectors 5241947
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8918694548733882
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.42759738
# PT2 -0.08651131 0.00016995
# rPT2 -0.08551716 0.00016799
#
# E+PT2 -231.51410869 0.00016995
# E+rPT2 -231.51311454 0.00016799
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.701939815836588E-003
E = -231.427597379949
Variance = 0.660731145778265
PT norm = 0.107820478212650
PT2 = -8.651131428741196E-002
rPT2 = -8.551715550317257E-002
E+PT2 = -231.514108694236 +/- 1.699455180798047E-004
E+rPT2 = -231.513114535452 +/- 1.679925616251166E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.237916828761
Vee = 278.728408833512
Vecp = 0.000000000000000E+000
T = 231.202092054453
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0867 -231.58539940
-0.0880 -231.58285859
-0.0899 -231.59189768
-0.0940 -231.58752743
-0.1005 -231.58777151
-0.1113 -231.58333910
-0.1276 -231.57876562
=========== ===================
* Number of unique beta determinants 1230279
* Number of unique alpha determinants 1257609
.. >>>>> [ RES MEM : 20.594769 GB ] [ VIRT MEM : 42.776455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20415.751349 s ] [ CPU TIME: 1381301.709032 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 17.62154675275087
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4275973809 0.003702 0.275E-03
2 -231.4298469544 0.004310 0.165E-04
3 -231.4299013911 0.004381 0.355E-05
4 -231.4299063829 0.004395 0.207E-06
5 -231.4299070867 0.004395 0.193E-07
6 -231.4299072081 0.004395 0.524E-08
7 -231.4299072380 0.004396 0.137E-08
8 -231.4299072451 0.004396 0.289E-09
9 -231.4299072466 0.004396 0.636E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 31.106720 GB ] [ VIRT MEM : 55.636265 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31503.703690 s ] [ CPU TIME: 2142116.329172 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.419228 GB ] [ VIRT MEM : 43.603046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31504.646511 s ] [ CPU TIME: 2142123.458566 s ] <<<<< ..
* Energy of state 1 -231.4299072465529
* S^2 of state 1 0.4395775288294698E-02
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.873196 GB ] [ VIRT MEM : 40.130482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31626.744130 s ] [ CPU TIME: 2143456.431595 s ] <<<<< ..
* Number of generators 10483044
.. >>>>> [ RES MEM : 19.873196 GB ] [ VIRT MEM : 40.130482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31626.768028 s ] [ CPU TIME: 2143458.148428 s ] <<<<< ..
* Number of selectors 10483044
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4299072465529
.. >>>>> [ RES MEM : 21.457798 GB ] [ VIRT MEM : 41.482368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31636.771716 s ] [ CPU TIME: 2143857.738480 s ] <<<<< ..
* Number of generators 10483044
.. >>>>> [ RES MEM : 21.457798 GB ] [ VIRT MEM : 41.482368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31636.795326 s ] [ CPU TIME: 2143857.761974 s ] <<<<< ..
* Number of selectors 10483044
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 11204814
* Number of fragmented tasks 11901
* Number of threads for PT2 72
* Memory (Gb) 42.02615366086363
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5149249536 0.285E-02 0.6559735259 0.0112929697 1826.0497
4 -231.5146559665 0.193E-02 0.6513776012 0.0112960512 2250.6319
5 -231.5147833505 0.137E-02 0.6535030093 0.0112985627 2658.4716
6 -231.5149822755 0.114E-02 0.6541075685 0.0113520673 2924.3512
7 -231.5147631833 0.968E-03 0.6505064153 0.0113531600 3293.0537
8 -231.5147383757 0.834E-03 0.6505747005 0.0113472694 3522.8817
9 -231.5143073328 0.849E-03 0.6465446493 0.0113023818 3817.0577
10 -231.5143059658 0.751E-03 0.6464990090 0.0113044109 3911.5356
12 -231.5143848722 0.674E-03 0.6472990583 0.0113143113 4072.2787
14 -231.5145198186 0.662E-03 0.6486887367 0.0113285410 4514.6877
15 -231.5146494833 0.630E-03 0.6492202793 0.0113535464 4657.2376
17 -231.5143870457 0.611E-03 0.6462608284 0.0113338478 4826.1297
18 -231.5145246105 0.588E-03 0.6472520072 0.0113523372 4860.4157
