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Ec/imidazole/cc-pvtz/imidazole.fci.out
Mickaël Véril 186ff52171 out update
2020-11-03 10:20:46 +01:00

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Date: 28/10/2020 11:11:29
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole
Task server running : tcp://172.28.1.29:41279
* mo_num 206
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.036048 s ] [ CPU TIME: 2.478467 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010880 GB ] [ VIRT MEM : 4.857998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060343 s ] [ CPU TIME: 4.078783 s ] <<<<< ..
* N_int 4
MO map initialized: 227303181
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066291 s ] [ CPU TIME: 4.469344 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.012592 GB ] [ VIRT MEM : 4.870811 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068194 s ] [ CPU TIME: 4.598901 s ] <<<<< ..
AO map initialized : 384490315
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.015873 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.079256 s ] [ CPU TIME: 5.331061 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.015915 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083319 s ] [ CPU TIME: 5.598456 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.015961 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.090495 s ] [ CPU TIME: 5.985711 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.016052 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.096659 s ] [ CPU TIME: 6.300431 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101914 s ] [ CPU TIME: 6.655425 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.016270 GB ] [ VIRT MEM : 4.872654 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.103247 s ] [ CPU TIME: 6.748603 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.017746 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.255980 s ] [ CPU TIME: 15.926046 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.017883 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.265158 s ] [ CPU TIME: 16.521768 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.017910 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.268744 s ] [ CPU TIME: 16.730253 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.017921 GB ] [ VIRT MEM : 5.070198 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.271443 s ] [ CPU TIME: 16.908565 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 2202.68785476685 MB
Number of AO integrals : 191596254
cpu time : 3543.32258400000 s
wall time : 53.5619359016418 s ( x 66.1537437800374 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 1.980637 GB ] [ VIRT MEM : 7.397545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.775469 s ] [ CPU TIME: 3551.729692 s ] <<<<< ..
Buffers : 364.4832 MB / core
25.95745 % in 28.0175650119781 s 2198.03646850586 MB
50.63830 % in 48.5765528678894 s 2326.48949432373 MB
82.55319 % in 67.2167608737946 s 2333.34860610962 MB
Molecular integrals provided:
Size of MO map 2335.11589813232 MB
Number of MO integrals: 122277981
cpu time : 4773.97756400000 s
wall time : 74.1065230369568 s ( x 64.4204770154879 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.848631 s ] [ CPU TIME: 8329.317910 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.865765 s ] [ CPU TIME: 8330.496773 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.888001 s ] [ CPU TIME: 8332.026814 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 5.095772 GB ] [ VIRT MEM : 10.556320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.888826 s ] [ CPU TIME: 8332.083619 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 5.101776 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.917759 s ] [ CPU TIME: 8334.074756 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.953117 s ] [ CPU TIME: 8336.480701 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 5.101898 GB ] [ VIRT MEM : 10.562290 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.953984 s ] [ CPU TIME: 8336.540529 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.102135 GB ] [ VIRT MEM : 10.568260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.955546 s ] [ CPU TIME: 8336.641515 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.961483 s ] [ CPU TIME: 8337.036748 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.962303 s ] [ CPU TIME: 8337.092977 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.977472 s ] [ CPU TIME: 8338.122691 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.137016 GB ] [ VIRT MEM : 10.615181 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.978183 s ] [ CPU TIME: 8338.171539 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.932432 s ] [ CPU TIME: 8412.211282 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 7.140553 GB ] [ VIRT MEM : 12.621048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 132.975992 s ] [ CPU TIME: 8412.212116 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.047456 s ] [ CPU TIME: 8414.795000 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 7.143295 GB ] [ VIRT MEM : 12.687267 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.058694 s ] [ CPU TIME: 8415.568490 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.096845 s ] [ CPU TIME: 8417.364843 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 7.147484 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.099951 s ] [ CPU TIME: 8417.582291 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.142982 s ] [ CPU TIME: 8420.623914 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.143742 s ] [ CPU TIME: 8420.677540 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.159199 s ] [ CPU TIME: 8421.757210 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.160048 s ] [ CPU TIME: 8421.816998 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.160411 s ] [ CPU TIME: 8421.842637 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 7.147682 GB ] [ VIRT MEM : 12.691177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.164073 s ] [ CPU TIME: 8422.098686 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.175790 s ] [ CPU TIME: 8422.928568 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.176642 s ] [ CPU TIME: 8422.989515 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.155811 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.189271 s ] [ CPU TIME: 8423.884250 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.156643 GB ] [ VIRT MEM : 12.697147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.231993 s ] [ CPU TIME: 8426.910628 s ] <<<<< ..
* Energy of state 1 -224.8947799882117
* 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 : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.276591 s ] [ CPU TIME: 8430.063855 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 7.157646 GB ] [ VIRT MEM : 12.709343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.277447 s ] [ CPU TIME: 8430.125149 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.278609 s ] [ CPU TIME: 8430.201100 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.278975 s ] [ CPU TIME: 8430.227782 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 7.158012 GB ] [ VIRT MEM : 12.715313 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.279358 s ] [ CPU TIME: 8430.254934 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.8947799882117
* Estimated memory/thread (Gb) 0.2384185791015625E-06
* Number of virtual MOs 0
* Number of active MOs 201
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 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
114 115 116 117 118 119
120 121 122 123 124 125
126 127 128 129 130 131
132 133 134 135 136 137
138 139 140 141 142 143
144 145 146 147 148 149
150 151 152 153 154 155
156 157 158 159 160 161
162 163 164 165 166 167
168 169 170 171 172 173
174 175 176 177 178 179
180 181 182 183 184 185
186 187 188 189 190 191
192 193 194 195 196 197
198 199 200 201 202 203
204 205 206
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 7.160122 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.345865 s ] [ CPU TIME: 8434.293227 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 7.160366 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.514538 s ] [ CPU TIME: 8453.275047 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.161346 GB ] [ VIRT MEM : 12.732006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.522733 s ] [ CPU TIME: 8453.829385 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 : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.565047 s ] [ CPU TIME: 8456.739970 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3536800349053209E-10
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.89477999
# PT2 -1.04906322 0.00000000
# rPT2 -0.72725753 0.00000000
#
# E+PT2 -225.94384321 0.00000000
# E+rPT2 -225.62203752 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.894779988212
Variance = 3.79810195702964
PT norm = 0.665200764854928
PT2 = -1.04906321792698
rPT2 = -0.727257534921119
E+PT2 = -225.943843206139 +/- 0.000000000000000E+000
E+rPT2 = -225.622037523133 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 7.161354 GB ] [ VIRT MEM : 12.732010 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.567405 s ] [ CPU TIME: 8456.904338 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 = 163.504349721064
Ven = -852.577433714697
Vee = 239.655682399467
Vecp = 0.000000000000000E+000
T = 224.522621605954
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.604192 s ] [ CPU TIME: 8459.459773 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.607553 s ] [ CPU TIME: 8459.686176 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 7.179089 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.610597 s ] [ CPU TIME: 8459.892021 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.179508 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.638262 s ] [ CPU TIME: 8461.827111 s ] <<<<< ..
* Energy of state 1 -224.9109654083970
* 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 : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.686864 s ] [ CPU TIME: 8465.267077 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 7.179680 GB ] [ VIRT MEM : 12.755470 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.687240 s ] [ CPU TIME: 8465.293958 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9109654083970
.. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.696711 s ] [ CPU TIME: 8465.973902 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 7.186222 GB ] [ VIRT MEM : 12.761440 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 140.697080 s ] [ CPU TIME: 8466.000724 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) 0.2289864551275968E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8470610125 0.896E-01 3.7243808364 0.3386640127 3.6362
4 -225.9216701842 0.00 3.7665860008 0.3978232466 3.6363
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.387105 s ] [ CPU TIME: 8500.197549 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 7.192722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.387475 s ] [ CPU TIME: 8500.224700 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 0.2189462768091751E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.91096541
# PT2 -1.01070478 0.00000000
# rPT2 -0.72305621 0.00000000
#
# E+PT2 -225.92167018 0.00000000
# E+rPT2 -225.63402162 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -224.910965408397
Variance = 3.76658600082509
PT norm = 0.630732309757335
PT2 = -1.01070477580858
rPT2 = -0.723056207776876
E+PT2 = -225.921670184206 +/- 0.000000000000000E+000
E+rPT2 = -225.634021616174 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.516666439607
Vee = 239.577878972855
Vecp = 0.000000000000000E+000
T = 224.523472337292
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7273 -227.69650630
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.192909 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.560782 s ] [ CPU TIME: 8512.447299 s ] <<<<< ..
* Energy of state 1 -224.9184637035317
* S^2 of state 1 0.2627566696457652E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 7
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.612899 s ] [ CPU TIME: 8516.080294 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.613293 s ] [ CPU TIME: 8516.108105 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9184637035317
.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.618500 s ] [ CPU TIME: 8516.476918 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 7.193081 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 144.618882 s ] [ CPU TIME: 8516.504171 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) 0.2299601100385189E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8299233668 0.979E-01 3.6947605735 0.3184366033 3.7370
9 -225.9108401885 0.00 3.7527856302 0.3758590897 3.7372
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.375198 s ] [ CPU TIME: 8566.714584 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 7.193588 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 148.375606 s ] [ CPU TIME: 8566.741764 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 0.3179186832679460E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.91846370
# PT2 -0.99237648 0.00000000
# rPT2 -0.72127770 0.00000000
#
# E+PT2 -225.91084019 0.00000000
# E+rPT2 -225.63974141 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 2.627566696457652E-003
E = -224.918463703532
Variance = 3.75278563018730
PT norm = 0.613073478241795
PT2 = -0.992376484974071
rPT2 = -0.721277703789790
E+PT2 = -225.910840188506 +/- 0.000000000000000E+000
E+rPT2 = -225.639741407321 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.488783236673
Vee = 239.542550654571
Vecp = 0.000000000000000E+000
T = 224.523419157506
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7231 -227.95942011
-0.7273 -227.76091896
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.193626 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.153098 s ] [ CPU TIME: 8582.418826 s ] <<<<< ..
* Energy of state 1 -224.9265670510466
* S^2 of state 1 0.7845974544777197E-03
* Saved determinants 20
--------------------------------------------------------------------------------
* 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 : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.205842 s ] [ CPU TIME: 8585.981674 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.206212 s ] [ CPU TIME: 8586.007450 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9265670510466
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.211295 s ] [ CPU TIME: 8586.356250 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 149.211664 s ] [ CPU TIME: 8586.382300 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) 0.2319074198603630E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7494696241 0.182 3.5494845849 0.2752484262 3.8625
19 -225.9017842243 0.00 3.7334641659 0.3612974481 4.5146
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.749436 s ] [ CPU TIME: 8675.328058 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 7.193722 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.749809 s ] [ CPU TIME: 8675.353625 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 0.4248612912681983E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.92656705
# PT2 -0.97521717 0.00000000
# rPT2 -0.71638801 0.00000000
#
# E+PT2 -225.90178422 0.00000000
# E+rPT2 -225.64295506 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 7.845974544777197E-004
E = -224.926567051047
Variance = 3.73346416593640
PT norm = 0.601080234318972
PT2 = -0.975217173236045
rPT2 = -0.716388012484045
E+PT2 = -225.901784224283 +/- 0.000000000000000E+000
E+rPT2 = -225.642955063531 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.494839823988
Vee = 239.528393610582
Vecp = 0.000000000000000E+000
T = 224.535529441295
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7213 -226.11378740
-0.7231 -226.49928885
-0.7273 -227.02774066
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.194008 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.802246 s ] [ CPU TIME: 8678.844376 s ] <<<<< ..
* Energy of state 1 -224.9352366981868
* S^2 of state 1 0.1801936946699646E-04
* Saved determinants 40
--------------------------------------------------------------------------------
* 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 : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.851825 s ] [ CPU TIME: 8682.183710 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.852197 s ] [ CPU TIME: 8682.209692 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9352366981868
.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.857543 s ] [ CPU TIME: 8682.577006 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 7.194088 GB ] [ VIRT MEM : 12.766689 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 153.857910 s ] [ CPU TIME: 8682.602602 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) 0.2358020395040512E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7959943168 0.120 3.7738402378 0.2789163628 5.8869
39 -225.8929180187 0.00 3.7140712131 0.3474359784 5.8875
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.769033 s ] [ CPU TIME: 8864.002371 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 7.194847 GB ] [ VIRT MEM : 12.766834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.769418 s ] [ CPU TIME: 8864.026306 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 0.5385609744805889E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.93523670
# PT2 -0.95768132 0.00000000
# rPT2 -0.71074347 0.00000000
#
# E+PT2 -225.89291802 0.00000000
# E+rPT2 -225.64598017 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.801936946699646E-005
E = -224.935236698187
Variance = 3.71407121312228
PT norm = 0.589437001234414
PT2 = -0.957681320497412
rPT2 = -0.710743468210926
E+PT2 = -225.892918018684 +/- 0.000000000000000E+000
E+rPT2 = -225.645980166398 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.528725654810
Vee = 239.535048693959
Vecp = 0.000000000000000E+000
T = 224.554090541600
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7164 -226.02689172
-0.7213 -226.06598402
-0.7231 -226.25952902
-0.7273 -226.60916870
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.195583 GB ] [ VIRT MEM : 12.768745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.852732 s ] [ CPU TIME: 8869.191241 s ] <<<<< ..
