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CBD/CBD_CIPSI/autoisomerization/D2h/AVTZ/CBD_D2h_CASPT2.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 05/03/2021 10:32:04
===============
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 : CBD_D2h_CASPT2
Task server running : tcp://172.28.0.48:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001947 s ] [ CPU TIME: 0.214539 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019272 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.013038 s ] [ CPU TIME: 0.878282 s ] <<<<< ..
* N_int 5
MO map initialized: 730632651
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.024764 s ] [ CPU TIME: 1.589629 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026133 s ] [ CPU TIME: 1.672116 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034481 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047733 s ] [ CPU TIME: 2.968048 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034542 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050851 s ] [ CPU TIME: 3.166297 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034573 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.070061 s ] [ CPU TIME: 4.312341 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034695 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.087231 s ] [ CPU TIME: 5.346150 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.091224 s ] [ CPU TIME: 5.608365 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034958 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.092050 s ] [ CPU TIME: 5.665782 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036438 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.246875 s ] [ CPU TIME: 15.100469 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036598 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.249546 s ] [ CPU TIME: 15.272783 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036621 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.252445 s ] [ CPU TIME: 15.460800 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036625 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.254753 s ] [ CPU TIME: 15.609850 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 -0.676938 -0.782757
C 6.000000 0.000000 -0.676938 0.782757
C 6.000000 0.000000 0.676938 0.782757
C 6.000000 0.000000 0.676938 -0.782757
H 1.000000 0.000000 -1.437981 -1.544163
H 1.000000 0.000000 -1.437981 1.544163
H 1.000000 0.000000 1.437981 1.544163
H 1.000000 0.000000 1.437981 -1.544163
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 8071.41983795166 MB
Number of AO integrals : 649613741
cpu time : 5344.35669100000 s
wall time : 97.8989329338074 s ( x 54.5905509982779 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.649296 GB ] [ VIRT MEM : 13.492695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.176139 s ] [ CPU TIME: 5353.237952 s ] <<<<< ..
Buffers : 527.9827 MB / core
4.687500 % in 50.4751808643341 s 4833.80018615723 MB
5.000000 % in 116.447772979736 s 7776.29520797729 MB
50.31250 % in 156.118108987808 s 7815.14803314209 MB
64.06250 % in 196.492562770844 s 7755.00738525391 MB
79.37500 % in 270.332263946533 s 7738.19353485107 MB
Molecular integrals provided:
Size of MO map 7688.04491424561 MB
Number of MO integrals: 397526595
cpu time : 19799.4009720000 s
wall time : 299.174896955490 s ( x 66.1800210294571 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.169220 s ] [ CPU TIME: 25149.610944 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.171057 s ] [ CPU TIME: 25149.729722 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.201962 s ] [ CPU TIME: 25151.732961 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.843098 GB ] [ VIRT MEM : 22.701714 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.202583 s ] [ CPU TIME: 25151.772826 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 15.850628 GB ] [ VIRT MEM : 22.709171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.251450 s ] [ CPU TIME: 25154.941460 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.850765 GB ] [ VIRT MEM : 22.709354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.304952 s ] [ CPU TIME: 25158.391801 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 15.850765 GB ] [ VIRT MEM : 22.709354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.305596 s ] [ CPU TIME: 25158.433720 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.850765 GB ] [ VIRT MEM : 22.716812 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.307215 s ] [ CPU TIME: 25158.538586 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.311572 s ] [ CPU TIME: 25158.810699 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.312181 s ] [ CPU TIME: 25158.851524 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.313852 s ] [ CPU TIME: 25158.960212 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 15.870129 GB ] [ VIRT MEM : 22.740273 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397.314465 s ] [ CPU TIME: 25159.000681 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 18.058334 GB ] [ VIRT MEM : 24.928757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.953542 s ] [ CPU TIME: 25242.240897 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 18.058334 GB ] [ VIRT MEM : 24.928757 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 412.981437 s ] [ CPU TIME: 25242.241928 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 18.060295 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.030251 s ] [ CPU TIME: 25244.418793 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 18.060295 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.031605 s ] [ CPU TIME: 25244.511227 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.057485 s ] [ CPU TIME: 25246.251064 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.070721 s ] [ CPU TIME: 25247.162689 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.157898 s ] [ CPU TIME: 25253.238142 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.158470 s ] [ CPU TIME: 25253.278885 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.176842 s ] [ CPU TIME: 25254.543295 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.178127 s ] [ CPU TIME: 25254.632196 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.178371 s ] [ CPU TIME: 25254.649629 s ] <<<<< ..
* Nuclear repulsion energy 98.52346980695194
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 18.060474 GB ] [ VIRT MEM : 24.994976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.179312 s ] [ CPU TIME: 25254.714167 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.006344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.189587 s ] [ CPU TIME: 25255.428515 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.006344 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.190158 s ] [ CPU TIME: 25255.469245 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.191107 s ] [ CPU TIME: 25255.526029 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.192650 s ] [ CPU TIME: 25255.630984 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.070194 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.208323 s ] [ CPU TIME: 25256.694731 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.070427 GB ] [ VIRT MEM : 25.013802 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.208938 s ] [ CPU TIME: 25256.737242 s ] <<<<< ..
* Energy of state 1 -153.6954003681756
* 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 : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.263748 s ] [ CPU TIME: 25260.455180 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.264353 s ] [ CPU TIME: 25260.497081 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.266306 s ] [ CPU TIME: 25260.631044 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.266674 s ] [ CPU TIME: 25260.656552 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 18.070568 GB ] [ VIRT MEM : 25.029053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.266920 s ] [ CPU TIME: 25260.673659 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6954003681756
* Estimated memory/thread (Gb) 0.2831220626831055E-06
* Number of virtual MOs 0
* Number of active MOs 272
Active MOs:
5 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
233 234 235 236 237 238
239 240 241 242 243 244
245 246 247 248 249 250
251 252 253 254 255 256
257 258 259 260 261 262
263 264 265 266 267 268
269 270 271 272 273 274
275 276
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 18.072163 GB ] [ VIRT MEM : 25.048473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 413.324395 s ] [ CPU TIME: 25263.884042 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 18.072475 GB ] [ VIRT MEM : 25.048477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.733889 s ] [ CPU TIME: 25295.616110 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.072475 GB ] [ VIRT MEM : 25.048477 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.852489 s ] [ CPU TIME: 25303.854949 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 8
* 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 : 18.072575 GB ] [ VIRT MEM : 25.048481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.937448 s ] [ CPU TIME: 25309.692862 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1190760399673092E-10
Summary at N_det = 8
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69540037
# PT2 -0.74270369 0.00000000
# rPT2 -0.55613693 0.00000000
#
# E+PT2 -154.43810406 0.00000000
# E+rPT2 -154.25153730 0.00000000
# ============ =============================
N_det = 8
N_states = 1
N_sop = 3
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.695400368176
Variance = 2.44215180345016
PT norm = 0.579196962653086
PT2 = -0.742703693644087
rPT2 = -0.556136927212505
E+PT2 = -154.438104061820 +/- 0.000000000000000E+000
E+rPT2 = -154.251537295388 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 18.072575 GB ] [ VIRT MEM : 25.048481 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 429.938724 s ] [ CPU TIME: 25309.782040 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 = 98.5234698069519
Ven = -554.607666348949
Vee = 149.041438584227
Vecp = 0.000000000000000E+000
T = 153.347357589595
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.150982 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.008298 s ] [ CPU TIME: 25314.552390 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.150982 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.011242 s ] [ CPU TIME: 25314.747643 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 18.150982 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.033374 s ] [ CPU TIME: 25316.265643 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 18.151218 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.068909 s ] [ CPU TIME: 25318.701962 s ] <<<<< ..
* Energy of state 1 -153.7061598164585
* S^2 of state 1 0.6803728092304927E-26
* Saved determinants 8
--------------------------------------------------------------------------------
* 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 : 18.151394 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.125750 s ] [ CPU TIME: 25322.579321 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 18.151394 GB ] [ VIRT MEM : 25.138412 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.126027 s ] [ CPU TIME: 25322.599506 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7061598164585
.. >>>>> [ RES MEM : 18.159447 GB ] [ VIRT MEM : 25.145870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.136913 s ] [ CPU TIME: 25323.347714 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 18.159447 GB ] [ VIRT MEM : 25.145870 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 430.137183 s ] [ CPU TIME: 25323.367092 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 8
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4109118193387985E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3566066315 0.866E-01 2.3417104677 0.2597974116 5.5228
7 -154.4295288154 0.00 2.4238228320 0.3154343826 5.5229
========== ================= =========== =============== =============== =================
n_d = 8
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.168644 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.692471 s ] [ CPU TIME: 25381.716779 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 18.168644 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.692732 s ] [ CPU TIME: 25381.735165 s ] <<<<< ..
* Number of selectors 8
* 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 0.1919039914092590E-01
Summary at N_det = 8
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70615982
# PT2 -0.72336900 0.00000000
# rPT2 -0.54990884 0.00000000
#
# E+PT2 -154.42952882 0.00000000
# E+rPT2 -154.25606866 0.00000000
# ============ =============================
N_det = 8
N_states = 1
N_sop = 3
* State 1
< S^2 > = 6.803728092304927E-027
E = -153.706159816458
Variance = 2.42382283204914
PT norm = 0.561635453468449
PT2 = -0.723368998959745
rPT2 = -0.549908842685099
E+PT2 = -154.429528815418 +/- 0.000000000000000E+000
E+rPT2 = -154.256068659144 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.523001046826
Vee = 148.953263149376
Vecp = 0.000000000000000E+000
T = 153.340108274040
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5561 -154.65616551
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 18.168793 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.783418 s ] [ CPU TIME: 25387.852925 s ] <<<<< ..
* Energy of state 1 -153.7189250899388
* S^2 of state 1 0.1082340902860756E-17
* Saved determinants 18
--------------------------------------------------------------------------------
* Number of unique beta determinants 9
* Number of unique alpha determinants 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.878275 s ] [ CPU TIME: 25394.319953 s ] <<<<< ..
* Number of generators 18
.. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.878577 s ] [ CPU TIME: 25394.341043 s ] <<<<< ..
* Number of selectors 18
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7189250899388
.. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.883068 s ] [ CPU TIME: 25394.654852 s ] <<<<< ..
* Number of generators 18
.. >>>>> [ RES MEM : 18.168976 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 435.883397 s ] [ CPU TIME: 25394.678602 s ] <<<<< ..
* Number of selectors 18
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 18
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4132912628352642E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3254228236 0.113 2.2682031747 0.2269492042 5.9074
17 -154.4181437910 0.00 2.4011159789 0.2860193278 6.6106
========== ================= =========== =============== =============== =================
n_d = 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.169395 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.582485 s ] [ CPU TIME: 25512.928739 s ] <<<<< ..
* Number of generators 18
.. >>>>> [ RES MEM : 18.169395 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.582738 s ] [ CPU TIME: 25512.946912 s ] <<<<< ..
* Number of selectors 18
* 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 0.4147280366835934E-01
Summary at N_det = 18
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71892509
# PT2 -0.69921870 0.00000000
# rPT2 -0.54370777 0.00000000
#
# E+PT2 -154.41814379 0.00000000
# E+rPT2 -154.26263286 0.00000000
# ============ =============================
N_det = 18
N_states = 1
N_sop = 7
* State 1
< S^2 > = 1.082340902860756E-018
E = -153.718925089939
Variance = 2.40111597887024
PT norm = 0.534807748464763
PT2 = -0.699218701039594
rPT2 = -0.543707770104818
E+PT2 = -154.418143790978 +/- 0.000000000000000E+000
E+rPT2 = -154.262632860044 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.439661508118
Vee = 148.863330600681
Vecp = 0.000000000000000E+000
T = 153.333936010546
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5499 -154.83817959
-0.5561 -154.74759449
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 18.169910 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.685141 s ] [ CPU TIME: 25520.144157 s ] <<<<< ..
* Energy of state 1 -153.7331498307206
* S^2 of state 1 -0.6803364689644962E-19
* Saved determinants 42
--------------------------------------------------------------------------------
* Number of unique beta determinants 16
* Number of unique alpha determinants 16
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.783646 s ] [ CPU TIME: 25527.050673 s ] <<<<< ..
* Number of generators 42
.. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.783929 s ] [ CPU TIME: 25527.071713 s ] <<<<< ..
* Number of selectors 42
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7331498307206
.. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.788404 s ] [ CPU TIME: 25527.392177 s ] <<<<< ..
* Number of generators 42
.. >>>>> [ RES MEM : 18.170052 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.788707 s ] [ CPU TIME: 25527.414328 s ] <<<<< ..
* Number of selectors 42
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 42
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4190019272267818E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3171837975 0.114 2.2390833415 0.2082207597 9.3605
41 -154.4065362791 0.00 2.3767099727 0.2601844735 9.3611
========== ================= =========== =============== =============== =================
n_d = 42
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.170540 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.174813 s ] [ CPU TIME: 25807.127215 s ] <<<<< ..
* Number of generators 42
.. >>>>> [ RES MEM : 18.170540 GB ] [ VIRT MEM : 25.152615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.175098 s ] [ CPU TIME: 25807.146323 s ] <<<<< ..
* Number of selectors 42
* 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 0.6598346099961409E-01
Summary at N_det = 42
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.73314983
# PT2 -0.67338645 0.00000000
# rPT2 -0.53435546 0.00000000
#
# E+PT2 -154.40653628 0.00000000
# E+rPT2 -154.26750529 0.00000000
# ============ =============================
N_det = 42
N_states = 1
N_sop = 16
* State 1
< S^2 > = -6.803364689644962E-020
E = -153.733149830721
Variance = 2.37670997273205
PT norm = 0.510082810407059
PT2 = -0.673386448406914
rPT2 = -0.534355455555823
E+PT2 = -154.406536279128 +/- 0.000000000000000E+000
E+rPT2 = -154.267505286276 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.440890706311
Vee = 148.837703688825
Vecp = 0.000000000000000E+000
T = 153.346567379813
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5437 -154.54589707
-0.5499 -154.65177377
-0.5561 -154.66971528
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 18.171135 GB ] [ VIRT MEM : 25.157192 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.235414 s ] [ CPU TIME: 25810.999947 s ] <<<<< ..
* Energy of state 1 -153.7440432396804
* S^2 of state 1 0.1884697834099436E-17
* Saved determinants 85
--------------------------------------------------------------------------------
* 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 : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.305944 s ] [ CPU TIME: 25815.602579 s ] <<<<< ..
* Number of generators 85
.. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.306228 s ] [ CPU TIME: 25815.622290 s ] <<<<< ..
* Number of selectors 85
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7440432396804
.. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.311150 s ] [ CPU TIME: 25815.950705 s ] <<<<< ..
