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

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Date: 31/10/2020 14:11:53
===============
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 : cyclopentadiene
Task server running : tcp://172.28.0.243:41279
* mo_num 234
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010864 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001161 s ] [ CPU TIME: 0.170757 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010864 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.006827 s ] [ CPU TIME: 0.518295 s ] <<<<< ..
* N_int 4
MO map initialized: 378001260
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.013817 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024950 s ] [ CPU TIME: 1.707551 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013817 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027274 s ] [ CPU TIME: 1.863392 s ] <<<<< ..
AO map initialized : 621122635
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.018406 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.063949 s ] [ CPU TIME: 4.285282 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018456 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.068310 s ] [ CPU TIME: 4.570046 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.018494 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.076582 s ] [ CPU TIME: 5.002638 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.018593 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.083518 s ] [ CPU TIME: 5.355777 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.018829 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088741 s ] [ CPU TIME: 5.705082 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.018829 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.089966 s ] [ CPU TIME: 5.791745 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020309 GB ] [ VIRT MEM : 5.092533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.233714 s ] [ CPU TIME: 15.027727 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.020466 GB ] [ VIRT MEM : 5.092533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246838 s ] [ CPU TIME: 15.906062 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.020496 GB ] [ VIRT MEM : 5.092533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.250292 s ] [ CPU TIME: 16.137977 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020508 GB ] [ VIRT MEM : 5.092533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.269861 s ] [ CPU TIME: 17.465458 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 4881.58933830261 MB
Number of AO integrals : 409206539
cpu time : 4033.70612100000 s
wall time : 66.0087788105011 s ( x 61.1086312107064 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 4.150719 GB ] [ VIRT MEM : 10.143108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.246699 s ] [ CPU TIME: 4041.698034 s ] <<<<< ..
Buffers : 464.9230 MB / core
6.415094 % in 40.3412711620331 s 6798.69118881226 MB
36.98113 % in 106.058315038681 s 7169.12696075439 MB
70.18868 % in 152.023572206497 s 7172.29220581055 MB
90.18868 % in 178.447679996490 s 7132.35373687744 MB
Molecular integrals provided:
Size of MO map 7121.92868423462 MB
Number of MO integrals: 369603874
cpu time : 13517.6901250000 s
wall time : 209.733070850372 s ( x 64.4518771893813 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 14.365543 GB ] [ VIRT MEM : 20.453335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.847899 s ] [ CPU TIME: 17558.202552 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 14.365543 GB ] [ VIRT MEM : 20.453335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.849528 s ] [ CPU TIME: 17558.308702 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
Read psi_coef 1 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 14.366505 GB ] [ VIRT MEM : 20.453335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.874341 s ] [ CPU TIME: 17559.919130 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 14.366505 GB ] [ VIRT MEM : 20.453335 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.875132 s ] [ CPU TIME: 17559.971101 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 14.372501 GB ] [ VIRT MEM : 20.459305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.901743 s ] [ CPU TIME: 17561.703252 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.372574 GB ] [ VIRT MEM : 20.459305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.964317 s ] [ CPU TIME: 17565.746347 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 14.372574 GB ] [ VIRT MEM : 20.459305 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.965117 s ] [ CPU TIME: 17565.798949 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.372814 GB ] [ VIRT MEM : 20.465275 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.966610 s ] [ CPU TIME: 17565.890693 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 14.412376 GB ] [ VIRT MEM : 20.520016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.972503 s ] [ CPU TIME: 17566.265464 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.412376 GB ] [ VIRT MEM : 20.520016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.973316 s ] [ CPU TIME: 17566.319548 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 14.412376 GB ] [ VIRT MEM : 20.520016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.996831 s ] [ CPU TIME: 17567.868282 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 14.412376 GB ] [ VIRT MEM : 20.520016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.997616 s ] [ CPU TIME: 17567.920761 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 16.476974 GB ] [ VIRT MEM : 22.586430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.929697 s ] [ CPU TIME: 17655.069179 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 16.476974 GB ] [ VIRT MEM : 22.586430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.945180 s ] [ CPU TIME: 17655.070120 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 16.481331 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.975752 s ] [ CPU TIME: 17657.021229 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 16.481331 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.976642 s ] [ CPU TIME: 17657.082684 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.997706 s ] [ CPU TIME: 17658.094819 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.013343 s ] [ CPU TIME: 17659.187424 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.084008 s ] [ CPU TIME: 17664.181491 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.084862 s ] [ CPU TIME: 17664.242002 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.086133 s ] [ CPU TIME: 17664.331107 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.086972 s ] [ CPU TIME: 17664.390233 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.087316 s ] [ CPU TIME: 17664.414826 s ] <<<<< ..
* Nuclear repulsion energy 156.8900158761648
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 16.483974 GB ] [ VIRT MEM : 22.652649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.088529 s ] [ CPU TIME: 17664.499655 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.492142 GB ] [ VIRT MEM : 22.658619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.112919 s ] [ CPU TIME: 17666.211259 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.492142 GB ] [ VIRT MEM : 22.658619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.113706 s ] [ CPU TIME: 17666.267035 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.492142 GB ] [ VIRT MEM : 22.658619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.114700 s ] [ CPU TIME: 17666.336837 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.493183 GB ] [ VIRT MEM : 22.658619 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.125669 s ] [ CPU TIME: 17667.099453 s ] <<<<< ..
* Energy of state 1 -192.8560306113623
* 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 : 16.493862 GB ] [ VIRT MEM : 22.670925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.250964 s ] [ CPU TIME: 17675.844981 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.493862 GB ] [ VIRT MEM : 22.670925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.251847 s ] [ CPU TIME: 17675.906729 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 16.494461 GB ] [ VIRT MEM : 22.676895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.254301 s ] [ CPU TIME: 17676.072191 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.494461 GB ] [ VIRT MEM : 22.676895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.254768 s ] [ CPU TIME: 17676.104416 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 16.494461 GB ] [ VIRT MEM : 22.676895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.255146 s ] [ CPU TIME: 17676.131583 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8560306113623
* Estimated memory/thread (Gb) 0.2384185791015625E-06
* Number of virtual MOs 0
* Number of active MOs 229
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
204 205 206 207 208 209
210 211 212 213 214 215
216 217 218 219 220 221
222 223 224 225 226 227
228 229 230 231 232 233
234
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 16.496708 GB ] [ VIRT MEM : 22.693340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.303065 s ] [ CPU TIME: 17678.858474 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 16.496807 GB ] [ VIRT MEM : 22.693340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.904349 s ] [ CPU TIME: 17704.825100 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.497589 GB ] [ VIRT MEM : 22.693340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.912200 s ] [ CPU TIME: 17705.367870 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.497692 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.969425 s ] [ CPU TIME: 17709.361016 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.2545646578486976E-02
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.85603061
# PT2 -1.08042387 0.00000000
# rPT2 -0.72155464 0.00000000
#
# E+PT2 -193.93645448 0.00000000
# E+rPT2 -193.57758525 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.856030611362
Variance = 3.17975430946335
PT norm = 0.705234417959411
PT2 = -1.08042387289359
rPT2 = -0.721554642224170
E+PT2 = -193.936454484256 +/- 0.000000000000000E+000
E+rPT2 = -193.577585253586 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 16.497692 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 299.971879 s ] [ CPU TIME: 17709.534523 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 = 156.890015876165
Ven = -763.140975391204
Vee = 220.519393805189
Vecp = 0.000000000000000E+000
T = 192.875535098489
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 16.500526 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.040465 s ] [ CPU TIME: 17714.329748 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 16.500526 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.043878 s ] [ CPU TIME: 17714.556055 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 16.500526 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.055474 s ] [ CPU TIME: 17715.338913 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.500946 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.098076 s ] [ CPU TIME: 17718.274217 s ] <<<<< ..
* Energy of state 1 -192.8852071744452
* S^2 of state 1 0.2589634195451527E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.501114 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.205399 s ] [ CPU TIME: 17725.771260 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 16.501114 GB ] [ VIRT MEM : 22.693348 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.205778 s ] [ CPU TIME: 17725.797917 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8852071744452
.. >>>>> [ RES MEM : 16.507656 GB ] [ VIRT MEM : 22.703228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.215509 s ] [ CPU TIME: 17726.486900 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 16.507656 GB ] [ VIRT MEM : 22.703228 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 300.215891 s ] [ CPU TIME: 17726.513999 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) 0.2950760852545500E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.8249969716 0.879E-01 3.1322028979 0.3562644248 6.2285
4 -193.8951242520 0.00 3.1256540809 0.4152774972 6.2286
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.513268 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.473486 s ] [ CPU TIME: 17771.661139 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 16.513268 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.473832 s ] [ CPU TIME: 17771.685357 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 0.3690567649459342E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.88520717
# PT2 -1.00991708 0.00000000
# rPT2 -0.71358237 0.00000000
#
# E+PT2 -193.89512425 0.00000000
# E+rPT2 -193.59878955 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 2.589634195451527E-002
E = -192.885207174445
Variance = 3.12565408090697
PT norm = 0.644420279972478
PT2 = -1.00991707753340
rPT2 = -0.713582374836754
E+PT2 = -193.895124251979 +/- 0.000000000000000E+000
E+rPT2 = -193.598789549282 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.217811796914
Vee = 220.509595255709
Vecp = 0.000000000000000E+000
T = 192.932993490595
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7216 -195.49674542
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.513466 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.537870 s ] [ CPU TIME: 17776.025529 s ] <<<<< ..
* Energy of state 1 -192.9085274899933
* S^2 of state 1 0.9424155199863117E-02
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.513638 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.603972 s ] [ CPU TIME: 17780.505463 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 16.513638 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.604295 s ] [ CPU TIME: 17780.528426 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9085274899933
.. >>>>> [ RES MEM : 16.513638 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.608740 s ] [ CPU TIME: 17780.832894 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 16.513638 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 306.609074 s ] [ CPU TIME: 17780.856618 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) 0.2960497401654720E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7666486596 0.125 3.0998059542 0.2979817125 7.0189
9 -193.8647039609 0.00 3.0712882458 0.3665800345 7.0191
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.513676 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.644061 s ] [ CPU TIME: 17861.771127 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 16.513676 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.644434 s ] [ CPU TIME: 17861.796134 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 0.6752141408426648E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.90852749
# PT2 -0.95617647 0.00000000
# rPT2 -0.69968567 0.00000000
#
# E+PT2 -193.86470396 0.00000000
# E+rPT2 -193.60821316 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 9.424155199863117E-003
E = -192.908527489993
Variance = 3.07128824580758
PT norm = 0.605458532434653
PT2 = -0.956176470951355
rPT2 = -0.699685672857536
E+PT2 = -193.864703960945 +/- 0.000000000000000E+000
E+rPT2 = -193.608213162851 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.277116341864
Vee = 220.498217818221
Vecp = 0.000000000000000E+000
T = 192.980355157484
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.7136 -194.08268311
-0.7216 -194.53389452
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.513714 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.732905 s ] [ CPU TIME: 17867.540414 s ] <<<<< ..
* Energy of state 1 -192.9210759882857
* S^2 of state 1 0.9724949231556611E-02
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 13
* Number of unique alpha determinants 13
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.786633 s ] [ CPU TIME: 17871.012983 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.786966 s ] [ CPU TIME: 17871.035169 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9210759882857
.. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.792132 s ] [ CPU TIME: 17871.374840 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.792493 s ] [ CPU TIME: 17871.399025 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) 0.2979970499873161E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7640357543 0.115 3.1382719654 0.2844817676 7.2591
19 -193.8523194820 0.00 3.0404727061 0.3484858709 7.2594
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.096472 s ] [ CPU TIME: 18022.079061 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 16.513813 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.096858 s ] [ CPU TIME: 18022.105303 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 0.8385965235250346E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.92107599
# PT2 -0.93124349 0.00000000
# rPT2 -0.69058454 0.00000000
#
# E+PT2 -193.85231948 0.00000000
# E+rPT2 -193.61166053 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 9.724949231556611E-003
E = -192.921075988286
Variance = 3.04047270613754
PT norm = 0.590326918662363
PT2 = -0.931243493717506
rPT2 = -0.690584539160040
E+PT2 = -193.852319482003 +/- 0.000000000000000E+000
E+rPT2 = -193.611660527446 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.294646359398
Vee = 220.485348059464
Vecp = 0.000000000000000E+000
T = 192.998206435484
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6997 -193.87324296
-0.7136 -194.00558063
-0.7216 -194.31971770
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.514229 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.153951 s ] [ CPU TIME: 18025.916700 s ] <<<<< ..
* Energy of state 1 -192.9348629822616
* S^2 of state 1 0.1204388200142237E-01
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.514305 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.238227 s ] [ CPU TIME: 18031.523113 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 16.514305 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.238554 s ] [ CPU TIME: 18031.545916 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9348629822616
.. >>>>> [ RES MEM : 16.514305 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.243125 s ] [ CPU TIME: 18031.855312 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 16.514305 GB ] [ VIRT MEM : 22.708477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 321.243449 s ] [ CPU TIME: 18031.877493 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) 0.3018916696310043E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7502911970 0.115 3.0475974169 0.2708163231 8.9565
39 -193.8405591650 0.00 3.0057773014 0.3308526023 8.9571
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.514828 GB ] [ VIRT MEM : 22.708622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.222159 s ] [ CPU TIME: 18359.777541 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 16.514828 GB ] [ VIRT MEM : 22.708622 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.222515 s ] [ CPU TIME: 18359.799694 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 0.1016452754052232
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.93486298
# PT2 -0.90569618 0.00000000
# rPT2 -0.68053831 0.00000000
#
# E+PT2 -193.84055916 0.00000000
# E+rPT2 -193.61540129 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 1.204388200142237E-002
E = -192.934862982262
Variance = 3.00577730138265
PT norm = 0.575197881033715
PT2 = -0.905696182716613
rPT2 = -0.680538311395485
E+PT2 = -193.840559164978 +/- 0.000000000000000E+000
E+rPT2 = -193.615401293657 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.301268667693
Vee = 220.465734567674
Vecp = 0.000000000000000E+000
T = 193.010655241592
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6906 -193.86880334
-0.6997 -193.87085673
-0.7136 -193.95665825
-0.7216 -194.18724890
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.515594 GB ] [ VIRT MEM : 22.710533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.302840 s ] [ CPU TIME: 18364.677133 s ] <<<<< ..
