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CBD/CBD_CIPSI/D2h/AVTZ/double/CBD_D2h.fci.out

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CIPSI output files
2021-04-14 11:41:05 +02:00
Date: 19/02/2021 03:29:03
===============
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
Task server running : tcp://172.28.1.8:41279
* mo_num 276
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.009890 s ] [ CPU TIME: 2.652238 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019276 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056136 s ] [ CPU TIME: 5.502577 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: 0.113173 s ] [ CPU TIME: 9.281646 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.024757 GB ] [ VIRT MEM : 4.929768 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122495 s ] [ CPU TIME: 9.914346 s ] <<<<< ..
AO map initialized : 1318950480
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.034496 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.154567 s ] [ CPU TIME: 12.013498 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.034550 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.158020 s ] [ CPU TIME: 12.238003 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.034580 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.166023 s ] [ CPU TIME: 12.640253 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.034702 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.172327 s ] [ CPU TIME: 12.935165 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.034966 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.176795 s ] [ CPU TIME: 13.225465 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.034966 GB ] [ VIRT MEM : 4.951698 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.178138 s ] [ CPU TIME: 13.318323 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.036442 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.364625 s ] [ CPU TIME: 23.576003 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.036640 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.367867 s ] [ CPU TIME: 23.792570 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.036663 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.386589 s ] [ CPU TIME: 25.045120 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.036667 GB ] [ VIRT MEM : 5.197926 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.388874 s ] [ CPU TIME: 25.197884 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 7839.16673469543 MB
Number of AO integrals : 649659961
cpu time : 7998.19958300000 s
wall time : 127.264966964722 s ( x 62.8468287365928 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 6.642658 GB ] [ VIRT MEM : 13.274052 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 127.609052 s ] [ CPU TIME: 8014.145514 s ] <<<<< ..
Buffers : 527.9827 MB / core
20.31250 % in 82.0848939418793 s 7355.27925872803 MB
45.93750 % in 144.741263151169 s 7454.13746261597 MB
65.93750 % in 209.941802024841 s 7401.34966278076 MB
95.00000 % in 261.103214025497 s 7373.53506469727 MB
Molecular integrals provided:
Size of MO map 7373.51976776123 MB
Number of MO integrals: 387081243
cpu time : 17387.0142020000 s
wall time : 262.721760988235 s ( x 66.1803351827357 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.179313 s ] [ CPU TIME: 25399.424161 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.197840 s ] [ CPU TIME: 25400.606873 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.206248 s ] [ CPU TIME: 25401.145183 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.174122 GB ] [ VIRT MEM : 21.803391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.206833 s ] [ CPU TIME: 25401.182603 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 15.181641 GB ] [ VIRT MEM : 21.810848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.236674 s ] [ CPU TIME: 25403.096482 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.181736 GB ] [ VIRT MEM : 21.811016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.284244 s ] [ CPU TIME: 25406.241633 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 15.181736 GB ] [ VIRT MEM : 21.811016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.284924 s ] [ CPU TIME: 25406.288825 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.181736 GB ] [ VIRT MEM : 21.818474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.285874 s ] [ CPU TIME: 25406.354907 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.291939 s ] [ CPU TIME: 25406.748873 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.292603 s ] [ CPU TIME: 25406.795578 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.294226 s ] [ CPU TIME: 25406.907469 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 15.223408 GB ] [ VIRT MEM : 21.865395 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 390.294838 s ] [ CPU TIME: 25406.949634 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 17.410027 GB ] [ VIRT MEM : 24.053879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.311450 s ] [ CPU TIME: 25488.440048 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 17.410027 GB ] [ VIRT MEM : 24.053879 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.313318 s ] [ CPU TIME: 25488.440978 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 17.412167 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.358180 s ] [ CPU TIME: 25490.559736 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 17.412167 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.359142 s ] [ CPU TIME: 25490.626889 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.421625 s ] [ CPU TIME: 25495.018042 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.434374 s ] [ CPU TIME: 25495.920631 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.547168 s ] [ CPU TIME: 25503.986443 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.549093 s ] [ CPU TIME: 25504.123864 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.566094 s ] [ CPU TIME: 25505.328413 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.578098 s ] [ CPU TIME: 25506.178943 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.578333 s ] [ CPU TIME: 25506.197270 s ] <<<<< ..
* Nuclear repulsion energy 98.83857163661575
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 17.412556 GB ] [ VIRT MEM : 24.120098 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.584088 s ] [ CPU TIME: 25506.603866 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.129055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.652659 s ] [ CPU TIME: 25511.459808 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.129055 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.653324 s ] [ CPU TIME: 25511.507284 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.654500 s ] [ CPU TIME: 25511.570940 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.656009 s ] [ CPU TIME: 25511.676822 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.422981 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.679499 s ] [ CPU TIME: 25513.317639 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.138012 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.680198 s ] [ CPU TIME: 25513.360976 s ] <<<<< ..