* Number of generators 85
.. >>>>> [ RES MEM : 18.171398 GB ] [ VIRT MEM : 25.157375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 452.311431 s ] [ CPU TIME: 25815.969908 s ] <<<<< ..
* Number of selectors 85
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 85
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4292335342615843E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3103800788 0.115 2.2195982360 0.1953996539 12.7344
82 -154.3983817032 0.00 2.3581757805 0.2437179646 13.7531
========== ================= =========== =============== =============== =================
n_d = 85
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.179569 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.097475 s ] [ CPU TIME: 26546.323313 s ] <<<<< ..
* Number of generators 85
.. >>>>> [ RES MEM : 18.179569 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.097868 s ] [ CPU TIME: 26546.347249 s ] <<<<< ..
* Number of selectors 85
* 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 0.8463196146870035E-01
Summary at N_det = 85
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74404324
# PT2 -0.65433846 0.00000000
# rPT2 -0.52611483 0.00000000
#
# E+PT2 -154.39838170 0.00000000
# E+rPT2 -154.27015807 0.00000000
# ============ =============================
N_det = 85
N_states = 1
N_sop = 32
* State 1
< S^2 > = 1.884697834099436E-018
E = -153.744043239680
Variance = 2.35817578052935
PT norm = 0.493677996894560
PT2 = -0.654338463512692
rPT2 = -0.526114828383749
E+PT2 = -154.398381703193 +/- 0.000000000000000E+000
E+rPT2 = -154.270158068064 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.501165249038
Vee = 148.863214099278
Vecp = 0.000000000000000E+000
T = 153.370438103127
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5344 -154.43952234
-0.5437 -154.49660432
-0.5499 -154.57357311
-0.5561 -154.60531641
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 18.180344 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.168349 s ] [ CPU TIME: 26550.691120 s ] <<<<< ..
* Energy of state 1 -153.7538226687669
* S^2 of state 1 0.7103844378614612E-18
* Saved determinants 171
--------------------------------------------------------------------------------
* Number of unique beta determinants 62
* Number of unique alpha determinants 62
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.273042 s ] [ CPU TIME: 26557.393447 s ] <<<<< ..
* Number of generators 171
.. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.273325 s ] [ CPU TIME: 26557.412718 s ] <<<<< ..
* Number of selectors 171
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7538226687669
.. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.278657 s ] [ CPU TIME: 26557.763241 s ] <<<<< ..
* Number of generators 171
.. >>>>> [ RES MEM : 18.180424 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 466.278934 s ] [ CPU TIME: 26557.782146 s ] <<<<< ..
* Number of selectors 171
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 171
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4496967483311892E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2918685880 0.130 2.1684564711 0.1815080061 17.5235
80 -154.3831429523 0.788E-02 2.3170153430 0.2283099703 18.7218
124 -154.3899083338 0.520E-02 2.3246104287 0.2324231239 20.1226
132 -154.3907949337 0.489E-02 2.3252443832 0.2330080692 21.7629
148 -154.3908697319 0.457E-02 2.3251593154 0.2330709200 22.7985
166 -154.3922150424 0.00 2.3383479758 0.2323441072 23.4609
========== ================= =========== =============== =============== =================
n_d = 171
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.181061 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.766051 s ] [ CPU TIME: 28039.496643 s ] <<<<< ..
* Number of generators 171
.. >>>>> [ RES MEM : 18.181061 GB ] [ VIRT MEM : 25.164642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.766292 s ] [ CPU TIME: 28039.512113 s ] <<<<< ..
* Number of selectors 171
* 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 0.1013478573810731
Summary at N_det = 171
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.75382267
# PT2 -0.63839237 0.00000000
# rPT2 -0.51803094 0.00000000
#
# E+PT2 -154.39221504 0.00000000
# E+rPT2 -154.27185361 0.00000000
# ============ =============================
N_det = 171
N_states = 1
N_sop = 58
* State 1
< S^2 > = 7.103844378614612E-019
E = -153.753822668767
Variance = 2.33834797580729
PT norm = 0.482020857602802
PT2 = -0.638392373598464
rPT2 = -0.518030937858361
E+PT2 = -154.392215042365 +/- 0.000000000000000E+000
E+rPT2 = -154.271853606625 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.558034554377
Vee = 148.886158548814
Vecp = 0.000000000000000E+000
T = 153.394583529844
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5261 -154.38050691
-0.5344 -154.41008721
-0.5437 -154.45798000
-0.5499 -154.51979857
-0.5561 -154.55399841
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 489.943886 s ] [ CPU TIME: 28051.035992 s ] <<<<< ..
* Energy of state 1 -153.7652160935549
* S^2 of state 1 0.6197225637254168E-18
* Saved determinants 346
--------------------------------------------------------------------------------
* Number of unique beta determinants 128
* Number of unique alpha determinants 128
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 490.056804 s ] [ CPU TIME: 28058.296810 s ] <<<<< ..
* Number of generators 346
.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 490.057092 s ] [ CPU TIME: 28058.317349 s ] <<<<< ..
* Number of selectors 346
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7652160935549
.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 490.062739 s ] [ CPU TIME: 28058.699864 s ] <<<<< ..
* Number of generators 346
.. >>>>> [ RES MEM : 18.245773 GB ] [ VIRT MEM : 25.246754 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 490.063022 s ] [ CPU TIME: 28058.719587 s ] <<<<< ..
* Number of selectors 346
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 346
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4913370095193386E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3173518274 0.942E-01 2.1906951043 0.1852059511 25.7484
155 -154.3872527140 0.403E-02 2.3060164170 0.2229970311 26.8114
165 -154.3879617308 0.379E-02 2.3060788665 0.2235065247 28.1083
182 -154.3879789141 0.350E-02 2.3071206693 0.2233504320 29.2652
189 -154.3883853058 0.338E-02 2.3071179347 0.2236487003 30.6262
199 -154.3871008065 0.343E-02 2.3069990626 0.2226915033 31.6862
202 -154.3872768068 0.338E-02 2.3069997720 0.2228208920 34.1912
219 -154.3868460964 0.325E-02 2.3068525708 0.2225018003 36.2571
255 -154.3881312527 0.283E-02 2.3106791740 0.2229908500 38.1711
265 -154.3874546081 0.283E-02 2.3108341454 0.2224424997 39.7531
269 -154.3876241747 0.279E-02 2.3115985186 0.2224694356 40.8465
287 -154.3873098993 0.270E-02 2.3117639635 0.2222372062 43.0120
315 -154.3857614220 0.279E-02 2.3109425682 0.2212113345 44.1060
329 -154.3863215645 0.267E-02 2.3114478124 0.2215581243 45.2703
340 -154.3878788691 0.00 2.3158676260 0.2222090406 45.8030
========== ================= =========== =============== =============== =================
n_d = 346
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.248070 GB ] [ VIRT MEM : 25.247005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.896504 s ] [ CPU TIME: 31152.346043 s ] <<<<< ..
* Number of generators 346
.. >>>>> [ RES MEM : 18.248070 GB ] [ VIRT MEM : 25.247005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 535.896877 s ] [ CPU TIME: 31152.369872 s ] <<<<< ..
* Number of selectors 346
* 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 0.1205230967219907
Summary at N_det = 346
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.76521609
# PT2 -0.62266278 0.00000000
# rPT2 -0.50945686 0.00000000
#
# E+PT2 -154.38787887 0.00000000
# E+rPT2 -154.27467295 0.00000000
# ============ =============================
N_det = 346
N_states = 1
N_sop = 102
* State 1
< S^2 > = 6.197225637254168E-019
E = -153.765216093555
Variance = 2.31586762597062
PT norm = 0.471390539390702
PT2 = -0.622662775528519
rPT2 = -0.509456856258452
E+PT2 = -154.387878869083 +/- 0.000000000000000E+000
E+rPT2 = -154.274672949813 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.617112065721
Vee = 148.903548787840
Vecp = 0.000000000000000E+000
T = 153.424877377374
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5180 -154.44219337
-0.5261 -154.41289017
-0.5344 -154.41743491
-0.5437 -154.44648586
-0.5499 -154.49280522
-0.5561 -154.52315286
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 18.479893 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.370657 s ] [ CPU TIME: 31184.295462 s ] <<<<< ..
* Energy of state 1 -153.7804837804317
* S^2 of state 1 -0.1946282669218005E-17
* Saved determinants 698
--------------------------------------------------------------------------------
* Number of unique beta determinants 239
* Number of unique alpha determinants 239
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.479893 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.561592 s ] [ CPU TIME: 31196.677119 s ] <<<<< ..
* Number of generators 698
.. >>>>> [ RES MEM : 18.479893 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.561876 s ] [ CPU TIME: 31196.698247 s ] <<<<< ..
* Number of selectors 698
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7804837804317
.. >>>>> [ RES MEM : 18.480145 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.567765 s ] [ CPU TIME: 31197.102626 s ] <<<<< ..
* Number of generators 698
.. >>>>> [ RES MEM : 18.480145 GB ] [ VIRT MEM : 25.460735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.568042 s ] [ CPU TIME: 31197.122275 s ] <<<<< ..
* Number of selectors 698
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 698
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5750934205949307E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2847187488 0.123 2.1112127938 0.1621022822 47.1683
291 -154.3815313120 0.264E-02 2.2815240901 0.2082671965 48.2274
296 -154.3801277847 0.281E-02 2.2798997596 0.2074850609 49.4195
320 -154.3810130257 0.262E-02 2.2819336444 0.2078565439 50.6093
322 -154.3810779423 0.261E-02 2.2818583344 0.2079106609 51.6653
349 -154.3819084816 0.242E-02 2.2852766822 0.2081235350 53.1543
353 -154.3820167663 0.239E-02 2.2851014081 0.2082192386 54.2185
365 -154.3809770311 0.250E-02 2.2836563772 0.2077040150 55.4516
379 -154.3809379799 0.243E-02 2.2843190345 0.2075964714 57.1253
389 -154.3812085872 0.237E-02 2.2839460193 0.2078271374 58.6501
401 -154.3808346452 0.234E-02 2.2833658711 0.2076075586 59.6973
408 -154.3806183544 0.233E-02 2.2834134425 0.2074704023 61.6590
425 -154.3810257670 0.225E-02 2.2842859703 0.2076523108 62.8017
442 -154.3814541561 0.216E-02 2.2847434988 0.2078960076 64.5322
443 -154.3814767530 0.216E-02 2.2847097860 0.2079155863 66.4843
467 -154.3815034278 0.211E-02 2.2843838824 0.2079698047 68.1386
474 -154.3815019056 0.208E-02 2.2842622367 0.2079693960 69.4373
475 -154.3815228797 0.208E-02 2.2842318083 0.2079875012 70.9375
495 -154.3815515376 0.201E-02 2.2839862149 0.2080190354 72.3243
511 -154.3814040203 0.197E-02 2.2832239145 0.2079743931 73.5833
525 -154.3814607468 0.194E-02 2.2833521378 0.2079938760 75.9695
551 -154.3809607650 0.194E-02 2.2831925273 0.2076606557 81.1225
591 -154.3805248602 0.189E-02 2.2818513866 0.2074773798 83.0531
597 -154.3806922912 0.187E-02 2.2822379456 0.2075514969 84.3213
614 -154.3809905475 0.182E-02 2.2818938145 0.2078011776 85.3880
616 -154.3810802649 0.182E-02 2.2823465116 0.2078129184 86.5634
636 -154.3812299522 0.176E-02 2.2825050547 0.2078904964 87.5849
654 -154.3812345880 0.173E-02 2.2822896509 0.2079040390 88.8023
670 -154.3814788869 0.169E-02 2.2819915993 0.2081109724 89.8974
689 -154.3826205744 0.00 2.2863632627 0.2085270672 90.6936
========== ================= =========== =============== =============== =================
n_d = 698
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.200413 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.290124 s ] [ CPU TIME: 37528.522033 s ] <<<<< ..
* Number of generators 698
.. >>>>> [ RES MEM : 18.200413 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.290470 s ] [ CPU TIME: 37528.543394 s ] <<<<< ..
* Number of selectors 698
* 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 0.1458597034153733
Summary at N_det = 698
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.78048378
# PT2 -0.60213679 0.00000000
# rPT2 -0.49824022 0.00000000
#
# E+PT2 -154.38262057 0.00000000
# E+rPT2 -154.27872400 0.00000000
# ============ =============================
N_det = 698
N_states = 1
N_sop = 196
* State 1
< S^2 > = -1.946282669218005E-018
E = -153.780483780432
Variance = 2.28636326266124
PT norm = 0.456647640043729
PT2 = -0.602136794017784
rPT2 = -0.498240221821451
E+PT2 = -154.382620574449 +/- 0.000000000000000E+000
E+rPT2 = -154.278724002253 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.722659154147
Vee = 148.957134691649
Vecp = 0.000000000000000E+000
T = 153.461570875114
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5095 -154.45867078
-0.5180 -154.45199433
-0.5261 -154.43374314
-0.5344 -154.43021772
-0.5437 -154.44563359
-0.5499 -154.47815524
-0.5561 -154.50274201
=========== ===================
* Number of unique alpha determinants 450
* Number of unique beta determinants 450
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 18.201031 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.391873 s ] [ CPU TIME: 37535.112490 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.201252 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.392752 s ] [ CPU TIME: 37535.172567 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.201252 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.393354 s ] [ CPU TIME: 37535.213344 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.201252 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.393653 s ] [ CPU TIME: 37535.233460 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1399
* Number of threads for diagonalization 72
* Memory(Gb) 0.4035111516714096E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7804898709 0.000005 0.127E-01
2 -153.8014462606 0.000003 0.651E-03
3 -153.8016705359 0.000001 0.949E-04
4 -153.8017095081 0.000001 0.753E-05
5 -153.8017156515 0.000000 0.548E-06
6 -153.8017164213 0.000000 0.464E-07
7 -153.8017164847 0.000000 0.187E-08
8 -153.8017164871 0.000000 0.105E-09
9 -153.8017164872 0.000000 0.597E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.201717 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.580189 s ] [ CPU TIME: 37547.885497 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.201717 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.580673 s ] [ CPU TIME: 37547.918725 s ] <<<<< ..
* Energy of state 1 -153.8017164871811
* S^2 of state 1 0.1326597201411396E-10
* Saved determinants 1399
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.693340 s ] [ CPU TIME: 37553.449306 s ] <<<<< ..
* Number of generators 1399
.. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.693644 s ] [ CPU TIME: 37553.470492 s ] <<<<< ..
* Number of selectors 1399
* Number of comb teeth 38
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8017164871811
.. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.708224 s ] [ CPU TIME: 37554.469717 s ] <<<<< ..
* Number of generators 1399
.. >>>>> [ RES MEM : 18.201778 GB ] [ VIRT MEM : 25.175800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 627.708502 s ] [ CPU TIME: 37554.489646 s ] <<<<< ..