* Energy of state 1 -192.9525305674946
* S^2 of state 1 0.2235786174244760E-01
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 31
* Number of unique alpha determinants 31
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.515778 GB ] [ VIRT MEM : 22.710701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.417980 s ] [ CPU TIME: 18371.854994 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 16.515778 GB ] [ VIRT MEM : 22.710701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.418353 s ] [ CPU TIME: 18371.879658 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9525305674946
.. >>>>> [ RES MEM : 16.515778 GB ] [ VIRT MEM : 22.710701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.424674 s ] [ CPU TIME: 18372.282581 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 16.515778 GB ] [ VIRT MEM : 22.710701 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 330.425052 s ] [ CPU TIME: 18372.306754 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) 0.3096809089183807E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7329925691 0.115 3.0637591978 0.2493535432 13.0324
72 -193.8170120910 0.774E-02 2.9727441467 0.3040711974 16.6567
78 -193.8261085615 0.00 2.9594091142 0.3107865542 17.4235
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.521667 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 347.877094 s ] [ CPU TIME: 19231.335094 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 16.521667 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 347.877462 s ] [ CPU TIME: 19231.357941 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 0.1243794191566114
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.95253057
# PT2 -0.87357799 0.00000000
# rPT2 -0.66645328 0.00000000
#
# E+PT2 -193.82610856 0.00000000
# E+rPT2 -193.61898384 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 2.235786174244760E-002
E = -192.952530567495
Variance = 2.95940911416350
PT norm = 0.557482335290176
PT2 = -0.873577994011557
rPT2 = -0.666453276651885
E+PT2 = -193.826108561506 +/- 0.000000000000000E+000
E+rPT2 = -193.618983844146 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.305305922127
Vee = 220.437032098739
Vecp = 0.000000000000000E+000
T = 193.025727379729
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6805 -193.78849727
-0.6906 -193.81931571
-0.6997 -193.83601668
-0.7136 -193.90066106
-0.7216 -194.06792037
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.521961 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 347.973162 s ] [ CPU TIME: 19237.399100 s ] <<<<< ..
* Energy of state 1 -192.9767893713810
* S^2 of state 1 0.3158732671965413E-01
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 66
* Number of unique alpha determinants 65
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.522041 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 348.043940 s ] [ CPU TIME: 19242.071414 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 16.522041 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 348.044306 s ] [ CPU TIME: 19242.097007 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9767893713810
.. >>>>> [ RES MEM : 16.522041 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 348.049699 s ] [ CPU TIME: 19242.467532 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 16.522041 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 348.050098 s ] [ CPU TIME: 19242.495036 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) 0.3252593874931335E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7126989583 0.114 2.8965335829 0.2303897967 16.6731
68 -193.7940727987 0.783E-02 2.8841656560 0.2782233161 21.1871
74 -193.7965516564 0.732E-02 2.8897699899 0.2791544492 22.2173
96 -193.7999310666 0.566E-02 2.8799630513 0.2822035812 23.2331
138 -193.8033397142 0.396E-02 2.8741707673 0.2848308838 24.7180
140 -193.8034534065 0.390E-02 2.8737822717 0.2849398677 27.4783
147 -193.8048213465 0.386E-02 2.8813682629 0.2851023334 28.5467
154 -193.8090171941 0.00 2.8946432271 0.2863213047 28.6487
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.522354 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.722750 s ] [ CPU TIME: 20957.732207 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 16.522354 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.723076 s ] [ CPU TIME: 20957.753479 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 0.1552750144515807
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.97678937
# PT2 -0.83222782 0.00000000
# rPT2 -0.64698285 0.00000000
#
# E+PT2 -193.80901719 0.00000000
# E+rPT2 -193.62377222 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 3.158732671965413E-002
E = -192.976789371381
Variance = 2.89464322713237
PT norm = 0.535089996805248
PT2 = -0.832227822710855
rPT2 = -0.646982849216834
E+PT2 = -193.809017194092 +/- 0.000000000000000E+000
E+rPT2 = -193.623772220598 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.309522148032
Vee = 220.400530352877
Vecp = 0.000000000000000E+000
T = 193.042186547609
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6665 -193.78288519
-0.6805 -193.78505039
-0.6906 -193.80011260
-0.6997 -193.81301892
-0.7136 -193.85679657
-0.7216 -193.97206641
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.853933 s ] [ CPU TIME: 20966.448896 s ] <<<<< ..
* Energy of state 1 -193.0077165860177
* S^2 of state 1 0.3452612559833889E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 118
* Number of unique alpha determinants 118
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.928707 s ] [ CPU TIME: 20971.329718 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.929081 s ] [ CPU TIME: 20971.356407 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0077165860177
.. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.934971 s ] [ CPU TIME: 20971.772934 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 16.530914 GB ] [ VIRT MEM : 22.716541 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 376.935329 s ] [ CPU TIME: 20971.798641 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) 0.3564163446426392E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6699712017 0.136 2.7615692994 0.1991432611 22.6173
72 -193.7736954594 0.835E-02 2.7956129714 0.2513038779 24.1322
124 -193.7819749872 0.542E-02 2.7843856862 0.2570308029 26.7042
139 -193.7826154878 0.484E-02 2.7796749353 0.2577962363 32.5732
147 -193.7817872550 0.470E-02 2.7797464329 0.2572620424 33.7352
164 -193.7835303066 0.437E-02 2.7812153863 0.2581342030 35.7374
208 -193.7867561422 0.413E-02 2.8012132610 0.2582429084 37.7903
211 -193.7867725519 0.407E-02 2.8003533482 0.2583265233 43.2955
224 -193.7856116164 0.403E-02 2.7971753448 0.2579253229 44.7188
250 -193.7862926272 0.364E-02 2.7969343725 0.2583551468 45.7286
277 -193.7881821376 0.357E-02 2.8126596913 0.2581507365 46.7615
280 -193.7881792250 0.353E-02 2.8118890453 0.2582147338 47.9414
283 -193.7881763741 0.349E-02 2.8111347380 0.2582773743 49.8435
286 -193.7881735830 0.345E-02 2.8103962554 0.2583387007 50.8641
307 -193.7885556727 0.359E-02 2.8165149409 0.2580602622 51.8889
313 -193.7909316347 0.00 2.8121731886 0.2596538441 52.1475
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.531120 GB ] [ VIRT MEM : 22.716770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.110832 s ] [ CPU TIME: 24447.929950 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 16.531120 GB ] [ VIRT MEM : 22.716770 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.111192 s ] [ CPU TIME: 24447.952703 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 0.1942057781498282
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.00771659
# PT2 -0.78321505 0.00000000
# rPT2 -0.62177006 0.00000000
#
# E+PT2 -193.79093163 0.00000000
# E+rPT2 -193.62948665 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 3.452612559833889E-002
E = -193.007716586018
Variance = 2.81217318859148
PT norm = 0.509562404493440
PT2 = -0.783215048692455
rPT2 = -0.621770061971867
E+PT2 = -193.790931634710 +/- 0.000000000000000E+000
E+rPT2 = -193.629486647990 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.304203506097
Vee = 220.345202553595
Vecp = 0.000000000000000E+000
T = 193.061268490319
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6470 -193.77040958
-0.6665 -193.77544393
-0.6805 -193.77854211
-0.6906 -193.78769439
-0.6997 -193.79691312
-0.7136 -193.82581172
-0.7216 -193.90310373
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.358541 s ] [ CPU TIME: 24464.976355 s ] <<<<< ..
* Energy of state 1 -193.0474845177712
* S^2 of state 1 0.3257970367834703E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 204
* Number of unique alpha determinants 204
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.460554 s ] [ CPU TIME: 24471.419466 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.460930 s ] [ CPU TIME: 24471.446691 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0474845177712
.. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.467089 s ] [ CPU TIME: 24471.888539 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 16.542553 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.467448 s ] [ CPU TIME: 24471.914706 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) 0.4187302589416504E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6397667434 0.140 2.6008865486 0.1704518513 33.8124
140 -193.7591231443 0.615E-02 2.6575425484 0.2257909709 35.6494
153 -193.7592294850 0.562E-02 2.6590965163 0.2257078690 36.8354
173 -193.7621865256 0.535E-02 2.6666968430 0.2266978230 37.9913
190 -193.7633725824 0.504E-02 2.6696353542 0.2271048863 40.0225
197 -193.7643352451 0.504E-02 2.6767011718 0.2271416413 41.1445
198 -193.7643173288 0.501E-02 2.6763184355 0.2271603144 42.6253
200 -193.7651122871 0.503E-02 2.6841557891 0.2270149373 43.6544
208 -193.7652976949 0.485E-02 2.6900332626 0.2266213899 45.7454
222 -193.7640439363 0.465E-02 2.6861495933 0.2262491916 46.8504
226 -193.7639863059 0.457E-02 2.6846410940 0.2263304256 49.7604
264 -193.7677098853 0.436E-02 2.6955397811 0.2275299344 52.0625
269 -193.7685257824 0.438E-02 2.6973081448 0.2278690836 53.7164
275 -193.7676477194 0.435E-02 2.6966384588 0.2274462305 55.2587
281 -193.7679625581 0.428E-02 2.7009404011 0.2273141620 56.3508
290 -193.7676834141 0.414E-02 2.7006159874 0.2271612752 58.2177
302 -193.7670910955 0.449E-02 2.7050016161 0.2264845198 59.4474
317 -193.7667928332 0.428E-02 2.7000765893 0.2266905636 60.9592
329 -193.7673461052 0.419E-02 2.6993437788 0.2270688810 62.6953
340 -193.7685681238 0.426E-02 2.7047469215 0.2273229504 63.9244
343 -193.7685000745 0.423E-02 2.7038388089 0.2273537022 66.9336
364 -193.7672936383 0.418E-02 2.6999654703 0.2269683691 68.2553
373 -193.7671366615 0.408E-02 2.6975756184 0.2270617603 69.2744
374 -193.7671196860 0.407E-02 2.6973171792 0.2270718596 70.6875
399 -193.7670040512 0.395E-02 2.6993555084 0.2268588989 73.0135
405 -193.7678329529 0.400E-02 2.7039474263 0.2269818228 74.4596
413 -193.7679946102 0.403E-02 2.7064601889 0.2268734529 75.5023
418 -193.7685162674 0.402E-02 2.7074675759 0.2270995618 76.5514
425 -193.7683889753 0.396E-02 2.7057126645 0.2271611511 78.6804
436 -193.7686136041 0.388E-02 2.7053302068 0.2272976884 80.2483
455 -193.7682868131 0.372E-02 2.7009701944 0.2274455637 81.3394
469 -193.7683975153 0.363E-02 2.7029634202 0.2273692284 82.5223
471 -193.7683652024 0.361E-02 2.7025301121 0.2273839617 85.1106
486 -193.7700530419 0.366E-02 2.7090841300 0.2278305118 86.2897
488 -193.7700150697 0.365E-02 2.7086408318 0.2278428413 87.9634
507 -193.7709166912 0.362E-02 2.7114643735 0.2281358910 89.2537
519 -193.7706951144 0.360E-02 2.7108792937 0.2280667380 90.4524
535 -193.7708465842 0.355E-02 2.7127577373 0.2279996335 92.8073
542 -193.7703245404 0.353E-02 2.7116185644 0.2277919924 93.9645
549 -193.7707534512 0.352E-02 2.7124620113 0.2279671431 95.5575
558 -193.7710480676 0.349E-02 2.7123632804 0.2281473083 96.9231
569 -193.7713808732 0.346E-02 2.7123844821 0.2283308531 97.9805
572 -193.7712155345 0.345E-02 2.7133676998 0.2281692849 99.0554
598 -193.7717837749 0.337E-02 2.7158175240 0.2283062376 100.5305
608 -193.7716029204 0.332E-02 2.7139277520 0.2283478934 101.7061
616 -193.7718749429 0.330E-02 2.7140003572 0.2285014882 102.8130
625 -193.7714230803 0.00 2.7064831718 0.2287010946 103.2131
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.543324 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 532.708498 s ] [ CPU TIME: 31613.184006 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 16.543324 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 532.708874 s ] [ CPU TIME: 31613.206846 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 0.2434756734951097
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.04748452
# PT2 -0.72393856 0.00000000
# rPT2 -0.58919013 0.00000000
#
# E+PT2 -193.77142308 0.00000000
# E+rPT2 -193.63667465 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 3.257970367834703E-002
E = -193.047484517771
Variance = 2.70648317182429
PT norm = 0.478227032444424
PT2 = -0.723938562544450
rPT2 = -0.589190133995396
E+PT2 = -193.771423080316 +/- 0.000000000000000E+000
E+rPT2 = -193.636674651767 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.303742769852
Vee = 220.279371733071
Vecp = 0.000000000000000E+000
T = 193.086870642845
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6218 -193.76666576
-0.6470 -193.76816447
-0.6665 -193.77121969
-0.6805 -193.77373130
-0.6906 -193.77959905
-0.6997 -193.78600396
-0.7136 -193.80493601
=========== ===================
* Number of unique alpha determinants 349
* Number of unique beta determinants 349
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 532.835461 s ] [ CPU TIME: 31621.194610 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 532.836514 s ] [ CPU TIME: 31621.264984 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 532.837595 s ] [ CPU TIME: 31621.336933 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 532.838319 s ] [ CPU TIME: 31621.385187 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.543560 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 532.838654 s ] [ CPU TIME: 31621.407681 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) 0.3228627145290375E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.0475947024 0.032586 0.222E-01
2 -193.0938816868 0.039344 0.167E-02
3 -193.0944697270 0.038108 0.635E-04
4 -193.0945322892 0.038471 0.102E-05
5 -193.0945339320 0.038460 0.181E-07
6 -193.0945339628 0.038461 0.370E-09
7 -193.0945339635 0.038461 0.567E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.544323 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 532.905984 s ] [ CPU TIME: 31625.931678 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.544323 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 532.906365 s ] [ CPU TIME: 31625.957925 s ] <<<<< ..