19 -231.5145765953 0.558E-03 0.6473007235 0.0113648797 5217.7921
20 -231.5146126474 0.530E-03 0.6476685082 0.0113685413 5259.1777
21 -231.5147003027 0.494E-03 0.6482024445 0.0113830598 5416.3157
22 -231.5146643413 0.472E-03 0.6484056842 0.0113697342 5562.7497
24 -231.5147699256 0.488E-03 0.6490313178 0.0113897485 5716.9361
26 -231.5147410969 0.461E-03 0.6486633332 0.0113877564 5893.5762
27 -231.5147746895 0.444E-03 0.6486153960 0.0113962708 6200.5687
28 -231.5147752450 0.428E-03 0.6485381080 0.0113986724 6399.2507
29 -231.5148822356 0.427E-03 0.6494752312 0.0114111942 6452.9957
30 -231.5148746867 0.405E-03 0.6490002269 0.0114172621 6741.2977
32 -231.5148524182 0.385E-03 0.6489659466 0.0114124201 6969.8923
33 -231.5148095424 0.372E-03 0.6485326228 0.0114074120 7059.7497
34 -231.5147396581 0.367E-03 0.6481028565 0.0113964649 7277.1748
36 -231.5146292673 0.365E-03 0.6471121782 0.0113825630 7530.4239
38 -231.5147168487 0.341E-03 0.6479932860 0.0113909808 7679.8059
40 -231.5147558634 0.326E-03 0.6483040336 0.0113957044 7785.5158
41 -231.5147537112 0.316E-03 0.6481578323 0.0113985396 7894.8456
42 -231.5148053529 0.312E-03 0.6486407288 0.0114039136 8088.3618
43 -231.5148055541 0.305E-03 0.6485631231 0.0114053490 8285.3622
46 -231.5148399459 0.272E-03 0.6490587208 0.0114066070 8381.3385
47 -231.5147644743 0.277E-03 0.6483816609 0.0113979729 8659.4409
49 -231.5147986403 0.274E-03 0.6488120576 0.0114005731 8712.1579
51 -231.5148417018 0.268E-03 0.6493076567 0.0114042061 8756.5408
52 -231.5149019696 0.270E-03 0.6498515414 0.0114120275 8847.2817
53 -231.5148858108 0.264E-03 0.6497052966 0.0114098937 9073.1689
55 -231.5148545304 0.261E-03 0.6491021874 0.0114117549 9185.5213
58 -231.5148194001 0.258E-03 0.6488773774 0.0114067443 9234.6748
60 -231.5148335410 0.250E-03 0.6488851793 0.0114104354 9266.3197
61 -231.5148664369 0.256E-03 0.6491160282 0.0114156230 9322.4808
64 -231.5149440394 0.260E-03 0.6497455574 0.0114252025 9348.3987
65 -231.5149473886 0.256E-03 0.6498775276 0.0114239707 9524.7297
67 -231.5149667365 0.249E-03 0.6500177834 0.0114267736 9680.3758
70 -231.5149290743 0.239E-03 0.6496150322 0.0114232325 9752.6845
75 -231.5149839463 0.223E-03 0.6499970295 0.0114311834 9799.6697
76 -231.5149686004 0.220E-03 0.6499271816 0.0114280684 9874.9317
77 -231.5149663505 0.217E-03 0.6498947085 0.0114280873 9927.6887
78 -231.5148414726 0.219E-03 0.6487715959 0.0114141693 9984.8437
80 -231.5147979497 0.216E-03 0.6483926894 0.0114084987 10077.7979
82 -231.5147774405 0.211E-03 0.6482054651 0.0114062044 10163.2757
83 -231.5148325536 0.204E-03 0.6486242085 0.0114133710 10211.4488
84 -231.5148697658 0.205E-03 0.6490420815 0.0114166950 10251.7377
85 -231.5148621433 0.203E-03 0.6489842280 0.0114155311 10332.3727
87 -231.5148736854 0.198E-03 0.6491158620 0.0114168267 10410.6497
88 -231.5148692165 0.196E-03 0.6490626545 0.0114167580 10494.5334
91 -231.5148662403 0.195E-03 0.6489575886 0.0114176791 10579.5787
92 -231.5148651529 0.193E-03 0.6489849687 0.0114169278 10601.2887
93 -231.5148577741 0.191E-03 0.6489093341 0.0114160385 10621.1417
94 -231.5148345083 0.191E-03 0.6487038177 0.0114130984 10680.2896
95 -231.5148704581 0.192E-03 0.6490104841 0.0114177829 10803.7415
97 -231.5148856443 0.175E-03 0.6490464131 0.0114213559 10983.4247
104 -231.5148811614 0.171E-03 0.6490238192 0.0114199512 11017.7720
105 -231.5148781807 0.169E-03 0.6489543216 0.0114201440 11133.4341
106 -231.5148634645 0.168E-03 0.6487710379 0.0114190786 11163.7810
110 -231.5148664553 0.169E-03 0.6488474417 0.0114191877 11200.2683
111 -231.5148723536 0.168E-03 0.6489118894 0.0114197089 11227.7723
112 -231.5148380519 0.170E-03 0.6486000101 0.0114157623 11257.6200
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.645771 GB ] [ VIRT MEM : 43.429218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42939.174560 s ] [ CPU TIME: 2950714.707782 s ] <<<<< ..
* Number of generators 10483044
.. >>>>> [ RES MEM : 23.645771 GB ] [ VIRT MEM : 43.429218 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42939.196608 s ] [ CPU TIME: 2950714.729726 s ] <<<<< ..