* Energy of state 1 -153.6969169887053
* S^2 of state 1 0.000000000000000
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.683891 s ] [ CPU TIME: 25513.621641 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.684767 s ] [ CPU TIME: 25513.683949 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.686080 s ] [ CPU TIME: 25513.776397 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.686415 s ] [ CPU TIME: 25513.800539 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 17.423424 GB ] [ VIRT MEM : 24.153141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.686684 s ] [ CPU TIME: 25513.819704 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6969169887053
* PT2 Energy denominator 98.83857163661575
* 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 : 17.425976 GB ] [ VIRT MEM : 24.173965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 406.739636 s ] [ CPU TIME: 25516.854350 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 17.427319 GB ] [ VIRT MEM : 24.175106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.745017 s ] [ CPU TIME: 25545.037837 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.427319 GB ] [ VIRT MEM : 24.175106 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.751590 s ] [ CPU TIME: 25545.487253 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 1.500000 0.5000000
# Total weight 1.500000 5.0000001E+19
.. >>>>> [ RES MEM : 17.427567 GB ] [ VIRT MEM : 24.175110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.817150 s ] [ CPU TIME: 25549.966708 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 2.5000001E+19
* Correlation ratio 0.1302440223011556E-10
Summary at N_det = 8
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.69691699 98.83857164
# Excit. (au) 0.00000000 252.53548863
# Excit. (eV) 0.00000000 6871.84334699
# PT2 -0.74018716 0.00000000 0.00000000 0.00000000
# rPT2 -0.55645824 0.00000000 0.00000000 0.00000000
#
# E+PT2 -154.43710415 0.00000000 98.83857164 0.00000000
# E+rPT2 -154.25337523 0.00000000 98.83857164 0.00000000
# Excit. (au) 0.00000000 0.00000000 253.27567579 0.00000000
# Excit. (eV) 0.00000000 0.00000000 6891.98487345 0.00000000
# ============ ============================= =============================
N_det = 8
N_states = 2
N_sop = 3
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.696916988705
Variance = 2.44761685272908
PT norm = 0.574609073292995
PT2 = -0.740187162278630
rPT2 = -0.556458237131265
E+PT2 = -154.437104150984 +/- 0.000000000000000E+000
E+rPT2 = -154.253375225837 +/- 0.000000000000000E+000
* State 2
< S^2 > = 0.000000000000000E+000
E = 98.8385716366158
Variance = 0.000000000000000E+000
PT norm = 0.000000000000000E+000
PT2 = 0.000000000000000E+000
rPT2 = 0.000000000000000E+000
E+PT2 = 98.8385716366158 +/- 0.000000000000000E+000
E+rPT2 = 98.8385716366158 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 252.535488625321 6871.84334699013
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 253.275675787600 6891.98487345170
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 253.091946862452 6886.98535279504
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 17.427567 GB ] [ VIRT MEM : 24.175110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.818913 s ] [ CPU TIME: 25550.088228 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 = 98.8385716366158
Ven = -555.304450915036
Vee = 149.356482086955
Vecp = 0.000000000000000E+000
T = 153.412480202760
State 2
---------
Vnn = 98.8385716366158
Ven = 0.000000000000000E+000
Vee = 0.000000000000000E+000
Vecp = 0.000000000000000E+000
T = 0.000000000000000E+000
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.587158 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.877062 s ] [ CPU TIME: 25554.043703 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.587158 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.880345 s ] [ CPU TIME: 25554.260083 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.587158 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.883252 s ] [ CPU TIME: 25554.454470 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.587395 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.906079 s ] [ CPU TIME: 25556.003901 s ] <<<<< ..
* Energy of state 1 -153.7071385556125
* S^2 of state 1 -0.7285693680571119E-18
* Energy of state 2 -153.1213208287538
* S^2 of state 2 -0.7502962070850441E-16
* Saved determinants 8
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 0.4927193
.. >>>>> [ RES MEM : 17.587559 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.980049 s ] [ CPU TIME: 25561.098439 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 17.587559 GB ] [ VIRT MEM : 24.340496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.980380 s ] [ CPU TIME: 25561.122555 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7071385556125
* PT2 Energy denominator -153.1213208287538
.. >>>>> [ RES MEM : 17.596367 GB ] [ VIRT MEM : 24.349453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.992262 s ] [ CPU TIME: 25561.961750 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 17.596367 GB ] [ VIRT MEM : 24.349453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 422.992540 s ] [ CPU TIME: 25561.982078 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) 0.8195927798748016E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3562817520 0.864E-01 2.3477908323 0.2567235403 5.6441
7 -154.4290952782 0.00 2.4301629202 0.3113955981 5.6442
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.604538 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.668542 s ] [ CPU TIME: 25619.984130 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 17.604538 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 428.668744 s ] [ CPU TIME: 25619.985332 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) 0.8195927798748016E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -153.9452375071 0.140 2.3551815751 1.5651111067 5.6762
6 -154.0325530493 0.00 2.4037200073 2.0715225170 5.6763
========== ================= =========== =============== =============== =================
n_d = 11
Using pt2-matching weight in selection
# PT2 weight 2.250000 0.2500000
# Total weight 2.250000 0.4927193
.. >>>>> [ RES MEM : 17.604794 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.376437 s ] [ CPU TIME: 25679.044213 s ] <<<<< ..
* Number of generators 8
.. >>>>> [ RES MEM : 17.604794 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.376713 s ] [ CPU TIME: 25679.063647 s ] <<<<< ..