* Energy of state 1 -193.0945339634582
* S^2 of state 1 0.3846134569519073E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.544495 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.022920 s ] [ CPU TIME: 31632.177396 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 16.544495 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.023291 s ] [ CPU TIME: 31632.202941 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 64
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0945339634582
.. >>>>> [ RES MEM : 16.544495 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.034488 s ] [ CPU TIME: 31632.959722 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 16.544495 GB ] [ VIRT MEM : 22.725960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 533.034858 s ] [ CPU TIME: 31632.985005 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 64
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5433768630027771E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7517447397 0.232E-03 2.5813992051 0.1955283630 59.9752
5 -193.7518273629 0.178E-03 2.5820303001 0.1955299438 66.4733
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.543331 GB ] [ VIRT MEM : 22.722897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603.861990 s ] [ CPU TIME: 36351.109814 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 16.543331 GB ] [ VIRT MEM : 22.722897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603.862365 s ] [ CPU TIME: 36351.134289 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 64
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3009308559575440
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.09453396
# PT2 -0.65729340 0.00017794
# rPT2 -0.54979250 0.00014884
#
# E+PT2 -193.75182736 0.00017794
# E+rPT2 -193.64432647 0.00014884
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 3.846134569519073E-002
E = -193.094533963458
Variance = 2.58203030006293
PT norm = 0.442187679424580
PT2 = -0.657293399424462
rPT2 = -0.549792502324171
E+PT2 = -193.751827362883 +/- 1.779378558913314E-004
E+rPT2 = -193.644326465782 +/- 1.488359675212827E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.307878135338
Vee = 220.209628119085
Vecp = 0.000000000000000E+000
T = 193.113700176630
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5892 -193.75110725
-0.6218 -193.75759396
-0.6470 -193.76098769
-0.6665 -193.76419600
-0.6805 -193.76676948
-0.6906 -193.77112619
-0.6997 -193.77591206
=========== ===================
* Number of unique alpha determinants 585
* Number of unique beta determinants 586
.. >>>>> [ RES MEM : 16.543400 GB ] [ VIRT MEM : 22.722897 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603.936956 s ] [ CPU TIME: 36356.022995 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) 0.5880575627088547E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.0947254953 0.038414 0.242E-01
2 -193.1503388727 0.041309 0.172E-02
3 -193.1510663330 0.039603 0.693E-04
4 -193.1511435676 0.039935 0.125E-05
5 -193.1511456741 0.039916 0.316E-07
6 -193.1511457290 0.039909 0.580E-09
7 -193.1511457301 0.039910 0.860E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.545288 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603.980109 s ] [ CPU TIME: 36359.063446 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.545288 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 603.980501 s ] [ CPU TIME: 36359.091805 s ] <<<<< ..
* Energy of state 1 -193.1511457301216
* S^2 of state 1 0.3991007743242163E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.545334 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 604.209358 s ] [ CPU TIME: 36371.706406 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 16.545334 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 604.209744 s ] [ CPU TIME: 36371.734004 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 84
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.1511457301216
.. >>>>> [ RES MEM : 16.545334 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 604.218180 s ] [ CPU TIME: 36372.338628 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 16.545334 GB ] [ VIRT MEM : 22.726807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 604.218551 s ] [ CPU TIME: 36372.365861 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 84
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7926384806632995E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7357297058 0.709E-03 2.4352509190 0.1621182310 104.9337
7 -193.7351714721 0.439E-03 2.4326099319 0.1619806939 112.6925
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.590366 GB ] [ VIRT MEM : 22.769833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 723.885714 s ] [ CPU TIME: 44252.765230 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 16.590366 GB ] [ VIRT MEM : 22.769833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 723.886094 s ] [ CPU TIME: 44252.791908 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 84
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3684944357656683
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.15114573
# PT2 -0.58402574 0.00043923
# rPT2 -0.50261226 0.00037800
#
# E+PT2 -193.73517147 0.00043923
# E+rPT2 -193.65375799 0.00037800
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.991007743242163E-002
E = -193.151145730122
Variance = 2.43260993185033
PT norm = 0.402468252035976
PT2 = -0.584025741932994
rPT2 = -0.502612259395091
E+PT2 = -193.735171472055 +/- 4.392260380816261E-004
E+rPT2 = -193.653757989517 +/- 3.779977071810109E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.309885669164
Vee = 220.124969227165
Vecp = 0.000000000000000E+000
T = 193.143754835713
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5498 -193.75423224
-0.5892 -193.75293765
-0.6218 -193.75560325
-0.6470 -193.75790417
-0.6665 -193.76029240
-0.6805 -193.76235487
-0.6906 -193.76551479
=========== ===================
* Number of unique alpha determinants 985
* Number of unique beta determinants 987
.. >>>>> [ RES MEM : 16.591579 GB ] [ VIRT MEM : 22.769833 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 723.971379 s ] [ CPU TIME: 44258.657627 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) 0.1089049875736237E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.1512251921 0.039922 0.247E-01
2 -193.2129109208 0.041180 0.173E-02
3 -193.2137450315 0.039519 0.677E-04
4 -193.2138326208 0.039773 0.116E-05
5 -193.2138347930 0.039744 0.284E-07
6 -193.2138348468 0.039740 0.644E-09
7 -193.2138348481 0.039741 0.125E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.598103 GB ] [ VIRT MEM : 22.774433 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.050864 s ] [ CPU TIME: 44264.207966 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.596954 GB ] [ VIRT MEM : 22.772133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.051411 s ] [ CPU TIME: 44264.246611 s ] <<<<< ..
* Energy of state 1 -193.2138348480890
* S^2 of state 1 0.3974066467736076E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.598560 GB ] [ VIRT MEM : 22.776043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.363178 s ] [ CPU TIME: 44278.686415 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 16.598560 GB ] [ VIRT MEM : 22.776043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.363576 s ] [ CPU TIME: 44278.714657 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.2138348480890
.. >>>>> [ RES MEM : 16.599525 GB ] [ VIRT MEM : 22.776043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.372095 s ] [ CPU TIME: 44279.308638 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 16.599525 GB ] [ VIRT MEM : 22.776043 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.372472 s ] [ CPU TIME: 44279.335344 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1291154563426971
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7213093789 0.131E-02 2.2592264244 0.1301022617 200.7751
12 -193.7214002414 0.392E-03 2.2579621789 0.1301641553 204.2384
13 -193.7213442852 0.368E-03 2.2580703033 0.1301391342 210.8963
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.718800 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 945.019876 s ] [ CPU TIME: 60095.342790 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 16.718800 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 945.020281 s ] [ CPU TIME: 60095.372393 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 100
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4421792678097918
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.21383485
# PT2 -0.50750944 0.00036834
# rPT2 -0.44906810 0.00032593
#
# E+PT2 -193.72134429 0.00036834
# E+rPT2 -193.66290295 0.00032593
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 3.974066467736076E-002
E = -193.213834848089
Variance = 2.25807030333879
PT norm = 0.360748020327771
PT2 = -0.507509437140551
rPT2 = -0.449068103028832
E+PT2 = -193.721344285230 +/- 3.683415617958129E-004
E+rPT2 = -193.662902951118 +/- 3.259258534270643E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.336980657374
Vee = 220.047261960420
Vecp = 0.000000000000000E+000
T = 193.185867972699
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5026 -193.73960059
-0.5498 -193.74581483
-0.5892 -193.74772866
-0.6218 -193.75041061
-0.6470 -193.75267684
-0.6665 -193.75485464
-0.6805 -193.75673202
=========== ===================
* Number of unique alpha determinants 1706
* Number of unique beta determinants 1707
.. >>>>> [ RES MEM : 16.720203 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 945.147237 s ] [ CPU TIME: 60104.321345 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) 0.2058012783527374E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.2138512018 0.039714 0.233E-01
2 -193.2784079615 0.034938 0.137E-02
3 -193.2792093564 0.033416 0.695E-04
4 -193.2793011874 0.033521 0.129E-05
5 -193.2793036839 0.033504 0.524E-07
6 -193.2793037769 0.033498 0.166E-08
7 -193.2793037802 0.033499 0.453E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.731323 GB ] [ VIRT MEM : 22.900368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 945.293545 s ] [ CPU TIME: 60114.815627 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.728897 GB ] [ VIRT MEM : 22.895779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 945.294302 s ] [ CPU TIME: 60114.870450 s ] <<<<< ..
* Energy of state 1 -193.2793037801558
* S^2 of state 1 0.3349859923367423E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.728901 GB ] [ VIRT MEM : 22.895779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 945.829718 s ] [ CPU TIME: 60137.674925 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 16.728901 GB ] [ VIRT MEM : 22.895779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 945.830129 s ] [ CPU TIME: 60137.704661 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* PT2 Energy denominator -193.2793037801558
.. >>>>> [ RES MEM : 16.724396 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 945.840914 s ] [ CPU TIME: 60138.478547 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 16.724396 GB ] [ VIRT MEM : 22.891190 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 945.841305 s ] [ CPU TIME: 60138.507189 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
* Number of tasks 10610
* Number of fragmented tasks 370
* Number of threads for PT2 72
* Memory (Gb) 0.2288544952869415
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7130789869 0.202E-02 2.0708702381 0.1022071693 200.7612
8 -193.7121729627 0.827E-03 2.0652170120 0.1020782451 206.8180
9 -193.7122637865 0.758E-03 2.0656017095 0.1021010383 225.9622
10 -193.7123501078 0.660E-03 2.0661061543 0.1021140796 232.9083
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.911552 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1186.354490 s ] [ CPU TIME: 77391.016061 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 16.911552 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1186.354901 s ] [ CPU TIME: 77391.045442 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 100
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5175091690908412
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.27930378
# PT2 -0.43304633 0.00066047
# rPT2 -0.39292332 0.00059928
#
# E+PT2 -193.71235011 0.00066047
# E+rPT2 -193.67222710 0.00059928
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 3.349859923367423E-002
E = -193.279303780156
Variance = 2.06610615433881
PT norm = 0.319552937110610
PT2 = -0.433046327670462
rPT2 = -0.392923324073074
E+PT2 = -193.712350107826 +/- 6.604697931809947E-004
E+rPT2 = -193.672227104229 +/- 5.992753430852694E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.360329036973
Vee = 219.965302322178
Vecp = 0.000000000000000E+000
T = 193.225707058475
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4491 -193.73748121
-0.5026 -193.73842119
-0.5498 -193.74205761
-0.5892 -193.74405078
-0.6218 -193.74635968
-0.6470 -193.74836993
-0.6665 -193.75026870
=========== ===================
* Number of unique alpha determinants 3024
* Number of unique beta determinants 3022
.. >>>>> [ RES MEM : 16.913551 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1186.530325 s ] [ CPU TIME: 77403.435124 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) 0.3946406021714211E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.2793063127 0.033503 0.208E-01
2 -193.3441947501 0.026089 0.116E-02
3 -193.3450109537 0.025101 0.778E-04
4 -193.3451190174 0.025212 0.128E-05
5 -193.3451218322 0.025195 0.590E-07
6 -193.3451219449 0.025190 0.234E-08
7 -193.3451219499 0.025190 0.741E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 16.933975 GB ] [ VIRT MEM : 23.074463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1186.909383 s ] [ CPU TIME: 77430.555851 s ] <<<<< ..
.. >>>>> [ RES MEM : 16.926678 GB ] [ VIRT MEM : 23.060593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1186.910821 s ] [ CPU TIME: 77430.659488 s ] <<<<< ..
* Energy of state 1 -193.3451219498513
* S^2 of state 1 0.2519020291511761E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 16.918991 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1187.632135 s ] [ CPU TIME: 77458.808981 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 16.918991 GB ] [ VIRT MEM : 23.051311 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1187.632556 s ] [ CPU TIME: 77458.839787 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -193.3451219498513
.. >>>>> [ RES MEM : 16.920322 GB ] [ VIRT MEM : 23.053764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1187.646443 s ] [ CPU TIME: 77459.836223 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 16.920322 GB ] [ VIRT MEM : 23.053764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1187.646879 s ] [ CPU TIME: 77459.867761 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21398
* Number of fragmented tasks 459
* Number of threads for PT2 72
* Memory (Gb) 0.4282957971096039
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7100881722 0.145E-02 1.8709597212 0.0790177610 268.6820
9 -193.7090969050 0.643E-03 1.8660921896 0.0787888456 302.0757
10 -193.7092714793 0.560E-03 1.8672597014 0.0788178062 304.6284
11 -193.7092666742 0.505E-03 1.8668061014 0.0788340701 307.3462
12 -193.7095593675 0.532E-03 1.8683925060 0.0788889929 349.5870
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.272877 GB ] [ VIRT MEM : 23.356377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1537.319696 s ] [ CPU TIME: 102549.393873 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 17.272877 GB ] [ VIRT MEM : 23.356377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1537.320130 s ] [ CPU TIME: 102549.425103 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 0.5904695403252895
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.34512195
# PT2 -0.36461928 0.00057481
# rPT2 -0.33794711 0.00053276
#
# E+PT2 -193.70974123 0.00057481
# E+rPT2 -193.68306906 0.00053276
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 2.519020291511761E-002
E = -193.345121949851
Variance = 1.86925467194042
PT norm = 0.280934314454138
PT2 = -0.364619279680785
rPT2 = -0.337947111743470
E+PT2 = -193.709741229532 +/- 5.748126670149507E-004
E+rPT2 = -193.683069061595 +/- 5.327646985132829E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.385965461226
Vee = 219.888406069062
Vecp = 0.000000000000000E+000
T = 193.262421566148
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3929 -193.74971622
-0.4491 -193.74408954
-0.5026 -193.74235621
-0.5498 -193.74353297
-0.5892 -193.74451207
-0.6218 -193.74596358
-0.6470 -193.74737102
=========== ===================
* Number of unique alpha determinants 5419
* Number of unique beta determinants 5418
.. >>>>> [ RES MEM : 17.278442 GB ] [ VIRT MEM : 23.356377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1537.571867 s ] [ CPU TIME: 102567.279716 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) 0.7626946270465851E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3451244806 0.025190 0.171E-01
2 -193.4052784296 0.019036 0.793E-03
3 -193.4060150169 0.018509 0.843E-04
4 -193.4061213725 0.018639 0.147E-05
5 -193.4061249090 0.018640 0.706E-07
6 -193.4061250630 0.018637 0.303E-08
7 -193.4061250701 0.018637 0.115E-09
8 -193.4061250704 0.018637 0.428E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.313126 GB ] [ VIRT MEM : 23.402775 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1538.912714 s ] [ CPU TIME: 102663.574781 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.296673 GB ] [ VIRT MEM : 23.374935 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1538.915349 s ] [ CPU TIME: 102663.764549 s ] <<<<< ..