* Number of selectors 10483044
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8939255388439372
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.42990725
# PT2 -0.08493081 0.00016966
# rPT2 -0.08397220 0.00016774
#
# E+PT2 -231.51483805 0.00016966
# E+rPT2 -231.51387945 0.00016774
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.395775288294698E-003
E = -231.429907246553
Variance = 0.648600010127386
PT norm = 0.106844570829290
PT2 = -8.493080535553842E-002
rPT2 = -8.397219869412001E-002
E+PT2 = -231.514838051908 +/- 1.696589324413340E-004
E+rPT2 = -231.513879445247 +/- 1.677440067306149E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.239053250519
Vee = 278.722930213781
Vecp = 0.000000000000000E+000
T = 231.206397229337
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0855 -231.55545417
-0.0867 -231.56724141
-0.0880 -231.57279988
-0.0899 -231.58296292
-0.0940 -231.58419109
-0.1005 -231.58612338
-0.1113 -231.58288318
=========== ===================
* Number of unique beta determinants 2155035
* Number of unique alpha determinants 2180402
.. >>>>> [ RES MEM : 24.947411 GB ] [ VIRT MEM : 46.817429 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47411.367270 s ] [ CPU TIME: 3256051.532812 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20971520
* Number of threads for diagonalization 72
* Memory(Gb) 34.25387049838901
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4299072469 0.004396 0.339E-03
2 -231.4326820755 0.005140 0.236E-04
3 -231.4327549480 0.005237 0.510E-05
4 -231.4327622497 0.005260 0.277E-06
5 -231.4327632554 0.005263 0.274E-07
6 -231.4327634231 0.005263 0.715E-08
7 -231.4327634618 0.005264 0.181E-08
8 -231.4327634710 0.005264 0.366E-09
9 -231.4327634729 0.005264 0.801E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 44.278236 GB ] [ VIRT MEM : 70.793877 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87169.104457 s ] [ CPU TIME: 5971468.072192 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.747128 GB ] [ VIRT MEM : 46.572666 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87171.073374 s ] [ CPU TIME: 5971475.294012 s ] <<<<< ..
* Energy of state 1 -231.4327634728646
* S^2 of state 1 0.5264015419368907E-02
* Saved determinants 20971520
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.632183 GB ] [ VIRT MEM : 42.137585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87414.365213 s ] [ CPU TIME: 5973881.131901 s ] <<<<< ..
* Number of generators 20964642
.. >>>>> [ RES MEM : 23.632183 GB ] [ VIRT MEM : 42.137585 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87414.412429 s ] [ CPU TIME: 5973884.380848 s ] <<<<< ..
* Number of selectors 20964642
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4327634728646
.. >>>>> [ RES MEM : 26.759365 GB ] [ VIRT MEM : 44.797581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87431.811400 s ] [ CPU TIME: 5974596.683930 s ] <<<<< ..
* Number of generators 20964642
.. >>>>> [ RES MEM : 26.759365 GB ] [ VIRT MEM : 44.797581 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87431.856982 s ] [ CPU TIME: 5974596.729374 s ] <<<<< ..
* Number of selectors 20964642
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 21693891
* Number of fragmented tasks 12078
* Number of threads for PT2 72
* Memory (Gb) 43.09127531699836
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5152168264 0.241E-02 0.6329305727 0.0110338425 2934.6236
4 -231.5154125097 0.153E-02 0.6340922202 0.0110536879 3543.0488
5 -231.5156378130 0.118E-02 0.6360761308 0.0110809276 4115.0661
6 -231.5161037283 0.102E-02 0.6392259562 0.0111471696 4684.0295
7 -231.5155015485 0.106E-02 0.6336753568 0.0110814725 5115.5376
8 -231.5155389291 0.910E-03 0.6336985905 0.0110931839 5567.9556
9 -231.5157145051 0.835E-03 0.6358922493 0.0111000542 5907.5494
10 -231.5158157463 0.785E-03 0.6369566464 0.0111079070 6250.2655
12 -231.5156501630 0.753E-03 0.6346969859 0.0111054658 6537.7286
13 -231.5154757192 0.714E-03 0.6335086175 0.0110816296 6660.0120