* Number of selectors 8
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.2463597
* Correlation ratio 0.1822848026293496E-01
Summary at N_det = 8
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.70713856 -153.12132083
# Excit. (au) 0.00000000 0.58581773
# Excit. (eV) 0.00000000 15.94091853
# PT2 -0.72195672 0.00000000 -0.91123222 0.00000000
# rPT2 -0.55052550 0.00000000 -0.29667118 0.00000000
#
# E+PT2 -154.42909528 0.00000000 -154.03255305 0.00000000
# E+rPT2 -154.25766406 0.00000000 -153.41799201 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.39654223 0.00000000
# Excit. (eV) 0.00000000 0.00000000 10.79046788 0.00000000
# ============ ============================= =============================
N_det = 8
N_states = 2
N_sop = 3
* State 1
< S^2 > = -7.285693680571119E-019
E = -153.707138555612
Variance = 2.43016292016366
PT norm = 0.558028312955426
PT2 = -0.721956722550193
rPT2 = -0.550525503988483
E+PT2 = -154.429095278163 +/- 0.000000000000000E+000
E+rPT2 = -154.257664059601 +/- 0.000000000000000E+000
* State 2
< S^2 > = -7.502962070850441E-017
E = -153.121320828754
Variance = 2.40372000734428
PT norm = 1.43927847096872
PT2 = -0.911232220525930
rPT2 = -0.296671183585432
E+PT2 = -154.032553049280 +/- 0.000000000000000E+000
E+rPT2 = -153.417992012339 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.585817726858636 15.9409185250598
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.396542228882899 10.7904678751609
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.839672047261701 22.8486491266573
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.222741488158
Vee = 149.271731497462
Vecp = 0.000000000000000E+000
T = 153.405299798468
State 2
---------
Vnn = 98.8385716366158
Ven = -549.520362015900
Vee = 144.651662642167
Vecp = 0.000000000000000E+000
T = 152.908806908363
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5565 -154.65564460
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
0.0000 98.83857164 253.49421624 6897.93166442
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.604942 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.486428 s ] [ CPU TIME: 25686.417199 s ] <<<<< ..
* Energy of state 1 -153.7172576632286
* S^2 of state 1 0.1709934898157064E-25
* Energy of state 2 -153.2106073886800
* S^2 of state 2 -0.2500834026833288E-16
* Saved determinants 19
--------------------------------------------------------------------------------
* Number of unique beta determinants 11
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.3321094
.. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.572070 s ] [ CPU TIME: 25692.189060 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.572356 s ] [ CPU TIME: 25692.209538 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7172576632286
* PT2 Energy denominator -153.2106073886800
.. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.578348 s ] [ CPU TIME: 25692.615324 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 17.605122 GB ] [ VIRT MEM : 24.356590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 434.578629 s ] [ CPU TIME: 25692.635007 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 19
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8222437698394060E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3245898439 0.114 2.2752001550 0.2279817458 8.0950
18 -154.4190011212 0.00 2.4115487128 0.2884078174 8.0953
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.607845 GB ] [ VIRT MEM : 24.360500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.701863 s ] [ CPU TIME: 25815.769494 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 17.607845 GB ] [ VIRT MEM : 24.360500 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 442.702065 s ] [ CPU TIME: 25815.770075 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 19
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8222437698394060E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -153.8245618418 0.955E-01 2.2827380409 0.8739971728 8.0078
16 -153.9401658343 0.00 2.4073812606 1.1560642322 8.0081
========== ================= =========== =============== =============== =================
n_d = 26
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.3321094
.. >>>>> [ RES MEM : 17.614075 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.740849 s ] [ CPU TIME: 25938.592615 s ] <<<<< ..
* Number of generators 19
.. >>>>> [ RES MEM : 17.614075 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.741131 s ] [ CPU TIME: 25938.612726 s ] <<<<< ..
* Number of selectors 19
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.3321094
* Correlation ratio 0.3600118766839860E-01
Summary at N_det = 19
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.71725766 -153.21060739
# Excit. (au) 0.00000000 0.50665027
# Excit. (eV) 0.00000000 13.78666158
# PT2 -0.70174346 0.00000000 -0.72955845 0.00000000
# rPT2 -0.54465942 0.00000000 -0.33837510 0.00000000
#
# E+PT2 -154.41900112 0.00000000 -153.94016583 0.00000000
# E+rPT2 -154.26191709 0.00000000 -153.54898249 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.47883529 0.00000000
# Excit. (eV) 0.00000000 0.00000000 13.02977692 0.00000000
# ============ ============================= =============================
N_det = 19
N_states = 2
N_sop = 7
* State 1
< S^2 > = 1.709934898157064E-026
E = -153.717257663229
Variance = 2.41154871279313
PT norm = 0.537036141641526
PT2 = -0.701743457953614
rPT2 = -0.544659422630495
E+PT2 = -154.419001121182 +/- 0.000000000000000E+000
E+rPT2 = -154.261917085859 +/- 0.000000000000000E+000
* State 2
< S^2 > = -2.500834026833288E-017
E = -153.210607388680
Variance = 2.40738126060953
PT norm = 1.07520427465721
PT2 = -0.729558445599090
rPT2 = -0.338375097870227
E+PT2 = -153.940165834279 +/- 0.000000000000000E+000
E+rPT2 = -153.548982486550 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.506650274548520 13.7866615791674
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.478835286903043 13.0297769177732
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.712934599308795 19.3999461611036
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.190131662766
Vee = 149.226102642679
Vecp = 0.000000000000000E+000
T = 153.408199720242
State 2
---------
Vnn = 98.8385716366158
Ven = -551.519636544093
Vee = 146.239095898056
Vecp = 0.000000000000000E+000
T = 153.231361620741
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5505 -154.65680606
-0.5565 -154.65622510
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2967 -152.48615864 2.17064741 59.06634776
0.0000 96.69851494 251.35474004 6839.71352903
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.615997 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.820807 s ] [ CPU TIME: 25943.866699 s ] <<<<< ..
* Energy of state 1 -153.7272095898123
* S^2 of state 1 -0.5514947151012142E-18
* Energy of state 2 -153.2649513789810
* S^2 of state 2 0.4270232945064765E-16
* Saved determinants 34
--------------------------------------------------------------------------------
* Number of unique beta determinants 15
* Number of unique alpha determinants 15
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.4650434
.. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.916250 s ] [ CPU TIME: 25950.423551 s ] <<<<< ..
* Number of generators 34
.. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.916536 s ] [ CPU TIME: 25950.444326 s ] <<<<< ..