* Number of selectors 1399
* Number of comb teeth 38
* pt2_n_tasks_max 1
* Number of tasks 1399
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7419034365564585E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3767015562 0.921E-04 2.2468714571 0.1915580421 90.2873
25 -154.3762729656 0.482E-04 2.2444409948 0.1914711538 92.2468
28 -154.3763219311 0.522E-04 2.2446515733 0.1914840571 95.3518
30 -154.3763070492 0.534E-04 2.2446032709 0.1914796328 96.4826
========== ================= =========== =============== =============== =================
n_d = 1399
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.200367 GB ] [ VIRT MEM : 25.172165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.500752 s ] [ CPU TIME: 44301.119492 s ] <<<<< ..
* Number of generators 1399
.. >>>>> [ RES MEM : 18.200367 GB ] [ VIRT MEM : 25.172165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.501037 s ] [ CPU TIME: 44301.138500 s ] <<<<< ..
* Number of selectors 1399
* Number of comb teeth 38
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1806359387757115
Summary at N_det = 1399
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.80171649
# PT2 -0.57459056 0.00005338
# rPT2 -0.48224959 0.00004480
#
# E+PT2 -154.37630705 0.00005338
# E+rPT2 -154.28396608 0.00004480
# ============ =============================
N_det = 1399
N_states = 1
N_sop = 350
* State 1
< S^2 > = 1.326597201411396E-011
E = -153.801716487181
Variance = 2.24460327092561
PT norm = 0.437583857996474
PT2 = -0.574590561983622
rPT2 = -0.482249587971061
E+PT2 = -154.376307049165 +/- 5.337930750618416E-005
E+rPT2 = -154.283966075152 +/- 4.480085604290109E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.765302784557
Vee = 148.939142749515
Vecp = 0.000000000000000E+000
T = 153.500973740909
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4982 -154.44205784
-0.5095 -154.44829564
-0.5180 -154.44811981
-0.5261 -154.43955149
-0.5344 -154.43625301
-0.5437 -154.44461708
-0.5499 -154.46651722
=========== ===================
* Number of unique alpha determinants 811
* Number of unique beta determinants 811
.. >>>>> [ RES MEM : 18.201141 GB ] [ VIRT MEM : 25.172165 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.594724 s ] [ CPU TIME: 44307.391693 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2799
* Number of threads for diagonalization 72
* Memory(Gb) 0.7539212703704834E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8017418482 0.000020 0.140E-01
2 -153.8282664220 0.000003 0.954E-03
3 -153.8285676408 0.000004 0.923E-04
4 -153.8286182143 0.000001 0.512E-05
5 -153.8286240050 0.000000 0.297E-06
6 -153.8286244933 0.000000 0.313E-07
7 -153.8286245427 0.000000 0.162E-08
8 -153.8286245448 0.000000 0.636E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.202599 GB ] [ VIRT MEM : 25.173428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.682421 s ] [ CPU TIME: 44313.626495 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.202599 GB ] [ VIRT MEM : 25.173428 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.682767 s ] [ CPU TIME: 44313.650983 s ] <<<<< ..
* Energy of state 1 -153.8286245447771
* S^2 of state 1 0.1376226544017240E-09
* Saved determinants 2799
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.910143 s ] [ CPU TIME: 44325.279002 s ] <<<<< ..
* Number of generators 2797
.. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.910430 s ] [ CPU TIME: 44325.300454 s ] <<<<< ..
* Number of selectors 2797
* Number of comb teeth 51
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8286245447771
.. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.923715 s ] [ CPU TIME: 44326.250753 s ] <<<<< ..
* Number of generators 2797
.. >>>>> [ RES MEM : 18.203434 GB ] [ VIRT MEM : 25.177338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 724.923997 s ] [ CPU TIME: 44326.271571 s ] <<<<< ..
* Number of selectors 2797
* Number of comb teeth 51
* pt2_n_tasks_max 1
* Number of tasks 2797
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1075028858706355
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3687936182 0.473E-03 2.1821646393 0.1726503596 160.2124
32 -154.3687342499 0.946E-04 2.1812673082 0.1726582580 165.8431
35 -154.3687126813 0.752E-04 2.1811259939 0.1726559465 168.0181
========== ================= =========== =============== =============== =================
n_d = 2799
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.256317 GB ] [ VIRT MEM : 25.215206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 893.604528 s ] [ CPU TIME: 56108.202322 s ] <<<<< ..
* Number of generators 2797
.. >>>>> [ RES MEM : 18.256317 GB ] [ VIRT MEM : 25.215206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 893.604819 s ] [ CPU TIME: 56108.220849 s ] <<<<< ..
* Number of selectors 2797
* Number of comb teeth 51
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2243659894989889
Summary at N_det = 2799
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.82862454
# PT2 -0.54007177 0.00007491
# rPT2 -0.46055644 0.00006388
#
# E+PT2 -154.36869631 0.00007491
# E+rPT2 -154.28918099 0.00006388
# ============ =============================
N_det = 2799
N_states = 1
N_sop = 669
* State 1
< S^2 > = 1.376226544017240E-010
E = -153.828624544777
Variance = 2.18107254292423
PT norm = 0.415512390256568
PT2 = -0.540071766358311
rPT2 = -0.460556444535150
E+PT2 = -154.368696311135 +/- 7.490681853715543E-005
E+rPT2 = -154.289180989312 +/- 6.387821057474745E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.735503918512
Vee = 148.872917182175
Vecp = 0.000000000000000E+000
T = 153.510492384609
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4822 -154.39989626
-0.4982 -154.41622340
-0.5095 -154.42590615
-0.5180 -154.43026780
-0.5261 -154.42867630
-0.5344 -154.42850548
-0.5437 -154.43485928
=========== ===================
* Number of unique alpha determinants 1465
* Number of unique beta determinants 1465
.. >>>>> [ RES MEM : 18.256920 GB ] [ VIRT MEM : 25.215206 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 893.714314 s ] [ CPU TIME: 56115.299519 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5604
* Number of threads for diagonalization 72
* Memory(Gb) 0.1424372941255569E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8286646983 0.000030 0.171E-01
2 -153.8623417183 0.000003 0.112E-02
3 -153.8627079772 0.000001 0.873E-04
4 -153.8627715488 0.000002 0.459E-05
5 -153.8627775075 0.000000 0.243E-06
6 -153.8627778856 0.000000 0.224E-07
7 -153.8627779203 0.000000 0.135E-08
8 -153.8627779224 0.000000 0.608E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.263912 GB ] [ VIRT MEM : 25.220234 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 893.945880 s ] [ CPU TIME: 56131.354147 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.262493 GB ] [ VIRT MEM : 25.217720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 893.946401 s ] [ CPU TIME: 56131.391462 s ] <<<<< ..
* Energy of state 1 -153.8627779223580
* S^2 of state 1 0.2438496853570005E-09
* Saved determinants 5604
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.263710 GB ] [ VIRT MEM : 25.217720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 894.429160 s ] [ CPU TIME: 56155.315908 s ] <<<<< ..
* Number of generators 5603
.. >>>>> [ RES MEM : 18.263710 GB ] [ VIRT MEM : 25.217720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 894.429456 s ] [ CPU TIME: 56155.337963 s ] <<<<< ..
* Number of selectors 5603
* Number of comb teeth 65
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8627779223580
.. >>>>> [ RES MEM : 18.262878 GB ] [ VIRT MEM : 25.216568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 894.443165 s ] [ CPU TIME: 56156.305716 s ] <<<<< ..
* Number of generators 5603
.. >>>>> [ RES MEM : 18.262878 GB ] [ VIRT MEM : 25.216568 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 894.443452 s ] [ CPU TIME: 56156.326698 s ] <<<<< ..
* Number of selectors 5603
* Number of comb teeth 65
* pt2_n_tasks_max 1
* Number of tasks 5603
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1742467202618718
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3620238546 0.133E-02 2.1065775699 0.1508042822 316.9079
51 -154.3612307105 0.678E-04 2.1018443171 0.1506552157 325.1804
59 -154.3612375392 0.539E-04 2.1018725565 0.1506567549 332.8609
63 -154.3612415510 0.532E-04 2.1019020670 0.1506576112 335.6345
66 -154.3612219592 0.546E-04 2.1017701004 0.1506551771 342.4685
========== ================= =========== =============== =============== =================
n_d = 5604
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.401394 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1236.955720 s ] [ CPU TIME: 80691.839887 s ] <<<<< ..
* Number of generators 5603
.. >>>>> [ RES MEM : 18.401394 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1236.956015 s ] [ CPU TIME: 80691.861690 s ] <<<<< ..
* Number of selectors 5603
* Number of comb teeth 65
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2787023014528253
Summary at N_det = 5604
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.86277792
# PT2 -0.49844404 0.00005464
# rPT2 -0.43318280 0.00004749
#
# E+PT2 -154.36122196 0.00005464
# E+rPT2 -154.29596073 0.00004749
# ============ =============================
N_det = 5604
N_states = 1
N_sop = 1283
* State 1
< S^2 > = 2.438496853570005E-010
E = -153.862777922358
Variance = 2.10177010044439
PT norm = 0.388143242981763
PT2 = -0.498444036868817
rPT2 = -0.433182804719137
E+PT2 = -154.361221959227 +/- 5.464053505387453E-005
E+rPT2 = -154.295960727077 +/- 4.748645479777520E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.762701216143
Vee = 148.838768936520
Vecp = 0.000000000000000E+000
T = 153.537684550313
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4606 -154.40324883
-0.4822 -154.40188862
-0.4982 -154.40913822
-0.5095 -154.41560362
-0.5180 -154.41956759
-0.5261 -154.42002562
-0.5344 -154.42095163
=========== ===================
* Number of unique alpha determinants 2646
* Number of unique beta determinants 2646
.. >>>>> [ RES MEM : 18.404934 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1237.074127 s ] [ CPU TIME: 80700.175702 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11211
* Number of threads for diagonalization 72
* Memory(Gb) 0.2706922218203545E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8627810886 0.000002 0.186E-01
2 -153.9049587436 0.000003 0.118E-02
3 -153.9053940866 0.000001 0.838E-04
4 -153.9054658862 0.000001 0.415E-05
5 -153.9054720073 0.000000 0.261E-06
6 -153.9054724719 0.000000 0.264E-07
7 -153.9054725167 0.000000 0.193E-08
8 -153.9054725196 0.000000 0.662E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.413239 GB ] [ VIRT MEM : 25.370068 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1237.468117 s ] [ CPU TIME: 80728.338440 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.410416 GB ] [ VIRT MEM : 25.365051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1237.468917 s ] [ CPU TIME: 80728.396752 s ] <<<<< ..
* Energy of state 1 -153.9054725195973
* S^2 of state 1 0.6038719254411078E-10
* Saved determinants 11211
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.408787 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1237.996216 s ] [ CPU TIME: 80747.477036 s ] <<<<< ..
* Number of generators 11203
.. >>>>> [ RES MEM : 18.408787 GB ] [ VIRT MEM : 25.360035 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1237.996548 s ] [ CPU TIME: 80747.500216 s ] <<<<< ..
* Number of selectors 11203
* Number of comb teeth 81
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9054725195973
.. >>>>> [ RES MEM : 18.411369 GB ] [ VIRT MEM : 25.361710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1238.010078 s ] [ CPU TIME: 80748.471342 s ] <<<<< ..
* Number of generators 11203
.. >>>>> [ RES MEM : 18.411369 GB ] [ VIRT MEM : 25.361710 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1238.010383 s ] [ CPU TIME: 80748.493827 s ] <<<<< ..
* Number of selectors 11203
* Number of comb teeth 81
* pt2_n_tasks_max 2
* Number of tasks 11524
* Number of fragmented tasks 321
* Number of threads for PT2 72
* Memory (Gb) 0.3076991804316640
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3552348186 0.887E-04 1.9924442780 0.1278448458 313.0420
20 -154.3552275434 0.184E-03 1.9920442705 0.1278758201 332.4305
28 -154.3553425672 0.153E-03 1.9929573297 0.1278893889 359.5121
========== ================= =========== =============== =============== =================
n_d = 11211
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.598759 GB ] [ VIRT MEM : 25.530338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1602.862980 s ] [ CPU TIME: 106916.738837 s ] <<<<< ..
* Number of generators 11203
.. >>>>> [ RES MEM : 18.598759 GB ] [ VIRT MEM : 25.530338 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1602.863283 s ] [ CPU TIME: 106916.761374 s ] <<<<< ..
* Number of selectors 11203
* Number of comb teeth 81
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3449844529632312
Summary at N_det = 11211
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.90547252
# PT2 -0.44987005 0.00015300
# rPT2 -0.39886008 0.00013565
#
# E+PT2 -154.35534257 0.00015300
# E+rPT2 -154.30433260 0.00013565
# ============ =============================
N_det = 11211
N_states = 1
N_sop = 2516
* State 1
< S^2 > = 6.038719254411078E-011
E = -153.905472519597
Variance = 1.99295732971235
PT norm = 0.357616259325183
PT2 = -0.449870047577004
rPT2 = -0.398860076166063
E+PT2 = -154.355342567174 +/- 1.529963022548304E-004
E+rPT2 = -154.304332595763 +/- 1.356483213300439E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.730409130354
Vee = 148.743855548495
Vecp = 0.000000000000000E+000
T = 153.557611255310
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4332 -154.40162102
-0.4606 -154.40227522
-0.4822 -154.40190256
-0.4982 -154.40574620
-0.5095 -154.40990553
-0.5180 -154.41289650
-0.5261 -154.41383628
=========== ===================
* Number of unique alpha determinants 4779
* Number of unique beta determinants 4779
.. >>>>> [ RES MEM : 18.602303 GB ] [ VIRT MEM : 25.528656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1603.133602 s ] [ CPU TIME: 106935.827284 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 22424
* Number of threads for diagonalization 72
* Memory(Gb) 0.5167384445667267E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9054774811 0.000003 0.202E-01
2 -153.9557703550 0.000002 0.119E-02
3 -153.9562788807 0.000000 0.873E-04
4 -153.9563667935 0.000000 0.395E-05
5 -153.9563732834 0.000000 0.187E-06
6 -153.9563736275 0.000000 0.148E-07
7 -153.9563736528 0.000000 0.101E-08
8 -153.9563736545 0.000000 0.410E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.625946 GB ] [ VIRT MEM : 25.558098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1604.471856 s ] [ CPU TIME: 107031.338959 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.616337 GB ] [ VIRT MEM : 25.538914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1604.473545 s ] [ CPU TIME: 107031.460545 s ] <<<<< ..
* Energy of state 1 -153.9563736544601
* S^2 of state 1 0.1420433277352031E-10
* Saved determinants 22424
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.609577 GB ] [ VIRT MEM : 25.528656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1605.260461 s ] [ CPU TIME: 107058.809016 s ] <<<<< ..