* Energy of state 1 -224.9444120074430
* S^2 of state 1 0.2287494448073997E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* 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 : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.907053 s ] [ CPU TIME: 8872.664431 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.907436 s ] [ CPU TIME: 8872.689908 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9444120074430
.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.912818 s ] [ CPU TIME: 8873.043804 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 7.195820 GB ] [ VIRT MEM : 12.768913 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159.913183 s ] [ CPU TIME: 8873.068212 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) 0.2435912787914276E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7720019133 0.139 3.7643065549 0.2610824052 8.0992
78 -225.8841259704 0.00 3.6900201744 0.3343224061 8.8115
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.759994 s ] [ CPU TIME: 9325.749528 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 7.202602 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.760374 s ] [ CPU TIME: 9325.773932 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 0.6583412135461006E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.94441201
# PT2 -0.93971396 0.00000000
# rPT2 -0.70426305 0.00000000
#
# E+PT2 -225.88412597 0.00000000
# E+rPT2 -225.64867505 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.287494448073997E-003
E = -224.944412007443
Variance = 3.69002017444806
PT norm = 0.578206196896617
PT2 = -0.939713962942077
rPT2 = -0.704263046640896
E+PT2 = -225.884125970385 +/- 0.000000000000000E+000
E+rPT2 = -225.648675054084 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.524314645698
Vee = 239.513826985350
Vecp = 0.000000000000000E+000
T = 224.561725931841
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7107 -225.94154332
-0.7164 -225.98006006
-0.7213 -226.01717663
-0.7231 -226.13770341
-0.7273 -226.37275268
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.203590 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.819818 s ] [ CPU TIME: 9329.656338 s ] <<<<< ..
* Energy of state 1 -224.9551551301510
* S^2 of state 1 0.8964980396519971E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 65
* Number of unique alpha determinants 65
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.875204 s ] [ CPU TIME: 9333.384054 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.875595 s ] [ CPU TIME: 9333.412394 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9551551301510
.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.880751 s ] [ CPU TIME: 9333.782155 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 7.203663 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 168.881117 s ] [ CPU TIME: 9333.808934 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) 0.2591697573661804E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7102745743 0.199 3.6884488292 0.2345187758 9.6838
72 -225.8555142405 0.116E-01 3.6476973857 0.3100992989 11.0846
123 -225.8676433097 0.696E-02 3.6551174662 0.3172415490 12.1263
135 -225.8689851243 0.635E-02 3.6548308518 0.3181448551 13.1420
149 -225.8699653620 0.576E-02 3.6571519885 0.3184684434 14.1950
156 -225.8752521442 0.00 3.6624160385 0.3208984987 14.4747
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.379585 s ] [ CPU TIME: 10224.295438 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 7.204052 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.379964 s ] [ CPU TIME: 10224.319336 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 0.7976168191044399E-01
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.95515513
# PT2 -0.92009701 0.00000000
# rPT2 -0.69656905 0.00000000
#
# E+PT2 -225.87525214 0.00000000
# E+rPT2 -225.65172418 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 8.964980396519971E-003
E = -224.955155130151
Variance = 3.66241603854100
PT norm = 0.566479036445011
PT2 = -0.920097014088633
rPT2 = -0.696569051272382
E+PT2 = -225.875252144240 +/- 0.000000000000000E+000
E+rPT2 = -225.651724181423 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.512912990029
Vee = 239.487739705114
Vecp = 0.000000000000000E+000
T = 224.565668433700
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7043 -225.92777422
-0.7107 -225.93382903
-0.7164 -225.95687723
-0.7213 -225.98502529
-0.7231 -226.06561971
-0.7273 -226.22813366
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.486399 s ] [ CPU TIME: 10231.502425 s ] <<<<< ..
* Energy of state 1 -224.9697114899798
* S^2 of state 1 0.1759536416877209E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 109
* Number of unique alpha determinants 109
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.548274 s ] [ CPU TIME: 10235.550118 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.548651 s ] [ CPU TIME: 10235.578416 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9697114899798
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.553856 s ] [ CPU TIME: 10235.951586 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 7.213974 GB ] [ VIRT MEM : 12.774754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 183.554223 s ] [ CPU TIME: 10235.978293 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) 0.2903267145156860E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7202348052 0.173 3.6029034708 0.2273242600 11.1076
75 -225.8489892722 0.992E-02 3.6081547621 0.2956961969 12.3365
76 -225.8492702959 0.979E-02 3.6081578687 0.2958808918 13.6108
129 -225.8586335209 0.587E-02 3.6149586916 0.3013968127 14.9263
152 -225.8592339554 0.511E-02 3.6148325613 0.3017455006 16.4987
161 -225.8598551854 0.483E-02 3.6144724665 0.3021920074 17.6742
180 -225.8613091938 0.434E-02 3.6167150653 0.3029351634 18.9529
199 -225.8621236486 0.399E-02 3.6232552807 0.3028444372 20.0791
218 -225.8623895259 0.368E-02 3.6263128261 0.3026617610 21.9676
230 -225.8616136563 0.378E-02 3.6273174497 0.3020994521 23.0452
258 -225.8620122911 0.342E-02 3.6257682764 0.3024718397 24.4359
281 -225.8621658760 0.317E-02 3.6273877273 0.3023801470 25.4417
299 -225.8610099728 0.347E-02 3.6306152065 0.3015247116 26.4577
313 -225.8636633143 0.00 3.6255382789 0.3033773959 27.3289
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.909854 s ] [ CPU TIME: 12043.801649 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 7.214211 GB ] [ VIRT MEM : 12.774982 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 210.910236 s ] [ CPU TIME: 12043.824515 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 0.9848977875120646E-01
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.96971149
# PT2 -0.89395182 0.00000000
# rPT2 -0.68587335 0.00000000
#
# E+PT2 -225.86366331 0.00000000
# E+rPT2 -225.65558484 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.759536416877209E-002
E = -224.969711489980
Variance = 3.62553827894515
PT norm = 0.550797055051239
PT2 = -0.893951824351459
rPT2 = -0.685873352718633
E+PT2 = -225.863663314331 +/- 0.000000000000000E+000
E+rPT2 = -225.655584842698 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.496083869208
Vee = 239.450722370095
Vecp = 0.000000000000000E+000
T = 224.571300288070
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6966 -225.90315396
-0.7043 -225.91270403
-0.7107 -225.92019744
-0.7164 -225.93614663
-0.7213 -225.95710337
-0.7231 -226.01132229
-0.7273 -226.12263194
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 7.225399 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.270613 s ] [ CPU TIME: 12068.164696 s ] <<<<< ..
* Energy of state 1 -224.9891580837360
* S^2 of state 1 0.1973092732491255E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 217
* Number of unique alpha determinants 217
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.746890 s ] [ CPU TIME: 12085.418007 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.747271 s ] [ CPU TIME: 12085.445435 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -224.9891580837360
.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.752811 s ] [ CPU TIME: 12085.843093 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 7.225483 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 211.753178 s ] [ CPU TIME: 12085.869884 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) 0.3526406288146973E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.6816476009 0.202 3.6267971752 0.2042036750 18.2835
148 -225.8482898844 0.560E-02 3.5759093952 0.2823614739 20.3615
189 -225.8513454541 0.456E-02 3.5753804405 0.2842153555 21.5325
196 -225.8510366367 0.443E-02 3.5761722879 0.2838860255 22.5923
222 -225.8496945047 0.424E-02 3.5780084550 0.2826894268 23.9185
237 -225.8509901524 0.406E-02 3.5810392527 0.2832430058 25.6024
244 -225.8511569630 0.395E-02 3.5800575401 0.2834317571 26.7657
266 -225.8514311201 0.373E-02 3.5795788513 0.2835891017 28.2461
286 -225.8507416400 0.355E-02 3.5805115813 0.2830746119 29.4537
311 -225.8493402220 0.360E-02 3.5794750251 0.2823304330 30.7284
313 -225.8493879183 0.358E-02 3.5792663640 0.2823783046 31.8745
334 -225.8505683794 0.343E-02 3.5803769062 0.2830262025 33.0254
359 -225.8501814715 0.325E-02 3.5789656945 0.2828382373 34.1885
376 -225.8487345681 0.334E-02 3.5755986375 0.2821909580 35.3944
388 -225.8491911447 0.324E-02 3.5761933981 0.2823928937 36.4984
400 -225.8501213658 0.320E-02 3.5797178042 0.2826432247 37.5834
416 -225.8501017906 0.320E-02 3.5807472469 0.2825399069 38.7157
422 -225.8501970925 0.316E-02 3.5802648628 0.2826434485 39.7987
456 -225.8501044267 0.307E-02 3.5770926190 0.2828255873 41.1754
466 -225.8505427848 0.302E-02 3.5779612768 0.2830332363 42.3744
490 -225.8510133889 0.288E-02 3.5776117153 0.2833387728 43.4693
497 -225.8510949565 0.283E-02 3.5771780229 0.2834300906 44.4892
514 -225.8516737137 0.277E-02 3.5784816000 0.2836885980 45.5473
532 -225.8509321809 0.278E-02 3.5780279542 0.2832255443 46.8138
540 -225.8501555523 0.287E-02 3.5758054653 0.2829200714 48.3208
567 -225.8504721780 0.273E-02 3.5744251840 0.2832487507 49.4371
584 -225.8501607371 0.273E-02 3.5759475132 0.2828984304 50.5417
606 -225.8504019368 0.263E-02 3.5748900627 0.2831497933 51.8316
630 -225.8520170742 0.00 3.5750957965 0.2840177515 52.8356
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.614779 s ] [ CPU TIME: 15733.970593 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 7.226273 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.615146 s ] [ CPU TIME: 15733.994347 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 0.1231483338518517
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -224.98915808
# PT2 -0.86285899 0.00000000
# rPT2 -0.67199927 0.00000000
#
# E+PT2 -225.85201707 0.00000000
# E+rPT2 -225.66115735 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 1.973092732491255E-002
E = -224.989158083736
Variance = 3.57509579646215
PT norm = 0.532933158543014
PT2 = -0.862858990414702
rPT2 = -0.671999269031717
E+PT2 = -225.852017074151 +/- 0.000000000000000E+000
E+rPT2 = -225.661157352768 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.448271602003
Vee = 239.388291899788
Vecp = 0.000000000000000E+000
T = 224.566471897415
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6859 -225.93106510
-0.6966 -225.91966621
-0.7043 -225.91960763
-0.7107 -225.92205578
-0.7164 -225.93084951
-0.7213 -225.94438534
-0.7231 -225.98016445
=========== ===================
* Number of unique alpha determinants 389
* Number of unique beta determinants 389
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.686214 s ] [ CPU TIME: 15738.424106 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.687259 s ] [ CPU TIME: 15738.495684 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.688610 s ] [ CPU TIME: 15738.588382 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.689414 s ] [ CPU TIME: 15738.643458 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.226742 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.689767 s ] [ CPU TIME: 15738.667987 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) 0.3389708697795868E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -224.9891795581 0.019698 0.153E-01
2 -225.0147359668 0.024477 0.101E-02
3 -225.0149546907 0.023989 0.397E-04
4 -225.0149785214 0.024280 0.669E-06
5 -225.0149790687 0.024288 0.215E-07
6 -225.0149790887 0.024289 0.590E-09
7 -225.0149790893 0.024289 0.136E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.779853 s ] [ CPU TIME: 15744.981798 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.227192 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.780264 s ] [ CPU TIME: 15745.010779 s ] <<<<< ..
* Energy of state 1 -225.0149790893474
* S^2 of state 1 0.2428872686481483E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.876741 s ] [ CPU TIME: 15750.340925 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.877115 s ] [ CPU TIME: 15750.368190 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 43
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0149790893474
.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.890305 s ] [ CPU TIME: 15751.310676 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 7.227348 GB ] [ VIRT MEM : 12.784172 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264.890676 s ] [ CPU TIME: 15751.338356 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 43
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4772809743881225E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8369813406 0.374E-03 3.5085178698 0.2593868513 31.6634
4 -225.8370314471 0.216E-03 3.5094142879 0.2593558047 33.6125
8 -225.8370659810 0.208E-03 3.5093579368 0.2593672501 36.6821
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.615149 s ] [ CPU TIME: 18206.173645 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 7.225925 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.615534 s ] [ CPU TIME: 18206.196730 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 43
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1555015579960419
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.01497909
# PT2 -0.82208689 0.00020846
# rPT2 -0.65277773 0.00016553
#
# E+PT2 -225.83706598 0.00020846
# E+rPT2 -225.66775682 0.00016553
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.428872686481483E-002
E = -225.014979089347
Variance = 3.50935793679427
PT norm = 0.509281111081329
PT2 = -0.822086891689460
rPT2 = -0.652777727562329
E+PT2 = -225.837065981037 +/- 2.084619136811298E-004
E+rPT2 = -225.667756816910 +/- 1.655290890436258E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.397042883539
Vee = 239.314042652528
Vecp = 0.000000000000000E+000
T = 224.563671420600
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6720 -225.89187949
-0.6859 -225.90697719
-0.6966 -225.90848621
-0.7043 -225.91076979
-0.7107 -225.91359758
-0.7164 -225.91990836
-0.7213 -225.92943998
=========== ===================
* Number of unique alpha determinants 670
* Number of unique beta determinants 671
.. >>>>> [ RES MEM : 7.226776 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.685889 s ] [ CPU TIME: 18210.533560 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) 0.6222873926162720E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0150221526 0.024196 0.176E-01
2 -225.0478013189 0.029826 0.113E-02
3 -225.0480745399 0.029175 0.333E-04
4 -225.0481015452 0.029577 0.617E-06
5 -225.0481022278 0.029584 0.246E-07
6 -225.0481022525 0.029584 0.659E-09
7 -225.0481022533 0.029584 0.209E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.797052 s ] [ CPU TIME: 18218.016932 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.227718 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.797458 s ] [ CPU TIME: 18218.045135 s ] <<<<< ..