* Number of selectors 34
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7272095898123
* PT2 Energy denominator -153.2649513789810
.. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.921793 s ] [ CPU TIME: 25950.810994 s ] <<<<< ..
* Number of generators 34
.. >>>>> [ RES MEM : 17.616127 GB ] [ VIRT MEM : 24.368320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 450.922072 s ] [ CPU TIME: 25950.831892 s ] <<<<< ..
* Number of selectors 34
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 34
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8258638225495815E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3163735662 0.116 2.2526660984 0.2139819593 10.0453
33 -154.4097133922 0.00 2.3923000968 0.2704050013 10.0458
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.626713 GB ] [ VIRT MEM : 24.376141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.016985 s ] [ CPU TIME: 26166.433577 s ] <<<<< ..
* Number of generators 34
.. >>>>> [ RES MEM : 17.626713 GB ] [ VIRT MEM : 24.376141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 461.017233 s ] [ CPU TIME: 26166.448543 s ] <<<<< ..
* Number of selectors 34
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 34
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8258638225495815E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -153.6811772443 0.157 2.2631952288 2.8409997028 10.0681
28 -153.7972076274 0.00 2.3852949946 2.3676079790 10.0685
========== ================= =========== =============== =============== =================
n_d = 48
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.4650434
.. >>>>> [ RES MEM : 17.631805 GB ] [ VIRT MEM : 24.380051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.202941 s ] [ CPU TIME: 26382.851789 s ] <<<<< ..
* Number of generators 34
.. >>>>> [ RES MEM : 17.631805 GB ] [ VIRT MEM : 24.380051 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.203191 s ] [ CPU TIME: 26382.870536 s ] <<<<< ..
* Number of selectors 34
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.4650434
* Correlation ratio 0.5337660174889527E-01
Summary at N_det = 34
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.72720959 -153.26495138
# Excit. (au) 0.00000000 0.46225821
# Excit. (eV) 0.00000000 12.57869153
# PT2 -0.68250380 0.00000000 -0.53225625 0.00000000
# rPT2 -0.53723325 0.00000000 -0.15805172 0.00000000
#
# E+PT2 -154.40971339 0.00000000 -153.79720763 0.00000000
# E+rPT2 -154.26444284 0.00000000 -153.42300310 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.61250576 0.00000000
# Excit. (eV) 0.00000000 0.00000000 16.66713731 0.00000000
# ============ ============================= =============================
N_det = 34
N_states = 2
N_sop = 14
* State 1
< S^2 > = -5.514947151012142E-019
E = -153.727209589812
Variance = 2.39230009684912
PT norm = 0.520004808916319
PT2 = -0.682503802358305
rPT2 = -0.537233245824756
E+PT2 = -154.409713392171 +/- 0.000000000000000E+000
E+rPT2 = -154.264442835637 +/- 0.000000000000000E+000
* State 2
< S^2 > = 4.270232945064765E-017
E = -153.264951378981
Variance = 2.38529499459150
PT norm = 1.53870334340186
PT2 = -0.532256248461150
rPT2 = -0.158051724482439
E+PT2 = -153.797207627442 +/- 0.000000000000000E+000
E+rPT2 = -153.423003103463 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.462258210831294 12.5786915256317
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.612505764728448 16.6671373091135
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.841439732173598 22.8967503019317
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.196889784704
Vee = 149.209356068907
Vecp = 0.000000000000000E+000
T = 153.421752489369
State 2
---------
Vnn = 98.8385716366158
Ven = -552.275952218522
Vee = 146.742768690864
Vecp = 0.000000000000000E+000
T = 153.429660512061
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5447 -154.44716361
-0.5505 -154.53481904
-0.5565 -154.57867311
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3384 -153.31258337 1.13458024 30.87351283
-0.2967 -153.32743646 1.20738258 32.85456631
0.0000 50.84793094 205.42660405 5589.94480351
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.633129 GB ] [ VIRT MEM : 24.384579 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.335282 s ] [ CPU TIME: 26391.874499 s ] <<<<< ..
* Energy of state 1 -153.7341496700100
* S^2 of state 1 0.1746989556930181E-18
* Energy of state 2 -153.2937771155687
* S^2 of state 2 -0.1814383759317986E-16
* Saved determinants 66
--------------------------------------------------------------------------------
* Number of unique beta determinants 23
* Number of unique alpha determinants 23
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.5570285
.. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.390820 s ] [ CPU TIME: 26395.640349 s ] <<<<< ..
* Number of generators 66
.. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.391102 s ] [ CPU TIME: 26395.661514 s ] <<<<< ..
* Number of selectors 66
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7341496700100
* PT2 Energy denominator -153.2937771155687
.. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.396178 s ] [ CPU TIME: 26396.020162 s ] <<<<< ..
* Number of generators 66
.. >>>>> [ RES MEM : 17.633282 GB ] [ VIRT MEM : 24.384762 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 471.396451 s ] [ CPU TIME: 26396.040067 s ] <<<<< ..
* Number of selectors 66
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 66
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8335802637040615E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3202730721 0.107 2.2390682909 0.2108427622 12.9086
64 -154.4045091806 0.00 2.3791599541 0.2609349662 12.9095
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 484.363258 s ] [ CPU TIME: 26965.015604 s ] <<<<< ..
* Number of generators 66
.. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 484.363541 s ] [ CPU TIME: 26965.032085 s ] <<<<< ..
* Number of selectors 66
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 66
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8335802637040615E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0181625372 0.298 2.2610088551 2.7692159721 13.0056
58 -154.0457216421 0.00 2.3792037659 1.9334954552 13.0065
========== ================= =========== =============== =============== =================
n_d = 93
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.5570285
.. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.421575 s ] [ CPU TIME: 27536.584937 s ] <<<<< ..