* Number of generators 22402
.. >>>>> [ RES MEM : 18.609577 GB ] [ VIRT MEM : 25.528656 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1605.260861 s ] [ CPU TIME: 107058.838183 s ] <<<<< ..
* Number of selectors 22402
* Number of comb teeth 96
* pt2_n_tasks_max 3
* PT2 Energy denominator -153.9563736544601
.. >>>>> [ RES MEM : 18.615765 GB ] [ VIRT MEM : 25.535347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1605.279195 s ] [ CPU TIME: 107060.154117 s ] <<<<< ..
* Number of generators 22402
.. >>>>> [ RES MEM : 18.615765 GB ] [ VIRT MEM : 25.535347 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1605.279551 s ] [ CPU TIME: 107060.179169 s ] <<<<< ..
* Number of selectors 22402
* Number of comb teeth 96
* pt2_n_tasks_max 3
* Number of tasks 23362
* Number of fragmented tasks 480
* Number of threads for PT2 72
* Memory (Gb) 0.5745430236309766
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3503473296 0.109E-02 1.8504985586 0.1042682878 435.8891
20 -154.3511041197 0.342E-03 1.8551549076 0.1044194178 439.3570
22 -154.3511324563 0.307E-03 1.8552731620 0.1044263406 473.7216
23 -154.3511517276 0.294E-03 1.8555167526 0.1044246704 544.8072
========== ================= =========== =============== =============== =================
n_d = 22424
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.102535 GB ] [ VIRT MEM : 25.936146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2150.189354 s ] [ CPU TIME: 146155.079754 s ] <<<<< ..
* Number of generators 22402
.. >>>>> [ RES MEM : 19.102535 GB ] [ VIRT MEM : 25.936146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2150.189709 s ] [ CPU TIME: 146155.105401 s ] <<<<< ..
* Number of selectors 22402
* Number of comb teeth 96
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4220510269742838
Summary at N_det = 22424
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.95637365
# PT2 -0.39468436 0.00024524
# rPT2 -0.35737205 0.00022205
#
# E+PT2 -154.35105801 0.00024524
# E+rPT2 -154.31374571 0.00022205
# ============ =============================
N_det = 22424
N_states = 1
N_sop = 4856
* State 1
< S^2 > = 1.420433277352031E-011
E = -153.956373654460
Variance = 1.85498673626147
PT norm = 0.323121395854889
PT2 = -0.394684355057778
rPT2 = -0.357372054939395
E+PT2 = -154.351058009518 +/- 2.452370293038218E-004
E+rPT2 = -154.313745709399 +/- 2.220530405789955E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.691469796013
Vee = 148.627273112045
Vecp = 0.000000000000000E+000
T = 153.584353222556
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3989 -154.39482896
-0.4332 -154.39758569
-0.4606 -154.39906659
-0.4822 -154.39955804
-0.4982 -154.40212253
-0.5095 -154.40502747
-0.5180 -154.40731140
=========== ===================
* Number of unique alpha determinants 8687
* Number of unique beta determinants 8687
.. >>>>> [ RES MEM : 19.108818 GB ] [ VIRT MEM : 25.936146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2150.890594 s ] [ CPU TIME: 146205.270005 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 44851
* Number of threads for diagonalization 72
* Memory(Gb) 0.9925068914890289E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9563808640 0.000004 0.206E-01
2 -154.0156925715 0.000002 0.113E-02
3 -154.0162504053 0.000001 0.770E-04
4 -154.0163403150 0.000000 0.291E-05
5 -154.0163457266 0.000000 0.129E-06
6 -154.0163459799 0.000000 0.978E-08
7 -154.0163459977 0.000000 0.731E-09
8 -154.0163459990 0.000000 0.347E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.148476 GB ] [ VIRT MEM : 25.987427 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2155.777646 s ] [ CPU TIME: 146556.254361 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.130432 GB ] [ VIRT MEM : 25.956657 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2155.780418 s ] [ CPU TIME: 146556.454143 s ] <<<<< ..
* Energy of state 1 -154.0163459989711
* S^2 of state 1 0.5786193204421937E-10
* Saved determinants 44851
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.114174 GB ] [ VIRT MEM : 25.936378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2157.233447 s ] [ CPU TIME: 146609.164238 s ] <<<<< ..
* Number of generators 44821
.. >>>>> [ RES MEM : 19.114174 GB ] [ VIRT MEM : 25.936378 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2157.233868 s ] [ CPU TIME: 146609.194975 s ] <<<<< ..
* Number of selectors 44821
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -154.0163459989711
.. >>>>> [ RES MEM : 19.127796 GB ] [ VIRT MEM : 25.949760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2157.262754 s ] [ CPU TIME: 146611.268825 s ] <<<<< ..
* Number of generators 44821
.. >>>>> [ RES MEM : 19.127796 GB ] [ VIRT MEM : 25.949760 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2157.263128 s ] [ CPU TIME: 146611.296590 s ] <<<<< ..
* Number of selectors 44821
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 57626
* Number of fragmented tasks 10669
* Number of threads for PT2 72
* Memory (Gb) 1.108254271261394
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3499589023 0.822E-03 1.6760861159 0.0814687751 554.6779
18 -154.3494443045 0.436E-03 1.6736063816 0.0813492914 601.5497
20 -154.3492820560 0.407E-03 1.6729615702 0.0813033740 608.7845
22 -154.3491527891 0.363E-03 1.6722323577 0.0812787292 625.4418
24 -154.3491585878 0.347E-03 1.6721364576 0.0812826324 643.2859
========== ================= =========== =============== =============== =================
n_d = 44851
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.118809 GB ] [ VIRT MEM : 26.807167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2852.199006 s ] [ CPU TIME: 196467.177977 s ] <<<<< ..
* Number of generators 44821
.. >>>>> [ RES MEM : 20.118809 GB ] [ VIRT MEM : 26.807167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2852.199385 s ] [ CPU TIME: 196467.205872 s ] <<<<< ..
* Number of selectors 44821
* 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 0.5104585138510020
Summary at N_det = 44851
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.01634600
# PT2 -0.33281259 0.00034723
# rPT2 -0.30779426 0.00032113
#
# E+PT2 -154.34915859 0.00034723
# E+rPT2 -154.32414026 0.00032113
# ============ =============================
N_det = 44851
N_states = 1
N_sop = 9360
* State 1
< S^2 > = 5.786193204421937E-011
E = -154.016345998971
Variance = 1.67213645756316
PT norm = 0.285101091617476
PT2 = -0.332812588856425
rPT2 = -0.307794261066556
E+PT2 = -154.349158587828 +/- 3.472332489947919E-004
E+rPT2 = -154.324140260038 +/- 3.211308852808987E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.694182822199
Vee = 148.532136906428
Vecp = 0.000000000000000E+000
T = 153.622230109848
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3574 -154.38867284
-0.3989 -154.39112857
-0.4332 -154.39351499
-0.4606 -154.39517151
-0.4822 -154.39608758
-0.4982 -154.39804419
-0.5095 -154.40021473
=========== ===================
* Number of unique alpha determinants 15938
* Number of unique beta determinants 15938
.. >>>>> [ RES MEM : 20.127701 GB ] [ VIRT MEM : 26.803814 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2854.697677 s ] [ CPU TIME: 196646.380432 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 89707
* Number of threads for diagonalization 72
* Memory(Gb) 0.1918286643922329
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0163491576 0.000002 0.205E-01
2 -154.0830557667 0.000001 0.110E-02
3 -154.0836715264 0.000000 0.651E-04
4 -154.0837615490 0.000000 0.225E-05
5 -154.0837661615 0.000000 0.961E-07
6 -154.0837663640 0.000000 0.591E-08
7 -154.0837663757 0.000000 0.360E-09
8 -154.0837663764 0.000000 0.159E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 20.188522 GB ] [ VIRT MEM : 26.908630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2874.114360 s ] [ CPU TIME: 198040.882754 s ] <<<<< ..
.. >>>>> [ RES MEM : 20.152435 GB ] [ VIRT MEM : 26.847588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2874.119595 s ] [ CPU TIME: 198041.259157 s ] <<<<< ..
* Energy of state 1 -154.0837663764135
* S^2 of state 1 0.2373583098399710E-10
* Saved determinants 89707
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.119625 GB ] [ VIRT MEM : 26.809395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2876.525755 s ] [ CPU TIME: 198108.373595 s ] <<<<< ..
* Number of generators 89607
.. >>>>> [ RES MEM : 20.119625 GB ] [ VIRT MEM : 26.809395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2876.526214 s ] [ CPU TIME: 198108.406048 s ] <<<<< ..
* Number of selectors 89607
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -154.0837663764135
.. >>>>> [ RES MEM : 20.148174 GB ] [ VIRT MEM : 26.836746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2876.574066 s ] [ CPU TIME: 198111.698437 s ] <<<<< ..
* Number of generators 89607
.. >>>>> [ RES MEM : 20.148174 GB ] [ VIRT MEM : 26.836746 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2876.574530 s ] [ CPU TIME: 198111.730467 s ] <<<<< ..
* Number of selectors 89607
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 134009
* Number of fragmented tasks 19000
* Number of threads for PT2 72
* Memory (Gb) 2.175722654499114
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3489694920 0.910E-03 1.4332254961 0.0593118642 644.5459
12 -154.3496136907 0.560E-03 1.4380402299 0.0593896356 682.9067
14 -154.3497182108 0.506E-03 1.4387142834 0.0594149586 743.0787
16 -154.3498375944 0.473E-03 1.4407176203 0.0593937229 759.6671
17 -154.3498457546 0.468E-03 1.4410869095 0.0593921550 787.9983
19 -154.3501523762 0.469E-03 1.4426754707 0.0594536714 879.1616
========== ================= =========== =============== =============== =================
n_d = 89707
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.962330 GB ] [ VIRT MEM : 27.386799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3756.240634 s ] [ CPU TIME: 261224.047818 s ] <<<<< ..
* Number of generators 89607
.. >>>>> [ RES MEM : 20.962330 GB ] [ VIRT MEM : 27.386799 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3756.241212 s ] [ CPU TIME: 261224.089729 s ] <<<<< ..
* Number of selectors 89607
* 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 0.6070085933213764
Summary at N_det = 89707
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08376638
# PT2 -0.26638600 0.00046878
# rPT2 -0.25143714 0.00044247
#
# E+PT2 -154.35015238 0.00046878
# E+rPT2 -154.33520352 0.00044247
# ============ =============================
N_det = 89707
N_states = 1
N_sop = 18245
* State 1
< S^2 > = 2.373583098399710E-011
E = -154.083766376413
Variance = 1.44267547070263
PT norm = 0.243831235533266
PT2 = -0.266385999753866
rPT2 = -0.251437138724908
E+PT2 = -154.350152376167 +/- 4.687782338002869E-004
E+rPT2 = -154.335203515138 +/- 4.424716686018316E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.805324788157
Vee = 148.492465328500
Vecp = 0.000000000000000E+000
T = 153.705623276292
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3078 -154.38456220
-0.3574 -154.38620787
-0.3989 -154.38808261
-0.4332 -154.38999491
-0.4606 -154.39150377
-0.4822 -154.39251066
-0.4982 -154.39406365
=========== ===================
* Number of unique beta determinants 30033
* Number of unique alpha determinants 30033
.. >>>>> [ RES MEM : 20.987545 GB ] [ VIRT MEM : 27.412796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3767.077536 s ] [ CPU TIME: 261997.882720 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 179418
* Number of threads for diagonalization 72
* Memory(Gb) 0.3751259520649910
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0837717045 0.000002 0.180E-01
2 -154.1513707817 0.000001 0.962E-03
3 -154.1519793914 0.000000 0.527E-04
4 -154.1520613012 0.000000 0.163E-05
5 -154.1520649268 0.000000 0.699E-07
6 -154.1520650886 0.000000 0.342E-08
7 -154.1520650961 0.000000 0.177E-09
8 -154.1520650964 0.000000 0.928E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 21.118145 GB ] [ VIRT MEM : 27.610966 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3852.153201 s ] [ CPU TIME: 268071.237555 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.046089 GB ] [ VIRT MEM : 27.489864 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3852.163436 s ] [ CPU TIME: 268071.973618 s ] <<<<< ..
* Energy of state 1 -154.1520650964490
* S^2 of state 1 0.6803347343915373E-11
* Saved determinants 179418
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 20.936852 GB ] [ VIRT MEM : 27.377182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3856.567670 s ] [ CPU TIME: 268171.535313 s ] <<<<< ..
* Number of generators 179227
.. >>>>> [ RES MEM : 20.936852 GB ] [ VIRT MEM : 27.377182 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3856.568371 s ] [ CPU TIME: 268171.586753 s ] <<<<< ..
* Number of selectors 179227
* Number of comb teeth 100
* pt2_n_tasks_max 18
* PT2 Energy denominator -154.1520650964490
.. >>>>> [ RES MEM : 20.998676 GB ] [ VIRT MEM : 27.439064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3856.687674 s ] [ CPU TIME: 268180.153852 s ] <<<<< ..
* Number of generators 179227
.. >>>>> [ RES MEM : 20.998676 GB ] [ VIRT MEM : 27.439064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3856.688357 s ] [ CPU TIME: 268180.203845 s ] <<<<< ..
* Number of selectors 179227
* Number of comb teeth 100
* pt2_n_tasks_max 18
* Number of tasks 296324
* Number of fragmented tasks 31911
* Number of threads for PT2 72
* Memory (Gb) 4.310673729665577
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3542739785 0.188E-02 1.1874411112 0.0411157116 726.5042
7 -154.3540194608 0.122E-02 1.1878100412 0.0409838816 835.8066
9 -154.3542606599 0.993E-03 1.1911259672 0.0409652316 861.3163
10 -154.3542662302 0.885E-03 1.1908134517 0.0409635266 875.4191
11 -154.3542351306 0.797E-03 1.1900112887 0.0409680831 879.7371
12 -154.3542126324 0.726E-03 1.1898278687 0.0409691129 974.6831
13 -154.3540415993 0.689E-03 1.1879723075 0.0409601247 1072.0462
14 -154.3541790594 0.652E-03 1.1885655285 0.0410044721 1373.4088
22 -154.3538905851 0.491E-03 1.1858268584 0.0409635703 1480.6021
25 -154.3540518894 0.452E-03 1.1871235584 0.0409860119 1554.0121
26 -154.3541304846 0.441E-03 1.1874593485 0.0410068630 1559.2881
27 -154.3540598128 0.430E-03 1.1868401313 0.0409991953 1856.0671
33 -154.3542671042 0.387E-03 1.1876472507 0.0410503430 1974.1211
34 -154.3543009301 0.377E-03 1.1876115621 0.0410635374 2042.0623
37 -154.3543216876 0.378E-03 1.1873908990 0.0410757124 2128.1250
38 -154.3542222165 0.350E-03 1.1869075162 0.0410574524 2190.7817
========== ================= =========== =============== =============== =================
n_d = 179418
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.516777 GB ] [ VIRT MEM : 29.453777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6048.444676 s ] [ CPU TIME: 425425.317563 s ] <<<<< ..