14 -231.5157518906 0.717E-03 0.6353563239 0.0111227203 7239.7925
15 -231.5160921424 0.751E-03 0.6386703966 0.0111597653 7575.4535
17 -231.5159748840 0.659E-03 0.6373926324 0.0111466899 7681.9681
18 -231.5159824782 0.621E-03 0.6379479704 0.0111392580 7979.2063
19 -231.5159615110 0.580E-03 0.6377879084 0.0111366638 8213.3910
20 -231.5160342559 0.541E-03 0.6388287548 0.0111381023 8721.9255
21 -231.5160093718 0.515E-03 0.6388555526 0.0111308676 8780.5118
22 -231.5160331015 0.491E-03 0.6392747047 0.0111287128 9102.4576
24 -231.5158443474 0.492E-03 0.6376943700 0.0111077114 9536.6345
27 -231.5158184249 0.462E-03 0.6377192549 0.0111049196 9770.3116
28 -231.5158634564 0.447E-03 0.6381392005 0.0111111257 10178.9366
29 -231.5158551842 0.418E-03 0.6380459769 0.0111112321 10580.4926
30 -231.5159336402 0.411E-03 0.6387079562 0.0111212973 10781.1738
32 -231.5158607222 0.388E-03 0.6382198204 0.0111112181 11099.3873
33 -231.5159622528 0.384E-03 0.6386512972 0.0111316770 11484.7484
34 -231.5159277510 0.374E-03 0.6384449841 0.0111250927 11691.7215
35 -231.5159643796 0.357E-03 0.6387622969 0.0111305096 11787.1173
36 -231.5159718736 0.347E-03 0.6386405856 0.0111337641 12092.9655
38 -231.5160889410 0.322E-03 0.6394944426 0.0111509911 12213.4845
40 -231.5161849033 0.314E-03 0.6402825824 0.0111629731 12289.9665
41 -231.5162185136 0.312E-03 0.6404135900 0.0111696714 12687.8447
42 -231.5162461305 0.306E-03 0.6407498776 0.0111720795 13022.4788
43 -231.5162371514 0.299E-03 0.6403161083 0.0111765858 13191.3815
44 -231.5162959361 0.298E-03 0.6407745739 0.0111846497 13203.9706
45 -231.5163939962 0.301E-03 0.6415885665 0.0111968669 13566.5717
46 -231.5163252250 0.303E-03 0.6409695311 0.0111891721 13626.2049
48 -231.5162982564 0.272E-03 0.6406626527 0.0111861485 13975.5585
51 -231.5163685397 0.264E-03 0.6410134201 0.0111987381 14072.1877
52 -231.5164310114 0.255E-03 0.6416848421 0.0112052686 14182.1199
53 -231.5163585756 0.260E-03 0.6410944589 0.0111960926 14514.1585
56 -231.5164475033 0.252E-03 0.6419428458 0.0112059306 14852.3216
59 -231.5163506039 0.252E-03 0.6410035454 0.0111952624 14881.8239
60 -231.5163370355 0.252E-03 0.6408120172 0.0111942692 15045.3245
62 -231.5163331731 0.247E-03 0.6405800389 0.0111966654 15224.1115
64 -231.5163759862 0.241E-03 0.6408657552 0.0112038535 15280.8002
65 -231.5163996079 0.238E-03 0.6411159739 0.0112061943 15573.5275
67 -231.5164336777 0.242E-03 0.6413097291 0.0112114252 15647.0277
70 -231.5163362938 0.239E-03 0.6403890670 0.0112003884 15768.8567
72 -231.5163322019 0.233E-03 0.6403788205 0.0111996434 15864.0415
73 -231.5162938350 0.233E-03 0.6399949058 0.0111958793 16137.9444
77 -231.5162830307 0.217E-03 0.6396450587 0.0111981341 16245.8805
78 -231.5162862745 0.214E-03 0.6396602206 0.0111989088 16322.0875
79 -231.5162963024 0.212E-03 0.6397860981 0.0111995371 16353.1305
80 -231.5162803503 0.210E-03 0.6395681450 0.0111989597 16479.8795
81 -231.5161540298 0.219E-03 0.6384558339 0.0111844190 16502.7733
82 -231.5161546978 0.216E-03 0.6384602458 0.0111847238 16610.0875
83 -231.5161874795 0.216E-03 0.6387086666 0.0111889924 16619.9245
84 -231.5162119779 0.215E-03 0.6389366256 0.0111915162 16720.3317
85 -231.5162356742 0.214E-03 0.6391864113 0.0111937205 16845.7906
86 -231.5162401755 0.198E-03 0.6392432918 0.0111937142 16869.1814
87 -231.5162513360 0.196E-03 0.6393148224 0.0111951251 16966.5505
88 -231.5162358415 0.194E-03 0.6391301188 0.0111939531 17003.5315
89 -231.5162220930 0.193E-03 0.6390276249 0.0111920274 17094.3497
91 -231.5162188617 0.189E-03 0.6389546988 0.0111928094 17238.1165
92 -231.5162254498 0.187E-03 0.6389501938 0.0111943096 17319.7899
93 -231.5162150582 0.184E-03 0.6387628091 0.0111944932 17394.3835
94 -231.5161826722 0.185E-03 0.6384424768 0.0111913918 17409.6765
95 -231.5161300616 0.190E-03 0.6379920046 0.0111848323 17457.7312
96 -231.5161762306 0.194E-03 0.6384690167 0.0111890790 17553.7034
97 -231.5161462215 0.194E-03 0.6381609723 0.0111862525 17680.6245
98 -231.5161455351 0.192E-03 0.6381816566 0.0111855613 17700.7326