* Energy of state 1 -225.0481022532782
* S^2 of state 1 0.2958409532178079E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.939911 s ] [ CPU TIME: 18224.731870 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.940300 s ] [ CPU TIME: 18224.758837 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 57
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0481022532782
.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.953479 s ] [ CPU TIME: 18225.662868 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 7.227882 GB ] [ VIRT MEM : 12.781109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.953850 s ] [ CPU TIME: 18225.688766 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 57
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7265408039093017E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8228011079 0.145E-02 3.4268045733 0.2325375629 61.3033
8 -225.8221653650 0.246E-03 3.4232879988 0.2324025635 70.3378
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.330326 s ] [ CPU TIME: 22832.855400 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 7.271736 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.330703 s ] [ CPU TIME: 22832.880116 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 57
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1962147327024601
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.04810225
# PT2 -0.77400164 0.00014263
# rPT2 -0.62807811 0.00011574
#
# E+PT2 -225.82210390 0.00014263
# E+rPT2 -225.67618036 0.00011574
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 2.958409532178079E-002
E = -225.048102253278
Variance = 3.42427505362282
PT norm = 0.482009773661388
PT2 = -0.774001642499777
rPT2 = -0.628078106737723
E+PT2 = -225.822103895778 +/- 1.426345710991263E-004
E+rPT2 = -225.676180360016 +/- 1.157434900033978E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.403514489568
Vee = 239.266207047137
Vecp = 0.000000000000000E+000
T = 224.584855468089
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6528 -225.89037972
-0.6720 -225.89098907
-0.6859 -225.89845388
-0.6966 -225.90103094
-0.7043 -225.90348249
-0.7107 -225.90606357
-0.7164 -225.91068440
=========== ===================
* Number of unique alpha determinants 1155
* Number of unique beta determinants 1154
.. >>>>> [ RES MEM : 7.272472 GB ] [ VIRT MEM : 12.824139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.405005 s ] [ CPU TIME: 22837.780912 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) 0.1156704127788544E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0481108295 0.029578 0.198E-01
2 -225.0883794570 0.032856 0.130E-02
3 -225.0887507319 0.032025 0.427E-04
4 -225.0887904403 0.032498 0.821E-06
5 -225.0887915727 0.032536 0.323E-07
6 -225.0887916113 0.032537 0.118E-08
7 -225.0887916127 0.032537 0.528E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.512544 s ] [ CPU TIME: 22845.341898 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.279423 GB ] [ VIRT MEM : 12.827595 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.512934 s ] [ CPU TIME: 22845.370765 s ] <<<<< ..
* Energy of state 1 -225.0887916127344
* S^2 of state 1 0.3253715868563491E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.751801 s ] [ CPU TIME: 22855.770482 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 7.278801 GB ] [ VIRT MEM : 12.826439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.752188 s ] [ CPU TIME: 22855.798844 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 72
* pt2_n_tasks_max 1
* PT2 Energy denominator -225.0887916127344
.. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.765294 s ] [ CPU TIME: 22856.737418 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 7.279186 GB ] [ VIRT MEM : 12.828049 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 372.765677 s ] [ CPU TIME: 22856.765568 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 72
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1225056588649750
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.8064238499 0.917E-03 3.3141666081 0.2032021874 114.3978
19 -225.8070423152 0.187E-03 3.3165495382 0.2033669957 127.6780
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.487720 s ] [ CPU TIME: 32001.801515 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 7.391029 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.488106 s ] [ CPU TIME: 32001.829689 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 72
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2453073242585778
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.08879161
# PT2 -0.71826959 0.00017877
# rPT2 -0.59688047 0.00014856
#
# E+PT2 -225.80706121 0.00017877
# E+rPT2 -225.68567209 0.00014856
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.253715868563491E-002
E = -225.088791612734
Variance = 3.31665332488455
PT norm = 0.450968487974190
PT2 = -0.718269594619276
rPT2 = -0.596880474310737
E+PT2 = -225.807061207354 +/- 1.787704639395438E-004
E+rPT2 = -225.685672087045 +/- 1.485578675588307E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.412524125815
Vee = 239.197880622328
Vecp = 0.000000000000000E+000
T = 224.621502169688
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6281 -225.86727005
-0.6528 -225.87670530
-0.6720 -225.88100600
-0.6859 -225.88710386
-0.6966 -225.89039261
-0.7043 -225.89315711
-0.7107 -225.89576901
=========== ===================
* Number of unique alpha determinants 1950
* Number of unique beta determinants 1950
.. >>>>> [ RES MEM : 7.392460 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.578822 s ] [ CPU TIME: 32008.201020 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) 0.2155869826674461E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.0888153048 0.032577 0.214E-01
2 -225.1373462209 0.038059 0.122E-02
3 -225.1377635947 0.037037 0.409E-04
4 -225.1378066832 0.037440 0.578E-06
5 -225.1378075786 0.037479 0.213E-07
6 -225.1378076070 0.037479 0.953E-09
7 -225.1378076081 0.037480 0.286E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.404152 GB ] [ VIRT MEM : 12.939030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.768090 s ] [ CPU TIME: 32021.605944 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.401699 GB ] [ VIRT MEM : 12.934441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 500.768835 s ] [ CPU TIME: 32021.659307 s ] <<<<< ..
* Energy of state 1 -225.1378076080937
* S^2 of state 1 0.3747975361696575E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.294633 s ] [ CPU TIME: 32045.611239 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 7.399723 GB ] [ VIRT MEM : 12.931725 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.295046 s ] [ CPU TIME: 32045.641070 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 87
* pt2_n_tasks_max 2
* PT2 Energy denominator -225.1378076080937
.. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.308086 s ] [ CPU TIME: 32046.563091 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 7.400063 GB ] [ VIRT MEM : 12.929852 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 501.308454 s ] [ CPU TIME: 32046.589353 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 87
* pt2_n_tasks_max 2
* Number of tasks 10669
* Number of fragmented tasks 429
* Number of threads for PT2 72
* Memory (Gb) 0.2222451448440552
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7918540878 0.141E-02 3.1770540205 0.1733498439 111.7684
8 -225.7923310923 0.481E-03 3.1782854070 0.1734979249 132.6119
9 -225.7928322101 0.507E-03 3.1805356284 0.1736360392 134.0205
12 -225.7930908747 0.432E-03 3.1814622080 0.1737122199 150.8378
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.544362 s ] [ CPU TIME: 42957.857758 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 7.568375 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.544755 s ] [ CPU TIME: 42957.886003 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 87
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3032712500831359
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.13780761
# PT2 -0.65532065 0.00032456
# rPT2 -0.55832635 0.00027652
#
# E+PT2 -225.79312826 0.00032456
# E+rPT2 -225.69613396 0.00027652
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.747975361696575E-002
E = -225.137807608094
Variance = 3.18154588587205
PT norm = 0.416801290209076
PT2 = -0.655320653482551
rPT2 = -0.558326348993288
E+PT2 = -225.793128261576 +/- 3.245567188736065E-004
E+rPT2 = -225.696133957087 +/- 2.765189330245435E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.435264471907
Vee = 239.128047364958
Vecp = 0.000000000000000E+000
T = 224.665059777791
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5969 -225.84763883
-0.6281 -225.85570254
-0.6528 -225.86373821
-0.6720 -225.86891697
-0.6859 -225.87440196
-0.6966 -225.87798378
-0.7043 -225.88091794
=========== ===================
* Number of unique alpha determinants 3417
* Number of unique beta determinants 3417
.. >>>>> [ RES MEM : 7.569668 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 653.686384 s ] [ CPU TIME: 42967.863508 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) 0.4104668647050858E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.1378101516 0.037485 0.224E-01
2 -225.1946366664 0.041157 0.135E-02
3 -225.1951637168 0.039865 0.393E-04
4 -225.1952122594 0.040192 0.627E-06
5 -225.1952132682 0.040218 0.233E-07
6 -225.1952133024 0.040217 0.888E-09
7 -225.1952133037 0.040217 0.322E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.589180 GB ] [ VIRT MEM : 13.099281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 654.168128 s ] [ CPU TIME: 43002.421562 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.581963 GB ] [ VIRT MEM : 13.085411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 654.169556 s ] [ CPU TIME: 43002.524628 s ] <<<<< ..
* Energy of state 1 -225.1952133036686
* S^2 of state 1 0.4021734906064982E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 654.790399 s ] [ CPU TIME: 43026.493103 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 7.574097 GB ] [ VIRT MEM : 13.076130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 654.790823 s ] [ CPU TIME: 43026.524147 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -225.1952133036686
.. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 654.807432 s ] [ CPU TIME: 43027.716099 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 7.579456 GB ] [ VIRT MEM : 13.081036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 654.807853 s ] [ CPU TIME: 43027.746827 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21846
* Number of fragmented tasks 683
* Number of threads for PT2 72
* Memory (Gb) 0.4216868340969085
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7831926673 0.458E-03 3.0199331941 0.1449066927 154.5559
4 -225.7818376000 0.164E-02 3.0121926962 0.1446015401 165.9363
8 -225.7814578341 0.824E-03 3.0094952162 0.1445341790 218.6317
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 873.529678 s ] [ CPU TIME: 58715.566669 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 7.960716 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 873.530098 s ] [ CPU TIME: 58715.596989 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 0.3696436909224431
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.19521330
# PT2 -0.58639088 0.00055986
# rPT2 -0.51233131 0.00048915
#
# E+PT2 -225.78160418 0.00055986
# E+rPT2 -225.70754461 0.00048915
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.021734906064982E-002
E = -225.195213303669
Variance = 3.01051918653585
PT norm = 0.380202650578999
PT2 = -0.586390876976628
rPT2 = -0.512331308560803
E+PT2 = -225.781604180645 +/- 5.598563792001050E-004
E+rPT2 = -225.707544612229 +/- 4.891480454821874E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.429206981365
Vee = 239.024951441861
Vecp = 0.000000000000000E+000
T = 224.704692514772
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5583 -225.83464605
-0.5969 -225.84005755
-0.6281 -225.84632488
-0.6528 -225.85281394
-0.6720 -225.85769388
-0.6859 -225.86248499
-0.6966 -225.86594329
=========== ===================
* Number of unique alpha determinants 5894
* Number of unique beta determinants 5894
.. >>>>> [ RES MEM : 7.965847 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 873.806751 s ] [ CPU TIME: 58735.321694 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) 0.7818230614066124E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.1952238559 0.040217 0.233E-01
2 -225.2609650308 0.041097 0.134E-02
3 -225.2615918920 0.039667 0.448E-04
4 -225.2616516825 0.039870 0.792E-06
5 -225.2616530810 0.039876 0.309E-07
6 -225.2616531276 0.039871 0.153E-08
7 -225.2616531297 0.039871 0.584E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 7.998524 GB ] [ VIRT MEM : 13.461975 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 875.276544 s ] [ CPU TIME: 58840.879733 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.983982 GB ] [ VIRT MEM : 13.434135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 875.278975 s ] [ CPU TIME: 58841.054833 s ] <<<<< ..