* Number of generators 179227
.. >>>>> [ RES MEM : 23.516777 GB ] [ VIRT MEM : 29.453777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6048.445438 s ] [ CPU TIME: 425425.373158 s ] <<<<< ..
* Number of selectors 179227
* Number of comb teeth 100
* pt2_n_tasks_max 18
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7016445228978071
Summary at N_det = 179418
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15206510
# PT2 -0.20215712 0.00034976
# rPT2 -0.19418440 0.00033597
#
# E+PT2 -154.35422222 0.00034976
# E+rPT2 -154.34624950 0.00033597
# ============ =============================
N_det = 179418
N_states = 1
N_sop = 35623
* State 1
< S^2 > = 6.803347343915373E-012
E = -154.152065096449
Variance = 1.18690751615575
PT norm = 0.202626386318317
PT2 = -0.202157120014817
rPT2 = -0.194184403120576
E+PT2 = -154.354222216464 +/- 3.497638813022065E-004
E+rPT2 = -154.346249499570 +/- 3.359698165408517E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -554.946368106779
Vee = 148.471215487129
Vecp = 0.000000000000000E+000
T = 153.799617716249
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2514 -154.38371422
-0.3078 -154.38406990
-0.3574 -154.38503025
-0.3989 -154.38630455
-0.4332 -154.38770375
-0.4606 -154.38890703
-0.4822 -154.38979524
=========== ===================
* Number of unique beta determinants 57926
* Number of unique alpha determinants 57926
.. >>>>> [ RES MEM : 23.549870 GB ] [ VIRT MEM : 29.483768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6089.816794 s ] [ CPU TIME: 428294.544790 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 358842
* Number of threads for diagonalization 72
* Memory(Gb) 0.7403678260743618
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1520656062 0.000000 0.137E-01
2 -154.2111824559 0.000001 0.678E-03
3 -154.2116702642 0.000000 0.404E-04
4 -154.2117355862 0.000000 0.111E-05
5 -154.2117381638 0.000000 0.519E-07
6 -154.2117382917 0.000000 0.243E-08
7 -154.2117382974 0.000000 0.109E-09
8 -154.2117382976 0.000000 0.557E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 23.796478 GB ] [ VIRT MEM : 29.872005 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6421.550440 s ] [ CPU TIME: 451260.178940 s ] <<<<< ..
.. >>>>> [ RES MEM : 23.491795 GB ] [ VIRT MEM : 29.470139 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6421.590016 s ] [ CPU TIME: 451262.721721 s ] <<<<< ..
* Energy of state 1 -154.2117382976223
* S^2 of state 1 0.2936250704094780E-11
* Saved determinants 358842
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.329666 GB ] [ VIRT MEM : 29.306480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6430.371973 s ] [ CPU TIME: 451430.711251 s ] <<<<< ..
* Number of generators 358367
.. >>>>> [ RES MEM : 23.329666 GB ] [ VIRT MEM : 29.306480 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6430.373088 s ] [ CPU TIME: 451430.790855 s ] <<<<< ..
* Number of selectors 358367
* Number of comb teeth 100
* pt2_n_tasks_max 36
* PT2 Energy denominator -154.2117382976223
.. >>>>> [ RES MEM : 23.484043 GB ] [ VIRT MEM : 29.459488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6430.658533 s ] [ CPU TIME: 451451.005519 s ] <<<<< ..
* Number of generators 358367
.. >>>>> [ RES MEM : 23.484043 GB ] [ VIRT MEM : 29.459488 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6430.659630 s ] [ CPU TIME: 451451.084782 s ] <<<<< ..
* Number of selectors 358367
* Number of comb teeth 100
* pt2_n_tasks_max 36
* Number of tasks 660257
* Number of fragmented tasks 48486
* Number of threads for PT2 72
* Memory (Gb) 8.580620706416667
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3577278651 0.190E-02 0.9258279820 0.0269763481 1212.9009
6 -154.3588504461 0.104E-02 0.9331115838 0.0272215916 1290.3494
7 -154.3584042697 0.987E-03 0.9311974813 0.0271132606 1343.2756
10 -154.3589376371 0.780E-03 0.9314754119 0.0273148128 1479.2728
11 -154.3588066655 0.786E-03 0.9305800362 0.0272989141 1561.5168
12 -154.3587171827 0.722E-03 0.9292765664 0.0273033472 1754.2178
13 -154.3585268432 0.690E-03 0.9268985178 0.0273047300 1821.3427
14 -154.3586047409 0.643E-03 0.9268729921 0.0273337410 2100.5375
16 -154.3591062816 0.659E-03 0.9295541781 0.0274511988 2245.1447
19 -154.3594599350 0.631E-03 0.9330523757 0.0274702771 2316.4957
20 -154.3594760440 0.598E-03 0.9327970232 0.0274849211 2332.7446
22 -154.3595394218 0.543E-03 0.9335312686 0.0274857608 2528.1798
24 -154.3594963362 0.500E-03 0.9334028271 0.0274699534 2600.1987
25 -154.3595656218 0.484E-03 0.9335968981 0.0274872889 3129.1616
28 -154.3591950676 0.429E-03 0.9320100341 0.0274116029 3288.2607
31 -154.3591876871 0.404E-03 0.9320164790 0.0274192374 3420.4266
37 -154.3590004578 0.352E-03 0.9294700789 0.0274217123 3505.2316
38 -154.3589795055 0.343E-03 0.9295673695 0.0274117036 3639.9676
40 -154.3591409697 0.345E-03 0.9306818865 0.0274376415 3701.3796
41 -154.3592163000 0.345E-03 0.9311430578 0.0274539528 4239.5810
47 -154.3593251671 0.313E-03 0.9321412072 0.0274720695 4316.4976
50 -154.3594027553 0.301E-03 0.9326703284 0.0274858280 4379.2747
51 -154.3594920706 0.308E-03 0.9337022021 0.0274944941 4603.1936
54 -154.3594247237 0.313E-03 0.9335404879 0.0274774049 4621.6918
55 -154.3594331316 0.307E-03 0.9335621271 0.0274790710 4644.0476
58 -154.3593700871 0.294E-03 0.9333337652 0.0274633283 4841.4186
59 -154.3593872608 0.289E-03 0.9334385169 0.0274687674 4843.6976
61 -154.3593633298 0.299E-03 0.9333316472 0.0274641224 4903.1132
62 -154.3593168262 0.298E-03 0.9328913500 0.0274584840 4968.0635
63 -154.3592927747 0.294E-03 0.9326469797 0.0274548344 5032.2170
64 -154.3592982920 0.300E-03 0.9328305473 0.0274526928 5045.6551
========== ================= =========== =============== =============== =================
n_d = 358842
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.631054 GB ] [ VIRT MEM : 30.603645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11637.265184 s ] [ CPU TIME: 825016.916921 s ] <<<<< ..
* Number of generators 358367
.. >>>>> [ RES MEM : 25.631054 GB ] [ VIRT MEM : 30.603645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11637.266282 s ] [ CPU TIME: 825016.995188 s ] <<<<< ..
* Number of selectors 358367
* Number of comb teeth 100
* pt2_n_tasks_max 36
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7823832536961625
Summary at N_det = 358842
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.21173830
# PT2 -0.14755999 0.00030039
# rPT2 -0.14361731 0.00029237
#
# E+PT2 -154.35929829 0.00030039
# E+rPT2 -154.35535561 0.00029237
# ============ =============================
N_det = 358842
N_states = 1
N_sop = 70013
* State 1
< S^2 > = 2.936250704094780E-012
E = -154.211738297622
Variance = 0.932830547296481
PT norm = 0.165688541454334
PT2 = -0.147559994403932
rPT2 = -0.143617312448924
E+PT2 = -154.359298292026 +/- 3.003919787290150E-004
E+rPT2 = -154.355355610071 +/- 2.923657515747775E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.072850723049
Vee = 148.455248316130
Vecp = 0.000000000000000E+000
T = 153.882394302345
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1942 -154.38121818
-0.2514 -154.38233945
-0.3078 -154.38296243
-0.3574 -154.38376749
-0.3989 -154.38475677
-0.4332 -154.38584353
-0.4606 -154.38681572
=========== ===================
* Number of unique beta determinants 114658
* Number of unique alpha determinants 114658
.. >>>>> [ RES MEM : 25.980194 GB ] [ VIRT MEM : 30.983410 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11801.132356 s ] [ CPU TIME: 836111.076733 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 717690
* Number of threads for diagonalization 72
* Memory(Gb) 1.475168626755476
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2117383539 0.000000 0.815E-02
2 -154.2510490319 0.000001 0.252E-03
3 -154.2513020093 0.000000 0.291E-04
4 -154.2513373172 0.000000 0.561E-06
5 -154.2513385467 0.000000 0.310E-07
6 -154.2513386145 0.000000 0.179E-08
7 -154.2513386186 0.000000 0.788E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 26.639973 GB ] [ VIRT MEM : 31.867203 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12931.372935 s ] [ CPU TIME: 912447.789084 s ] <<<<< ..
.. >>>>> [ RES MEM : 26.062656 GB ] [ VIRT MEM : 31.063969 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12931.447426 s ] [ CPU TIME: 912452.999830 s ] <<<<< ..
* Energy of state 1 -154.2513386186224
* S^2 of state 1 0.2873648258979800E-11
* Saved determinants 717690
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.937675 GB ] [ VIRT MEM : 30.935040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12948.406034 s ] [ CPU TIME: 912734.712599 s ] <<<<< ..
* Number of generators 715974
.. >>>>> [ RES MEM : 25.937675 GB ] [ VIRT MEM : 30.935040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12948.408000 s ] [ CPU TIME: 912734.852477 s ] <<<<< ..
* Number of selectors 715974
* Number of comb teeth 100
* pt2_n_tasks_max 72
* PT2 Energy denominator -154.2513386186224
.. >>>>> [ RES MEM : 26.242027 GB ] [ VIRT MEM : 31.240643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12948.975375 s ] [ CPU TIME: 912773.742135 s ] <<<<< ..
* Number of generators 715974
.. >>>>> [ RES MEM : 26.242027 GB ] [ VIRT MEM : 31.240643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12948.977288 s ] [ CPU TIME: 912773.878404 s ] <<<<< ..
* Number of selectors 715974
* Number of comb teeth 100
* pt2_n_tasks_max 72
* Number of tasks 1307620
* Number of fragmented tasks 63410
* Number of threads for PT2 72
* Memory (Gb) 17.12049643315375
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3620424884 0.280E-02 0.7373480082 0.0192497249 1922.2246
6 -154.3612363393 0.142E-02 0.7293649961 0.0191447776 2106.5942
7 -154.3610468234 0.120E-02 0.7291066624 0.0191085903 2173.6333
9 -154.3613192384 0.975E-03 0.7300351717 0.0191653074 2675.2052
11 -154.3615949822 0.827E-03 0.7302522900 0.0192436993 2798.9712
12 -154.3619733546 0.819E-03 0.7334335955 0.0192985697 3228.9103
13 -154.3618089810 0.771E-03 0.7328668482 0.0192537221 3250.8192
14 -154.3617035957 0.720E-03 0.7320203273 0.0192398653 3317.4593
15 -154.3618924252 0.697E-03 0.7329488321 0.0192793058 3457.2056
18 -154.3616876909 0.665E-03 0.7321445854 0.0192329095 3608.0052
19 -154.3617997553 0.636E-03 0.7332673421 0.0192499462 4072.7573
22 -154.3623774210 0.648E-03 0.7368725365 0.0193521965 4206.3292
23 -154.3624724842 0.626E-03 0.7377380143 0.0193601829 4349.2302
24 -154.3624417018 0.600E-03 0.7370708831 0.0193650607 4372.2263
25 -154.3624308322 0.576E-03 0.7369815229 0.0193607050 4421.9912
26 -154.3625257452 0.561E-03 0.7380173352 0.0193644993 4543.8222
27 -154.3625625401 0.518E-03 0.7378752193 0.0193735842 4695.6763
28 -154.3625780345 0.499E-03 0.7376750359 0.0193811936 4735.1026
29 -154.3626475509 0.487E-03 0.7384082927 0.0193850220 5042.9072
30 -154.3627159830 0.475E-03 0.7389477077 0.0193977541 5419.5023
32 -154.3626894522 0.448E-03 0.7384881608 0.0193962743 5895.2622
33 -154.3626360625 0.438E-03 0.7381186217 0.0193869885 6987.3485
47 -154.3627974172 0.353E-03 0.7379250883 0.0194503668 7282.9692
49 -154.3627021396 0.325E-03 0.7370919951 0.0194499624 7403.9021
50 -154.3626356419 0.325E-03 0.7366533823 0.0194379725 7730.7675
53 -154.3625925005 0.322E-03 0.7364153312 0.0194278640 8609.3601
65 -154.3627205957 0.285E-03 0.7373265258 0.0194511463 8683.2152
67 -154.3627532242 0.277E-03 0.7375081735 0.0194594821 8908.9316
68 -154.3627198013 0.275E-03 0.7372051092 0.0194557515 8973.7104
69 -154.3627512024 0.273E-03 0.7375754439 0.0194576465 10545.4227
81 -154.3626830114 0.272E-03 0.7370333691 0.0194444054 10971.0692
84 -154.3627572077 0.275E-03 0.7373184136 0.0194620255 11786.7434
91 -154.3627862397 0.266E-03 0.7371553278 0.0194765582 12137.5712
97 -154.3628369030 0.237E-03 0.7373644328 0.0194903365 12598.2823
110 -154.3628062431 0.219E-03 0.7372878176 0.0194832167 12616.4052
111 -154.3627739739 0.219E-03 0.7370132339 0.0194794445 12621.3242
113 -154.3628015928 0.214E-03 0.7376794423 0.0194689600 12718.5407
115 -154.3627948320 0.210E-03 0.7374472572 0.0194719440 12807.6255
========== ================= =========== =============== =============== =================
n_d = 717690
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.163540 GB ] [ VIRT MEM : 28.987728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25760.984844 s ] [ CPU TIME: 1832005.186971 s ] <<<<< ..
* Number of generators 715974
.. >>>>> [ RES MEM : 24.163540 GB ] [ VIRT MEM : 28.987728 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25760.986758 s ] [ CPU TIME: 1832005.323141 s ] <<<<< ..