* Energy of state 1 -193.4061250704185
* S^2 of state 1 0.1863710921305642E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.284950 GB ] [ VIRT MEM : 23.357807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1540.013986 s ] [ CPU TIME: 102703.317180 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 17.284950 GB ] [ VIRT MEM : 23.357807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1540.014450 s ] [ CPU TIME: 102703.351580 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -193.4061250704185
.. >>>>> [ RES MEM : 17.293556 GB ] [ VIRT MEM : 23.367596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1540.037954 s ] [ CPU TIME: 102705.038388 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 17.293556 GB ] [ VIRT MEM : 23.367596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1540.038387 s ] [ CPU TIME: 102705.070571 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 52291
* Number of fragmented tasks 9621
* Number of threads for PT2 72
* Memory (Gb) 0.8271784007549285
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7069934983 0.763E-03 1.6514837078 0.0601651059 340.2286
8 -193.7059054404 0.985E-03 1.6463486970 0.0598744349 345.8897
9 -193.7064392301 0.103E-02 1.6498720891 0.0599557358 370.3928
10 -193.7068891561 0.113E-02 1.6531357660 0.0600155333 383.1160
11 -193.7069395868 0.102E-02 1.6529958221 0.0600311220 409.2384
12 -193.7066164949 0.961E-03 1.6500515395 0.0600110413 436.3819
13 -193.7064336211 0.902E-03 1.6478144891 0.0600173300 443.3907
14 -193.7065914518 0.849E-03 1.6484535735 0.0600595012 471.6899
15 -193.7062174656 0.805E-03 1.6470385195 0.0599687678 506.3096
16 -193.7064652923 0.794E-03 1.6485752372 0.0600072042 512.6638
18 -193.7066810658 0.672E-03 1.6499959001 0.0600418868 560.8166
19 -193.7066115334 0.624E-03 1.6500782968 0.0600149286 586.3759
20 -193.7066785072 0.595E-03 1.6506021518 0.0600221909 607.9817
21 -193.7067327369 0.568E-03 1.6509006735 0.0600304841 613.3691
22 -193.7065591841 0.545E-03 1.6500686079 0.0599947540 634.5040
23 -193.7065151825 0.522E-03 1.6499701793 0.0599808793 644.9990
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.942509 GB ] [ VIRT MEM : 23.928696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2203.080542 s ] [ CPU TIME: 150275.806426 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 17.942509 GB ] [ VIRT MEM : 23.928696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2203.081030 s ] [ CPU TIME: 150275.841380 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 0.6592430212168420
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.40612507
# PT2 -0.30039011 0.00052191
# rPT2 -0.28339201 0.00049237
#
# E+PT2 -193.70651518 0.00052191
# E+rPT2 -193.68951708 0.00049237
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 1.863710921305642E-002
E = -193.406125070419
Variance = 1.64997017931514
PT norm = 0.244909941213946
PT2 = -0.300390112045385
rPT2 = -0.283392010091940
E+PT2 = -193.706515182464 +/- 5.219052769673722E-004
E+rPT2 = -193.689517080510 +/- 4.923723504421749E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.395525889094
Vee = 219.810487728509
Vecp = 0.000000000000000E+000
T = 193.288897214002
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3379 -193.72301197
-0.3929 -193.73499006
-0.4491 -193.73704827
-0.5026 -193.73789726
-0.5498 -193.73957826
-0.5892 -193.74086775
-0.6218 -193.74232924
=========== ===================
* Number of unique alpha determinants 10057
* Number of unique beta determinants 10057
.. >>>>> [ RES MEM : 17.951622 GB ] [ VIRT MEM : 23.928696 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2203.776946 s ] [ CPU TIME: 150325.574689 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) 0.1492681577801704
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4061264434 0.018637 0.129E-01
2 -193.4576908901 0.012963 0.490E-03
3 -193.4583340578 0.012634 0.847E-04
4 -193.4584251212 0.012715 0.165E-05
5 -193.4584292532 0.012722 0.990E-07
6 -193.4584294642 0.012720 0.548E-08
7 -193.4584294773 0.012720 0.301E-09
8 -193.4584294781 0.012720 0.175E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.017509 GB ] [ VIRT MEM : 24.035099 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2208.488341 s ] [ CPU TIME: 150663.938113 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.984550 GB ] [ VIRT MEM : 23.979427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2208.493147 s ] [ CPU TIME: 150664.283938 s ] <<<<< ..
* Energy of state 1 -193.4584294780728
* S^2 of state 1 0.1272044267394022E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.953865 GB ] [ VIRT MEM : 23.944187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2210.463296 s ] [ CPU TIME: 150728.152621 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 17.953865 GB ] [ VIRT MEM : 23.944187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2210.463896 s ] [ CPU TIME: 150728.195875 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -193.4584294780728
.. >>>>> [ RES MEM : 17.976669 GB ] [ VIRT MEM : 23.964703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2210.504923 s ] [ CPU TIME: 150731.141814 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 17.976669 GB ] [ VIRT MEM : 23.964703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2210.505479 s ] [ CPU TIME: 150731.182216 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 113556
* Number of fragmented tasks 13781
* Number of threads for PT2 72
* Memory (Gb) 1.624943608045578
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7055811963 0.970E-03 1.4411868708 0.0461489437 377.4695
6 -193.7051253270 0.550E-03 1.4398638585 0.0460071550 400.7415
7 -193.7050259329 0.472E-03 1.4372388159 0.0460433854 431.0234
8 -193.7055557837 0.640E-03 1.4417665220 0.0461002664 494.5759
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.885056 GB ] [ VIRT MEM : 24.669495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2748.782866 s ] [ CPU TIME: 189354.462233 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 18.885056 GB ] [ VIRT MEM : 24.669495 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2748.783429 s ] [ CPU TIME: 189354.502760 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 0.7176923122916591
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.45842948
# PT2 -0.24712631 0.00063969
# rPT2 -0.23623577 0.00061150
#
# E+PT2 -193.70555578 0.00063969
# E+rPT2 -193.69466525 0.00061150
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 1.272044267394022E-002
E = -193.458429478073
Variance = 1.44176652199540
PT norm = 0.214709725873219
PT2 = -0.247126305613393
rPT2 = -0.236235773524359
E+PT2 = -193.705555783686 +/- 6.396853006567326E-004
E+rPT2 = -193.694665251597 +/- 6.114952086453062E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.396475666555
Vee = 219.730554047208
Vecp = 0.000000000000000E+000
T = 193.317476265110
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2834 -193.72045574
-0.3379 -193.72170577
-0.3929 -193.72899688
-0.4491 -193.73195903
-0.5026 -193.73364952
-0.5498 -193.73555011
-0.5892 -193.73701487
=========== ===================
* Number of unique beta determinants 19039
* Number of unique alpha determinants 19050
.. >>>>> [ RES MEM : 18.838943 GB ] [ VIRT MEM : 24.615845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2751.501823 s ] [ CPU TIME: 189549.138864 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) 0.2941258959472179
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4584301533 0.012720 0.900E-02
2 -193.4992481631 0.008360 0.319E-03
3 -193.4998510676 0.008198 0.732E-04
4 -193.4999213129 0.008278 0.273E-05
5 -193.4999279421 0.008315 0.330E-06
6 -193.4999285554 0.008320 0.240E-07
7 -193.4999286180 0.008322 0.226E-08
8 -193.4999286237 0.008322 0.201E-09
9 -193.4999286242 0.008322 0.183E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.038670 GB ] [ VIRT MEM : 24.832302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2774.821431 s ] [ CPU TIME: 191208.662597 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.965473 GB ] [ VIRT MEM : 24.721455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2774.834835 s ] [ CPU TIME: 191209.626416 s ] <<<<< ..
* Energy of state 1 -193.4999286241959
* S^2 of state 1 0.8321916771700327E-02
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.885540 GB ] [ VIRT MEM : 24.637463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2778.544224 s ] [ CPU TIME: 191303.418772 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 18.885540 GB ] [ VIRT MEM : 24.637463 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2778.545002 s ] [ CPU TIME: 191303.475087 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -193.4999286241959
.. >>>>> [ RES MEM : 18.892281 GB ] [ VIRT MEM : 24.645054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2778.626957 s ] [ CPU TIME: 191309.360583 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 18.892281 GB ] [ VIRT MEM : 24.645054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2778.627712 s ] [ CPU TIME: 191309.415499 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 228199
* Number of fragmented tasks 18112
* Number of threads for PT2 72
* Memory (Gb) 3.220474022626877
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7072859710 0.213E-02 1.2746761530 0.0366693986 469.3667
4 -193.7079657279 0.161E-02 1.2766141910 0.0368630167 491.3038
5 -193.7077686187 0.128E-02 1.2747419992 0.0368184723 596.2548
6 -193.7072560489 0.116E-02 1.2676138280 0.0368173751 667.8106
7 -193.7069894645 0.104E-02 1.2648241589 0.0368083151 735.3308
8 -193.7075466417 0.106E-02 1.2680095263 0.0369170694 822.3037
9 -193.7075213979 0.949E-03 1.2690794392 0.0368743081 874.9673
11 -193.7075862464 0.841E-03 1.2699709379 0.0368697027 880.2871
12 -193.7076907443 0.733E-03 1.2697213540 0.0369123456 970.3098
13 -193.7075672771 0.684E-03 1.2685951320 0.0368982278 988.7709
14 -193.7078941202 0.715E-03 1.2705035532 0.0369562010 1046.3568
15 -193.7074490638 0.804E-03 1.2670366528 0.0368943418 1090.9688
17 -193.7077025583 0.720E-03 1.2688121794 0.0369300130 1116.5227
18 -193.7076708945 0.679E-03 1.2684114465 0.0369323411 1155.6006
19 -193.7071871553 0.808E-03 1.2654267255 0.0368500418 1264.7227
20 -193.7071849198 0.759E-03 1.2657624594 0.0368414242 1305.3896
21 -193.7069987037 0.746E-03 1.2643206847 0.0368145180 1314.8721
23 -193.7067079911 0.722E-03 1.2616821691 0.0367953455 1382.1380
24 -193.7066416594 0.695E-03 1.2614728500 0.0367800874 1420.9783
25 -193.7065516935 0.672E-03 1.2606956456 0.0367696679 1430.2905
26 -193.7064921373 0.648E-03 1.2607307677 0.0367495036 1447.8566
27 -193.7064858221 0.624E-03 1.2609674334 0.0367376756 1598.7876
28 -193.7066197810 0.616E-03 1.2616963797 0.0367632089 1626.2396
29 -193.7066480826 0.558E-03 1.2621932252 0.0367545211 1651.2895
30 -193.7066829069 0.540E-03 1.2621633233 0.0367683525 1753.2676
32 -193.7067689851 0.509E-03 1.2632001773 0.0367702588 1845.9238
34 -193.7069254551 0.503E-03 1.2641214176 0.0367973053 1858.7706
35 -193.7068955968 0.490E-03 1.2637451786 0.0367974079 1875.8019
36 -193.7069602634 0.478E-03 1.2641138318 0.0368052169 1930.1716
37 -193.7069439209 0.465E-03 1.2638027082 0.0368088707 1955.6217
38 -193.7069957487 0.456E-03 1.2641700634 0.0368161603 1969.4542
39 -193.7069845803 0.444E-03 1.2639836664 0.0368193000 1989.3876
40 -193.7071193792 0.453E-03 1.2648867674 0.0368400233 2059.9158
41 -193.7072448908 0.438E-03 1.2660859198 0.0368486067 2109.9198
42 -193.7071564469 0.437E-03 1.2652084801 0.0368430690 2593.3527
58 -193.7070024479 0.323E-03 1.2643512091 0.0368194188 2639.6377
59 -193.7070223628 0.318E-03 1.2644797960 0.0368235573 2640.7049
61 -193.7069933557 0.309E-03 1.2643144487 0.0368180039 2682.7954
63 -193.7070041916 0.301E-03 1.2644076235 0.0368191012 2745.5047
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.532593 GB ] [ VIRT MEM : 25.733101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5524.883338 s ] [ CPU TIME: 388360.571198 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 20.532593 GB ] [ VIRT MEM : 25.733101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5524.884125 s ] [ CPU TIME: 388360.627355 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 0.7627043703229196
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.49992862
# PT2 -0.20711828 0.00029969
# rPT2 -0.19976209 0.00028905
#
# E+PT2 -193.70704691 0.00029969
# E+rPT2 -193.69969072 0.00028905
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 8.321916771700327E-003
E = -193.499928624196
Variance = 1.26474991932434
PT norm = 0.191897768620307
PT2 = -0.207118282453209
rPT2 = -0.199762092613795
E+PT2 = -193.707046906649 +/- 2.996916568600736E-004
E+rPT2 = -193.699690716810 +/- 2.890475519793316E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.418816271207
Vee = 219.677120785111
Vecp = 0.000000000000000E+000
T = 193.351750985736
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2362 -193.72721460
-0.2834 -193.72365287
-0.3379 -193.72314334
-0.3929 -193.72756267
-0.4491 -193.72997153
-0.5026 -193.73157030
-0.5498 -193.73329150
=========== ===================
* Number of unique beta determinants 37601
* Number of unique alpha determinants 37553
.. >>>>> [ RES MEM : 20.553139 GB ] [ VIRT MEM : 25.745804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5537.304581 s ] [ CPU TIME: 389241.895618 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) 0.5861166492104530
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4999286950 0.008322 0.595E-02
2 -193.5299255648 0.005668 0.245E-03
3 -193.5305149055 0.005731 0.521E-04
4 -193.5305761580 0.005887 0.634E-05
5 -193.5305893481 0.005993 0.125E-05
6 -193.5305917012 0.006046 0.110E-06
7 -193.5305920112 0.006062 0.107E-07
8 -193.5305920404 0.006064 0.987E-09
9 -193.5305920432 0.006064 0.872E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.796627 GB ] [ VIRT MEM : 26.062202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5641.532265 s ] [ CPU TIME: 396680.390300 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.503735 GB ] [ VIRT MEM : 25.694515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5641.567583 s ] [ CPU TIME: 396682.927310 s ] <<<<< ..