* Energy of state 1 -225.2616531296683
* S^2 of state 1 0.3987079644943898E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.379120 s ] [ CPU TIME: 58885.621408 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 7.969730 GB ] [ VIRT MEM : 13.415577 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.379605 s ] [ CPU TIME: 58885.656403 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -225.2616531296683
.. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.402267 s ] [ CPU TIME: 58887.282577 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 7.978920 GB ] [ VIRT MEM : 13.425365 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 876.402734 s ] [ CPU TIME: 58887.316717 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 58267
* Number of fragmented tasks 14325
* Number of threads for PT2 72
* Memory (Gb) 0.8205694377422332
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7769165736 0.246E-02 2.8208650132 0.1170025803 189.1141
4 -225.7760594808 0.172E-02 2.8150332846 0.1168443216 229.4721
7 -225.7757310733 0.111E-02 2.8124918659 0.1167831775 281.7930
9 -225.7746500982 0.143E-02 2.8073046464 0.1165213290 326.9413
20 -225.7743841028 0.673E-03 2.8065508353 0.1164049756 331.9780
22 -225.7745045414 0.639E-03 2.8067167923 0.1164460045 351.4330
24 -225.7745830237 0.582E-03 2.8078184659 0.1164415410 370.1765
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1258.784330 s ] [ CPU TIME: 86317.397245 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 8.629311 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1258.784799 s ] [ CPU TIME: 86317.431090 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 0.4439918809943128
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.26165313
# PT2 -0.51292989 0.00058160
# rPT2 -0.45943283 0.00052094
#
# E+PT2 -225.77458302 0.00058160
# E+rPT2 -225.72108596 0.00052094
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 3.987079644943898E-002
E = -225.261653129668
Variance = 2.80781846592342
PT norm = 0.341235316145189
PT2 = -0.512929894006113
rPT2 = -0.459432827583347
E+PT2 = -225.774583023674 +/- 5.815950647393137E-004
E+rPT2 = -225.721085957252 +/- 5.209364246929974E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.399265507578
Vee = 238.903968999360
Vecp = 0.000000000000000E+000
T = 224.729293657486
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5123 -225.83869498
-0.5583 -225.83698805
-0.5969 -225.83899327
-0.6281 -225.84271213
-0.6528 -225.84717285
-0.6720 -225.85094482
-0.6859 -225.85469902
=========== ===================
* Number of unique alpha determinants 10509
* Number of unique beta determinants 10509
.. >>>>> [ RES MEM : 8.640282 GB ] [ VIRT MEM : 13.993061 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1259.595271 s ] [ CPU TIME: 86375.546363 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) 0.1510883793234825
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.2616555389 0.039872 0.226E-01
2 -225.3344813382 0.037818 0.127E-02
3 -225.3351696849 0.036473 0.441E-04
4 -225.3352354308 0.036584 0.845E-06
5 -225.3352370370 0.036581 0.335E-07
6 -225.3352370940 0.036573 0.105E-08
7 -225.3352370959 0.036573 0.407E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.716301 GB ] [ VIRT MEM : 14.093204 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1264.757384 s ] [ CPU TIME: 86746.282032 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.687172 GB ] [ VIRT MEM : 14.037533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1264.761437 s ] [ CPU TIME: 86746.573772 s ] <<<<< ..
* Energy of state 1 -225.3352370959230
* S^2 of state 1 0.3657282605808087E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1266.569597 s ] [ CPU TIME: 86806.781942 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 8.654831 GB ] [ VIRT MEM : 14.001213 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1266.570188 s ] [ CPU TIME: 86806.824848 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -225.3352370959230
.. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1266.608247 s ] [ CPU TIME: 86809.557215 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 8.675949 GB ] [ VIRT MEM : 14.021729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1266.608810 s ] [ CPU TIME: 86809.598201 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 141840
* Number of fragmented tasks 25595
* Number of threads for PT2 72
* Memory (Gb) 1.618334645032883
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7691515472 0.233E-02 2.5582004715 0.0898886767 235.4726
6 -225.7707530980 0.189E-02 2.5637028414 0.0903543766 328.3435
9 -225.7696768895 0.137E-02 2.5584464883 0.0901114308 331.3506
12 -225.7701198646 0.109E-02 2.5596268229 0.0902233422 453.3335
20 -225.7705583399 0.842E-03 2.5613483230 0.0903184807 492.0305
21 -225.7703631602 0.824E-03 2.5597352707 0.0902921406 535.1417
22 -225.7702479667 0.794E-03 2.5592937439 0.0902650097 552.7740
25 -225.7703109455 0.713E-03 2.5601349720 0.0902745680 587.0255
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1854.150114 s ] [ CPU TIME: 128954.252353 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 9.354561 GB ] [ VIRT MEM : 14.516472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1854.150690 s ] [ CPU TIME: 128954.293900 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 0.5246011964119716
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.33523710
# PT2 -0.43519391 0.00066439
# rPT2 -0.39914660 0.00060936
#
# E+PT2 -225.77043101 0.00066439
# E+rPT2 -225.73438369 0.00060936
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.657282605808087E-002
E = -225.335237095923
Variance = 2.56047481062292
PT norm = 0.300517824856800
PT2 = -0.435193909994003
rPT2 = -0.399146596466339
E+PT2 = -225.770431005917 +/- 6.643929375837902E-004
E+rPT2 = -225.734383692389 +/- 6.093609622351954E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.475650515734
Vee = 238.824525058320
Vecp = 0.000000000000000E+000
T = 224.811538640428
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4594 -225.82242611
-0.5123 -225.82918941
-0.5583 -225.83124376
-0.5969 -225.83368267
-0.6281 -225.83682685
-0.6528 -225.84040324
-0.6720 -225.84355489
=========== ===================
* Number of unique beta determinants 19436
* Number of unique alpha determinants 19436
.. >>>>> [ RES MEM : 9.328854 GB ] [ VIRT MEM : 14.483337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1857.600936 s ] [ CPU TIME: 129201.311171 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) 0.2956803329288960
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.3352377687 0.036572 0.208E-01
2 -225.4114732935 0.030852 0.110E-02
3 -225.4121618099 0.029751 0.402E-04
4 -225.4122286344 0.029784 0.786E-06
5 -225.4122302903 0.029769 0.298E-07
6 -225.4122303482 0.029761 0.947E-09
7 -225.4122303501 0.029760 0.386E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 9.469769 GB ] [ VIRT MEM : 14.681339 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1880.393475 s ] [ CPU TIME: 130830.854705 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.401066 GB ] [ VIRT MEM : 14.560234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1880.402894 s ] [ CPU TIME: 130831.531505 s ] <<<<< ..
* Energy of state 1 -225.4122303500769
* S^2 of state 1 0.2976017069224303E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1883.644331 s ] [ CPU TIME: 130910.701580 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 9.331989 GB ] [ VIRT MEM : 14.486500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1883.645108 s ] [ CPU TIME: 130910.757867 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -225.4122303500769
.. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1883.720512 s ] [ CPU TIME: 130916.172470 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 9.349915 GB ] [ VIRT MEM : 14.504349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1883.721279 s ] [ CPU TIME: 130916.227121 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 322887
* Number of fragmented tasks 43894
* Number of threads for PT2 72
* Memory (Gb) 3.213865059614181
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7698072642 0.463E-02 2.2692942004 0.0676093161 248.6867
4 -225.7705759593 0.316E-02 2.2764679717 0.0677312316 257.0994
5 -225.7711096858 0.246E-02 2.2821355686 0.0677381506 386.5492
8 -225.7716098431 0.164E-02 2.2861294260 0.0677733745 556.6329
13 -225.7727731874 0.134E-02 2.2953606226 0.0678914453 567.0761
15 -225.7725537545 0.117E-02 2.2934917245 0.0678538078 597.5774
16 -225.7728501574 0.114E-02 2.2955545977 0.0679026168 805.9962
20 -225.7728163179 0.102E-02 2.2928651044 0.0679811289 854.7832
27 -225.7729490708 0.915E-03 2.2915994801 0.0680853940 869.2483
28 -225.7728633005 0.877E-03 2.2904690243 0.0680882591 913.9284
29 -225.7730265765 0.862E-03 2.2915683182 0.0681089220 966.7392
31 -225.7731961110 0.814E-03 2.2928883365 0.0681350452 1004.9768
33 -225.7732499200 0.765E-03 2.2933470825 0.0681394543 1037.9842
34 -225.7733390473 0.747E-03 2.2940055735 0.0681561892 1090.7333
37 -225.7733882055 0.705E-03 2.2939593653 0.0681642010 1153.8082
38 -225.7734062160 0.577E-03 2.2936036315 0.0681959866 1155.0032
41 -225.7733775625 0.545E-03 2.2936588688 0.0681827949 1179.2993
43 -225.7733773677 0.523E-03 2.2939683657 0.0681751962 1198.6455
44 -225.7734969574 0.525E-03 2.2947895944 0.0681918732 1213.8493
45 -225.7735417286 0.515E-03 2.2949714405 0.0682022531 1248.3343
46 -225.7736217514 0.510E-03 2.2958537454 0.0682090079 1273.4378
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3158.067088 s ] [ CPU TIME: 222330.629195 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 11.331177 GB ] [ VIRT MEM : 16.125233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3158.067875 s ] [ CPU TIME: 222330.685200 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 0.6046636515271959
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.41223035
# PT2 -0.36139140 0.00051011
# rPT2 -0.33831525 0.00047754
#
# E+PT2 -225.77362175 0.00051011
# E+rPT2 -225.75054560 0.00047754
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.976017069224303E-002
E = -225.412230350077
Variance = 2.29585374544096
PT norm = 0.261168543044641
PT2 = -0.361391401356343
rPT2 = -0.338315253561571
E+PT2 = -225.773621751433 +/- 5.101112796042552E-004
E+rPT2 = -225.750545603638 +/- 4.775388298012192E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.632416101203
Vee = 238.793228480403
Vecp = 0.000000000000000E+000
T = 224.922607549659
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3991 -225.84043054
-0.4594 -225.83239287
-0.5123 -225.83280055
-0.5583 -225.83312657
-0.5969 -225.83427172
-0.6281 -225.83618876
-0.6528 -225.83860631
=========== ===================
* Number of unique beta determinants 37433
* Number of unique alpha determinants 37435
.. >>>>> [ RES MEM : 11.153477 GB ] [ VIRT MEM : 15.947475 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3172.513190 s ] [ CPU TIME: 223366.760477 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) 0.5854481607675552
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4122309359 0.029760 0.174E-01
2 -225.4870942026 0.021687 0.906E-03
3 -225.4877319565 0.020952 0.351E-04
4 -225.4877965304 0.020936 0.769E-06
5 -225.4877982145 0.020917 0.316E-07
6 -225.4877982785 0.020911 0.120E-08
7 -225.4877982810 0.020910 0.452E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.337646 GB ] [ VIRT MEM : 16.264851 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3270.234801 s ] [ CPU TIME: 230356.021890 s ] <<<<< ..
.. >>>>> [ RES MEM : 11.073990 GB ] [ VIRT MEM : 15.897163 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3270.299552 s ] [ CPU TIME: 230360.660258 s ] <<<<< ..
* Energy of state 1 -225.4877982810461
* S^2 of state 1 0.2090978507355641E-01
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3276.517186 s ] [ CPU TIME: 230485.327249 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 11.037048 GB ] [ VIRT MEM : 15.856133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3276.518350 s ] [ CPU TIME: 230485.408882 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -225.4877982810461
.. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3276.689418 s ] [ CPU TIME: 230497.468375 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 11.102798 GB ] [ VIRT MEM : 15.924492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3276.690582 s ] [ CPU TIME: 230497.551474 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 690868
* Number of fragmented tasks 70623
* Number of threads for PT2 72
* Memory (Gb) 6.404925888776779
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7802571361 0.167E-02 1.9941428359 0.0506057999 462.1071
4 -225.7788550561 0.190E-02 1.9889022059 0.0502393777 493.7961
5 -225.7804287119 0.221E-02 2.0004715309 0.0504824542 561.5331
6 -225.7794952474 0.211E-02 1.9906789045 0.0504093112 755.2221
9 -225.7773875700 0.183E-02 1.9734682972 0.0501053374 813.9280
12 -225.7781388660 0.156E-02 1.9802506477 0.0502233608 847.5641
13 -225.7779823475 0.146E-02 1.9794173286 0.0501879602 863.2302
14 -225.7774675011 0.145E-02 1.9771963282 0.0500667720 866.0903
15 -225.7773529306 0.135E-02 1.9764870657 0.0500637554 1039.0421
19 -225.7771974536 0.106E-02 1.9755953746 0.0500323036 1347.9262
26 -225.7773767085 0.843E-03 1.9777462888 0.0500524470 1438.3511
28 -225.7776924881 0.827E-03 1.9787485810 0.0501301138 1446.4871
29 -225.7775242483 0.815E-03 1.9775635297 0.0500979570 1489.8251
31 -225.7775872516 0.763E-03 1.9782689974 0.0501042672 1701.4738
34 -225.7777218983 0.704E-03 1.9785598138 0.0501391297 1727.5382
36 -225.7774742487 0.677E-03 1.9774585161 0.0500704712 1773.9845
37 -225.7774613519 0.658E-03 1.9771531912 0.0500719645 1850.3691
38 -225.7773162752 0.657E-03 1.9761982853 0.0500435520 1920.6021
42 -225.7770723306 0.614E-03 1.9753663114 0.0499769821 2066.4982
47 -225.7767773946 0.605E-03 1.9732538282 0.0499346397 2068.9051
48 -225.7769448237 0.609E-03 1.9743986173 0.0499624936 2132.9063
49 -225.7770706711 0.610E-03 1.9751649368 0.0499849590 2176.0429
50 -225.7770480774 0.598E-03 1.9749922786 0.0499794939 2187.4592
51 -225.7770522310 0.586E-03 1.9747346348 0.0499861030 2219.1631
52 -225.7769142944 0.591E-03 1.9736512841 0.0499646551 2264.9332
53 -225.7769431370 0.580E-03 1.9736754125 0.0499762140 2324.0572
55 -225.7770036984 0.562E-03 1.9735548599 0.0499967787 2376.3972
56 -225.7770076096 0.552E-03 1.9732617557 0.0500054449 2379.1381
58 -225.7769800716 0.545E-03 1.9726395320 0.0500099065 2503.2340
61 -225.7771733344 0.573E-03 1.9737994524 0.0500493359 2690.4454
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5969.135160 s ] [ CPU TIME: 423628.782137 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 14.919842 GB ] [ VIRT MEM : 19.016827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5969.136339 s ] [ CPU TIME: 423628.867229 s ] <<<<< ..