* Number of selectors 715974
* Number of comb teeth 100
* pt2_n_tasks_max 72
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8356571221914891
Summary at N_det = 717690
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.25133862
# PT2 -0.11146156 0.00020750
# rPT2 -0.10933251 0.00020353
#
# E+PT2 -154.36280018 0.00020750
# E+rPT2 -154.36067113 0.00020353
# ============ =============================
N_det = 717690
N_states = 1
N_sop = 136635
* State 1
< S^2 > = 2.873648258979800E-012
E = -154.251338618622
Variance = 0.737442901708478
PT norm = 0.139546296920953
PT2 = -0.111461562022288
rPT2 = -0.109332511549403
E+PT2 = -154.362800180645 +/- 2.074968625944470E-004
E+rPT2 = -154.360671130172 +/- 2.035334218762869E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.174734112235
Vee = 148.452298732035
Vecp = 0.000000000000000E+000
T = 153.947626954626
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1436 -154.37762206
-0.1942 -154.37953765
-0.2514 -154.38082637
-0.3078 -154.38161740
-0.3574 -154.38240545
-0.3989 -154.38327338
-0.4332 -154.38419346
=========== ===================
* Number of unique beta determinants 226111
* Number of unique alpha determinants 226111
.. >>>>> [ RES MEM : 24.418961 GB ] [ VIRT MEM : 29.556107 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26170.669085 s ] [ CPU TIME: 1859344.631178 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1435389
* Number of threads for diagonalization 72
* Memory(Gb) 2.935597047209740
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2513386491 0.000000 0.290E-02
2 -154.2654028761 0.000000 0.842E-04
3 -154.2655478619 0.000000 0.653E-05
4 -154.2655647958 0.000000 0.912E-06
5 -154.2655664306 0.000000 0.368E-07
6 -154.2655665152 0.000000 0.296E-08
7 -154.2655665214 0.000000 0.203E-09
8 -154.2655665218 0.000000 0.117E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 25.803696 GB ] [ VIRT MEM : 31.322735 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29400.239902 s ] [ CPU TIME: 2074356.875538 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.584694 GB ] [ VIRT MEM : 29.717255 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29400.380732 s ] [ CPU TIME: 2074361.940304 s ] <<<<< ..
* Energy of state 1 -154.2655665218461
* S^2 of state 1 0.2021473585207673E-10
* Saved determinants 1435389
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.880867 GB ] [ VIRT MEM : 28.837036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29433.138677 s ] [ CPU TIME: 2074855.737226 s ] <<<<< ..
* Number of generators 1419153
.. >>>>> [ RES MEM : 23.880867 GB ] [ VIRT MEM : 28.837036 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29433.142081 s ] [ CPU TIME: 2074855.982293 s ] <<<<< ..
* Number of selectors 1419153
* Number of comb teeth 100
* pt2_n_tasks_max 142
* PT2 Energy denominator -154.2655665218461
.. >>>>> [ RES MEM : 24.363697 GB ] [ VIRT MEM : 29.322647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29434.263783 s ] [ CPU TIME: 2074916.640075 s ] <<<<< ..
* Number of generators 1419153
.. >>>>> [ RES MEM : 24.363697 GB ] [ VIRT MEM : 29.322647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29434.267249 s ] [ CPU TIME: 2074916.889466 s ] <<<<< ..
* Number of selectors 1419153
* Number of comb teeth 100
* pt2_n_tasks_max 142
* Number of tasks 2424576
* Number of fragmented tasks 69587
* Number of threads for PT2 72
* Memory (Gb) 34.19991969432682
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3650378358 0.707E-03 0.6645025393 0.0169897354 4955.5220
11 -154.3651566747 0.613E-03 0.6718468952 0.0168599943 5055.2709
12 -154.3651131790 0.560E-03 0.6713187392 0.0168671556 5199.4112
13 -154.3649479497 0.541E-03 0.6701351569 0.0168384350 7119.9771
20 -154.3642034516 0.571E-03 0.6658370130 0.0166886150 7932.3638
25 -154.3641889615 0.475E-03 0.6675060680 0.0166634940 9184.9228
30 -154.3645541961 0.438E-03 0.6706454130 0.0167206902 10042.9529
33 -154.3646359464 0.401E-03 0.6715624854 0.0167281098 10897.4819
43 -154.3645936142 0.347E-03 0.6703304321 0.0167440220 11157.6029
44 -154.3645363947 0.344E-03 0.6698197351 0.0167369122 12763.6308
50 -154.3647166353 0.310E-03 0.6711778319 0.0167659543 13995.7100
61 -154.3646592141 0.296E-03 0.6712999446 0.0167476551 15514.3499
76 -154.3647198363 0.261E-03 0.6721032629 0.0167521734 16252.5168
80 -154.3648359153 0.264E-03 0.6727349228 0.0167724295 16574.0209
81 -154.3648457051 0.261E-03 0.6730337687 0.0167699581 18323.3248
82 -154.3648280156 0.258E-03 0.6728485056 0.0167670719 18942.1569
89 -154.3648873548 0.248E-03 0.6730293604 0.0167790380 19097.4599
103 -154.3648402399 0.209E-03 0.6726435698 0.0167750069 19325.6849
104 -154.3648893638 0.212E-03 0.6729068204 0.0167846097 19402.4174
105 -154.3649235965 0.213E-03 0.6730487357 0.0167911648 20024.6417
107 -154.3649094735 0.210E-03 0.6729974119 0.0167887576 20958.9569
115 -154.3647635325 0.189E-03 0.6723104994 0.0167595875 21959.8829
116 -154.3647348222 0.189E-03 0.6721365858 0.0167542185 21968.6546
120 -154.3646919766 0.186E-03 0.6715475307 0.0167536905 22026.3164
124 -154.3647294725 0.184E-03 0.6717563860 0.0167603766 22121.5588
125 -154.3647323133 0.183E-03 0.6716059021 0.0167646489 22425.8748
126 -154.3647687278 0.185E-03 0.6719246811 0.0167696197 22497.4482
========== ================= =========== =============== =============== =================
n_d = 1435389
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.668827 GB ] [ VIRT MEM : 34.395744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51940.081395 s ] [ CPU TIME: 3689055.923411 s ] <<<<< ..
* Number of generators 1419153
.. >>>>> [ RES MEM : 29.668827 GB ] [ VIRT MEM : 34.395744 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 51940.084831 s ] [ CPU TIME: 3689056.167160 s ] <<<<< ..
* Number of selectors 1419153
* Number of comb teeth 100
* pt2_n_tasks_max 142
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8538440593417151
Summary at N_det = 1435389
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.26556652
# PT2 -0.09923482 0.00017813
# rPT2 -0.09759765 0.00017519
#
# E+PT2 -154.36480134 0.00017813
# E+rPT2 -154.36316417 0.00017519
# ============ =============================
N_det = 1435389
N_states = 1
N_sop = 228670
* State 1
< S^2 > = 2.021473585207673E-011
E = -154.265566521846
Variance = 0.672124695865934
PT norm = 0.129517181816000
PT2 = -9.923481760264356E-002
rPT2 = -9.759764632716957E-002
E+PT2 = -154.364801339449 +/- 1.781296234948984E-004
E+rPT2 = -154.363164168173 +/- 1.751908494845044E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.205541469011
Vee = 148.446484284513
Vecp = 0.000000000000000E+000
T = 153.970020855700
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1093 -154.38389850
-0.1436 -154.37917168
-0.1942 -154.37987945
-0.2514 -154.38075962
-0.3078 -154.38138622
-0.3574 -154.38203612
-0.3989 -154.38275863
=========== ===================
* Number of unique beta determinants 396489
* Number of unique alpha determinants 396489
.. >>>>> [ RES MEM : 30.159206 GB ] [ VIRT MEM : 35.579845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52807.831994 s ] [ CPU TIME: 3746588.308653 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2870783
* Number of threads for diagonalization 72
* Memory(Gb) 5.616738073527813
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2655665232 0.000000 0.121E-02
2 -154.2709522262 0.000000 0.145E-03
3 -154.2711149222 0.000000 0.299E-04
4 -154.2711643984 0.000000 0.717E-05
5 -154.2711769220 0.000000 0.243E-06
6 -154.2711776666 0.000000 0.215E-07
7 -154.2711777180 0.000000 0.148E-08
8 -154.2711777213 0.000000 0.122E-09
9 -154.2711777215 0.000000 0.111E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 33.444809 GB ] [ VIRT MEM : 39.508724 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60584.673706 s ] [ CPU TIME: 4262198.713311 s ] <<<<< ..
.. >>>>> [ RES MEM : 30.878143 GB ] [ VIRT MEM : 36.299240 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60584.984357 s ] [ CPU TIME: 4262205.611425 s ] <<<<< ..
* Energy of state 1 -154.2711777215427
* S^2 of state 1 0.6485850157132913E-10
* Saved determinants 2870783
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 29.565292 GB ] [ VIRT MEM : 34.467850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60653.426732 s ] [ CPU TIME: 4263190.635611 s ] <<<<< ..
* Number of generators 2822295
.. >>>>> [ RES MEM : 29.565292 GB ] [ VIRT MEM : 34.467850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60653.433194 s ] [ CPU TIME: 4263191.100452 s ] <<<<< ..
* Number of selectors 2822295
* Number of comb teeth 100
* pt2_n_tasks_max 283
* PT2 Energy denominator -154.2711777215427
.. >>>>> [ RES MEM : 30.625069 GB ] [ VIRT MEM : 35.533314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60655.977804 s ] [ CPU TIME: 4263302.975630 s ] <<<<< ..
* Number of generators 2822295
.. >>>>> [ RES MEM : 30.625069 GB ] [ VIRT MEM : 35.533314 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 60655.984232 s ] [ CPU TIME: 4263303.437902 s ] <<<<< ..
* Number of selectors 2822295
* Number of comb teeth 100
* pt2_n_tasks_max 283
* Number of tasks 4542342
* Number of fragmented tasks 72377
* Number of threads for PT2 72
* Memory (Gb) 68.35862082485110
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3682223152 0.200E-02 0.6683656324 0.0160256748 4077.7131
4 -154.3671085876 0.181E-02 0.6594692180 0.0158437538 4537.7044
5 -154.3667041386 0.143E-02 0.6529216416 0.0158562179 4768.4033
6 -154.3676507132 0.153E-02 0.6571653165 0.0160613181 7679.0976
13 -154.3665992043 0.100E-02 0.6523867834 0.0158564548 8118.7058
14 -154.3671301430 0.107E-02 0.6571084713 0.0159263386 8743.3922
15 -154.3673146891 0.101E-02 0.6585034301 0.0159516873 10077.6606
19 -154.3670254262 0.838E-03 0.6563763953 0.0159073108 11107.0134
23 -154.3673284398 0.785E-03 0.6593458964 0.0159451404 12153.4291
27 -154.3670606426 0.684E-03 0.6567260466 0.0159171204 12421.3773
29 -154.3669958514 0.615E-03 0.6568472670 0.0158974710 13935.2352
33 -154.3667593230 0.552E-03 0.6535997225 0.0159021936 14296.8612
34 -154.3668485757 0.543E-03 0.6548024765 0.0159050317 14320.2892
35 -154.3669956616 0.547E-03 0.6565792913 0.0159198804 14501.3197
36 -154.3668837796 0.544E-03 0.6556949823 0.0159023078 14735.9492
37 -154.3669902796 0.539E-03 0.6562025789 0.0159245986 14948.8784
38 -154.3668570205 0.523E-03 0.6559174520 0.0158880559 15618.7905
39 -154.3668173437 0.511E-03 0.6554566142 0.0158844206 16930.1241
43 -154.3665981236 0.500E-03 0.6535071013 0.0158556619 18846.4851
49 -154.3666030878 0.478E-03 0.6532926232 0.0158712353 20049.6502
52 -154.3667351132 0.456E-03 0.6545377175 0.0158873925 21989.3941
68 -154.3668975369 0.413E-03 0.6553577715 0.0159220629 23157.3203
71 -154.3669129060 0.399E-03 0.6553943840 0.0159267654 25246.6413
85 -154.3669938375 0.362E-03 0.6562892605 0.0159312576 25693.9741
87 -154.3670007911 0.354E-03 0.6562636617 0.0159337275 26188.9571
88 -154.3669952805 0.350E-03 0.6561894228 0.0159321735 26988.4511
92 -154.3670534298 0.329E-03 0.6566753695 0.0159403071 27441.7653
96 -154.3670471889 0.318E-03 0.6566207441 0.0159384280 27640.5442
97 -154.3670364834 0.315E-03 0.6566285944 0.0159349432 27782.2273
100 -154.3670095653 0.313E-03 0.6563624805 0.0159331719 28202.2423
101 -154.3670576739 0.314E-03 0.6568271401 0.0159379676 28217.3392
103 -154.3670212679 0.309E-03 0.6565234631 0.0159326302 30520.8297
105 -154.3670206593 0.303E-03 0.6566594790 0.0159302191 30577.3062
112 -154.3669931887 0.286E-03 0.6565266162 0.0159234166 31254.1922
120 -154.3669371039 0.270E-03 0.6562102164 0.0159115170 31577.1322
121 -154.3669993848 0.275E-03 0.6567040098 0.0159207903 31618.7702
122 -154.3670185254 0.273E-03 0.6567290284 0.0159255131 32886.9382
123 -154.3670315582 0.271E-03 0.6568042680 0.0159286025 34610.6881
126 -154.3670531619 0.269E-03 0.6570337762 0.0159313996 35767.2774
143 -154.3669414187 0.241E-03 0.6561731100 0.0159172901 35775.2022
144 -154.3669317318 0.239E-03 0.6560917854 0.0159165220 36004.6453
146 -154.3669117123 0.237E-03 0.6557826209 0.0159156224 36393.0265
147 -154.3669153340 0.235E-03 0.6558211583 0.0159156848 36748.0353
149 -154.3669291297 0.231E-03 0.6558666220 0.0159196054 37329.1213
152 -154.3669238140 0.228E-03 0.6560758691 0.0159138482 37438.6250
153 -154.3669598455 0.229E-03 0.6563655874 0.0159186956 39701.5431
167 -154.3669253561 0.216E-03 0.6559521760 0.0159163043 40049.8985
170 -154.3668415965 0.192E-03 0.6553382907 0.0159037735 40521.8791
171 -154.3668337023 0.191E-03 0.6552468454 0.0159029950 41028.8273
172 -154.3668226636 0.190E-03 0.6550863026 0.0159030920 41044.1169
174 -154.3668328206 0.189E-03 0.6552189247 0.0159035703 41115.9076
175 -154.3668221480 0.188E-03 0.6551696689 0.0159007436 41211.7316
176 -154.3668066357 0.187E-03 0.6550497276 0.0158984706 41780.6133
========== ================= =========== =============== =============== =================
n_d = 2870783
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 41.586643 GB ] [ VIRT MEM : 46.241550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102453.029739 s ] [ CPU TIME: 7259430.257642 s ] <<<<< ..