* Energy of state 1 -193.5305920431693
* S^2 of state 1 0.6063920222345456E-02
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.445942 GB ] [ VIRT MEM : 25.632969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5648.479992 s ] [ CPU TIME: 396827.925350 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 20.445942 GB ] [ VIRT MEM : 25.632969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5648.481171 s ] [ CPU TIME: 396828.010351 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -193.5305920431693
.. >>>>> [ RES MEM : 20.542404 GB ] [ VIRT MEM : 25.732101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5648.654603 s ] [ CPU TIME: 396840.465149 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 20.542404 GB ] [ VIRT MEM : 25.732101 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5648.655744 s ] [ CPU TIME: 396840.547094 s ] <<<<< ..
* Number of selectors 327679
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 438187
* Number of fragmented tasks 21845
* Number of threads for PT2 72
* Memory (Gb) 6.411534824706614
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7093635561 0.140E-02 1.1347875719 0.0306284132 808.8254
4 -193.7086287061 0.124E-02 1.1254751055 0.0306440112 948.7926
5 -193.7082185923 0.108E-02 1.1240794915 0.0305217921 1021.6457
6 -193.7077351946 0.101E-02 1.1193068913 0.0304859744 1054.9384
7 -193.7064095566 0.155E-02 1.1089300194 0.0302956440 1195.2964
8 -193.7067557975 0.138E-02 1.1097698360 0.0303854389 1208.4529
9 -193.7074098571 0.135E-02 1.1138688700 0.0305006824 1378.4745
10 -193.7076971981 0.124E-02 1.1143976406 0.0305851228 1380.3154
11 -193.7074965793 0.114E-02 1.1135046892 0.0305371034 1441.5614
12 -193.7073860964 0.997E-03 1.1120590694 0.0305460253 1458.7114
13 -193.7073569608 0.915E-03 1.1114212446 0.0305467007 1561.9004
14 -193.7073943863 0.847E-03 1.1109636665 0.0305711000 1669.7904
15 -193.7073133180 0.792E-03 1.1104123451 0.0305665034 1794.4545
18 -193.7074027808 0.697E-03 1.1115852533 0.0305533849 1893.1094
19 -193.7072095205 0.687E-03 1.1100376963 0.0305305057 1991.6444
20 -193.7071990444 0.652E-03 1.1106061223 0.0305073754 2081.9070
22 -193.7074360051 0.614E-03 1.1129745708 0.0305228709 2176.5125
24 -193.7069986379 0.640E-03 1.1095161024 0.0304673794 2257.5551
25 -193.7069928359 0.613E-03 1.1094840253 0.0304625551 2294.6677
27 -193.7069660818 0.588E-03 1.1094503580 0.0304557119 2537.8483
28 -193.7069899555 0.553E-03 1.1089979683 0.0304788445 2571.0784
29 -193.7070997451 0.545E-03 1.1095810497 0.0305014048 2717.6065
32 -193.7070573894 0.521E-03 1.1096044113 0.0304860138 2809.1356
33 -193.7071643701 0.457E-03 1.1102001654 0.0305054829 2825.8894
34 -193.7070908434 0.450E-03 1.1096693797 0.0304949991 3517.9454
45 -193.7072129666 0.386E-03 1.1102444487 0.0305190408 3750.0814
49 -193.7071966048 0.372E-03 1.1103829725 0.0305137839 3771.6364
50 -193.7073291518 0.383E-03 1.1108212639 0.0305475535 3780.7254
51 -193.7073059240 0.376E-03 1.1106896552 0.0305435984 3837.3166
52 -193.7072677053 0.371E-03 1.1103068741 0.0305405416 3856.2334
53 -193.7072515394 0.364E-03 1.1102702476 0.0305355074 3888.6104
54 -193.7071617491 0.369E-03 1.1095724706 0.0305241897 3950.1996
55 -193.7071489105 0.353E-03 1.1096508640 0.0305182851 3966.3070
56 -193.7071899314 0.349E-03 1.1101182575 0.0305200277 3976.4435
57 -193.7071241995 0.349E-03 1.1095765156 0.0305110760 3978.1962
58 -193.7071162531 0.343E-03 1.1094048125 0.0305138343 4030.5593
59 -193.7071144063 0.338E-03 1.1093555009 0.0305144494 4159.7913
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.728565 GB ] [ VIRT MEM : 29.196243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9809.799248 s ] [ CPU TIME: 695425.047445 s ] <<<<< ..
* Number of generators 327679
.. >>>>> [ RES MEM : 24.728817 GB ] [ VIRT MEM : 29.196243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9809.800405 s ] [ CPU TIME: 695425.130976 s ] <<<<< ..
* Number of selectors 327679
* 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 0.7970724948746984
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.53059204
# PT2 -0.17649591 0.00032736
# rPT2 -0.17127084 0.00031767
#
# E+PT2 -193.70708795 0.00032736
# E+rPT2 -193.70186288 0.00031767
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 6.063920222345456E-003
E = -193.530592043169
Variance = 1.10928401513012
PT norm = 0.174664394631411
PT2 = -0.176495907353074
rPT2 = -0.171270836489458
E+PT2 = -193.707087950522 +/- 3.273573787859018E-004
E+rPT2 = -193.701862879659 +/- 3.176661313936198E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.433195805928
Vee = 219.631054607345
Vecp = 0.000000000000000E+000
T = 193.381533279249
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1998 -193.71492051
-0.2362 -193.72141657
-0.2834 -193.72167020
-0.3379 -193.72199410
-0.3929 -193.72551156
-0.4491 -193.72774749
-0.5026 -193.72934653
=========== ===================
* Number of unique beta determinants 74057
* Number of unique alpha determinants 74081
.. >>>>> [ RES MEM : 24.600323 GB ] [ VIRT MEM : 29.059513 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9861.000494 s ] [ CPU TIME: 699082.333949 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) 1.167593337595463
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5305921379 0.006064 0.379E-02
2 -193.5508397511 0.004812 0.193E-03
3 -193.5513725823 0.004976 0.247E-04
4 -193.5514395721 0.005177 0.827E-05
5 -193.5514563196 0.005298 0.176E-05
6 -193.5514601766 0.005338 0.280E-06
7 -193.5514609610 0.005356 0.265E-07
8 -193.5514610486 0.005352 0.287E-08
9 -193.5514610571 0.005350 0.264E-09
10 -193.5514610580 0.005349 0.288E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.181633 GB ] [ VIRT MEM : 29.763130 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10356.352416 s ] [ CPU TIME: 734339.555044 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.566437 GB ] [ VIRT MEM : 29.029232 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10356.464967 s ] [ CPU TIME: 734347.106899 s ] <<<<< ..
* Energy of state 1 -193.5514610580460
* S^2 of state 1 0.5348786066280488E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.451099 GB ] [ VIRT MEM : 28.909092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10369.810956 s ] [ CPU TIME: 734582.244997 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 24.451099 GB ] [ VIRT MEM : 28.909092 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10369.812816 s ] [ CPU TIME: 734582.373891 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -193.5514610580460
.. >>>>> [ RES MEM : 24.665855 GB ] [ VIRT MEM : 29.126396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10370.193368 s ] [ CPU TIME: 734609.550384 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 24.665855 GB ] [ VIRT MEM : 29.126396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10370.195206 s ] [ CPU TIME: 734609.682941 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 878576
* Number of fragmented tasks 24754
* Number of threads for PT2 72
* Memory (Gb) 12.79369328618050
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7097313425 0.280E-02 1.0084128906 0.0270044308 1298.2115
4 -193.7099136101 0.189E-02 1.0104572741 0.0270145311 1303.2767
5 -193.7100571003 0.157E-02 1.0132354923 0.0269939634 1874.3069
7 -193.7094140657 0.122E-02 1.0087934489 0.0268810956 1955.2255
8 -193.7097056891 0.110E-02 1.0134244395 0.0268698285 2147.0295
9 -193.7092215949 0.109E-02 1.0093804401 0.0268098019 2360.9872
11 -193.7092559410 0.898E-03 1.0106536242 0.0267922683 2369.0005
12 -193.7087286622 0.970E-03 1.0076312937 0.0266905252 2527.0315
13 -193.7082943145 0.995E-03 1.0045560853 0.0266236823 2850.7855
14 -193.7082244368 0.922E-03 1.0035792279 0.0266296891 2949.0506
17 -193.7084699911 0.781E-03 1.0048873907 0.0266839795 3067.3376
18 -193.7081795676 0.792E-03 1.0029244392 0.0266382440 3246.5735
19 -193.7080045093 0.769E-03 1.0025284700 0.0265901500 3332.7715
20 -193.7077709310 0.777E-03 1.0005284903 0.0265651223 3620.9765
24 -193.7076177738 0.689E-03 0.9990646784 0.0265531104 3909.9155
25 -193.7076506215 0.662E-03 0.9997144259 0.0265494214 3913.7535
27 -193.7076620219 0.648E-03 0.9997287034 0.0265493884 4113.5195
28 -193.7074984657 0.646E-03 0.9984014305 0.0265299680 5118.6465
36 -193.7079313914 0.566E-03 1.0015802511 0.0265930551 5129.6695
37 -193.7077718881 0.573E-03 1.0006099977 0.0265625351 5212.4745
38 -193.7078171751 0.560E-03 1.0009557449 0.0265681516 5286.0286
39 -193.7078529905 0.539E-03 1.0012874403 0.0265690373 5319.5544
40 -193.7077461308 0.536E-03 1.0007808385 0.0265475232 5475.0188
41 -193.7078048226 0.526E-03 1.0013282483 0.0265546150 5797.0045
42 -193.7078089352 0.513E-03 1.0011459113 0.0265590187 5810.5145
44 -193.7076848010 0.523E-03 1.0002658632 0.0265396249 5858.5747
45 -193.7076760085 0.511E-03 1.0000302752 0.0265417806 6018.6036
47 -193.7076065944 0.496E-03 0.9993110599 0.0265376891 6786.2667
58 -193.7076015111 0.420E-03 0.9982690321 0.0265590208 6803.1511
59 -193.7075775680 0.414E-03 0.9982055893 0.0265536331 6859.0835
60 -193.7075865184 0.407E-03 0.9982581353 0.0265536619 6885.6065
62 -193.7075914022 0.397E-03 0.9981159407 0.0265581871 6998.2276
63 -193.7076358483 0.389E-03 0.9987350159 0.0265525454 7256.3466
68 -193.7077021822 0.382E-03 0.9995222584 0.0265570840 7337.9325
69 -193.7076603613 0.379E-03 0.9993543752 0.0265479647 7347.5795
70 -193.7076322958 0.374E-03 0.9990439394 0.0265456151 7619.6705
71 -193.7077052886 0.365E-03 0.9995995253 0.0265552507 7784.2086
74 -193.7078283200 0.367E-03 1.0004313737 0.0265734740 7889.0716
77 -193.7079678257 0.366E-03 1.0013550260 0.0265959518 8090.2915
78 -193.7079394559 0.362E-03 1.0012102406 0.0265900859 8156.7025
80 -193.7080203078 0.359E-03 1.0017304548 0.0266034755 8236.2606
81 -193.7079086323 0.372E-03 1.0008144214 0.0265897496 8312.1805
84 -193.7078878680 0.361E-03 1.0006118937 0.0265876263 8534.2485
86 -193.7078873125 0.352E-03 1.0005789223 0.0265875732 8611.5227
89 -193.7077750890 0.353E-03 0.9996418876 0.0265747370 8675.0655
90 -193.7077437162 0.351E-03 0.9994486302 0.0265693388 8968.5625
94 -193.7077464097 0.343E-03 0.9992956627 0.0265736807 9059.2945
96 -193.7077619301 0.334E-03 0.9992630916 0.0265803511 9077.2446
97 -193.7077649439 0.331E-03 0.9991579924 0.0265828103 9093.0775
98 -193.7077801235 0.328E-03 0.9992341946 0.0265858073 9115.9415
100 -193.7078201817 0.328E-03 0.9993799977 0.0265941714 9164.6685
101 -193.7078176467 0.325E-03 0.9993052058 0.0265955499 9240.6116
102 -193.7078120647 0.321E-03 0.9993642562 0.0265923285 9284.4005
103 -193.7077943472 0.319E-03 0.9992847472 0.0265888004 9406.3316
104 -193.7078561220 0.311E-03 0.9995333540 0.0266029879 9476.6257
105 -193.7078845667 0.309E-03 0.9997200095 0.0266077731 9610.4182
108 -193.7079904782 0.308E-03 1.0006241163 0.0266210783 9626.8245
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.116852 GB ] [ VIRT MEM : 30.106174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19999.763360 s ] [ CPU TIME: 1425542.514090 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 26.116852 GB ] [ VIRT MEM : 30.106174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19999.765779 s ] [ CPU TIME: 1425542.684826 s ] <<<<< ..