* Number of selectors 327680
* 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 0.6827280370345166
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.48779828
# PT2 -0.28937478 0.00054605
# rPT2 -0.27558276 0.00052002
#
# E+PT2 -225.77717306 0.00054605
# E+rPT2 -225.76338104 0.00052002
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 2.090978507355641E-002
E = -225.487798281046
Variance = 1.97394125114434
PT norm = 0.223711307768696
PT2 = -0.289374782933127
rPT2 = -0.275582761574277
E+PT2 = -225.777173063979 +/- 5.460453827672376E-004
E+rPT2 = -225.763381042620 +/- 5.200200687931195E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -852.832987262715
Vee = 238.784093008721
Vecp = 0.000000000000000E+000
T = 225.056746251884
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3383 -225.81976691
-0.3991 -225.82862934
-0.4594 -225.82831758
-0.5123 -225.82954954
-0.5583 -225.83036272
-0.5969 -225.83150835
-0.6281 -225.83310538
=========== ===================
* Number of unique beta determinants 74122
* Number of unique alpha determinants 74124
.. >>>>> [ RES MEM : 15.006084 GB ] [ VIRT MEM : 19.081776 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6037.678210 s ] [ CPU TIME: 428305.203707 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) 1.167766500264406
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.4877996187 0.020910 0.131E-01
2 -225.5550565739 0.012998 0.635E-03
3 -225.5555602481 0.012633 0.286E-04
4 -225.5556165831 0.012622 0.644E-06
5 -225.5556181032 0.012612 0.259E-07
6 -225.5556181613 0.012608 0.102E-08
7 -225.5556181637 0.012608 0.399E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 15.500477 GB ] [ VIRT MEM : 19.824455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6473.973206 s ] [ CPU TIME: 459044.177685 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.973137 GB ] [ VIRT MEM : 19.090557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6474.039682 s ] [ CPU TIME: 459048.952670 s ] <<<<< ..
* Energy of state 1 -225.5556181637091
* S^2 of state 1 0.1260768926699831E-01
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.298835 s ] [ CPU TIME: 459263.888233 s ] <<<<< ..
* Number of generators 655358
.. >>>>> [ RES MEM : 14.857491 GB ] [ VIRT MEM : 18.970417 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.300765 s ] [ CPU TIME: 459264.023197 s ] <<<<< ..
* Number of selectors 655358
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -225.5556181637091
.. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.657181 s ] [ CPU TIME: 459288.910154 s ] <<<<< ..
* Number of generators 655358
.. >>>>> [ RES MEM : 15.013271 GB ] [ VIRT MEM : 19.127655 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6486.659065 s ] [ CPU TIME: 459289.042080 s ] <<<<< ..
* Number of selectors 655358
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1593791
* Number of fragmented tasks 103819
* Number of threads for PT2 72
* Memory (Gb) 12.78708426900208
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7778042774 0.418E-02 1.5980678636 0.0359037999 931.8616
5 -225.7807044829 0.287E-02 1.6195614709 0.0364014383 1051.6714
8 -225.7812825200 0.194E-02 1.6325360655 0.0364106956 1697.7625
17 -225.7797602510 0.124E-02 1.6229554877 0.0361579523 1806.2976
19 -225.7800203337 0.117E-02 1.6244675971 0.0362143901 1867.1857
20 -225.7799286776 0.112E-02 1.6237091638 0.0361981698 1879.7146
21 -225.7802730585 0.112E-02 1.6267187878 0.0362447232 2254.4546
24 -225.7798408509 0.108E-02 1.6246278066 0.0361737361 2395.7266
28 -225.7805539497 0.950E-03 1.6296819640 0.0362950071 2504.7597
29 -225.7805261564 0.917E-03 1.6289420835 0.0362953227 2512.6557
30 -225.7807582602 0.916E-03 1.6299820949 0.0363484435 2620.0850
32 -225.7807468253 0.870E-03 1.6298352221 0.0363397187 2645.2957
33 -225.7806838912 0.846E-03 1.6290261655 0.0363348365 2752.6126
35 -225.7806633001 0.812E-03 1.6286523468 0.0363300122 2880.8456
36 -225.7805899666 0.792E-03 1.6285493015 0.0363096493 3013.5094
38 -225.7804466570 0.758E-03 1.6272697796 0.0362911824 3114.5099
40 -225.7804618270 0.732E-03 1.6282610588 0.0362826462 3216.3007
41 -225.7805567596 0.720E-03 1.6290936006 0.0362995291 3282.7632
42 -225.7805193813 0.704E-03 1.6287024832 0.0362946001 3600.6314
43 -225.7804383229 0.692E-03 1.6280727328 0.0362794301 3706.2508
48 -225.7805689670 0.637E-03 1.6291239054 0.0363125340 4199.9676
58 -225.7806879539 0.579E-03 1.6301067396 0.0363236982 4202.0826
59 -225.7807197243 0.570E-03 1.6302803717 0.0363300619 4226.8476
60 -225.7806376123 0.566E-03 1.6293365655 0.0363253613 4266.5016
62 -225.7805569726 0.553E-03 1.6287141248 0.0363136081 4319.6086
63 -225.7805839209 0.519E-03 1.6287914668 0.0363155000 4359.9488
65 -225.7804444898 0.513E-03 1.6277456513 0.0362962387 4363.2997
67 -225.7805512421 0.504E-03 1.6283577843 0.0363164065 4556.6186
68 -225.7806198154 0.501E-03 1.6285888495 0.0363330325 4570.5719
69 -225.7806372182 0.494E-03 1.6289629197 0.0363324704 4655.4766
71 -225.7806598902 0.481E-03 1.6288819040 0.0363416188 4766.9587
73 -225.7805260968 0.480E-03 1.6281983958 0.0363152991 4951.3847
76 -225.7803847258 0.471E-03 1.6266727769 0.0363041203 4964.6056
77 -225.7802839419 0.475E-03 1.6260102861 0.0362858064 5028.2118
78 -225.7803524990 0.474E-03 1.6264604571 0.0362974407 5038.2248
79 -225.7802184581 0.487E-03 1.6251505909 0.0362839525 5083.4356
80 -225.7802030281 0.481E-03 1.6253169334 0.0362747694 5179.1366
81 -225.7801934550 0.475E-03 1.6254494728 0.0362687824 5267.8313
82 -225.7801945567 0.469E-03 1.6256840181 0.0362666432 5424.1806
84 -225.7802049164 0.470E-03 1.6254519962 0.0362762746 5452.5508
85 -225.7802954690 0.473E-03 1.6262666102 0.0362856329 5548.7766
86 -225.7803203325 0.468E-03 1.6264949088 0.0362877489 5847.0894
93 -225.7803439669 0.418E-03 1.6264098173 0.0362946071 5950.1167
94 -225.7804113014 0.419E-03 1.6267791207 0.0363086163 5956.4491
96 -225.7804124394 0.414E-03 1.6266340450 0.0363107377 6040.8046
97 -225.7804300986 0.411E-03 1.6267674266 0.0363133403 6163.0176
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12788.877915 s ] [ CPU TIME: 911336.673492 s ] <<<<< ..
* Number of generators 655358
.. >>>>> [ RES MEM : 12.560425 GB ] [ VIRT MEM : 15.922138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12788.879805 s ] [ CPU TIME: 911336.809475 s ] <<<<< ..
* Number of selectors 655358
* 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 0.7528644752234588
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.55561816
# PT2 -0.22480411 0.00039485
# rPT2 -0.21692694 0.00038102
#
# E+PT2 -225.78042227 0.00039485
# E+rPT2 -225.77254511 0.00038102
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 1.260768926699831E-002
E = -225.555618163709
Variance = 1.62663383792052
PT norm = 0.190558484981712
PT2 = -0.224804110740941
rPT2 = -0.216926943261328
E+PT2 = -225.780422274450 +/- 3.948536473246849E-004
E+rPT2 = -225.772545106970 +/- 3.810179203014517E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.029327678811
Vee = 238.794544236560
Vecp = 0.000000000000000E+000
T = 225.174815557478
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2756 -225.80643659
-0.3383 -225.81242294
-0.3991 -225.81951256
-0.4594 -225.82165402
-0.5123 -225.82372976
-0.5583 -225.82515444
-0.5969 -225.82656325
=========== ===================
* Number of unique beta determinants 153699
* Number of unique alpha determinants 153714
.. >>>>> [ RES MEM : 12.791058 GB ] [ VIRT MEM : 16.167362 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13050.955931 s ] [ CPU TIME: 929451.204857 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) 2.357419144362211
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5556182055 0.012608 0.852E-02
2 -225.6074502765 0.005791 0.357E-03
3 -225.6077759043 0.005660 0.219E-04
4 -225.6078180071 0.005652 0.523E-06
5 -225.6078192715 0.005649 0.209E-07
6 -225.6078193201 0.005648 0.883E-09
7 -225.6078193222 0.005648 0.351E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 13.996540 GB ] [ VIRT MEM : 17.782135 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14844.474398 s ] [ CPU TIME: 1053168.795296 s ] <<<<< ..
.. >>>>> [ RES MEM : 12.942028 GB ] [ VIRT MEM : 16.315815 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14844.616134 s ] [ CPU TIME: 1053175.598934 s ] <<<<< ..
* Energy of state 1 -225.6078193221949
* S^2 of state 1 0.5647967247259337E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14869.164098 s ] [ CPU TIME: 1053564.909726 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 12.712391 GB ] [ VIRT MEM : 16.083382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14869.167362 s ] [ CPU TIME: 1053565.144461 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -225.6078193221949
.. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14870.022340 s ] [ CPU TIME: 1053616.405918 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 13.062927 GB ] [ VIRT MEM : 16.436909 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 14870.025564 s ] [ CPU TIME: 1053616.637821 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 3188239
* Number of fragmented tasks 136339
* Number of threads for PT2 72
* Memory (Gb) 25.55140119194984
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7888862952 0.392E-02 1.3717175722 0.0281189576 1492.8678
4 -225.7867793982 0.350E-02 1.3457798165 0.0279705144 1537.9419
5 -225.7847461048 0.344E-02 1.3316631777 0.0276479706 1723.6259
7 -225.7846868219 0.232E-02 1.3348025712 0.0275447889 1840.6469
8 -225.7840861055 0.209E-02 1.3264306956 0.0274990437 2171.0729
10 -225.7836049517 0.185E-02 1.3254012476 0.0273332500 2514.5730
12 -225.7837760053 0.152E-02 1.3278831416 0.0273272543 2667.4491
14 -225.7835987350 0.130E-02 1.3240444126 0.0273571543 3044.1534
15 -225.7831730443 0.129E-02 1.3218011398 0.0272610128 3101.3859
18 -225.7837195868 0.143E-02 1.3245850546 0.0273500700 3320.3900
19 -225.7834363103 0.139E-02 1.3213973124 0.0273257445 4679.5681
28 -225.7837862617 0.122E-02 1.3198223538 0.0274486797 5231.8689
29 -225.7838846406 0.118E-02 1.3211353789 0.0274534798 5828.0878
30 -225.7840068992 0.115E-02 1.3224043638 0.0274586934 6098.4530
39 -225.7841020925 0.978E-03 1.3201408321 0.0275379115 6396.0710
42 -225.7844383908 0.978E-03 1.3234795411 0.0275742372 7027.9541
48 -225.7840259622 0.885E-03 1.3207910393 0.0274861241 7364.6190
50 -225.7840254765 0.875E-03 1.3208727515 0.0274805557 8377.5580
58 -225.7844783124 0.804E-03 1.3251434555 0.0275374612 9454.1760
63 -225.7843924544 0.756E-03 1.3242787245 0.0275292922 9611.5850
68 -225.7842448798 0.713E-03 1.3236625982 0.0274966769 9713.4109
69 -225.7842626820 0.703E-03 1.3238669611 0.0274996822 10724.0329
78 -225.7847345357 0.607E-03 1.3269576169 0.0275790419 10976.2799
86 -225.7847823230 0.564E-03 1.3272321330 0.0275875733 10981.0971
87 -225.7847544826 0.558E-03 1.3269155152 0.0275858632 11080.2422
89 -225.7846329295 0.554E-03 1.3257383678 0.0275704682 11187.2620
91 -225.7845784862 0.548E-03 1.3249661245 0.0275689661 11380.0790
92 -225.7846626384 0.549E-03 1.3255284780 0.0275823528 11574.0450
93 -225.7847439922 0.549E-03 1.3258452039 0.0275984908 12290.9470
98 -225.7849075337 0.523E-03 1.3275142128 0.0276177549 12789.9348
110 -225.7851140768 0.482E-03 1.3285032680 0.0276597786 13228.9463
113 -225.7851262760 0.470E-03 1.3288793703 0.0276608643 13506.6164
115 -225.7851716954 0.464E-03 1.3288762194 0.0276724049 13549.6451
118 -225.7851524713 0.446E-03 1.3290229098 0.0276638497 13611.2662
120 -225.7851397625 0.439E-03 1.3289624334 0.0276628405 13803.0942
122 -225.7852013340 0.434E-03 1.3289037653 0.0276825579 13927.9440
123 -225.7851813256 0.431E-03 1.3288888754 0.0276770789 14092.5359
124 -225.7851600273 0.428E-03 1.3288119833 0.0276721677 14247.6550
125 -225.7852254231 0.430E-03 1.3295245455 0.0276775561 15009.4497
126 -225.7852076800 0.427E-03 1.3296566148 0.0276693670 15469.9372
137 -225.7853553640 0.415E-03 1.3306738353 0.0276936362 15649.4500
142 -225.7853341679 0.406E-03 1.3305515277 0.0276886399 15882.8289
143 -225.7853379262 0.398E-03 1.3304290454 0.0276921991 15972.3430
145 -225.7852864644 0.397E-03 1.3301727059 0.0276793762 15981.4342
146 -225.7852727074 0.395E-03 1.3300221007 0.0276781855 16090.7762
147 -225.7852877552 0.392E-03 1.3300028349 0.0276821441 16266.5430
148 -225.7853142484 0.390E-03 1.3301786051 0.0276868838 16544.8572
151 -225.7853421445 0.383E-03 1.3305847922 0.0276877992 17189.2801
157 -225.7852865963 0.373E-03 1.3300045341 0.0276799050 17196.4831
158 -225.7852802030 0.371E-03 1.3298928282 0.0276801755 17227.3510
159 -225.7852110541 0.375E-03 1.3294145365 0.0276691232 17462.1632
160 -225.7851890144 0.374E-03 1.3293113941 0.0276656845 17997.4690
165 -225.7850992905 0.369E-03 1.3285492727 0.0276547175 19096.1188
181 -225.7850412901 0.341E-03 1.3275270850 0.0276559137 19146.3202
182 -225.7850870240 0.342E-03 1.3280125528 0.0276602837 19485.5945
186 -225.7850963051 0.339E-03 1.3280788719 0.0276624979 19501.7263
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34381.040771 s ] [ CPU TIME: 2453421.365914 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 13.488407 GB ] [ VIRT MEM : 16.695782 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 34381.060651 s ] [ CPU TIME: 2453422.777977 s ] <<<<< ..