* Number of generators 2822295
.. >>>>> [ RES MEM : 41.586643 GB ] [ VIRT MEM : 46.241550 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102453.035969 s ] [ CPU TIME: 7259430.263800 s ] <<<<< ..
* Number of selectors 2822295
* Number of comb teeth 100
* pt2_n_tasks_max 283
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8594796385046710
Summary at N_det = 2870783
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.27117772
# PT2 -0.09563320 0.00018386
# rPT2 -0.09413654 0.00018098
#
# E+PT2 -154.36681092 0.00018386
# E+rPT2 -154.36531426 0.00018098
# ============ =============================
N_det = 2870783
N_states = 1
N_sop = 353366
* State 1
< S^2 > = 6.485850157132913E-011
E = -154.271177721543
Variance = 0.655108953601177
PT norm = 0.126090246594826
PT2 = -9.563319625897886E-002
rPT2 = -9.413654287105226E-002
E+PT2 = -154.366810917802 +/- 1.838565665236109E-004
E+rPT2 = -154.365314264414 +/- 1.809792230493330E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.213600219886
Vee = 148.439680458145
Vecp = 0.000000000000000E+000
T = 153.979272233246
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0976 -154.42379348
-0.1093 -154.39133004
-0.1436 -154.38185629
-0.1942 -154.38125077
-0.2514 -154.38160878
-0.3078 -154.38197666
-0.3574 -154.38244804
=========== ===================
* Number of unique beta determinants 687055
* Number of unique alpha determinants 687055
.. >>>>> [ RES MEM : 44.198082 GB ] [ VIRT MEM : 50.457508 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 104707.567796 s ] [ CPU TIME: 7409504.183677 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5741582
* Number of threads for diagonalization 72
* Memory(Gb) 10.74999362230301
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2711777226 0.000000 0.880E-03
2 -154.2749529775 0.000000 0.126E-03
3 -154.2750859767 0.000000 0.284E-04
4 -154.2751380810 0.000000 0.741E-05
5 -154.2751544004 0.000000 0.442E-06
6 -154.2751559439 0.000000 0.726E-07
7 -154.2751560978 0.000000 0.676E-08
8 -154.2751561125 0.000000 0.771E-09
9 -154.2751561142 0.000000 0.857E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 49.261696 GB ] [ VIRT MEM : 56.804115 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124919.153982 s ] [ CPU TIME: 8753104.587274 s ] <<<<< ..
.. >>>>> [ RES MEM : 43.957256 GB ] [ VIRT MEM : 50.215233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 124919.829701 s ] [ CPU TIME: 8753111.165293 s ] <<<<< ..
* Energy of state 1 -154.2751561141601
* S^2 of state 1 0.6444312424504365E-09
* Saved determinants 5741582
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 42.620724 GB ] [ VIRT MEM : 47.386337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125050.461000 s ] [ CPU TIME: 8754872.104031 s ] <<<<< ..
* Number of generators 5610594
.. >>>>> [ RES MEM : 42.620724 GB ] [ VIRT MEM : 47.386337 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125050.473957 s ] [ CPU TIME: 8754873.009394 s ] <<<<< ..
* Number of selectors 5610594
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2751561141601
.. >>>>> [ RES MEM : 44.531734 GB ] [ VIRT MEM : 49.305283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125056.739666 s ] [ CPU TIME: 8755125.017636 s ] <<<<< ..
* Number of generators 5610594
.. >>>>> [ RES MEM : 44.531734 GB ] [ VIRT MEM : 49.305283 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 125056.751949 s ] [ CPU TIME: 8755125.029834 s ] <<<<< ..
* Number of selectors 5610594
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7790763
* Number of fragmented tasks 74218
* Number of threads for PT2 66
* Memory (Gb) 125.3711362271756
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3665185437 0.184E-02 0.6327821750 0.0149550495 5577.7359
4 -154.3676025670 0.171E-02 0.6373239512 0.0151977483 7133.7125
5 -154.3676446866 0.128E-02 0.6391485449 0.0151722526 7292.4483
6 -154.3672649396 0.110E-02 0.6368494943 0.0150873822 7707.4053
7 -154.3678903798 0.113E-02 0.6409538154 0.0151829210 9377.3445
9 -154.3674324805 0.106E-02 0.6353734724 0.0151689652 9547.7525
10 -154.3672176091 0.969E-03 0.6344636996 0.0151231982 10033.4636
11 -154.3670214368 0.897E-03 0.6353600641 0.0150432786 10235.9797
12 -154.3674488098 0.974E-03 0.6379840280 0.0151277296 11839.6920
14 -154.3675997779 0.836E-03 0.6392504291 0.0151481214 12495.2548
15 -154.3676791901 0.781E-03 0.6397129202 0.0151658539 12615.2515
17 -154.3674775056 0.703E-03 0.6383224759 0.0151335690 13584.4770
18 -154.3676507082 0.695E-03 0.6396067413 0.0151552767 13945.0852
19 -154.3677825008 0.670E-03 0.6414765358 0.0151607872 14135.9485
20 -154.3676153845 0.658E-03 0.6404910642 0.0151318842 14762.0205
22 -154.3678047002 0.618E-03 0.6421620912 0.0151547173 16841.2853
26 -154.3678754799 0.494E-03 0.6430078707 0.0151572504 18665.4761
27 -154.3679179391 0.477E-03 0.6430907360 0.0151693631 19255.6053
31 -154.3680935889 0.426E-03 0.6443135566 0.0152058398 20067.8506
32 -154.3682296458 0.435E-03 0.6452822141 0.0152305807 20764.3338
33 -154.3683968691 0.454E-03 0.6474395949 0.0152413996 21094.9823
34 -154.3683480888 0.443E-03 0.6470402702 0.0152335851 21182.2891
35 -154.3684683843 0.447E-03 0.6482251301 0.0152465838 21466.6328
36 -154.3685141193 0.439E-03 0.6483576771 0.0152571333 22315.9353
38 -154.3684998667 0.416E-03 0.6481108808 0.0152604931 22919.4353
39 -154.3686936273 0.449E-03 0.6492579577 0.0152941826 25718.7887
43 -154.3687677801 0.417E-03 0.6489844451 0.0153208066 26671.1492
48 -154.3688654845 0.395E-03 0.6505997141 0.0153316166 27772.2080
50 -154.3688385515 0.384E-03 0.6504938337 0.0153264315 28611.5550
53 -154.3688371320 0.364E-03 0.6500559661 0.0153326183 28743.9672
54 -154.3688178736 0.358E-03 0.6498014897 0.0153318599 29509.5593
55 -154.3688187169 0.351E-03 0.6497315762 0.0153317760 30215.6831
58 -154.3686679492 0.353E-03 0.6486162880 0.0153067421 30229.0719
59 -154.3686865921 0.348E-03 0.6488081180 0.0153076130 31016.4356
60 -154.3688135231 0.365E-03 0.6498929515 0.0153233018 33481.4112
65 -154.3686750919 0.353E-03 0.6487915647 0.0153055417 33763.3785
71 -154.3688641284 0.335E-03 0.6502601873 0.0153329863 34033.9223
73 -154.3688224636 0.330E-03 0.6498783083 0.0153265464 35631.6272
78 -154.3688997959 0.314E-03 0.6501359557 0.0153470282 35923.7286
80 -154.3689026623 0.307E-03 0.6502082488 0.0153479372 36184.2106
81 -154.3688187542 0.314E-03 0.6496576182 0.0153339909 36441.8454
82 -154.3688464903 0.312E-03 0.6499588705 0.0153364098 37287.0737
84 -154.3688329627 0.305E-03 0.6497541472 0.0153358345 37683.9267
85 -154.3688112994 0.302E-03 0.6495318497 0.0153331838 37727.9758
86 -154.3688440499 0.299E-03 0.6497145052 0.0153393372 38289.6897
87 -154.3687920736 0.300E-03 0.6493771697 0.0153303979 38360.0888
89 -154.3687142384 0.303E-03 0.6487215937 0.0153201296 38945.2853
91 -154.3687440487 0.297E-03 0.6488904001 0.0153248287 39965.0291
93 -154.3687109485 0.292E-03 0.6484488782 0.0153224168 40648.6098
96 -154.3686827413 0.284E-03 0.6481663678 0.0153197242 40924.1359
97 -154.3686560448 0.282E-03 0.6479778613 0.0153159846 40969.1880
98 -154.3686452055 0.279E-03 0.6480933293 0.0153111730 41021.7395
100 -154.3686593822 0.274E-03 0.6480727570 0.0153163416 41507.1386
101 -154.3686290426 0.273E-03 0.6478566245 0.0153118151 41750.1353
103 -154.3686744420 0.256E-03 0.6480696497 0.0153211285 44736.7857
111 -154.3686939587 0.250E-03 0.6482767660 0.0153237440 46505.7812
114 -154.3687419169 0.256E-03 0.6485865358 0.0153325342 47043.9966
123 -154.3685634694 0.241E-03 0.6474306768 0.0153031254 47131.1296
124 -154.3685139536 0.244E-03 0.6470758938 0.0152958064 47606.7628
125 -154.3684935252 0.243E-03 0.6468496614 0.0152940933 47889.1452
126 -154.3684742807 0.242E-03 0.6466708639 0.0152912162 51168.1483
141 -154.3684060661 0.224E-03 0.6457188294 0.0152880677 51876.1106
142 -154.3684123685 0.223E-03 0.6456280178 0.0152917823 51960.4119
143 -154.3683951333 0.222E-03 0.6455165786 0.0152887216 52370.8905
145 -154.3683949253 0.219E-03 0.6454593394 0.0152900116 52738.5936
146 -154.3684051319 0.218E-03 0.6454894644 0.0152917697 53443.9544
149 -154.3684027947 0.214E-03 0.6455105174 0.0152910281 53730.7365
151 -154.3683857234 0.212E-03 0.6453727162 0.0152886100 54280.4394
152 -154.3683727170 0.211E-03 0.6452782543 0.0152867414 54513.5909
153 -154.3683786245 0.209E-03 0.6454217435 0.0152864546 55173.4749
154 -154.3683841984 0.208E-03 0.6455127490 0.0152861295 55534.9066
155 -154.3683712621 0.207E-03 0.6454233055 0.0152846167 56867.7451
161 -154.3683665690 0.203E-03 0.6454698819 0.0152823780 57115.1869
163 -154.3683355787 0.202E-03 0.6452182291 0.0152780493 57439.8318
165 -154.3683632101 0.202E-03 0.6455131765 0.0152794956 57979.1837
167 -154.3683700286 0.199E-03 0.6456044020 0.0152795048 59477.6483
170 -154.3683141837 0.199E-03 0.6450544680 0.0152734900 59532.6346
171 -154.3683260256 0.198E-03 0.6450245252 0.0152777317 59552.5101
172 -154.3683511565 0.198E-03 0.6451643110 0.0152825371 62287.1602
183 -154.3683368644 0.190E-03 0.6449377801 0.0152821973 62404.8095
188 -154.3683102608 0.187E-03 0.6445970443 0.0152808050 62678.4370
189 -154.3683472366 0.183E-03 0.6448669506 0.0152861588 63195.3627
190 -154.3683486644 0.182E-03 0.6449118560 0.0152855396 63459.7392
191 -154.3683479196 0.181E-03 0.6448630160 0.0152862905 63861.9474
========== ================= =========== =============== =============== =================
n_d = 5741582
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 50.060734 GB ] [ VIRT MEM : 54.870319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188950.971631 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5610594
.. >>>>> [ RES MEM : 50.060734 GB ] [ VIRT MEM : 54.870319 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188950.984067 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5610594
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8633372501927665
Summary at N_det = 5741582
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.27515611
# PT2 -0.09317569 0.00018061
# rPT2 -0.09177296 0.00017789
#
# E+PT2 -154.36833181 0.00018061
# E+rPT2 -154.36692907 0.00017789
# ============ =============================
N_det = 5741582
N_states = 1
N_sop = 535883
* State 1
< S^2 > = 6.444312424504365E-010
E = -154.275156114160
Variance = 0.644701029171421
PT norm = 0.123631750249897
PT2 = -9.317569167988102E-002
rPT2 = -9.177295946167024E-002
E+PT2 = -154.368331805840 +/- 1.806083918195340E-004
E+rPT2 = -154.366929073622 +/- 1.778893864060309E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.218923932599
Vee = 148.433691965929
Vecp = 0.000000000000000E+000
T = 153.986606045558
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0941 -154.42962871
-0.0976 -154.42604403
-0.1093 -154.39676554
-0.1436 -154.38428027
-0.1942 -154.38264975
-0.2514 -154.38258501
-0.3078 -154.38273523
=========== ===================
* Number of unique beta determinants 1185954
* Number of unique alpha determinants 1185954
.. >>>>> [ RES MEM : 53.548988 GB ] [ VIRT MEM : 61.432934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195892.205480 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 11483185
* Number of threads for diagonalization 72
* Memory(Gb) 20.64124264940619
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.2751561153 0.000000 0.848E-03
2 -154.2789282137 0.000000 0.108E-03
3 -154.2790354389 0.000000 0.254E-04
4 -154.2790887390 0.000000 0.869E-05
5 -154.2791157079 0.000000 0.853E-06
6 -154.2791186571 0.000000 0.157E-06
7 -154.2791190155 0.000000 0.259E-07
8 -154.2791190744 0.000000 0.340E-08
9 -154.2791190839 0.000000 0.422E-09
10 -154.2791190849 0.000000 0.367E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 65.481316 GB ] [ VIRT MEM : 75.421761 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264709.006777 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 54.358967 GB ] [ VIRT MEM : 62.244987 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264710.328302 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2791190849395
* S^2 of state 1 0.1284075799023704E-09
* Saved determinants 11483185
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 52.461071 GB ] [ VIRT MEM : 58.143112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264987.375539 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11218208
.. >>>>> [ RES MEM : 52.461071 GB ] [ VIRT MEM : 58.143112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264987.400989 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11218208
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2791190849395