* Number of selectors 655360
* 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 0.8197888572165002
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.55146106
# PT2 -0.15653015 0.00030561
# rPT2 -0.15247114 0.00029769
#
# E+PT2 -193.70799120 0.00030561
# E+rPT2 -193.70393220 0.00029769
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 5.348786066280488E-003
E = -193.551461058046
Variance = 1.00060369584768
PT norm = 0.163160898251033
PT2 = -0.156530145234058
rPT2 = -0.152471138076629
E+PT2 = -193.707991203280 +/- 3.056125076036282E-004
E+rPT2 = -193.703932196123 +/- 2.976876228863229E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.442648570488
Vee = 219.595603006233
Vecp = 0.000000000000000E+000
T = 193.405568630044
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1713 -193.72071497
-0.1998 -193.71728894
-0.2362 -193.72059671
-0.2834 -193.72109070
-0.3379 -193.72151364
-0.3929 -193.72439494
-0.4491 -193.72639470
=========== ===================
* Number of unique beta determinants 146669
* Number of unique alpha determinants 146402
.. >>>>> [ RES MEM : 26.177784 GB ] [ VIRT MEM : 30.230682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20170.940078 s ] [ CPU TIME: 1437446.988546 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) 2.329048655927181
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5514610747 0.005349 0.259E-02
2 -193.5649145972 0.005304 0.218E-03
3 -193.5653862440 0.005644 0.420E-04
4 -193.5654851664 0.006022 0.173E-04
5 -193.5655175470 0.006282 0.180E-05
6 -193.5655231046 0.006408 0.349E-06
7 -193.5655241816 0.006438 0.729E-07
8 -193.5655243785 0.006432 0.840E-08
9 -193.5655244042 0.006430 0.873E-09
10 -193.5655244071 0.006429 0.111E-09
11 -193.5655244074 0.006429 0.122E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 27.187519 GB ] [ VIRT MEM : 31.401497 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22009.646122 s ] [ CPU TIME: 1564897.230751 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.898533 GB ] [ VIRT MEM : 29.935177 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22009.795061 s ] [ CPU TIME: 1564903.283159 s ] <<<<< ..
* Energy of state 1 -193.5655244074364
* S^2 of state 1 0.6428579963759977E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.665943 GB ] [ VIRT MEM : 29.697849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22035.932300 s ] [ CPU TIME: 1565329.915193 s ] <<<<< ..
* Number of generators 1310714
.. >>>>> [ RES MEM : 25.665943 GB ] [ VIRT MEM : 29.697849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22035.935591 s ] [ CPU TIME: 1565330.151821 s ] <<<<< ..
* Number of selectors 1310714
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -193.5655244074364
.. >>>>> [ RES MEM : 26.017010 GB ] [ VIRT MEM : 30.050400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22036.831712 s ] [ CPU TIME: 1565384.996137 s ] <<<<< ..
* Number of generators 1310714
.. >>>>> [ RES MEM : 26.017010 GB ] [ VIRT MEM : 30.050400 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22036.834970 s ] [ CPU TIME: 1565385.230666 s ] <<<<< ..
* Number of selectors 1310714
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 1688332
* Number of fragmented tasks 27138
* Number of threads for PT2 72
* Memory (Gb) 25.55800999246538
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7086441418 0.842E-03 0.9255711023 0.0240164244 2368.0289
4 -193.7082905116 0.685E-03 0.9232015475 0.0239771261 2534.0054
5 -193.7085496754 0.742E-03 0.9265531906 0.0239777014 2789.8720
6 -193.7083549745 0.614E-03 0.9283053478 0.0238884848 3098.7031
7 -193.7090638496 0.901E-03 0.9330861130 0.0239971411 3942.7303
8 -193.7090230332 0.771E-03 0.9338820274 0.0239654629 4273.2644
12 -193.7099089525 0.667E-03 0.9371632784 0.0241538223 4714.6900
14 -193.7098539409 0.744E-03 0.9368056007 0.0241521269 4878.7241
15 -193.7095985781 0.739E-03 0.9345826792 0.0241243797 5323.0563
18 -193.7098861288 0.721E-03 0.9355683946 0.0241929069 5703.0750
19 -193.7097587844 0.694E-03 0.9349961748 0.0241629973 5712.6310
20 -193.7097050343 0.701E-03 0.9343309281 0.0241600786 5765.8031
21 -193.7099009724 0.695E-03 0.9361273397 0.0241768651 6008.9730
22 -193.7100083252 0.671E-03 0.9370217847 0.0241853044 6055.3281
23 -193.7096709110 0.711E-03 0.9356481188 0.0241138580 6220.1410
24 -193.7098149423 0.696E-03 0.9370418794 0.0241276082 6635.1367
26 -193.7098428729 0.647E-03 0.9375067791 0.0241263030 6659.5353
27 -193.7098158819 0.623E-03 0.9370778220 0.0241235964 6848.2572
28 -193.7096523288 0.623E-03 0.9358466173 0.0240997293 7958.0981
30 -193.7096377177 0.638E-03 0.9357970860 0.0240953375 7989.4321
32 -193.7096681418 0.598E-03 0.9360771257 0.0240967476 8030.4481
33 -193.7097069182 0.581E-03 0.9368627317 0.0240933154 8223.1881
34 -193.7095960977 0.574E-03 0.9363161474 0.0240718366 8226.1730
35 -193.7097367276 0.533E-03 0.9366430429 0.0241058831 8309.2161
36 -193.7097249869 0.518E-03 0.9366619418 0.0241032946 8757.7565
39 -193.7097925419 0.492E-03 0.9365991420 0.0241249756 8766.9811
40 -193.7097536247 0.461E-03 0.9363236587 0.0241176821 9200.0411
41 -193.7097669357 0.450E-03 0.9364257407 0.0241206187 9851.6210
45 -193.7094766431 0.419E-03 0.9341092311 0.0240841353 9997.6051
47 -193.7092733970 0.426E-03 0.9326268975 0.0240533410 11029.1070
55 -193.7092586692 0.374E-03 0.9320931924 0.0240605139 11263.5111
57 -193.7092479599 0.371E-03 0.9321894837 0.0240548703 11329.7683
58 -193.7091709822 0.369E-03 0.9315880398 0.0240471690 11794.0451
62 -193.7091742861 0.352E-03 0.9315178985 0.0240518435 11967.6615
63 -193.7092312760 0.351E-03 0.9315820933 0.0240690793 12409.2361
69 -193.7092295434 0.349E-03 0.9312288484 0.0240737688 12505.2671
71 -193.7091370464 0.349E-03 0.9303658222 0.0240634099 12990.1512
74 -193.7092782078 0.342E-03 0.9310263792 0.0240935680 13078.8150
75 -193.7092299244 0.341E-03 0.9306401431 0.0240878187 13100.1103
77 -193.7092728067 0.343E-03 0.9310865087 0.0240896866 13288.3789
78 -193.7092608751 0.339E-03 0.9310214140 0.0240867677 13399.4390
79 -193.7092757059 0.335E-03 0.9311781412 0.0240869044 13647.8100
80 -193.7092858388 0.331E-03 0.9311566132 0.0240894000 13740.7202
82 -193.7092864555 0.319E-03 0.9310033209 0.0240934970 13778.7524
83 -193.7092498096 0.318E-03 0.9307164605 0.0240886777 13831.4948
84 -193.7092468612 0.314E-03 0.9307421051 0.0240877312 13970.2761
85 -193.7092319563 0.311E-03 0.9306107847 0.0240857483 13987.7601
86 -193.7091975499 0.309E-03 0.9302593476 0.0240838330 14424.8351
87 -193.7092570215 0.311E-03 0.9306039054 0.0240937309 14461.6906
90 -193.7092481404 0.301E-03 0.9306338587 0.0240915870 14479.9755
91 -193.7092801508 0.292E-03 0.9309359148 0.0240947717 14745.2141
92 -193.7093254188 0.292E-03 0.9312202382 0.0241016652 14785.0801
93 -193.7093163581 0.289E-03 0.9311018255 0.0241016998 14866.7421
95 -193.7093542404 0.286E-03 0.9314028032 0.0241070049 15022.0766
96 -193.7093376046 0.284E-03 0.9313278926 0.0241033455 15073.7093
97 -193.7093451962 0.281E-03 0.9313421199 0.0241055803 15246.3382
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.622200 GB ] [ VIRT MEM : 31.248005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37357.913844 s ] [ CPU TIME: 2664242.590393 s ] <<<<< ..
* Number of generators 1310714
.. >>>>> [ RES MEM : 27.622200 GB ] [ VIRT MEM : 31.248005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37357.917111 s ] [ CPU TIME: 2664242.822156 s ] <<<<< ..
* Number of selectors 1310714
* 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 0.8344771826657953
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.56552441
# PT2 -0.14375134 0.00028659
# rPT2 -0.14036831 0.00027984
#
# E+PT2 -193.70927575 0.00028659
# E+rPT2 -193.70589271 0.00027984
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 6.428579963759977E-003
E = -193.565524407436
Variance = 0.930577008807010
PT norm = 0.155245449399272
PT2 = -0.143751342736966
rPT2 = -0.140368305219502
E+PT2 = -193.709275750173 +/- 2.865884556212285E-004
E+rPT2 = -193.705892712656 +/- 2.798438960297904E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.445723869372
Vee = 219.568039410217
Vecp = 0.000000000000000E+000
T = 193.422144175554
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1525 -193.72863073
-0.1713 -193.72379777
-0.1998 -193.71974990
-0.2362 -193.72128148
-0.2834 -193.72144329
-0.3379 -193.72169376
-0.3929 -193.72405954
=========== ===================
* Number of unique beta determinants 281731
* Number of unique alpha determinants 280480
.. >>>>> [ RES MEM : 27.855385 GB ] [ VIRT MEM : 31.726898 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37841.158026 s ] [ CPU TIME: 2696817.224670 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) 4.611229822039604
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5655244177 0.006429 0.187E-02
2 -193.5749055504 0.007093 0.210E-03
3 -193.5752335837 0.007467 0.442E-04
4 -193.5753302349 0.007897 0.136E-04
5 -193.5753655586 0.008245 0.203E-05
6 -193.5753720411 0.008442 0.422E-06
7 -193.5753737142 0.008518 0.103E-06
8 -193.5753740059 0.008517 0.139E-07
9 -193.5753740464 0.008518 0.168E-08
10 -193.5753740517 0.008516 0.208E-09
11 -193.5753740525 0.008516 0.285E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 31.008263 GB ] [ VIRT MEM : 35.213757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43157.608839 s ] [ CPU TIME: 3054761.968165 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.430367 GB ] [ VIRT MEM : 32.282593 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43157.925293 s ] [ CPU TIME: 3054768.184885 s ] <<<<< ..
* Energy of state 1 -193.5753740524566
* S^2 of state 1 0.8515629183348101E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.366833 GB ] [ VIRT MEM : 31.006386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43208.983208 s ] [ CPU TIME: 3055545.418388 s ] <<<<< ..
* Number of generators 2621404
.. >>>>> [ RES MEM : 27.366833 GB ] [ VIRT MEM : 31.006386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43208.989342 s ] [ CPU TIME: 3055545.859173 s ] <<<<< ..
* Number of selectors 2621404
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -193.5753740524566
.. >>>>> [ RES MEM : 28.137043 GB ] [ VIRT MEM : 31.778378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43211.103794 s ] [ CPU TIME: 3055643.987317 s ] <<<<< ..
* Number of generators 2621404
.. >>>>> [ RES MEM : 28.137043 GB ] [ VIRT MEM : 31.778378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43211.109651 s ] [ CPU TIME: 3055644.143888 s ] <<<<< ..