* Number of selectors 1310720
* 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 0.8051988553701166
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.60781932
# PT2 -0.17727698 0.00033867
# rPT2 -0.17250506 0.00032955
#
# E+PT2 -225.78509631 0.00033867
# E+rPT2 -225.78032438 0.00032955
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 5.647967247259337E-003
E = -225.607819322195
Variance = 1.32807887186787
PT norm = 0.166320467518718
PT2 = -0.177276982870926
rPT2 = -0.172505061954181
E+PT2 = -225.785096305066 +/- 3.386663172012683E-004
E+rPT2 = -225.780324384149 +/- 3.295501372173917E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.199326557628
Vee = 238.813743326591
Vecp = 0.000000000000000E+000
T = 225.273414187778
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2169 -225.81053393
-0.2756 -225.80842673
-0.3383 -225.81122975
-0.3991 -225.81604166
-0.4594 -225.81819536
-0.5123 -225.82019127
-0.5583 -225.82165525
=========== ===================
* Number of unique beta determinants 347998
* Number of unique alpha determinants 347990
.. >>>>> [ RES MEM : 14.147438 GB ] [ VIRT MEM : 17.475819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35541.501604 s ] [ CPU TIME: 2531512.619706 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) 4.878089603036642
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6078193550 0.005648 0.411E-02
2 -225.6361354773 0.001383 0.102E-03
3 -225.6362665449 0.001352 0.130E-04
4 -225.6362843426 0.001352 0.465E-06
5 -225.6362853629 0.001358 0.240E-07
6 -225.6362854138 0.001358 0.916E-09
7 -225.6362854159 0.001358 0.378E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.934105 GB ] [ VIRT MEM : 21.079411 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43693.004335 s ] [ CPU TIME: 3080700.505924 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.824913 GB ] [ VIRT MEM : 18.148247 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43693.242677 s ] [ CPU TIME: 3080706.833869 s ] <<<<< ..
* Energy of state 1 -225.6362854158591
* S^2 of state 1 0.1358346564631423E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43742.412885 s ] [ CPU TIME: 3081435.056027 s ] <<<<< ..
* Number of generators 2621435
.. >>>>> [ RES MEM : 13.605293 GB ] [ VIRT MEM : 16.913090 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43742.418981 s ] [ CPU TIME: 3081435.494047 s ] <<<<< ..
* Number of selectors 2621435
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -225.6362854158591
.. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43744.258376 s ] [ CPU TIME: 3081518.020206 s ] <<<<< ..
* Number of generators 2621435
.. >>>>> [ RES MEM : 14.280048 GB ] [ VIRT MEM : 17.590164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43744.264124 s ] [ CPU TIME: 3081518.025882 s ] <<<<< ..
* Number of selectors 2621435
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 6104059
* Number of fragmented tasks 156807
* Number of threads for PT2 72
* Memory (Gb) 51.07999801803381
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7829025257 0.310E-02 1.1109880510 0.0227078615 3954.4781
5 -225.7864335349 0.280E-02 1.1413404546 0.0231855840 4927.7458
8 -225.7891904844 0.250E-02 1.1588886710 0.0236600659 5127.5670
10 -225.7883274834 0.201E-02 1.1487479191 0.0235654428 5339.5749
11 -225.7876982637 0.192E-02 1.1411051575 0.0235098510 5456.8767
12 -225.7880580128 0.179E-02 1.1473706443 0.0234954353 6925.5029
16 -225.7879844760 0.152E-02 1.1463417638 0.0234875458 7470.6946
18 -225.7878476651 0.137E-02 1.1457657243 0.0234800793 7492.5269
19 -225.7872598678 0.142E-02 1.1415092786 0.0234008941 7987.8191
20 -225.7872113075 0.135E-02 1.1428731157 0.0233624121 8180.4513
22 -225.7872145856 0.123E-02 1.1423918165 0.0233727863 9453.5469
25 -225.7867889819 0.115E-02 1.1377340271 0.0233343066 9469.8107
26 -225.7867173364 0.110E-02 1.1373309565 0.0233221982 9866.0430
27 -225.7864238276 0.110E-02 1.1343676256 0.0232892528 9883.7019
28 -225.7865624613 0.107E-02 1.1361428188 0.0232992959 10479.1459
29 -225.7863361483 0.106E-02 1.1342995223 0.0232688620 10729.3200
30 -225.7863584420 0.102E-02 1.1344012106 0.0232770026 10869.4380
31 -225.7861047901 0.102E-02 1.1322619657 0.0232437116 11336.9989
32 -225.7861270669 0.989E-03 1.1319696096 0.0232523184 11575.6769
33 -225.7860622808 0.100E-02 1.1306553570 0.0232628782 12535.8286
37 -225.7862331742 0.923E-03 1.1336832096 0.0232607034 12740.5129
38 -225.7862415680 0.898E-03 1.1337996786 0.0232570348 13193.4959
40 -225.7864773026 0.868E-03 1.1356911494 0.0232912170 14067.7918
42 -225.7863952798 0.828E-03 1.1349216385 0.0232794192 14075.8301
43 -225.7864662621 0.812E-03 1.1360233134 0.0232804197 16026.5349
48 -225.7866654564 0.769E-03 1.1367215169 0.0233157852 16068.6998
50 -225.7866939824 0.780E-03 1.1364122922 0.0233373630 16407.9079
51 -225.7867559811 0.767E-03 1.1368055117 0.0233466083 16646.5228
52 -225.7865376592 0.783E-03 1.1347070928 0.0233225450 16756.0919
53 -225.7866331095 0.774E-03 1.1353124561 0.0233404092 17050.0910
54 -225.7865246903 0.768E-03 1.1345266975 0.0233237780 17205.2899
55 -225.7865302651 0.753E-03 1.1348028427 0.0233172362 17575.7530
56 -225.7866626966 0.752E-03 1.1359497434 0.0233362413 17814.1936
58 -225.7866472453 0.742E-03 1.1352614825 0.0233396215 18409.4081
61 -225.7867185640 0.707E-03 1.1356390409 0.0233538457 18685.1036
62 -225.7866639056 0.698E-03 1.1353585143 0.0233445570 19007.8879
63 -225.7866977526 0.688E-03 1.1356171518 0.0233495237 19496.4279
65 -225.7867356972 0.667E-03 1.1361718908 0.0233516432 19996.9595
67 -225.7868809735 0.655E-03 1.1370498990 0.0233787751 21232.9687
73 -225.7870449182 0.621E-03 1.1393708560 0.0233860513 21742.2229
76 -225.7871471066 0.599E-03 1.1401277028 0.0233989150 21744.4801
77 -225.7871666824 0.592E-03 1.1402983135 0.0234009816 22257.0799
78 -225.7871736619 0.584E-03 1.1401466047 0.0234055812 22606.8129
80 -225.7870749946 0.554E-03 1.1396418618 0.0233883906 23000.8541
81 -225.7869861448 0.555E-03 1.1390937973 0.0233703754 24296.7179
85 -225.7870158921 0.530E-03 1.1389201965 0.0233814611 25264.0155
89 -225.7870222627 0.522E-03 1.1389590645 0.0233814684 25546.4579
92 -225.7868899793 0.511E-03 1.1382941696 0.0233554879 25650.6999
95 -225.7869407809 0.498E-03 1.1390590144 0.0233611305 25834.3909
96 -225.7868737950 0.498E-03 1.1382181268 0.0233569287 26514.5679
97 -225.7868497211 0.493E-03 1.1376432444 0.0233582825 26618.7929
98 -225.7868086006 0.490E-03 1.1370785638 0.0233548063 27004.0771
100 -225.7868587154 0.457E-03 1.1380763142 0.0233485969 27162.2029
101 -225.7868817686 0.453E-03 1.1384133915 0.0233498210 29343.5567
109 -225.7869200301 0.425E-03 1.1378530084 0.0233696206 30386.8520
117 -225.7869290930 0.402E-03 1.1379547576 0.0233664435 32481.6058
119 -225.7869468247 0.399E-03 1.1381167859 0.0233675613 32698.9643
125 -225.7870587499 0.388E-03 1.1396975427 0.0233735880 33388.5348
133 -225.7872000037 0.372E-03 1.1402478376 0.0234012120 33742.2099
135 -225.7871868794 0.367E-03 1.1402032705 0.0233979442 33978.5807
136 -225.7872166098 0.365E-03 1.1402574471 0.0234053886 34313.7860
137 -225.7872203138 0.362E-03 1.1404618479 0.0234037598 37317.8140
145 -225.7872419385 0.356E-03 1.1408053823 0.0234036180 37697.2140
149 -225.7872424451 0.348E-03 1.1405545163 0.0234064017 37823.2878
152 -225.7873610196 0.344E-03 1.1412812618 0.0234261734 39401.9352
157 -225.7872860488 0.344E-03 1.1406937717 0.0234138576 40286.5099
159 -225.7871908366 0.346E-03 1.1396084862 0.0234051933 41297.5522
170 -225.7871780927 0.345E-03 1.1395416853 0.0234036883 41587.6510
171 -225.7871680609 0.343E-03 1.1394583802 0.0234027374 42571.7759
174 -225.7871136121 0.338E-03 1.1390114299 0.0233946733 42917.2559
179 -225.7870390874 0.323E-03 1.1385301358 0.0233799763 44658.7266
189 -225.7870775437 0.311E-03 1.1383290075 0.0233917800 44939.3221
190 -225.7870318428 0.312E-03 1.1379375611 0.0233862809 45065.3770
192 -225.7870052695 0.310E-03 1.1377513085 0.0233814225 45076.6759
193 -225.7870302102 0.309E-03 1.1378173116 0.0233869065 45672.3606
194 -225.7869957362 0.310E-03 1.1375816737 0.0233807222 45856.5651
195 -225.7870082208 0.308E-03 1.1376920377 0.0233823707 45912.8489
197 -225.7870080059 0.305E-03 1.1375910559 0.0233840042 47532.8399
205 -225.7870795473 0.291E-03 1.1384112602 0.0233885641 48059.8558
206 -225.7870694549 0.290E-03 1.1383453570 0.0233867252 48080.6350
208 -225.7870531631 0.287E-03 1.1385118685 0.0233803188 48240.4549
213 -225.7870644746 0.281E-03 1.1383358779 0.0233864773 48653.8593
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92416.465204 s ] [ CPU TIME: 6565114.136250 s ] <<<<< ..
* Number of generators 2621435
.. >>>>> [ RES MEM : 14.801929 GB ] [ VIRT MEM : 18.151520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 92416.471397 s ] [ CPU TIME: 6565114.141974 s ] <<<<< ..