.. >>>>> [ RES MEM : 54.620422 GB ] [ VIRT MEM : 60.315971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264998.280738 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11218208
.. >>>>> [ RES MEM : 54.620422 GB ] [ VIRT MEM : 60.315971 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 264998.304892 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11218208
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 13399986
* Number of fragmented tasks 76031
* Number of threads for PT2 30
* Memory (Gb) 113.2611837095022
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3730948631 0.235E-02 0.6473353773 0.0154306101 11087.5806
4 -154.3716950319 0.220E-02 0.6421105345 0.0151167563 12832.8177
5 -154.3712039235 0.172E-02 0.6403974289 0.0150023716 14223.5259
6 -154.3704645933 0.159E-02 0.6359111152 0.0148748149 16019.6666
7 -154.3698158305 0.149E-02 0.6313975715 0.0147588213 17771.7577
8 -154.3698424768 0.127E-02 0.6316995680 0.0147546995 20581.9830
10 -154.3701138125 0.104E-02 0.6338482194 0.0148041977 20981.5666
11 -154.3697129272 0.982E-03 0.6315630254 0.0147258142 21949.7462
12 -154.3696410770 0.897E-03 0.6306857150 0.0147268873 23093.9545
13 -154.3696499645 0.824E-03 0.6307184605 0.0147261599 24154.5822
14 -154.3697483948 0.768E-03 0.6311479857 0.0147456621 25342.5220
15 -154.3701110275 0.814E-03 0.6344324171 0.0147906886 26699.9412
17 -154.3706300171 0.893E-03 0.6379275413 0.0148721062 27516.6954
18 -154.3705415716 0.846E-03 0.6375017623 0.0148538778 28605.4690
19 -154.3706582232 0.809E-03 0.6389038713 0.0148560438 30393.8221
20 -154.3703603708 0.824E-03 0.6365581200 0.0148108208 31215.6799
21 -154.3703788404 0.783E-03 0.6365563011 0.0148147596 31781.0958
22 -154.3704210191 0.791E-03 0.6366702812 0.0148176538 32804.0171
23 -154.3704674163 0.757E-03 0.6369230229 0.0148242262 35213.8682
25 -154.3703482145 0.732E-03 0.6362672812 0.0148002852 36017.2545
26 -154.3702374970 0.711E-03 0.6356199551 0.0147808796 36086.8915
27 -154.3703652503 0.696E-03 0.6370550606 0.0147848034 37248.2791
28 -154.3703797564 0.671E-03 0.6369924567 0.0147887721 38489.8749
29 -154.3704638480 0.653E-03 0.6377989167 0.0147981902 39685.2413
30 -154.3704090651 0.633E-03 0.6372082445 0.0147909555 40897.8996
31 -154.3703636564 0.614E-03 0.6370423127 0.0147790349 41756.0240
32 -154.3703192807 0.596E-03 0.6370432032 0.0147650274 42712.6128
33 -154.3703469208 0.578E-03 0.6372422332 0.0147684792 43329.5210
34 -154.3703319391 0.548E-03 0.6374302340 0.0147618667 45963.2192
36 -154.3702635767 0.523E-03 0.6370740693 0.0147505572 46089.6258
37 -154.3703444146 0.515E-03 0.6376343003 0.0147689088 47074.4760
38 -154.3704258889 0.508E-03 0.6381988066 0.0147891561 47415.0563
39 -154.3704149664 0.494E-03 0.6381538512 0.0147871500 48205.4800
40 -154.3704203219 0.482E-03 0.6380163053 0.0147912251 49201.4121
41 -154.3704981438 0.476E-03 0.6386799275 0.0147975829 50176.3336
42 -154.3705186707 0.465E-03 0.6391812210 0.0147964652 51155.3054
43 -154.3703113645 0.436E-03 0.6381472238 0.0147564523 53091.0928
45 -154.3706152373 0.473E-03 0.6408681336 0.0147954290 54228.4583
47 -154.3707054952 0.458E-03 0.6421084357 0.0147994907 55234.5644
48 -154.3707114760 0.448E-03 0.6423339989 0.0147967216 55827.1899
49 -154.3707085297 0.439E-03 0.6423732545 0.0147947804 56429.4341
50 -154.3706245761 0.438E-03 0.6417657435 0.0147807820 57455.3101
51 -154.3706423443 0.423E-03 0.6421370423 0.0147785777 58168.5938
52 -154.3706451125 0.414E-03 0.6424816839 0.0147769398 59207.0391
53 -154.3706625507 0.407E-03 0.6425287698 0.0147798771 59436.7374
54 -154.3707088233 0.402E-03 0.6428125875 0.0147869966 60875.8022
55 -154.3706969417 0.395E-03 0.6426241525 0.0147888257 61224.1008
56 -154.3707361961 0.390E-03 0.6428633127 0.0147953362 61373.7219
57 -154.3706551430 0.391E-03 0.6421888364 0.0147836633 61984.7953
58 -154.3705957345 0.389E-03 0.6417186999 0.0147744325 62383.3534
59 -154.3706270404 0.384E-03 0.6421834652 0.0147735128 62450.2161
60 -154.3705685964 0.382E-03 0.6417673990 0.0147633766 63356.4660
61 -154.3704212213 0.393E-03 0.6406089081 0.0147405062 63644.1153
62 -154.3704012746 0.388E-03 0.6403752572 0.0147381161 64900.9482
63 -154.3704236473 0.382E-03 0.6402994692 0.0147501560 65980.4429
65 -154.3703951122 0.371E-03 0.6404401133 0.0147382043 66099.8574
66 -154.3704130435 0.366E-03 0.6404282195 0.0147434586 66252.8810
67 -154.3703929851 0.361E-03 0.6403030516 0.0147396343 66974.7950
68 -154.3703911109 0.355E-03 0.6403466948 0.0147371163 67708.9618
69 -154.3704008286 0.350E-03 0.6403623769 0.0147418900 68465.2241
70 -154.3703229285 0.354E-03 0.6397746274 0.0147298113 68617.0524
71 -154.3703454456 0.350E-03 0.6401142811 0.0147299734 71210.2965
75 -154.3702445212 0.341E-03 0.6392329822 0.0147158235 71996.6531
76 -154.3702089705 0.338E-03 0.6388281646 0.0147125184 72524.1350
77 -154.3701884799 0.335E-03 0.6386580718 0.0147106259 73130.6829
78 -154.3701461991 0.315E-03 0.6383731932 0.0147050411 73900.1371
79 -154.3702024946 0.316E-03 0.6387180733 0.0147139332 73949.9596
80 -154.3701623947 0.314E-03 0.6384700574 0.0147069818 75143.5206
81 -154.3701662903 0.310E-03 0.6384847885 0.0147069427 75367.2520
82 -154.3701365172 0.308E-03 0.6382605937 0.0147021480 76141.4323
83 -154.3701752461 0.307E-03 0.6382703856 0.0147149186 76603.3018
84 -154.3701687064 0.303E-03 0.6381571040 0.0147148266 77485.8983
85 -154.3701434353 0.301E-03 0.6379749887 0.0147103558 78007.5515
86 -154.3701691051 0.298E-03 0.6381362942 0.0147146053 78679.4020
87 -154.3701945059 0.296E-03 0.6383527596 0.0147179648 79310.5901
88 -154.3701545135 0.295E-03 0.6379659301 0.0147127138 79504.6896
89 -154.3701667086 0.292E-03 0.6381323025 0.0147126372 81627.5311
92 -154.3701160714 0.285E-03 0.6374625706 0.0147098199 82188.9151
93 -154.3701688412 0.287E-03 0.6379659108 0.0147153009 82903.8370
94 -154.3701565395 0.284E-03 0.6379672957 0.0147115168 82968.4063
95 -154.3701308000 0.283E-03 0.6378870536 0.0147056407 83188.2320
96 -154.3701342541 0.280E-03 0.6379387447 0.0147064749 84160.2242
97 -154.3700722734 0.270E-03 0.6373988179 0.0147009992 85069.6191
98 -154.3700346649 0.270E-03 0.6370129532 0.0146978329 85415.3844
99 -154.3700210720 0.267E-03 0.6368190852 0.0146968847 85418.7509
100 -154.3700607872 0.267E-03 0.6373840777 0.0146980228 86024.9807
101 -154.3700041492 0.271E-03 0.6368683620 0.0146912778 86613.5446
103 -154.3699921820 0.268E-03 0.6368499474 0.0146880089 88091.2653
104 -154.3699866103 0.266E-03 0.6367295663 0.0146881915 88543.1942
105 -154.3699489296 0.266E-03 0.6364699939 0.0146821491 89617.7566
106 -154.3699494346 0.264E-03 0.6365606707 0.0146802464 89655.0097
107 -154.3699569245 0.261E-03 0.6366652955 0.0146808622 90626.4165
110 -154.3699899350 0.258E-03 0.6368455564 0.0146863362 90851.8099
111 -154.3699870513 0.256E-03 0.6367546881 0.0146871492 91660.1923
112 -154.3699941752 0.254E-03 0.6368404558 0.0146880272 92010.8097
113 -154.3699872210 0.252E-03 0.6367043006 0.0146878516 92819.9791
114 -154.3699915749 0.249E-03 0.6367435592 0.0146883077 93660.6991
115 -154.3699916929 0.252E-03 0.6366751320 0.0146904686 93979.9354
116 -154.3700290222 0.253E-03 0.6369575837 0.0146973138 94655.4509
118 -154.3700235705 0.248E-03 0.6369895552 0.0146949066 94787.2561
119 -154.3700591212 0.249E-03 0.6373787197 0.0146982534 94991.7094
120 -154.3700770373 0.247E-03 0.6374400415 0.0147017049 95946.7047
121 -154.3700890199 0.246E-03 0.6374464598 0.0147044153 95954.8693
122 -154.3700744144 0.244E-03 0.6373232949 0.0147025338 97038.4989
123 -154.3700954938 0.243E-03 0.6375528552 0.0147046784 98036.1071
124 -154.3700958799 0.241E-03 0.6376594113 0.0147022077 98561.5517
125 -154.3700911076 0.239E-03 0.6374378460 0.0147059154 99045.9367
126 -154.3700880555 0.237E-03 0.6373562194 0.0147063537 **********
128 -154.3701226876 0.235E-03 0.6375376081 0.0147123678 **********
131 -154.3701136222 0.231E-03 0.6375525725 0.0147101314 **********
133 -154.3701248566 0.228E-03 0.6376585111 0.0147113870 **********
134 -154.3701033708 0.227E-03 0.6374053180 0.0147096913 **********
135 -154.3701012653 0.223E-03 0.6374095319 0.0147083912 **********
137 -154.3701053291 0.220E-03 0.6375977289 0.0147062417 **********
138 -154.3701151754 0.218E-03 0.6376354044 0.0147078589 **********
139 -154.3701076265 0.217E-03 0.6375345568 0.0147070447 **********
140 -154.3700773298 0.217E-03 0.6372852641 0.0147030193 **********
141 -154.3700601428 0.216E-03 0.6371540254 0.0147003701 **********
142 -154.3700935449 0.217E-03 0.6375638216 0.0147030444 **********
143 -154.3700914510 0.216E-03 0.6375780680 0.0147020034 **********
144 -154.3700872804 0.215E-03 0.6375839848 0.0147007411 **********
145 -154.3701092579 0.214E-03 0.6378447468 0.0147025997 **********
146 -154.3700988567 0.213E-03 0.6378420629 0.0146999277 **********
147 -154.3701125071 0.212E-03 0.6379837618 0.0147012783 **********
148 -154.3701072847 0.211E-03 0.6379067971 0.0147008436 **********
149 -154.3701165889 0.209E-03 0.6380168867 0.0147019413 **********
153 -154.3701351656 0.209E-03 0.6382579102 0.0147019982 **********
154 -154.3701436792 0.208E-03 0.6383222828 0.0147036879 **********
155 -154.3701507718 0.207E-03 0.6384158927 0.0147042031 **********
156 -154.3701290901 0.206E-03 0.6382393233 0.0147005370 **********
157 -154.3701031274 0.207E-03 0.6380416091 0.0146967159 **********
159 -154.3701224906 0.205E-03 0.6381814472 0.0146991344 **********
162 -154.3700710665 0.205E-03 0.6377663429 0.0146912909 **********
163 -154.3700740142 0.204E-03 0.6377520996 0.0146926344 **********
165 -154.3700529349 0.202E-03 0.6375565992 0.0146900021 **********
167 -154.3700542089 0.200E-03 0.6375055812 0.0146913635 **********
168 -154.3700369803 0.199E-03 0.6374179743 0.0146877856 **********
169 -154.3700270121 0.198E-03 0.6373907497 0.0146852301 **********
170 -154.3700443864 0.198E-03 0.6374292167 0.0146906999 **********
171 -154.3700336006 0.197E-03 0.6373537157 0.0146890961 **********
172 -154.3700536360 0.197E-03 0.6374648340 0.0146926214 **********
173 -154.3700623386 0.196E-03 0.6375156496 0.0146940399 **********
174 -154.3700595148 0.195E-03 0.6375551984 0.0146933137 **********
175 -154.3700355333 0.195E-03 0.6373904058 0.0146896335 **********
176 -154.3700298852 0.194E-03 0.6372721598 0.0146904172 **********
177 -154.3700034924 0.195E-03 0.6370627112 0.0146864926 **********
180 -154.3699899848 0.192E-03 0.6370006073 0.0146837013 **********
181 -154.3700165592 0.193E-03 0.6371210627 0.0146887893 **********
182 -154.3700213905 0.192E-03 0.6371975028 0.0146884062 **********
183 -154.3700360380 0.191E-03 0.6374244059 0.0146887032 **********
186 -154.3700272531 0.189E-03 0.6372808595 0.0146893088 **********
188 -154.3700238266 0.188E-03 0.6371259240 0.0146908659 **********
189 -154.3700502270 0.184E-03 0.6372869525 0.0146955337 **********
190 -154.3700513037 0.183E-03 0.6373169068 0.0146954162 **********
191 -154.3700488725 0.183E-03 0.6373045868 0.0146952003 **********
192 -154.3700349785 0.182E-03 0.6372191465 0.0146931564 **********
193 -154.3700254399 0.181E-03 0.6372321850 0.0146905766 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 53.204597 GB ] [ VIRT MEM : 58.811741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397161.268918 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11218208
.. >>>>> [ RES MEM : 53.204597 GB ] [ VIRT MEM : 58.811741 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 397161.293681 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11218208
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 11483185
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.27911908
# PT2 -0.09090635 0.00018140
# rPT2 -0.08959022 0.00017877
#
# E+PT2 -154.37002544 0.00018140
# E+rPT2 -154.36870931 0.00017877
# ============ =============================
N_det = 11483185
N_states = 1
N_sop = 862081
* State 1
< S^2 > = 1.284075799023704E-010
E = -154.279119084939
Variance = 0.637232184964363
PT norm = 0.121204689039290
PT2 = -9.090635499158908E-002
rPT2 = -8.959022295462163E-002
E+PT2 = -154.370025439931 +/- 1.814006399873837E-004
E+rPT2 = -154.368709307894 +/- 1.787743418167455E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.5234698069519
Ven = -555.225874745633
Vee = 148.428445209754
Vecp = 0.000000000000000E+000
T = 153.994840643987
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0918 -154.44177886
-0.0941 -154.43548185
-0.0976 -154.43011726
-0.1093 -154.40212964
-0.1436 -154.38680081
-0.1942 -154.38415806
-0.2514 -154.38368671
=========== ===================
Wall time: 110:21:22
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