100 -231.5161015440 0.180E-03 0.6376401487 0.0111826623 17759.0815
101 -231.5161029889 0.178E-03 0.6376372113 0.0111833591 17799.9345
103 -231.5161172129 0.175E-03 0.6377369396 0.0111853393 17894.4565
104 -231.5160960850 0.171E-03 0.6376037859 0.0111821387 18061.3615
105 -231.5160601826 0.174E-03 0.6373091733 0.0111775062 18165.2206
107 -231.5160459909 0.171E-03 0.6371533695 0.0111763155 18213.6445
109 -231.5159779232 0.175E-03 0.6365672568 0.0111679745 18267.2326
110 -231.5159967103 0.175E-03 0.6367689088 0.0111698833 18278.3055
111 -231.5159972119 0.173E-03 0.6368009578 0.0111697335 18421.0885
112 -231.5160091165 0.172E-03 0.6369316374 0.0111706526 18440.9390
113 -231.5160447436 0.174E-03 0.6373065320 0.0111738572 18542.1666
114 -231.5160617297 0.168E-03 0.6374099259 0.0111763096 18612.0323
115 -231.5160845095 0.168E-03 0.6376548798 0.0111784747 18649.4227
117 -231.5160862958 0.166E-03 0.6376786366 0.0111785640 18698.4685
118 -231.5160841512 0.164E-03 0.6376742027 0.0111782536 18754.8475
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.255291 GB ] [ VIRT MEM : 46.026588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106269.100522 s ] [ CPU TIME: 7316562.192873 s ] <<<<< ..
* Number of generators 20964642
.. >>>>> [ RES MEM : 28.255291 GB ] [ VIRT MEM : 46.026588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 106269.147511 s ] [ CPU TIME: 7316562.239691 s ] <<<<< ..
* Number of selectors 20964642
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8960866799848933
Summary at N_det = 20971520
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43276347
# PT2 -0.08331517 0.00016286
# rPT2 -0.08239419 0.00016106
#
# E+PT2 -231.51607864 0.00016286
# E+rPT2 -231.51515766 0.00016106
# ============ =============================
N_det = 20971520
N_states = 1
* State 1
< S^2 > = 5.264015419368907E-003
E = -231.432763472865
Variance = 0.637613094643567
PT norm = 0.105724697851160
PT2 = -8.331516707372005E-002
rPT2 = -8.239418858501825E-002
E+PT2 = -231.516078639938 +/- 1.628628190267508E-004
E+rPT2 = -231.515157661450 +/- 1.610625087327049E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.241571047299
Vee = 278.716953904217
Vecp = 0.000000000000000E+000
T = 231.212035109369
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0840 -231.58189842
-0.0855 -231.56902677
-0.0867 -231.57120253
-0.0880 -231.57342659
-0.0899 -231.58017635
-0.0940 -231.58241106
-0.1005 -231.58494381
=========== ===================
* Number of unique beta determinants 3576006
* Number of unique alpha determinants 3614469
.. >>>>> [ RES MEM : 33.569279 GB ] [ VIRT MEM : 54.061356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124197.181225 s ] [ CPU TIME: 8532615.074009 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41942967
* Number of threads for diagonalization 72
* Memory(Gb) 66.30273018032312
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4327634693 0.005264 0.551E-03
2 -231.4372846158 0.006340 0.534E-04
3 -231.4374200141 0.006507 0.104E-04
4 -231.4374361301 0.006556 0.518E-06
5 -231.4374382506 0.006562 0.556E-07
6 -231.4374385680 0.006564 0.125E-07
7 -231.4374386330 0.006565 0.295E-08
8 -231.4374386482 0.006565 0.620E-09
9 -231.4374386514 0.006565 0.140E-09
10 -231.4374386521 0.006565 0.338E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 73.969978 GB ] [ VIRT MEM : 101.933014 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302308.227986 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 33.032570 GB ] [ VIRT MEM : 53.495495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302312.220949 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -231.4374386521179
* S^2 of state 1 0.6564854451755553E-02
* Saved determinants 41942967
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.722668 GB ] [ VIRT MEM : 45.875984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302801.129950 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 30.722668 GB ] [ VIRT MEM : 45.875984 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302801.220864 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