* Number of selectors 2621404
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 3274208
* Number of fragmented tasks 29079
* Number of threads for PT2 72
* Memory (Gb) 51.08660614147782
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7115068489 0.340E-02 0.8965476943 0.0223879005 4278.5432
4 -193.7110652984 0.233E-02 0.8929581354 0.0223841226 5591.7274
7 -193.7113754292 0.134E-02 0.8929763756 0.0224599334 6071.9093
8 -193.7114087440 0.118E-02 0.8952232210 0.0224091155 6756.5642
9 -193.7116562948 0.107E-02 0.8955877006 0.0224779973 9390.4436
18 -193.7111887033 0.807E-03 0.8914782435 0.0224162834 9411.4353
19 -193.7109282517 0.790E-03 0.8897048682 0.0223804250 9760.4443
20 -193.7106537441 0.799E-03 0.8883482834 0.0223243202 10283.4544
22 -193.7103932489 0.759E-03 0.8872748800 0.0222677316 10467.4862
23 -193.7102294172 0.775E-03 0.8858480490 0.0222541914 10735.0240
24 -193.7102559227 0.742E-03 0.8857699205 0.0222590986 10871.4773
25 -193.7101272633 0.723E-03 0.8857168187 0.0222210239 11022.2802
26 -193.7102254236 0.702E-03 0.8867847628 0.0222261785 11235.8104
27 -193.7101143985 0.684E-03 0.8861417228 0.0222086027 11926.7305
28 -193.7104425840 0.738E-03 0.8881314055 0.0222655150 12242.4012
29 -193.7106494701 0.732E-03 0.8897313710 0.0222916061 12350.9433
30 -193.7106482993 0.707E-03 0.8891300361 0.0223064896 12896.9333
31 -193.7107758616 0.696E-03 0.8903158682 0.0223200774 12916.4745
32 -193.7109035029 0.686E-03 0.8913908413 0.0223373485 13572.9552
33 -193.7107928452 0.674E-03 0.8907393506 0.0223145917 13646.0609
34 -193.7107589975 0.643E-03 0.8905290329 0.0223109731 14483.4004
36 -193.7109245774 0.630E-03 0.8908225929 0.0223527937 14675.5891
37 -193.7111409435 0.650E-03 0.8921844406 0.0223896474 14810.2262
39 -193.7110992438 0.621E-03 0.8917232672 0.0223858113 15236.8623
40 -193.7110858070 0.605E-03 0.8917908733 0.0223809498 15440.8683
41 -193.7110404032 0.592E-03 0.8911601912 0.0223819426 15873.3263
42 -193.7109362509 0.587E-03 0.8905655011 0.0223631715 17167.6233
47 -193.7110640068 0.528E-03 0.8923968564 0.0223654643 17299.0303
48 -193.7111236363 0.521E-03 0.8926560086 0.0223801012 17452.6016
49 -193.7111475267 0.510E-03 0.8930941604 0.0223792702 17639.1093
50 -193.7111422093 0.500E-03 0.8931631727 0.0223786576 18269.3733
52 -193.7110598146 0.472E-03 0.8927919171 0.0223607192 18277.0504
53 -193.7109879463 0.468E-03 0.8923539528 0.0223482903 18369.2876
54 -193.7110423224 0.463E-03 0.8927050402 0.0223566592 18740.7111
55 -193.7110739170 0.455E-03 0.8931104595 0.0223570122 19172.6506
57 -193.7109988508 0.461E-03 0.8926961794 0.0223434328 19686.7484
60 -193.7110317845 0.441E-03 0.8925818754 0.0223559767 19747.6173
61 -193.7109015799 0.453E-03 0.8917432624 0.0223353289 19819.3192
62 -193.7109035948 0.445E-03 0.8920486917 0.0223286260 20174.2914
63 -193.7109627378 0.442E-03 0.8926090913 0.0223348800 20197.0193
64 -193.7109680760 0.415E-03 0.8927496143 0.0223348763 21663.2298
73 -193.7110183358 0.365E-03 0.8925270810 0.0223505468 21849.5612
74 -193.7110011263 0.361E-03 0.8925883628 0.0223444595 21856.2352
75 -193.7110407404 0.358E-03 0.8928035815 0.0223516885 21870.1642
76 -193.7110397682 0.353E-03 0.8928900488 0.0223495089 22140.6482
77 -193.7109806935 0.354E-03 0.8924830908 0.0223407613 22600.4263
78 -193.7109757204 0.349E-03 0.8924492480 0.0223403769 22899.6341
79 -193.7109533237 0.345E-03 0.8924093835 0.0223346738 23951.9918
86 -193.7109641877 0.328E-03 0.8923329075 0.0223414020 24009.6373
87 -193.7110178108 0.329E-03 0.8926304060 0.0223511982 24444.7254
88 -193.7110068221 0.325E-03 0.8926747261 0.0223479805 24975.8014
90 -193.7110948349 0.323E-03 0.8929724114 0.0223686865 25053.6504
91 -193.7111158490 0.321E-03 0.8932303521 0.0223699751 25347.9523
94 -193.7110602091 0.314E-03 0.8926551263 0.0223662387 26096.2003
101 -193.7109934264 0.294E-03 0.8919804359 0.0223593203 26173.2878
103 -193.7109600492 0.290E-03 0.8916759828 0.0223570847 26558.3993
104 -193.7109210630 0.289E-03 0.8915165014 0.0223487862 26931.0761
105 -193.7109057476 0.287E-03 0.8913373233 0.0223479292 27001.5223
106 -193.7108865960 0.285E-03 0.8912375401 0.0223438849 27438.6143
108 -193.7109090120 0.282E-03 0.8912779352 0.0223486892 27868.1514
112 -193.7109105150 0.274E-03 0.8913561465 0.0223468806 28503.6573
117 -193.7108312164 0.267E-03 0.8909123232 0.0223334102 29234.1394
118 -193.7108209112 0.265E-03 0.8908281887 0.0223320062 29247.1336
121 -193.7107529965 0.261E-03 0.8904782661 0.0223192437 29408.4079
123 -193.7106755034 0.265E-03 0.8900462625 0.0223055361 29592.0080
125 -193.7106384363 0.264E-03 0.8897429343 0.0223003863 29655.4968
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 35.854828 GB ] [ VIRT MEM : 39.407784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72877.894258 s ] [ CPU TIME: 5183359.788429 s ] <<<<< ..
* Number of generators 2621404
.. >>>>> [ RES MEM : 35.854828 GB ] [ VIRT MEM : 39.407784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 72877.900847 s ] [ CPU TIME: 5183360.261211 s ] <<<<< ..
* Number of selectors 2621404
* 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 0.8443047291384095
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.57537405
# PT2 -0.13526438 0.00026412
# rPT2 -0.13231374 0.00025836
#
# E+PT2 -193.71063844 0.00026412
# E+rPT2 -193.70768779 0.00025836
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 8.515629183348101E-003
E = -193.575374052457
Variance = 0.889742934324410
PT norm = 0.149333138779825
PT2 = -0.135264383872800
rPT2 = -0.132313736432552
E+PT2 = -193.710638436329 +/- 2.641232025706465E-004
E+rPT2 = -193.707687788889 +/- 2.583616382233891E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.450438622711
Vee = 219.547032690227
Vecp = 0.000000000000000E+000
T = 193.438016003862
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1404 -193.73717580
-0.1525 -193.73196802
-0.1713 -193.72667665
-0.1998 -193.72211518
-0.2362 -193.72248464
-0.2834 -193.72224089
-0.3379 -193.72225291
=========== ===================
* Number of unique beta determinants 509794
* Number of unique alpha determinants 515480
.. >>>>> [ RES MEM : 36.469040 GB ] [ VIRT MEM : 40.790939 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 74166.018089 s ] [ CPU TIME: 5268987.149442 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) 9.029108617454767
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5753740552 0.008516 0.152E-02
2 -193.5827749103 0.009296 0.159E-03
3 -193.5829851102 0.009428 0.253E-04
4 -193.5830398853 0.009572 0.429E-05
5 -193.5830539458 0.009712 0.960E-06
6 -193.5830568263 0.009809 0.179E-06
7 -193.5830574475 0.009864 0.403E-07
8 -193.5830575613 0.009901 0.874E-08
9 -193.5830575888 0.009929 0.147E-08
10 -193.5830575944 0.009939 0.208E-09
11 -193.5830575952 0.009942 0.309E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 41.926342 GB ] [ VIRT MEM : 46.957138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88458.996133 s ] [ CPU TIME: 6218848.210172 s ] <<<<< ..
.. >>>>> [ RES MEM : 36.613991 GB ] [ VIRT MEM : 40.939545 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88459.597082 s ] [ CPU TIME: 6218854.807913 s ] <<<<< ..
* Energy of state 1 -193.5830575951782
* S^2 of state 1 0.9941986912629614E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 35.638531 GB ] [ VIRT MEM : 39.438747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88562.729536 s ] [ CPU TIME: 6220341.815992 s ] <<<<< ..
* Number of generators 5242643
.. >>>>> [ RES MEM : 35.638531 GB ] [ VIRT MEM : 39.438747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88562.741293 s ] [ CPU TIME: 6220342.637212 s ] <<<<< ..
* Number of selectors 5242643
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.5830575951782
.. >>>>> [ RES MEM : 37.179905 GB ] [ VIRT MEM : 40.980259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88567.110784 s ] [ CPU TIME: 6220511.587774 s ] <<<<< ..
* Number of generators 5242643
.. >>>>> [ RES MEM : 37.179905 GB ] [ VIRT MEM : 40.980259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88567.121984 s ] [ CPU TIME: 6220511.598888 s ] <<<<< ..
* Number of selectors 5242643
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 6322826
* Number of fragmented tasks 30455
* Number of threads for PT2 72
* Memory (Gb) 102.1437946208194
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7139246823 0.317E-03 0.8705488470 0.0213840756 6103.2399
4 -193.7130288984 0.100E-02 0.8671386679 0.0211447509 6881.4312
5 -193.7137797363 0.109E-02 0.8715347006 0.0212710157 7965.8071
6 -193.7146637750 0.129E-02 0.8763493473 0.0214398148 8939.7478
7 -193.7141746955 0.119E-02 0.8708922211 0.0214112235 9115.9165
8 -193.7141578902 0.999E-03 0.8705970984 0.0214184263 10287.4700
9 -193.7132643413 0.127E-02 0.8652246505 0.0212557180 11061.5980
10 -193.7125377473 0.136E-02 0.8594619418 0.0211522672 11209.2860
11 -193.7122317539 0.121E-02 0.8579308977 0.0210884283 11525.1460
12 -193.7123627455 0.111E-02 0.8596353929 0.0210932831 12468.4449
13 -193.7121419162 0.104E-02 0.8588086080 0.0210428115 12698.0901
14 -193.7121180793 0.966E-03 0.8589334208 0.0210276756 13804.5439
15 -193.7122775903 0.913E-03 0.8596806821 0.0210585864 14283.0510
16 -193.7118583183 0.928E-03 0.8568747842 0.0209935209 15613.8011
19 -193.7119866968 0.762E-03 0.8578720562 0.0210024466 15991.8681
20 -193.7121781194 0.748E-03 0.8592402478 0.0210333948 17445.0635
23 -193.7122568400 0.694E-03 0.8587349621 0.0210648151 17446.1850
24 -193.7119747773 0.723E-03 0.8566346972 0.0210251899 18217.0898
25 -193.7118401089 0.706E-03 0.8560904685 0.0209956820 18604.2771
27 -193.7120173711 0.675E-03 0.8567964847 0.0210324668 19763.6800
28 -193.7118460345 0.672E-03 0.8556788454 0.0210039754 20500.9150
29 -193.7120705361 0.687E-03 0.8569298045 0.0210437229 21369.2680
30 -193.7120508750 0.664E-03 0.8569037903 0.0210370938 21460.2090
32 -193.7116677780 0.736E-03 0.8540384766 0.0209822540 22242.0408
33 -193.7119159699 0.765E-03 0.8560283526 0.0210122398 22699.5058
34 -193.7117818416 0.754E-03 0.8552585302 0.0209870318 23836.0889
35 -193.7119593508 0.754E-03 0.8563528735 0.0210163995 24050.9790
37 -193.7121287476 0.764E-03 0.8574470325 0.0210398200 24284.7670
39 -193.7122653973 0.750E-03 0.8582215851 0.0210668431 24640.3300
40 -193.7121651486 0.737E-03 0.8575782372 0.0210515699 25236.9408
41 -193.7122639842 0.726E-03 0.8581408947 0.0210674522 26242.0479
43 -193.7121603674 0.709E-03 0.8577306936 0.0210467290 28173.8640
47 -193.7119064830 0.688E-03 0.8563599346 0.0209985846 28499.8825
48 -193.7119568194 0.676E-03 0.8567950404 0.0210068653 28605.3320
49 -193.7119823078 0.662E-03 0.8571074369 0.0210064723 28669.1510
50 -193.7121220882 0.657E-03 0.8580156763 0.0210275759 29354.7130
51 -193.7121970171 0.649E-03 0.8587921270 0.0210342610 29741.4544
52 -193.7121432317 0.638E-03 0.8586256148 0.0210216535 29996.4720
53 -193.7120951976 0.628E-03 0.8580847042 0.0210178999 30272.2449
54 -193.7120817175 0.616E-03 0.8581675977 0.0210130004 30890.2006
56 -193.7120691876 0.636E-03 0.8575038547 0.0210246123 31079.0850
57 -193.7120005518 0.628E-03 0.8569878499 0.0210144494 31704.1252
58 -193.7119316068 0.621E-03 0.8567042591 0.0210007864 31744.5500
59 -193.7118914323 0.612E-03 0.8564401426 0.0209936058 32298.9890
61 -193.7118681604 0.597E-03 0.8563090810 0.0209898599 33435.1611
64 -193.7117185614 0.571E-03 0.8555193047 0.0209581842 33959.4690
69 -193.7115734352 0.549E-03 0.8543772539 0.0209399630 34662.9398
70 -193.7116281712 0.544E-03 0.8546617083 0.0209493177 34982.2970
71 -193.7116235026 0.536E-03 0.8545981456 0.0209493760 35215.0611
72 -193.7116067925 0.534E-03 0.8545357984 0.0209471372 35349.8381
74 -193.7115476296 0.522E-03 0.8542614659 0.0209361671 35671.6772
75 -193.7115462127 0.515E-03 0.8542751699 0.0209353335 37418.4400
80 -193.7114353855 0.491E-03 0.8533365723 0.0209214683 37840.3710
82 -193.7114903947 0.484E-03 0.8538463542 0.0209269603 38359.2610
84 -193.7114993559 0.472E-03 0.8538036659 0.0209294872 38368.8864
85 -193.7114441109 0.470E-03 0.8534512029 0.0209206442 38472.9786
86 -193.7114171863 0.465E-03 0.8532980387 0.0209156287 39251.1507