* Number of generators 66
.. >>>>> [ RES MEM : 17.645672 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.421866 s ] [ CPU TIME: 27536.603488 s ] <<<<< ..
* Number of selectors 66
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.5570285
* Correlation ratio 0.6545029813221290E-01
Summary at N_det = 66
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.73414967 -153.29377712
# Excit. (au) 0.00000000 0.44037255
# Excit. (eV) 0.00000000 11.98315225
# PT2 -0.67035951 0.00000000 -0.75194453 0.00000000
# rPT2 -0.53163686 0.00000000 -0.25633056 0.00000000
#
# E+PT2 -154.40450918 0.00000000 -154.04572164 0.00000000
# E+rPT2 -154.26578653 0.00000000 -153.55010767 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.35878754 0.00000000
# Excit. (eV) 0.00000000 0.00000000 9.76311002 0.00000000
# ============ ============================= =============================
N_det = 66
N_states = 2
N_sop = 23
* State 1
< S^2 > = 1.746989556930181E-019
E = -153.734149670010
Variance = 2.37915995414878
PT norm = 0.510817938395733
PT2 = -0.670359510610562
rPT2 = -0.531636863586838
E+PT2 = -154.404509180621 +/- 0.000000000000000E+000
E+rPT2 = -154.265786533597 +/- 0.000000000000000E+000
* State 2
< S^2 > = -1.814383759317986E-017
E = -153.293777115569
Variance = 2.37920376592735
PT norm = 1.39050187169387
PT2 = -0.751944526512747
rPT2 = -0.256330557861915
E+PT2 = -154.045721642081 +/- 0.000000000000000E+000
E+rPT2 = -153.550107673431 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.440372554441240 11.9831522488466
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.358787538539054 9.76311002114479
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.715678860166150 19.4746213317803
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.222234888670
Vee = 149.214052284690
Vecp = 0.000000000000000E+000
T = 153.435461297354
State 2
---------
Vnn = 98.8385716366158
Ven = -552.930405976427
Vee = 147.230107595458
Vecp = 0.000000000000000E+000
T = 153.567949628785
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5372 -154.39343317
-0.5447 -154.42508718
-0.5505 -154.48908231
-0.5565 -154.53274096
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1581 -153.21859392 1.17483925 31.96901693
-0.3384 -153.32719682 1.09789036 29.87513011
-0.2967 -153.35820736 1.13087495 30.77268681
0.0000 49.40102114 203.93376210 5549.32248897
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.646809 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.522162 s ] [ CPU TIME: 27543.048475 s ] <<<<< ..
* Energy of state 1 -153.7451150210113
* S^2 of state 1 0.3293774112810161E-18
* Energy of state 2 -153.4467216197652
* S^2 of state 2 0.7237508854591495E-18
* Saved determinants 131
--------------------------------------------------------------------------------
* Number of unique beta determinants 44
* Number of unique alpha determinants 44
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.4965545
.. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.629683 s ] [ CPU TIME: 27550.287346 s ] <<<<< ..
* Number of generators 131
.. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.629982 s ] [ CPU TIME: 27550.308787 s ] <<<<< ..
* Number of selectors 131
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7451150210113
* PT2 Energy denominator -153.4467216197652
.. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.635189 s ] [ CPU TIME: 27550.671906 s ] <<<<< ..
* Number of generators 131
.. >>>>> [ RES MEM : 17.647881 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 497.635465 s ] [ CPU TIME: 27550.691649 s ] <<<<< ..
* Number of selectors 131
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 131
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8492562312632800E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3009992888 0.124 2.1806117391 0.1964399294 16.5688
99 -154.3934371481 0.611E-02 2.3500883046 0.2468625030 20.0213
127 -154.3988285890 0.00 2.3594462701 0.2497805217 20.0217
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.648804 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 517.708495 s ] [ CPU TIME: 28729.764562 s ] <<<<< ..
* Number of generators 131
.. >>>>> [ RES MEM : 17.648804 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 517.708743 s ] [ CPU TIME: 28729.779909 s ] <<<<< ..
* Number of selectors 131
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 131
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8492562312632800E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1590712127 0.326 2.2831896091 1.5984359203 15.5589
89 -154.1569692302 0.359E-01 2.3244944183 1.3000752031 17.0404
116 -154.1392381189 0.296E-01 2.3127913305 1.1541977807 18.0631
118 -154.1375775062 0.291E-01 2.3128686514 1.1381346935 19.1466
124 -154.1499820165 0.00 2.3362774123 1.1991543376 19.1467
========== ================= =========== =============== =============== =================
n_d = 185
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.4965545
.. >>>>> [ RES MEM : 17.649055 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.889441 s ] [ CPU TIME: 29920.485161 s ] <<<<< ..
* Number of generators 131
.. >>>>> [ RES MEM : 17.649055 GB ] [ VIRT MEM : 24.398708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 536.889722 s ] [ CPU TIME: 29920.503589 s ] <<<<< ..