* Number of selectors 2621435
* 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 0.8342405441933214
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.63628542
# PT2 -0.15077906 0.00028092
# rPT2 -0.14733345 0.00027450
#
# E+PT2 -225.78706447 0.00028092
# E+rPT2 -225.78361886 0.00027450
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 1.358346564631423E-003
E = -225.636285415859
Variance = 1.13833587793073
PT norm = 0.152926378694488
PT2 = -0.150779058743803
rPT2 = -0.147333448397240
E+PT2 = -225.787064474603 +/- 2.809221382940737E-004
E+rPT2 = -225.783618864256 +/- 2.745024919960472E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.297497898367
Vee = 238.825608110899
Vecp = 0.000000000000000E+000
T = 225.331254650545
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1725 -225.80290198
-0.2169 -225.80762823
-0.2756 -225.80748525
-0.3383 -225.80978977
-0.3991 -225.81366312
-0.4594 -225.81570691
-0.5123 -225.81757574
=========== ===================
* Number of unique beta determinants 708882
* Number of unique alpha determinants 695600
.. >>>>> [ RES MEM : 17.336609 GB ] [ VIRT MEM : 21.054424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 96017.605899 s ] [ CPU TIME: 6800923.617658 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) 9.807945977896452
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6362854183 0.001358 0.115E-02
2 -225.6431548438 0.001440 0.811E-04
3 -225.6432589465 0.001461 0.931E-05
4 -225.6432801721 0.001517 0.278E-05
5 -225.6432843223 0.001529 0.136E-06
6 -225.6432845704 0.001528 0.833E-08
7 -225.6432845922 0.001526 0.405E-09
8 -225.6432845932 0.001526 0.220E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 22.301079 GB ] [ VIRT MEM : 27.428501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125034.424143 s ] [ CPU TIME: 8702247.647536 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.691833 GB ] [ VIRT MEM : 21.410908 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125034.937174 s ] [ CPU TIME: 8702254.250004 s ] <<<<< ..
* Energy of state 1 -225.6432845931686
* S^2 of state 1 0.1526496152807629E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125134.065439 s ] [ CPU TIME: 8703653.943516 s ] <<<<< ..
* Number of generators 5242848
.. >>>>> [ RES MEM : 16.012989 GB ] [ VIRT MEM : 19.488235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125134.077690 s ] [ CPU TIME: 8703654.823595 s ] <<<<< ..
* Number of selectors 5242848
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -225.6432845931686
.. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125138.705289 s ] [ CPU TIME: 8703839.575913 s ] <<<<< ..
* Number of generators 5242848
.. >>>>> [ RES MEM : 17.526997 GB ] [ VIRT MEM : 21.004673 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125138.717052 s ] [ CPU TIME: 8703839.587593 s ] <<<<< ..
* Number of selectors 5242848
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 10890421
* Number of fragmented tasks 161314
* Number of threads for PT2 72
* Memory (Gb) 102.1371912097931
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7836246145 0.119E-02 1.0588117933 0.0217142488 5576.1026
4 -225.7849192352 0.163E-02 1.0689374579 0.0219128426 6976.6515
6 -225.7863210348 0.141E-02 1.0847918155 0.0220233539 7714.7219
8 -225.7857721971 0.130E-02 1.0784875710 0.0219348918 8377.3726
9 -225.7855406963 0.119E-02 1.0788015588 0.0218960908 10774.7698
10 -225.7851565963 0.113E-02 1.0765942107 0.0218241867 11924.5325
13 -225.7851151773 0.104E-02 1.0821389961 0.0217827551 13752.5857
18 -225.7847799547 0.934E-03 1.0782113373 0.0217838431 18036.1224
23 -225.7851776758 0.819E-03 1.0812363723 0.0218296662 18043.7006
25 -225.7855030060 0.786E-03 1.0813619853 0.0219099481 18273.3326
26 -225.7856324300 0.766E-03 1.0824444273 0.0219237350 19384.5336
27 -225.7857172526 0.741E-03 1.0822394587 0.0219473398 19610.0935
28 -225.7855794969 0.728E-03 1.0813748142 0.0219233502 21370.6129
30 -225.7856775377 0.739E-03 1.0807076308 0.0219619695 22063.3315
31 -225.7857397542 0.717E-03 1.0811482827 0.0219689678 22281.0560
32 -225.7857929264 0.696E-03 1.0814702815 0.0219750748 23259.4035
33 -225.7858285463 0.675E-03 1.0819676848 0.0219730736 23289.1166
34 -225.7858302130 0.655E-03 1.0831721509 0.0219553836 24047.4471
35 -225.7859779994 0.653E-03 1.0831162851 0.0219947824 24863.5627
36 -225.7860631470 0.640E-03 1.0838773988 0.0220098877 25444.3416
37 -225.7858886761 0.647E-03 1.0825851694 0.0219791442 26940.4744
38 -225.7858869370 0.630E-03 1.0822035534 0.0219842611 28329.4285
42 -225.7863179862 0.613E-03 1.0873244349 0.0220210915 28507.5283
43 -225.7862997116 0.598E-03 1.0868103523 0.0220248876 29831.9026
45 -225.7861726401 0.580E-03 1.0864292913 0.0219902302 29986.8386
46 -225.7859965201 0.595E-03 1.0854356439 0.0219632591 30293.4590
47 -225.7860565625 0.585E-03 1.0857395383 0.0219750512 30858.3504
48 -225.7862399211 0.555E-03 1.0872309125 0.0220006559 31392.3386
49 -225.7862388767 0.544E-03 1.0869340062 0.0220024969 32346.3886
50 -225.7861535361 0.539E-03 1.0859533251 0.0219958632 32503.3536
51 -225.7862637769 0.540E-03 1.0868769715 0.0220079288 33567.7616
52 -225.7861917156 0.535E-03 1.0863815902 0.0219941544 33840.0209
53 -225.7861154659 0.530E-03 1.0856795611 0.0219860274 34146.2686
54 -225.7860998824 0.520E-03 1.0851343911 0.0219881915 34863.7145
55 -225.7862860947 0.544E-03 1.0862341993 0.0220239186 35332.0936
56 -225.7861865189 0.543E-03 1.0853081119 0.0220133204 35468.9364
57 -225.7862059768 0.534E-03 1.0847597915 0.0220258259 36090.4126
58 -225.7861930649 0.525E-03 1.0842250480 0.0220288581 36485.9597
59 -225.7862418831 0.518E-03 1.0846816287 0.0220320167 39380.3094
65 -225.7863613675 0.483E-03 1.0855724043 0.0220523441 40047.1335
68 -225.7865313990 0.483E-03 1.0873103213 0.0220733586 40238.1446
69 -225.7866093968 0.483E-03 1.0879433548 0.0220844394 41098.4153
70 -225.7865525268 0.479E-03 1.0875860857 0.0220760311 41270.2236
71 -225.7865414836 0.472E-03 1.0876185175 0.0220709232 42217.8286
72 -225.7867012034 0.489E-03 1.0888322760 0.0220960129 42819.8037
74 -225.7867984209 0.482E-03 1.0891597245 0.0221174211 43376.9695
76 -225.7868105580 0.472E-03 1.0896651717 0.0221126774 43826.6867
77 -225.7868070824 0.466E-03 1.0894114028 0.0221154258 44590.6708
78 -225.7868920686 0.468E-03 1.0908395876 0.0221190754 47471.1644
83 -225.7868281137 0.454E-03 1.0898771426 0.0221219801 50297.3456
85 -225.7869221465 0.454E-03 1.0909340287 0.0221314840 50492.7058
88 -225.7869950751 0.448E-03 1.0913801438 0.0221438948 50703.5125
91 -225.7870441269 0.435E-03 1.0914370784 0.0221527156 50975.0696
92 -225.7870230051 0.431E-03 1.0911281814 0.0221522986 51083.1237
93 -225.7870813751 0.430E-03 1.0914929110 0.0221612829 51772.3895
94 -225.7871029044 0.426E-03 1.0918756828 0.0221601424 51827.9167
95 -225.7871514090 0.424E-03 1.0921966115 0.0221673587 56182.6755
104 -225.7873942485 0.382E-03 1.0941557425 0.0222059270 56212.1032
105 -225.7874318819 0.380E-03 1.0944897749 0.0222112818 56698.4246
107 -225.7874625773 0.381E-03 1.0948464624 0.0222145906 58242.6391
109 -225.7874690247 0.375E-03 1.0949160896 0.0222171272 60199.3114
114 -225.7876531659 0.375E-03 1.0972083944 0.0222307755 62730.0025
115 -225.7877126569 0.376E-03 1.0977989927 0.0222377068 63514.1324
123 -225.7876497471 0.362E-03 1.0967908934 0.0222412593 63641.1936
124 -225.7875061102 0.357E-03 1.0957227668 0.0222189452 64854.0714
125 -225.7875429765 0.356E-03 1.0961193571 0.0222232125 68401.7195
135 -225.7874058454 0.339E-03 1.0946944598 0.0222099045 71221.1445
142 -225.7874319405 0.328E-03 1.0950523368 0.0222082701 75345.1045
149 -225.7874930911 0.327E-03 1.0955882681 0.0222126846 76985.4556
154 -225.7875054189 0.319E-03 1.0956366539 0.0222135041 79181.2596
160 -225.7874317150 0.314E-03 1.0945905445 0.0222108830 79551.3064
161 -225.7874299953 0.312E-03 1.0944854227 0.0222122428 79676.6245
162 -225.7874243663 0.310E-03 1.0944847412 0.0222110588 80221.3486
163 -225.7874912006 0.315E-03 1.0950772641 0.0222201975 80826.6436
164 -225.7875165256 0.314E-03 1.0955846755 0.0222189661 83624.6222
165 -225.7875436182 0.314E-03 1.0957577834 0.0222232208 86216.7729
177 -225.7877021374 0.302E-03 1.0974117684 0.0222370492 87321.9706
178 -225.7877027732 0.300E-03 1.0973751201 0.0222374008 87467.7956
180 -225.7877009401 0.297E-03 1.0970878469 0.0222410875 89014.7952
184 -225.7877229822 0.294E-03 1.0971568857 0.0222455659 91834.2844
187 -225.7877266719 0.289E-03 1.0972674801 0.0222441512 92812.6718
195 -225.7878483372 0.280E-03 1.0982041506 0.0222594992 93142.7555
196 -225.7878586735 0.279E-03 1.0982308770 0.0222616985 93181.9676
197 -225.7878575463 0.278E-03 1.0983520337 0.0222593329 96447.9705
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221620.840997 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242848
.. >>>>> [ RES MEM : 18.895157 GB ] [ VIRT MEM : 22.380325 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 221620.852704 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242848
* 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 0.8410830034898520
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.64328459
# PT2 -0.14457295 0.00027771
# rPT2 -0.14142493 0.00027166
#
# E+PT2 -225.78785755 0.00027771
# E+rPT2 -225.78470952 0.00027166
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 1.526496152807629E-003
E = -225.643284593169
Variance = 1.09835203370170
PT norm = 0.149195619594891
PT2 = -0.144572953145833
rPT2 = -0.141424928579335
E+PT2 = -225.787857546314 +/- 2.777087441298779E-004
E+rPT2 = -225.784709521748 +/- 2.716617351297213E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.319034392655
Vee = 238.825551612302
Vecp = 0.000000000000000E+000
T = 225.345848466120
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1473 -225.81081524
-0.1725 -225.80411196
-0.2169 -225.80738005
-0.2756 -225.80736065
-0.3383 -225.80932427
-0.3991 -225.81265619
-0.4594 -225.81452168
=========== ===================
* Number of unique beta determinants 1099100
* Number of unique alpha determinants 1071064
.. >>>>> [ RES MEM : 23.840626 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 228876.628519 s ] [ CPU TIME: ************** 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) 18.33249400928617
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.6432845968 0.001526 0.884E-03
2 -225.6472831717 0.002883 0.946E-04
3 -225.6473892257 0.002960 0.129E-04
4 -225.6474098043 0.003022 0.145E-05
5 -225.6474131350 0.003054 0.152E-06
6 -225.6474134484 0.003053 0.129E-07
7 -225.6474134811 0.003052 0.148E-08
8 -225.6474134844 0.003052 0.122E-09
9 -225.6474134847 0.003052 0.130E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 33.529392 GB ] [ VIRT MEM : 40.535690 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293712.568045 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 23.842022 GB ] [ VIRT MEM : 28.502472 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293713.572995 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -225.6474134846838
* S^2 of state 1 0.3051715035100827E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293915.260251 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485695
.. >>>>> [ RES MEM : 20.701801 GB ] [ VIRT MEM : 24.179825 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293915.283263 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485695
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.6474134846838
.. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293924.768359 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485695
.. >>>>> [ RES MEM : 22.287121 GB ] [ VIRT MEM : 25.763145 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293924.790329 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485695
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 17050633
* Number of fragmented tasks 163148
* Number of threads for PT2 72
* Memory (Gb) 202.8302133331075
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.7895353935 0.215E-02 1.1044357326 0.0215269916 6369.7251
4 -225.7891203349 0.151E-02 1.1023051357 0.0213977643 7727.5862
5 -225.7878418460 0.174E-02 1.0940633740 0.0211601960 8729.3040
6 -225.7877849884 0.140E-02 1.0889917897 0.0212080410 9789.4891
7 -225.7889562457 0.170E-02 1.0991527390 0.0213574510 10960.6669
8 -225.7890746303 0.147E-02 1.0998151653 0.0213568753 12126.9629
9 -225.7890593886 0.126E-02 1.1017761035 0.0213176813 13136.7680
10 -225.7886286815 0.121E-02 1.0965133975 0.0212790149 14473.9612
11 -225.7889651963 0.114E-02 1.0954432000 0.0214025342 14747.6320
12 -225.7892841656 0.109E-02 1.0947802984 0.0215002916 15912.3339
13 -225.7893635330 0.100E-02 1.0942131635 0.0215224602 16880.6382
14 -225.7897670064 0.985E-03 1.0985769877 0.0215760059 18868.1717
15 -225.7892585678 0.105E-02 1.0928629204 0.0215393664 20758.3799
16 -225.7890895948 0.997E-03 1.0928316173 0.0214896030 21948.2811
18 -225.7894172360 0.109E-02 1.0923637470 0.0215716763 22765.4930
19 -225.7896342637 0.106E-02 1.0957377444 0.0215719258 22915.5812
20 -225.7894781637 0.101E-02 1.0938474944 0.0215563933 23740.0387
21 -225.7901463250 0.118E-02 1.0992140242 0.0216477086 24485.0750
22 -225.7904136485 0.116E-02 1.1028329884 0.0216832349 25492.4629
23 -225.7904123119 0.110E-02 1.1028274100 0.0216839903 26126.8155
24 -225.7901456376 0.109E-02 1.0998797726 0.0216572869 26971.6201
25 -225.7903071171 0.101E-02 1.1007012424 0.0216909564 27875.3879
26 -225.7903557405 0.969E-03 1.1017794211 0.0216814695 28916.5431
27 -225.7905348274 0.949E-03 1.1027866845 0.0217130304 29953.7809
28 -225.7905034439 0.915E-03 1.1026085045 0.0217044620 31026.5457
29 -225.7907471515 0.916E-03 1.1042348580 0.0217451343 33599.0462
31 -225.7908956694 0.871E-03 1.1052100757 0.0217613115 35386.1749
33 -225.7906863125 0.830E-03 1.1027862832 0.0217402167 35750.0362
34 -225.7906939701 0.805E-03 1.1036738597 0.0217312541 36718.9227
35 -225.7908287952 0.793E-03 1.1039520739 0.0217592054 37519.8033
36 -225.7909956985 0.789E-03 1.1048354692 0.0217922305 38504.2312
37 -225.7908365885 0.783E-03 1.1031981811 0.0217732418 39152.6681
38 -225.7907733535 0.765E-03 1.1035507786 0.0217553350 39839.3739
39 -225.7907182434 0.747E-03 1.1034564561 0.0217461831 40571.7471
40 -225.7907276456 0.728E-03 1.1035245420 0.0217467893 41728.3986
41 -225.7905970256 0.722E-03 1.1022117345 0.0217302523 42358.5633
42 -225.7905815029 0.705E-03 1.1021371894 0.0217230678 45351.2549
45 -225.7903455000 0.705E-03 1.0997642031 0.0216858325 45803.6442
46 -225.7903724348 0.690E-03 1.1002615569 0.0216860505 46014.7193
47 -225.7904793702 0.684E-03 1.1009578855 0.0217001437 47111.9331
48 -225.7905228747 0.671E-03 1.1010732818 0.0217068682 47780.6371
49 -225.7903355078 0.683E-03 1.0994702285 0.0216824988 48545.0892
50 -225.7903308910 0.670E-03 1.0990374071 0.0216883956 49803.2549
51 -225.7902062667 0.668E-03 1.0979679878 0.0216694790 50436.6273
52 -225.7900502322 0.674E-03 1.0966516011 0.0216508336 53407.2010
55 -225.7901050580 0.639E-03 1.0966511920 0.0216664518 53516.0855
56 -225.7901921605 0.633E-03 1.0980524772 0.0216712115 56953.7230
58 -225.7900431645 0.620E-03 1.0969381872 0.0216523010 58339.1582
61 -225.7899263241 0.603E-03 1.0964928884 0.0216327897 59864.7081
67 -225.7899597125 0.553E-03 1.0958258426 0.0216554288 59931.5040
68 -225.7899096936 0.547E-03 1.0956337164 0.0216471371 60775.5990
69 -225.7898822598 0.539E-03 1.0952495242 0.0216454737 61702.1329
70 -225.7897879130 0.540E-03 1.0942239065 0.0216350429 62054.0781
71 -225.7897453428 0.534E-03 1.0939154153 0.0216289850 63004.9308
73 -225.7896316969 0.530E-03 1.0933388790 0.0216064769 63674.5875
74 -225.7895903064 0.525E-03 1.0932523108 0.0215942470 64744.4371
75 -225.7895375707 0.520E-03 1.0924463121 0.0215929768 65033.3470
76 -225.7896698801 0.530E-03 1.0937752294 0.0216097728 65708.9779
77 -225.7896662955 0.523E-03 1.0937883718 0.0216093975 66706.4295
78 -225.7897319826 0.521E-03 1.0946165159 0.0216147028 67569.9492
79 -225.7896971934 0.515E-03 1.0941126239 0.0216148230 67782.7131
80 -225.7896888243 0.509E-03 1.0939855282 0.0216118405 68876.3820
81 -225.7896381771 0.505E-03 1.0937482707 0.0216019015 69551.6361
82 -225.7895814050 0.502E-03 1.0933192514 0.0215924006 71835.4929
85 -225.7898205098 0.504E-03 1.0952514800 0.0216270680 71899.9286
86 -225.7899270251 0.510E-03 1.0962669265 0.0216373529 74034.4654
89 -225.7897463385 0.475E-03 1.0945497009 0.0216145163 74511.6170
90 -225.7896901790 0.473E-03 1.0939496444 0.0216090849 74655.9094
91 -225.7896643159 0.469E-03 1.0941831041 0.0216003776 75689.1111
92 -225.7897243301 0.467E-03 1.0940932527 0.0216205196 76434.8034
93 -225.7896360264 0.471E-03 1.0932973751 0.0216118038 78595.2542
96 -225.7895231908 0.464E-03 1.0922648377 0.0215973462 78826.5042
97 -225.7895817500 0.463E-03 1.0933513049 0.0216004352 79769.3605
98 -225.7895355140 0.461E-03 1.0928597931 0.0215942414 80103.1711
99 -225.7894920700 0.458E-03 1.0922804298 0.0215914935 80694.7430
100 -225.7894442748 0.456E-03 1.0918761531 0.0215856779 81274.2585
101 -225.7893591540 0.459E-03 1.0910087360 0.0215776724 81630.5244
102 -225.7893105495 0.457E-03 1.0905220413 0.0215719446 82149.5817
103 -225.7892524303 0.457E-03 1.0899792850 0.0215650979 86640.5581
105 -225.7893114708 0.451E-03 1.0903950015 0.0215708836 87027.6412
111 -225.7892889243 0.431E-03 1.0902514662 0.0215708697 87352.0650
112 -225.7893183288 0.428E-03 1.0910068154 0.0215680415 87691.0363
113 -225.7892357200 0.420E-03 1.0902391096 0.0215589236 88627.9677
114 -225.7892459368 0.417E-03 1.0902398344 0.0215613738 89510.1161
115 -225.7892722785 0.414E-03 1.0904938926 0.0215624400 90017.4300
116 -225.7892604690 0.410E-03 1.0905350436 0.0215591894 93380.5269
118 -225.7892770851 0.404E-03 1.0903097041 0.0215660375 94757.6739
123 -225.7892777829 0.389E-03 1.0901991598 0.0215656375 95430.7931
124 -225.7893171334 0.388E-03 1.0906255038 0.0215697956 98002.8420
128 -225.7892628851 0.379E-03 1.0899871522 0.0215631360 98136.8112
129 -225.7892996245 0.378E-03 1.0904559036 0.0215655713 **********
134 -225.7894387206 0.372E-03 1.0916175074 0.0215852326 **********
135 -225.7894534312 0.370E-03 1.0916277299 0.0215888926 **********
137 -225.7893501409 0.371E-03 1.0910840565 0.0215662670 **********
138 -225.7893954696 0.371E-03 1.0913203104 0.0215729340 **********
139 -225.7893862263 0.368E-03 1.0911960412 0.0215727282 **********
140 -225.7893602047 0.367E-03 1.0910847748 0.0215676087 **********
141 -225.7893615197 0.364E-03 1.0910273711 0.0215688502 **********
142 -225.7894350283 0.369E-03 1.0917911070 0.0215773260 **********
144 -225.7894083371 0.367E-03 1.0916021382 0.0215732175 **********
147 -225.7893169022 0.363E-03 1.0907359952 0.0215607444 **********
148 -225.7893395775 0.361E-03 1.0908626233 0.0215648635 **********
149 -225.7893216009 0.359E-03 1.0906256616 0.0215630954 **********
150 -225.7893106529 0.357E-03 1.0905219578 0.0215626255 **********
151 -225.7893007474 0.355E-03 1.0904711331 0.0215610139 **********
153 -225.7892937139 0.350E-03 1.0909059058 0.0215524464 **********
154 -225.7893255249 0.349E-03 1.0912889823 0.0215552407 **********
155 -225.7893145548 0.347E-03 1.0913499940 0.0215505049 **********
156 -225.7893028150 0.345E-03 1.0912196298 0.0215501472 **********
157 -225.7893578244 0.347E-03 1.0916441103 0.0215586268 **********
158 -225.7893599695 0.345E-03 1.0918868786 0.0215571311 **********
159 -225.7893450134 0.343E-03 1.0916759727 0.0215562276 **********
160 -225.7893371589 0.341E-03 1.0913739662 0.0215578944 **********
161 -225.7893626658 0.340E-03 1.0915611807 0.0215626765 **********
162 -225.7893278717 0.340E-03 1.0913791367 0.0215556161 **********
163 -225.7893099902 0.338E-03 1.0911201324 0.0215548083 **********
164 -225.7892589422 0.340E-03 1.0906391387 0.0215474575 **********
165 -225.7892741940 0.338E-03 1.0907838441 0.0215486757 **********
166 -225.7892488823 0.332E-03 1.0903892688 0.0215494535 **********
168 -225.7892132526 0.330E-03 1.0901894078 0.0215432739 **********
169 -225.7892326563 0.328E-03 1.0904699800 0.0215439449 **********
170 -225.7892146685 0.327E-03 1.0903956275 0.0215401976 **********
171 -225.7892070027 0.325E-03 1.0903748241 0.0215387610 **********
172 -225.7891832211 0.324E-03 1.0901746759 0.0215352894 **********
173 -225.7892048738 0.323E-03 1.0903899178 0.0215382086 **********
174 -225.7891942400 0.321E-03 1.0903857094 0.0215366728 **********
175 -225.7892235345 0.321E-03 1.0906090586 0.0215407716 **********
176 -225.7892150040 0.319E-03 1.0904332118 0.0215407916 **********
177 -225.7892462164 0.319E-03 1.0905800682 0.0215464283 **********
179 -225.7893298156 0.321E-03 1.0915584514 0.0215529137 **********
181 -225.7893573197 0.321E-03 1.0917313029 0.0215572703 **********
187 -225.7892714495 0.316E-03 1.0908748759 0.0215471993 **********
188 -225.7892675332 0.314E-03 1.0907365034 0.0215470575 **********
190 -225.7892292345 0.312E-03 1.0905626697 0.0215393703 **********
191 -225.7892753727 0.314E-03 1.0910025627 0.0215454731 **********
195 -225.7892926234 0.304E-03 1.0911460040 0.0215451180 **********
196 -225.7893136180 0.304E-03 1.0912860935 0.0215477029 **********
200 -225.7893472301 0.299E-03 1.0914553557 0.0215532756 **********
202 -225.7893562401 0.297E-03 1.0914120647 0.0215555773 **********
209 -225.7893082662 0.290E-03 1.0907334441 0.0215518860 **********
210 -225.7893109651 0.289E-03 1.0908009222 0.0215523158 **********
211 -225.7893207533 0.287E-03 1.0906914090 0.0215569641 **********
213 -225.7893063461 0.285E-03 1.0904371078 0.0215562248 **********
214 -225.7893059708 0.284E-03 1.0903428394 0.0215583540 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438306.903174 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485695
.. >>>>> [ RES MEM : 24.676327 GB ] [ VIRT MEM : 28.178452 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 438306.925969 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485695
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.64741348
# PT2 -0.14189249 0.00028372
# rPT2 -0.13889807 0.00027773
#
# E+PT2 -225.78930597 0.00028372
# E+rPT2 -225.78631156 0.00027773
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 3.051715035100827E-003
E = -225.647413484684
Variance = 1.09034283936104
PT norm = 0.146827633757645
PT2 = -0.141892486072882
rPT2 = -0.138898072256417
E+PT2 = -225.789305970757 +/- 2.837224217907748E-004
E+rPT2 = -225.786311556940 +/- 2.777349141829742E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.326214819076
Vee = 238.821214687233
Vecp = 0.000000000000000E+000
T = 225.353236926096
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1414 -225.87437339
-0.1473 -225.82697478
-0.1725 -225.80769477
-0.2169 -225.80864651
-0.2756 -225.80814347
-0.3383 -225.80970014
-0.3991 -225.81259742
=========== ===================
Wall time: 121:48:29
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