* PT2 Energy denominator -231.4374386521179
.. >>>>> [ RES MEM : 37.288967 GB ] [ VIRT MEM : 51.504250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302838.316246 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 37.288967 GB ] [ VIRT MEM : 51.504250 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 302838.403131 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
* Number of tasks 42670581
* Number of fragmented tasks 12385
* Number of threads for PT2 72
* Memory (Gb) 45.22153195876628
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -231.5166011813 0.195E-02 0.6045804863 0.0106441053 5036.6945
4 -231.5168369843 0.128E-02 0.6069996124 0.0106539065 6135.5859
5 -231.5175961420 0.133E-02 0.6143823297 0.0107306414 7121.9094
6 -231.5177365254 0.108E-02 0.6143059917 0.0107677295 8203.6928
7 -231.5180780014 0.968E-03 0.6179613935 0.0108004577 8969.7188
8 -231.5185526755 0.964E-03 0.6231192152 0.0108458245 9848.2479
9 -231.5180991176 0.880E-03 0.6195823764 0.0107808027 10707.1338
10 -231.5179800848 0.806E-03 0.6185312326 0.0107651866 10852.7810
11 -231.5182084922 0.751E-03 0.6205199310 0.0107960691 11094.0225
12 -231.5184013838 0.712E-03 0.6222492855 0.0108203684 11715.5540
13 -231.5182241083 0.678E-03 0.6209402108 0.0107981471 11991.1326
14 -231.5187319701 0.813E-03 0.6256191663 0.0108563513 12569.1287
15 -231.5190975048 0.852E-03 0.6290695228 0.0108988381 13072.7545
16 -231.5189422415 0.812E-03 0.6279480614 0.0108753647 13506.7089
18 -231.5190705599 0.737E-03 0.6287556003 0.0108939757 13859.2592
19 -231.5189315388 0.711E-03 0.6275759163 0.0108792330 14501.3372
20 -231.5186975277 0.709E-03 0.6256495785 0.0108504933 15311.6568
21 -231.5186443760 0.676E-03 0.6252595141 0.0108429689 15466.1529
22 -231.5184689644 0.669E-03 0.6237766028 0.0108218967 15645.2291
23 -231.5182210631 0.688E-03 0.6216886428 0.0107939125 15833.9944
24 -231.5183174809 0.665E-03 0.6221518683 0.0108102002 16218.9319
25 -231.5183092289 0.638E-03 0.6219501601 0.0108110081 16455.8320
26 -231.5182160233 0.620E-03 0.6207711616 0.0108059310 16529.7772
27 -231.5181974486 0.596E-03 0.6200894552 0.0108116539 17215.7869
28 -231.5182447091 0.576E-03 0.6204734074 0.0108174023 17883.1160
29 -231.5183425039 0.554E-03 0.6211727995 0.0108311105 18387.2963
30 -231.5183393790 0.535E-03 0.6213298053 0.0108266972 18983.4662
31 -231.5183641876 0.518E-03 0.6216488419 0.0108292572 19120.2734
32 -231.5183143164 0.504E-03 0.6210212436 0.0108265095 19582.4389
33 -231.5183457823 0.497E-03 0.6214008259 0.0108270597 19865.4609
34 -231.5182848778 0.486E-03 0.6209494027 0.0108179986 20480.1267
35 -231.5183016697 0.472E-03 0.6209663575 0.0108204951 20820.6558
36 -231.5184182021 0.473E-03 0.6219596368 0.0108346509 20970.8564
37 -231.5183269163 0.469E-03 0.6209971888 0.0108262407 21087.0400
38 -231.5183887910 0.461E-03 0.6216668775 0.0108320499 21421.1169
39 -231.5183408556 0.451E-03 0.6211468058 0.0108274727 21447.4800
40 -231.5182304812 0.443E-03 0.6203143692 0.0108119717 22059.5029
41 -231.5181347233 0.442E-03 0.6194677034 0.0108005107 22101.1881
42 -231.5181125190 0.432E-03 0.6192903526 0.0107971620 22595.9414
43 -231.5181322183 0.422E-03 0.6195106559 0.0107982979 23137.6879
44 -231.5181245189 0.412E-03 0.6195567402 0.0107959832 23653.1729
46 -231.5181457108 0.389E-03 0.6199120004 0.0107968631 23767.5350
47 -231.5181762626 0.382E-03 0.6200373939 0.0108024425 24019.0979
48 -231.5181239780 0.378E-03 0.6196424220 0.0107946425 24189.1050
49 -231.5181508377 0.352E-03 0.6198009436 0.0107985496 24390.9226
50 -231.5181668084 0.341E-03 0.6198556784 0.0108012976 24705.4241
51 -231.5181836934 0.335E-03 0.6199366542 0.0108044920 24838.5232
52 -231.5181364015 0.332E-03 0.6196906323 0.0107968834 25058.0720
53 -231.5181445847 0.325E-03 0.6199539690 0.0107948447 25495.1137
55 -231.5180995590 0.318E-03 0.6195802100 0.0107893735 25623.3388