* Number of selectors 131
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.4965545
* Correlation ratio 0.8437133868231732E-01
Summary at N_det = 131
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.74511502 -153.44672162
# Excit. (au) 0.00000000 0.29839340
# Excit. (eV) 0.00000000 8.11970120
# PT2 -0.65371357 0.00000000 -0.70326040 0.00000000
# rPT2 -0.52306270 0.00000000 -0.31978674 0.00000000
#
# E+PT2 -154.39882859 0.00000000 -154.14998202 0.00000000
# E+rPT2 -154.26817772 0.00000000 -153.76650836 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.24884657 0.00000000
# Excit. (eV) 0.00000000 0.00000000 6.77146279 0.00000000
# ============ ============================= =============================
N_det = 131
N_states = 2
N_sop = 47
* State 1
< S^2 > = 3.293774112810161E-019
E = -153.745115021011
Variance = 2.35944627014396
PT norm = 0.499780473506615
PT2 = -0.653713568034400
rPT2 = -0.523062695157051
E+PT2 = -154.398828589046 +/- 0.000000000000000E+000
E+rPT2 = -154.268177716168 +/- 0.000000000000000E+000
* State 2
< S^2 > = 7.237508854591495E-019
E = -153.446721619765
Variance = 2.33627741234001
PT norm = 1.09505905665202
PT2 = -0.703260396743214
rPT2 = -0.319786740172543
E+PT2 = -154.149982016508 +/- 0.000000000000000E+000
E+rPT2 = -153.766508359938 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.298393401246074 8.11970119645588
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.248846572537259 6.77146278814138
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.501669356230593 13.6511238351803
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.238260339439
Vee = 149.203430739633
Vecp = 0.000000000000000E+000
T = 153.451142942179
State 2
---------
Vnn = 98.8385716366158
Ven = -552.341420319846
Vee = 146.779802703843
Vecp = 0.000000000000000E+000
T = 153.276324359622
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5316 -154.41405057
-0.5372 -154.40667459
-0.5447 -154.41796546
-0.5505 -154.45885909
-0.5565 -154.49533784
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2563 -152.67595946 1.73809111 47.29588666
-0.1581 -153.07757032 1.32910427 36.16678354
-0.3384 -153.23338378 1.18458168 32.23412189
-0.2967 -153.25331480 1.20554429 32.80454387
0.0000 46.92669417 201.42203200 5480.97480513
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.697453 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 537.050921 s ] [ CPU TIME: 29931.166228 s ] <<<<< ..
* Energy of state 1 -153.7621266170707
* S^2 of state 1 0.1375102371755595E-17
* Energy of state 2 -153.5783268952338
* S^2 of state 2 -0.1100697827231561E-18
* Saved determinants 296
--------------------------------------------------------------------------------
* Number of unique beta determinants 105
* Number of unique alpha determinants 105
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.2288835
.. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 537.131677 s ] [ CPU TIME: 29936.311728 s ] <<<<< ..
* Number of generators 296
.. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 537.131979 s ] [ CPU TIME: 29936.333046 s ] <<<<< ..
* Number of selectors 296
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7621266170707
* PT2 Energy denominator -153.5783268952338
.. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 537.138221 s ] [ CPU TIME: 29936.762018 s ] <<<<< ..
* Number of generators 296
.. >>>>> [ RES MEM : 17.697456 GB ] [ VIRT MEM : 24.465179 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 537.138495 s ] [ CPU TIME: 29936.781508 s ] <<<<< ..
* Number of selectors 296
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 296
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8890473067760468E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3216015395 0.911E-01 2.2581184633 0.1849468750 24.3220
130 -154.3884265040 0.456E-02 2.3219552819 0.2242530881 25.3908
146 -154.3887693712 0.417E-02 2.3225169657 0.2244185936 26.5503
158 -154.3890194924 0.390E-02 2.3224620852 0.2245539389 27.5855
168 -154.3891000269 0.371E-02 2.3224068134 0.2245744042 28.6848
188 -154.3902652510 0.332E-02 2.3245803029 0.2251527178 29.9078
193 -154.3897300446 0.332E-02 2.3242942069 0.2247785285 31.4368
201 -154.3897593236 0.321E-02 2.3253301602 0.2246715229 32.5928
203 -154.3898652755 0.318E-02 2.3253081749 0.2247507696 35.2330
231 -154.3894089619 0.295E-02 2.3281998734 0.2240892892 36.7588
249 -154.3902116954 0.274E-02 2.3278311104 0.2247128388 38.2802
273 -154.3897682443 0.265E-02 2.3312369568 0.2239633990 39.9208
290 -154.3897753548 0.00 2.3303466889 0.2240214338 40.6330
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.696980 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 577.810590 s ] [ CPU TIME: 32635.080313 s ] <<<<< ..
* Number of generators 296
.. >>>>> [ RES MEM : 17.696980 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 577.810897 s ] [ CPU TIME: 32635.101139 s ] <<<<< ..
* Number of selectors 296
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 296
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8890473067760468E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.0992003312 0.120 2.1768994556 0.1726651519 19.1150
4 -154.1432531721 0.941E-01 2.2540293551 0.1996018747 20.9008
67 -154.1793760286 0.139E-01 2.3136358969 0.2175306253 22.0577
125 -154.1870903199 0.933E-02 2.3321805379 0.2210197914 23.6897
142 -154.1891065816 0.854E-02 2.3355309179 0.2221570055 24.7267
146 -154.1873879199 0.845E-02 2.3326022393 0.2210352116 25.7480
152 -154.1865714378 0.825E-02 2.3315450916 0.2203102496 26.7498
160 -154.1859276892 0.796E-02 2.3305981687 0.2197579308 28.3196
166 -154.1867766444 0.776E-02 2.3327724514 0.2201609891 32.5600
203 -154.1880325223 0.701E-02 2.3362982647 0.2208939716 34.5780
232 -154.1869211381 0.667E-02 2.3330457154 0.2204912002 35.6386
236 -154.1877267604 0.659E-02 2.3343051734 0.2210397171 37.4116
266 -154.1845872816 0.623E-02 2.3275515903 0.2190686142 39.3326
286 -154.1853807302 0.600E-02 2.3286738208 0.2196772199 40.3443
289 -154.1892096369 0.00 2.3453986545 0.2206754416 40.5936
========== ================= =========== =============== =============== =================
n_d = 418
Using pt2-matching weight in selection
# PT2 weight 3.375000 0.1250000
# Total weight 3.375000 0.2288835
.. >>>>> [ RES MEM : 17.696983 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 618.432434 s ] [ CPU TIME: 35327.029594 s ] <<<<< ..