87 -193.7114215687 0.460E-03 0.8533629790 0.0209163675 39451.4647
88 -193.7114869735 0.459E-03 0.8537190167 0.0209289558 40286.1242
91 -193.7116184292 0.448E-03 0.8549242312 0.0209427268 40617.8100
93 -193.7116575700 0.439E-03 0.8552357184 0.0209479071 40948.8413
95 -193.7116660127 0.428E-03 0.8551967488 0.0209511373 41138.3140
96 -193.7117029881 0.425E-03 0.8554883873 0.0209559782 41737.2850
97 -193.7116669696 0.422E-03 0.8553322938 0.0209485082 41875.4910
98 -193.7117220014 0.422E-03 0.8555234068 0.0209604907 42195.3570
101 -193.7117003783 0.415E-03 0.8552597475 0.0209593681 42406.8235
102 -193.7117151839 0.412E-03 0.8553566286 0.0209618547 42498.4640
103 -193.7117199511 0.408E-03 0.8553602588 0.0209632333 43017.6989
104 -193.7116773631 0.406E-03 0.8550976707 0.0209562457 43273.9769
105 -193.7117302406 0.405E-03 0.8554503953 0.0209643872 43551.6790
106 -193.7117541420 0.403E-03 0.8555340806 0.0209697799 44278.7011
108 -193.7117846570 0.396E-03 0.8558083383 0.0209728302 45693.3508
116 -193.7115958336 0.381E-03 0.8543742457 0.0209460411 46315.0477
117 -193.7115795598 0.378E-03 0.8543402363 0.0209418946 46460.7270
120 -193.7116060555 0.370E-03 0.8545541571 0.0209447611 46943.0230
121 -193.7115274913 0.372E-03 0.8540795383 0.0209313642 47299.3558
123 -193.7115015086 0.367E-03 0.8538656725 0.0209284011 47516.6454
124 -193.7115356599 0.365E-03 0.8541622453 0.0209322706 47575.5871
125 -193.7115515783 0.363E-03 0.8542397200 0.0209351419 48787.0238
128 -193.7115509454 0.362E-03 0.8542337954 0.0209356808 49337.4050
129 -193.7116257386 0.367E-03 0.8547917428 0.0209467362 50044.1192
134 -193.7117247700 0.356E-03 0.8555521068 0.0209599289 50482.1960
136 -193.7117432089 0.353E-03 0.8557914348 0.0209613836 50728.7731
137 -193.7116884940 0.355E-03 0.8554596538 0.0209523612 50848.7212
138 -193.7116997525 0.352E-03 0.8555573575 0.0209535068 51069.5680
140 -193.7117280889 0.352E-03 0.8557764517 0.0209570769 51860.9118
143 -193.7116725982 0.347E-03 0.8554644742 0.0209470156 52342.5113
145 -193.7116401940 0.344E-03 0.8553235387 0.0209390814 54400.9453
150 -193.7115557139 0.338E-03 0.8547046546 0.0209269500 54965.2313
156 -193.7116028527 0.328E-03 0.8554081784 0.0209272731 55151.6571
157 -193.7116538687 0.329E-03 0.8557812835 0.0209345021 55578.1110
158 -193.7116502981 0.327E-03 0.8557878599 0.0209341078 55665.9682
159 -193.7116346656 0.326E-03 0.8556886422 0.0209317478 56229.0277
160 -193.7116168892 0.324E-03 0.8555024294 0.0209300536 56287.2061
161 -193.7116159362 0.322E-03 0.8554904877 0.0209298939 56952.9261
164 -193.7117170244 0.322E-03 0.8561796513 0.0209453604 57091.9820
165 -193.7116959224 0.321E-03 0.8560450018 0.0209419627 57158.3160
166 -193.7116994588 0.319E-03 0.8561229587 0.0209416820 57386.7311
167 -193.7116686845 0.319E-03 0.8559576151 0.0209363168 57568.5981
168 -193.7116415814 0.318E-03 0.8557640451 0.0209326534 58016.3810
169 -193.7116767137 0.318E-03 0.8560268168 0.0209374062 58410.8600
172 -193.7117146833 0.317E-03 0.8561338090 0.0209463193 58743.4033
174 -193.7116913475 0.314E-03 0.8560375205 0.0209423766 59118.6660
176 -193.7117545849 0.314E-03 0.8564203726 0.0209535107 59418.1690
177 -193.7117547293 0.312E-03 0.8564304118 0.0209532327 59858.5050
178 -193.7117602236 0.311E-03 0.8565487686 0.0209524197 59937.1639
179 -193.7117220654 0.311E-03 0.8563669939 0.0209455147 60190.3402
181 -193.7116983377 0.308E-03 0.8561921512 0.0209420033 60597.2594
182 -193.7117269413 0.309E-03 0.8563352621 0.0209479886 60824.0280
183 -193.7117152676 0.307E-03 0.8562706745 0.0209459112 61088.4150
187 -193.7117189349 0.301E-03 0.8563272602 0.0209458983 61686.5853
191 -193.7116795309 0.291E-03 0.8560212209 0.0209400511 61869.9400
192 -193.7116732740 0.290E-03 0.8559964216 0.0209389921 61886.8620
193 -193.7116790797 0.288E-03 0.8560841495 0.0209389732 62290.5742
194 -193.7116687451 0.287E-03 0.8560476356 0.0209367894 62818.1693
197 -193.7117055580 0.283E-03 0.8562698521 0.0209422893 62879.1482
198 -193.7117097986 0.282E-03 0.8563618814 0.0209416277 63580.4385
201 -193.7117184847 0.278E-03 0.8565449744 0.0209407871 63840.2480
203 -193.7117592446 0.273E-03 0.8568639766 0.0209469691 63920.1181
205 -193.7117810878 0.272E-03 0.8570355520 0.0209499901 64251.8958
206 -193.7117766494 0.270E-03 0.8570495932 0.0209488151 64583.7180
207 -193.7117574332 0.270E-03 0.8569518030 0.0209450702 64650.4990
210 -193.7117410956 0.268E-03 0.8567854018 0.0209433757 64738.1020
212 -193.7116992436 0.263E-03 0.8564853357 0.0209375428 65296.6843
215 -193.7116560006 0.260E-03 0.8561897045 0.0209303768 65580.5420
216 -193.7116634679 0.259E-03 0.8562375896 0.0209317657 65857.0131
217 -193.7116750774 0.258E-03 0.8563405045 0.0209329800 65918.4180
218 -193.7116885687 0.257E-03 0.8564125681 0.0209358869 66568.7202
219 -193.7116808400 0.256E-03 0.8563801034 0.0209345647 66831.8365
220 -193.7116957334 0.256E-03 0.8564585981 0.0209372562 66853.3594
224 -193.7116708007 0.250E-03 0.8563638303 0.0209309424 67326.5000
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 36.557331 GB ] [ VIRT MEM : 40.405201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155917.464871 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242643
.. >>>>> [ RES MEM : 36.557331 GB ] [ VIRT MEM : 40.405201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 155917.477001 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242643
* 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 0.8519976728183842
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.58305760
# PT2 -0.12861187 0.00024887
# rPT2 -0.12597513 0.00024376
#
# E+PT2 -193.71166947 0.00024887
# E+rPT2 -193.70903273 0.00024376
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 9.941986912629614E-003
E = -193.583057595178
Variance = 0.856343618923676
PT norm = 0.144674192467506
PT2 = -0.128611872770227
rPT2 = -0.125975134845641
E+PT2 = -193.711669467948 +/- 2.488651031124780E-004
E+rPT2 = -193.709032730024 +/- 2.437629920760037E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.456593318682
Vee = 219.530778059581
Vecp = 0.000000000000000E+000
T = 193.452741787758
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1323 -193.73576247
-0.1404 -193.73655580
-0.1525 -193.73325568
-0.1713 -193.72850035
-0.1998 -193.72389894
-0.2362 -193.72357659
-0.2834 -193.72303467
=========== ===================
* Number of unique beta determinants 950231
* Number of unique alpha determinants 869949
.. >>>>> [ RES MEM : 38.933125 GB ] [ VIRT MEM : 44.542698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 159176.483162 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) 17.73299276828766
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5830575967 0.009942 0.124E-02
2 -193.5890761706 0.011081 0.104E-03
3 -193.5892158765 0.011038 0.154E-04
4 -193.5892431465 0.010996 0.103E-05
5 -193.5892470123 0.010931 0.201E-06
6 -193.5892476228 0.010878 0.482E-07
7 -193.5892477669 0.010841 0.148E-07
8 -193.5892478069 0.010826 0.321E-08
9 -193.5892478160 0.010826 0.730E-09
10 -193.5892478184 0.010828 0.152E-09
11 -193.5892478189 0.010830 0.287E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 50.363117 GB ] [ VIRT MEM : 57.383018 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195028.002698 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 39.738220 GB ] [ VIRT MEM : 45.349800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195029.204377 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.5892478188823
* S^2 of state 1 0.1083019847051782E-01
* Saved determinants 10485760
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 38.133278 GB ] [ VIRT MEM : 42.563847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195245.257021 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484955
.. >>>>> [ RES MEM : 38.133278 GB ] [ VIRT MEM : 42.563847 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195245.280056 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484955
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5892478188823
.. >>>>> [ RES MEM : 41.257523 GB ] [ VIRT MEM : 45.688866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195254.428061 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10484955
.. >>>>> [ RES MEM : 41.257523 GB ] [ VIRT MEM : 45.688866 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195254.450081 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10484955
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 11749581
* Number of fragmented tasks 30778
* Number of threads for PT2 72
* Memory (Gb) 204.2430521206930
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7113363101 0.168E-02 0.8252617217 0.0195505824 8411.1225
4 -193.7119923422 0.134E-02 0.8286520256 0.0196776025 9701.3231
5 -193.7132948971 0.177E-02 0.8396790475 0.0198309617 11095.7702
6 -193.7132818742 0.145E-02 0.8388214332 0.0198497521 12490.9401
7 -193.7126647149 0.137E-02 0.8347604545 0.0197521187 13446.3202
8 -193.7120289259 0.136E-02 0.8287405076 0.0196858497 14904.7791
9 -193.7115898446 0.128E-02 0.8249449291 0.0196335517 16375.6862
10 -193.7110968106 0.125E-02 0.8211108804 0.0195739724 16635.2753
11 -193.7110097989 0.114E-02 0.8205902363 0.0195536368 17213.1233
12 -193.7112812233 0.107E-02 0.8226726329 0.0195818502 18074.2584
13 -193.7110432196 0.101E-02 0.8208870974 0.0195522814 19873.9011
15 -193.7116224711 0.901E-03 0.8246194774 0.0196472986 21388.6520
16 -193.7116348332 0.842E-03 0.8247827855 0.0196506965 21803.7092
17 -193.7116250776 0.790E-03 0.8250533154 0.0196425133 21873.8056
18 -193.7116478528 0.727E-03 0.8261363755 0.0196347969 22583.0963
19 -193.7114672350 0.711E-03 0.8246827204 0.0196148907 23877.6489
20 -193.7113866988 0.679E-03 0.8236615137 0.0196136495 24583.1675
21 -193.7117261054 0.731E-03 0.8258300890 0.0196695715 24954.5164
22 -193.7121751386 0.810E-03 0.8281161886 0.0197643959 25885.2563
23 -193.7122241125 0.775E-03 0.8283053698 0.0197757350 26283.6011
24 -193.7123084285 0.746E-03 0.8289899901 0.0197910434 27395.0292
25 -193.7123156431 0.715E-03 0.8287806019 0.0197980581 27757.5122
27 -193.7123547584 0.681E-03 0.8288814365 0.0198084571 29149.8781
28 -193.7123911237 0.657E-03 0.8288178499 0.0198218726 29893.1887
29 -193.7123899273 0.634E-03 0.8289804111 0.0198184128 31029.0082
30 -193.7121769496 0.649E-03 0.8275986310 0.0197820577 32010.7962
31 -193.7120739072 0.636E-03 0.8268889982 0.0197671598 32338.3512
32 -193.7120705868 0.600E-03 0.8269139832 0.0197629680 33546.9600
33 -193.7120752564 0.581E-03 0.8272094971 0.0197627878 34233.9421
34 -193.7119728484 0.573E-03 0.8264229220 0.0197513928 34929.2225
35 -193.7121064409 0.572E-03 0.8273527220 0.0197675367 35818.3302
36 -193.7120848408 0.556E-03 0.8270446846 0.0197700415 36142.2352
37 -193.7122339435 0.586E-03 0.8280983224 0.0197908740 36563.0525
38 -193.7123085337 0.575E-03 0.8286769087 0.0198011325 36801.4627
39 -193.7123465833 0.562E-03 0.8288326536 0.0198087650 37420.3263
40 -193.7123895285 0.549E-03 0.8292878126 0.0198133419 38016.2261
41 -193.7122514396 0.553E-03 0.8284845326 0.0197889352 39068.3563
42 -193.7123328709 0.540E-03 0.8289774299 0.0198033375 39874.1124
43 -193.7122946392 0.529E-03 0.8286710500 0.0197982093 40648.3234
44 -193.7123481895 0.519E-03 0.8291247494 0.0198032267 40827.8973
45 -193.7123509633 0.508E-03 0.8293005715 0.0198002842 41622.6313
47 -193.7122058922 0.503E-03 0.8282754003 0.0197798300 42700.5910
48 -193.7122282656 0.493E-03 0.8285147050 0.0197803030 43014.4921
49 -193.7122747300 0.485E-03 0.8287911844 0.0197869641 43617.0279
50 -193.7122659978 0.473E-03 0.8287379849 0.0197844025 44536.4741
51 -193.7122791474 0.464E-03 0.8289535491 0.0197849683 44690.6751
52 -193.7123308366 0.457E-03 0.8290655663 0.0197969727 45386.4441
53 -193.7122462407 0.457E-03 0.8285149386 0.0197839761 45415.7453
54 -193.7122882518 0.450E-03 0.8287814595 0.0197899556 46192.8588
55 -193.7122274360 0.452E-03 0.8282430534 0.0197847800 46694.0710
56 -193.7123361992 0.457E-03 0.8290345652 0.0198007952 47103.3896
57 -193.7124086673 0.455E-03 0.8295408658 0.0198125675 47555.3299
59 -193.7123155773 0.449E-03 0.8288163658 0.0197991348 49701.6332
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