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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
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