* Number of generators 296
.. >>>>> [ RES MEM : 17.696983 GB ] [ VIRT MEM : 24.464268 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 618.432679 s ] [ CPU TIME: 35327.045155 s ] <<<<< ..
* Number of selectors 296
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 2.362226 0.2381229
# Total weight 2.362226 0.4360191
* Correlation ratio 0.1128222437952283
Summary at N_det = 296
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.76212662 -153.57832690
# Excit. (au) 0.00000000 0.18379972
# Excit. (eV) 0.00000000 5.00144713
# PT2 -0.62764874 0.00000000 -0.61088274 0.00000000
# rPT2 -0.51277594 0.00000000 -0.50044649 0.00000000
#
# E+PT2 -154.38977535 0.00000000 -154.18920964 0.00000000
# E+rPT2 -154.27490255 0.00000000 -154.07877339 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.20056572 0.00000000
# Excit. (eV) 0.00000000 0.00000000 5.45767330 0.00000000
# ============ ============================= =============================
N_det = 296
N_states = 2
N_sop = 94
* State 1
< S^2 > = 1.375102371755595E-018
E = -153.762126617071
Variance = 2.33034668891866
PT norm = 0.473309025666837
PT2 = -0.627648737679455
rPT2 = -0.512775937053934
E+PT2 = -154.389775354750 +/- 0.000000000000000E+000
E+rPT2 = -154.274902554125 +/- 0.000000000000000E+000
* State 2
< S^2 > = -1.100697827231561E-019
E = -153.578326895234
Variance = 2.34539865452557
PT norm = 0.469761047372201
PT2 = -0.610882741649756
rPT2 = -0.500446491194183
E+PT2 = -154.189209636884 +/- 0.000000000000000E+000
E+rPT2 = -154.078773386428 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.183799721836920 5.00144713346650
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.200565717866618 5.45767330151722
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.196129167696654 5.33694857512326
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.316519188429
Vee = 149.237214640144
Vecp = 0.000000000000000E+000
T = 153.478606294598
State 2
---------
Vnn = 98.8385716366158
Ven = -553.974903190697
Vee = 148.215163731564
Vecp = 0.000000000000000E+000
T = 153.342840927284
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5231 -154.61012334
-0.5316 -154.52508892
-0.5372 -154.49102888
-0.5447 -154.47330999
-0.5505 -154.48578513
-0.5565 -154.50439097
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3198 -153.21376646 1.39635688 37.99682091
-0.2563 -153.05582441 1.46926450 39.98073918
-0.1581 -153.09575170 1.39527718 37.96744088
-0.3384 -153.07832720 1.39498279 37.95942997
-0.2967 -153.02510483 1.46068030 39.74715103
0.0000 5.57676800 160.08115898 4356.03191178
=========== =================== =================== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 618.872618 s ] [ CPU TIME: 35357.442728 s ] <<<<< ..
* Energy of state 1 -153.7815472559799
* S^2 of state 1 0.9932505561377171E-18
* Energy of state 2 -153.5889712152328
* S^2 of state 2 -0.2219955710451558E-17
* Saved determinants 716
--------------------------------------------------------------------------------
* Number of unique beta determinants 244
* Number of unique alpha determinants 244
Using pt2-matching weight in selection
# PT2 weight 2.362226 0.2381229
# Total weight 2.362226 0.4360366
.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 619.049298 s ] [ CPU TIME: 35368.838528 s ] <<<<< ..
* Number of generators 716
.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 619.049578 s ] [ CPU TIME: 35368.859483 s ] <<<<< ..
* Number of selectors 716
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7815472559799
* PT2 Energy denominator -153.5889712152328
.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 619.055396 s ] [ CPU TIME: 35369.270692 s ] <<<<< ..
* Number of generators 716
.. >>>>> [ RES MEM : 17.844276 GB ] [ VIRT MEM : 24.604824 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 619.055672 s ] [ CPU TIME: 35369.290819 s ] <<<<< ..