56 -231.5180885521 0.320E-03 0.6195418235 0.0107868317 26039.7834
58 -231.5181817602 0.316E-03 0.6201834156 0.0108003635 26057.9962
59 -231.5181146584 0.317E-03 0.6195847823 0.0107926277 26281.4912
61 -231.5181005035 0.317E-03 0.6195041811 0.0107910196 26360.1530
62 -231.5181448502 0.315E-03 0.6198779448 0.0107961425 26692.6732
63 -231.5181371365 0.310E-03 0.6197716748 0.0107953520 26801.8911
64 -231.5181472858 0.306E-03 0.6198196250 0.0107969062 27070.6250
65 -231.5181880600 0.304E-03 0.6202886783 0.0108007720 27260.0842
67 -231.5181360147 0.297E-03 0.6198112575 0.0107950731 27296.4431
69 -231.5182727092 0.282E-03 0.6212769684 0.0108079810 27474.6988
70 -231.5183151423 0.281E-03 0.6216191736 0.0108132684 27729.9259
71 -231.5183305313 0.277E-03 0.6217575995 0.0108147901 27787.8880
72 -231.5183358049 0.274E-03 0.6216763433 0.0108169980 28170.9109
73 -231.5183436054 0.270E-03 0.6218245723 0.0108166234 28319.6167
75 -231.5183900752 0.260E-03 0.6221254188 0.0108238210 28325.8268
76 -231.5183683788 0.257E-03 0.6219297377 0.0108212740 28366.2036
77 -231.5183775271 0.254E-03 0.6219621035 0.0108230027 28576.4916
78 -231.5183937968 0.251E-03 0.6221376034 0.0108245937 28807.5100
80 -231.5183743218 0.247E-03 0.6219964928 0.0108216632 29022.3452
81 -231.5183385261 0.246E-03 0.6216219095 0.0108184125 29104.7209
82 -231.5183213891 0.240E-03 0.6214119680 0.0108172529 29282.7529
83 -231.5183473887 0.239E-03 0.6216526254 0.0108204380 29314.9745
84 -231.5183725790 0.237E-03 0.6217978632 0.0108243113 29495.0869
85 -231.5184114961 0.238E-03 0.6221626100 0.0108284746 29601.1490
86 -231.5184228744 0.235E-03 0.6222666081 0.0108296946 29786.2591
87 -231.5184565225 0.229E-03 0.6224461053 0.0108354734 29971.0947
88 -231.5184330367 0.227E-03 0.6222138906 0.0108331798 29975.9379
89 -231.5184239737 0.225E-03 0.6220243296 0.0108336246 30149.0709
90 -231.5184179477 0.223E-03 0.6219548713 0.0108328962 30201.0874
91 -231.5183965334 0.221E-03 0.6218091101 0.0108295236 30380.2383
92 -231.5184058691 0.219E-03 0.6219261446 0.0108298481 30502.0039
93 -231.5183979948 0.217E-03 0.6218585032 0.0108288212 30642.9383
94 -231.5184452603 0.211E-03 0.6223300872 0.0108338168 30944.0700
97 -231.5185003777 0.208E-03 0.6228323903 0.0108406687 31042.2241
98 -231.5185288824 0.208E-03 0.6231121138 0.0108433638 31141.9211
100 -231.5184976858 0.206E-03 0.6227950965 0.0108403153 31308.5440
103 -231.5183441036 0.197E-03 0.6215841152 0.0108205146 31542.1059
104 -231.5183363466 0.195E-03 0.6215526137 0.0108192329 31746.1423
105 -231.5183184888 0.194E-03 0.6213630684 0.0108174383 31948.9643
107 -231.5183429381 0.196E-03 0.6217332226 0.0108184843 32010.1669
108 -231.5183158665 0.191E-03 0.6213782589 0.0108172625 32056.8629
109 -231.5182958572 0.191E-03 0.6211869772 0.0108151926 32160.9993
110 -231.5182964076 0.189E-03 0.6212019009 0.0108149397 32223.0016
111 -231.5182788884 0.188E-03 0.6209913937 0.0108137114 32386.3707
112 -231.5182702956 0.187E-03 0.6209140977 0.0108126382 32457.9826
113 -231.5182886801 0.186E-03 0.6210856723 0.0108149649 32585.1290
114 -231.5183412417 0.192E-03 0.6215745039 0.0108207414 32861.5790
115 -231.5183318147 0.190E-03 0.6214793228 0.0108196759 32903.9956
117 -231.5183213238 0.186E-03 0.6213965859 0.0108187477 32909.9819
118 -231.5183155919 0.185E-03 0.6213536002 0.0108177744 33057.0261
119 -231.5183036601 0.184E-03 0.6212462964 0.0108164266 33106.3167
120 -231.5182835456 0.183E-03 0.6210285996 0.0108145333 33251.1368
121 -231.5182730220 0.182E-03 0.6209337622 0.0108133554 33253.9502
122 -231.5182433375 0.183E-03 0.6206268323 0.0108103228 33448.1639
123 -231.5182423350 0.182E-03 0.6206003158 0.0108104148 33638.8373
124 -231.5182507591 0.180E-03 0.6206211629 0.0108124218 33848.3055
125 -231.5182491653 0.179E-03 0.6206205044 0.0108118310 33995.9165
126 -231.5182313232 0.180E-03 0.6204521925 0.0108103523 34162.7940
127 -231.5182605033 0.181E-03 0.6207489988 0.0108130983 34237.2553
128 -231.5182495277 0.180E-03 0.6206538585 0.0108116244 34431.2601
129 -231.5182324213 0.179E-03 0.6204630386 0.0108100580 34460.2369
131 -231.5182062023 0.179E-03 0.6201745827 0.0108076590 34665.8752
134 -231.5183361552 0.182E-03 0.6214233607 0.0108214119 34849.0476
135 -231.5183432119 0.180E-03 0.6215115765 0.0108218445 34900.7291
136 -231.5183599706 0.180E-03 0.6216460195 0.0108239516 35069.8295
137 -231.5183600420 0.179E-03 0.6216559821 0.0108240283 35204.8357
138 -231.5183405458 0.178E-03 0.6214681497 0.0108219814 35398.0979
139 -231.5183534932 0.178E-03 0.6216122234 0.0108229459 35410.0724
140 -231.5183537078 0.176E-03 0.6215547870 0.0108237418 35455.5152
141 -231.5183665869 0.176E-03 0.6216434299 0.0108254425 35602.7008
142 -231.5183751148 0.175E-03 0.6216943171 0.0108269028 35720.7178
143 -231.5183851018 0.174E-03 0.6217943209 0.0108279789 35845.8239
144 -231.5183650777 0.174E-03 0.6215869797 0.0108260324 35913.8106
145 -231.5183432901 0.175E-03 0.6213804791 0.0108237062 36015.6583
146 -231.5183565242 0.174E-03 0.6215015002 0.0108252080 36106.9348
147 -231.5183499301 0.173E-03 0.6214394024 0.0108243871 36257.6039
148 -231.5183509434 0.172E-03 0.6214337846 0.0108247143 36428.9948
149 -231.5183564936 0.171E-03 0.6215236545 0.0108247531 36460.9918
150 -231.5183408905 0.167E-03 0.6214947936 0.0108213418 36476.0936
151 -231.5183291386 0.166E-03 0.6213650924 0.0108203451 36751.5778
152 -231.5183389364 0.166E-03 0.6214650394 0.0108214916 36819.8849
153 -231.5183271148 0.165E-03 0.6213456583 0.0108203061 36982.8709
154 -231.5183199919 0.164E-03 0.6212433508 0.0108199829 37148.2820
155 -231.5183281975 0.163E-03 0.6213361119 0.0108207233 37278.4129
156 -231.5183203892 0.162E-03 0.6212809081 0.0108195903 37379.9283
157 -231.5183175151 0.160E-03 0.6212556060 0.0108192142 37528.4081
158 -231.5183146637 0.159E-03 0.6212454830 0.0108187129 37637.7772
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 37.646820 GB ] [ VIRT MEM : 51.413654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340637.709812 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 41928531
.. >>>>> [ RES MEM : 37.646820 GB ] [ VIRT MEM : 51.413654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 340637.800906 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 41928531
* Number of comb teeth 100
* pt2_n_tasks_max 870
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8993838120037954
Summary at N_det = 41942967
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -231.43743865
# PT2 -0.08087601 0.00015944
# rPT2 -0.08001040 0.00015773
#
# E+PT2 -231.51831466 0.00015944
# E+rPT2 -231.51744905 0.00015773
# ============ =============================
N_det = 41942967
N_states = 1
* State 1
< S^2 > = 6.564854451755553E-003
E = -231.437438652118
Variance = 0.621245483036951
PT norm = 0.104013042165608
PT2 = -8.087601158293722E-002
rPT2 = -8.001040201131919E-002
E+PT2 = -231.518314663701 +/- 1.594391908823730E-004
E+rPT2 = -231.517449054129 +/- 1.577327258006067E-004
-----
Energy components
=================
State 1
---------
Vnn = 203.879818560847
Ven = -945.246929710769
Vee = 278.708279861240
Vecp = 0.000000000000000E+000
T = 231.221392636564
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0824 -231.59435831
-0.0840 -231.58988925
-0.0855 -231.58126240
-0.0867 -231.57952944
-0.0880 -231.57898515
-0.0899 -231.58194083
-0.0940 -231.58293908
=========== ===================
* Number of unique beta determinants 5356566
* Number of unique alpha determinants 5423556
.. >>>>> [ RES MEM : 50.963902 GB ] [ VIRT MEM : 66.597164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414873.018948 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83885910
* Number of threads for diagonalization 72
* Memory(Gb) 114.7719204910100
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -231.4374386522 0.006565 0.113E-02
2 -231.4467343141 0.008305 0.189E-03
3 -231.4470845092 0.008661 0.265E-04
4 -231.4471368146 0.008803 0.182E-05
5 -231.4471450482 0.008826 0.322E-06
6 -231.4471469777 0.008827 0.968E-07
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