* Number of selectors 716
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 716
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9903366610407829E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2977373159 0.108 2.1466628500 0.1651196791 47.2314
292 -154.3814342930 0.270E-02 2.2848962522 0.2066814736 48.4234
293 -154.3814681451 0.269E-02 2.2848647169 0.2067090070 49.8434
320 -154.3811952167 0.262E-02 2.2854504462 0.2064315869 51.0654
327 -154.3815365418 0.257E-02 2.2862632076 0.2065828248 52.7421
329 -154.3815962162 0.255E-02 2.2861987286 0.2066324657 54.4327
356 -154.3813923203 0.248E-02 2.2870805165 0.2064103918 55.5294
357 -154.3814202213 0.248E-02 2.2870485162 0.2064337485 56.5335
367 -154.3808120064 0.256E-02 2.2856248214 0.2062090328 57.6394
387 -154.3805455094 0.249E-02 2.2850959212 0.2060888616 58.9594
395 -154.3807643949 0.244E-02 2.2849047412 0.2062642519 60.4464
404 -154.3805358033 0.241E-02 2.2854640821 0.2060363963 61.4944
417 -154.3805687060 0.236E-02 2.2869674308 0.2058988852 62.5864
422 -154.3806964817 0.233E-02 2.2868334139 0.2060037414 65.0525
443 -154.3812259828 0.222E-02 2.2873085003 0.2063201771 66.1885
460 -154.3812325733 0.217E-02 2.2865973801 0.2063968972 67.7553
466 -154.3813860175 0.214E-02 2.2874118319 0.2064111609 70.5724
492 -154.3814301379 0.205E-02 2.2873317378 0.2064301619 72.3034
494 -154.3814703113 0.204E-02 2.2872844692 0.2064638405 74.6404
515 -154.3818776289 0.196E-02 2.2881080766 0.2066594678 75.8614
530 -154.3809311380 0.205E-02 2.2870495454 0.2061268051 77.3892
556 -154.3810566449 0.198E-02 2.2871181957 0.2062046310 79.6674
564 -154.3810913093 0.196E-02 2.2870761238 0.2062251822 84.6826
608 -154.3809738674 0.188E-02 2.2865989262 0.2061901306 87.0064
630 -154.3812401420 0.182E-02 2.2873855571 0.2062826584 88.3784
643 -154.3814446006 0.179E-02 2.2871484203 0.2064538236 89.7485
649 -154.3814394085 0.177E-02 2.2871469006 0.2064430493 90.8653
664 -154.3812849109 0.177E-02 2.2863730262 0.2064223876 91.8785
684 -154.3813388723 0.174E-02 2.2860133439 0.2065025445 92.9096
698 -154.3815388251 0.173E-02 2.2870585478 0.2065197320 94.1792
706 -154.3826700195 0.00 2.2923387631 0.2068965642 94.5673
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.583641 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 713.652139 s ] [ CPU TIME: 41949.877244 s ] <<<<< ..
* Number of generators 716
.. >>>>> [ RES MEM : 17.583641 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 713.652418 s ] [ CPU TIME: 41949.895565 s ] <<<<< ..
* Number of selectors 716
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 716
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9903366610407829E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1109177763 0.107 2.2852550886 0.1619921344 27.7747
7 -154.1791891691 0.493E-01 2.3546299658 0.2019176241 44.1141
237 -154.1874929989 0.620E-02 2.3351440499 0.2060947659 45.8531
292 -154.1862897375 0.563E-02 2.3366593946 0.2049723792 47.6892
296 -154.1859335745 0.563E-02 2.3377771541 0.2045774717 54.0909
351 -154.1885991317 0.510E-02 2.3441581602 0.2058926924 55.7575
360 -154.1874672329 0.507E-02 2.3423149148 0.2052274572 58.0771
375 -154.1877166850 0.497E-02 2.3422557667 0.2054447367 59.2621
385 -154.1869617703 0.492E-02 2.3404561783 0.2050531178 60.8921
410 -154.1882983051 0.477E-02 2.3430707344 0.2058597121 62.4546
427 -154.1884325108 0.468E-02 2.3434891892 0.2059145258 64.2753
444 -154.1894012536 0.454E-02 2.3461444300 0.2063310046 65.8743
449 -154.1899438603 0.451E-02 2.3470010461 0.2066646234 67.6826
459 -154.1902544481 0.446E-02 2.3475777085 0.2068516627 69.3662
485 -154.1901326801 0.434E-02 2.3478785425 0.2067306323 70.3981
490 -154.1900848357 0.432E-02 2.3484650495 0.2066207729 72.5052
508 -154.1904557227 0.423E-02 2.3493860186 0.2067945702 73.6891
514 -154.1907793749 0.419E-02 2.3497506043 0.2070056040 78.5572
549 -154.1901075128 0.407E-02 2.3488626917 0.2065636753 80.1991
567 -154.1907379364 0.399E-02 2.3501251419 0.2069192704 81.7441
591 -154.1899729176 0.391E-02 2.3482354884 0.2065110036 83.0852
598 -154.1894329213 0.389E-02 2.3474780980 0.2061514612 85.1772
612 -154.1904183047 0.383E-02 2.3489394487 0.2067599287 87.0512
630 -154.1895578863 0.376E-02 2.3478022909 0.2061787687 89.0282
639 -154.1899578482 0.373E-02 2.3482583766 0.2064402303 90.1030
667 -154.1908743419 0.364E-02 2.3484387610 0.2071386487 91.4254
673 -154.1905474264 0.362E-02 2.3477084832 0.2069590963 92.4569
687 -154.1906310416 0.359E-02 2.3481141140 0.2070036368 93.4691
695 -154.1901169578 0.358E-02 2.3470096619 0.2067153137 94.5477
708 -154.1879462863 0.00 2.3424096902 0.2054946899 95.0043
========== ================= =========== =============== =============== =================
n_d = 1012
Using pt2-matching weight in selection
# PT2 weight 2.362226 0.2381229
# Total weight 2.362226 0.4360366
.. >>>>> [ RES MEM : 17.583908 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 808.687035 s ] [ CPU TIME: 48538.859039 s ] <<<<< ..
* Number of generators 716
.. >>>>> [ RES MEM : 17.583908 GB ] [ VIRT MEM : 24.328537 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 808.687313 s ] [ CPU TIME: 48538.876026 s ] <<<<< ..
* Number of selectors 716
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.582448 0.4739491
# Total weight 1.582448 0.8678677
* Correlation ratio 0.1452372956112624
Summary at N_det = 716
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.78154726 -153.58897122
# Excit. (au) 0.00000000 0.19257604
# Excit. (eV) 0.00000000 5.24026303
# PT2 -0.60112276 0.00000000 -0.59897507 0.00000000
# rPT2 -0.49807314 0.00000000 -0.49687077 0.00000000
#
# E+PT2 -154.38267002 0.00000000 -154.18794629 0.00000000
# E+rPT2 -154.27962040 0.00000000 -154.08584198 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.19472373 0.00000000
# Excit. (eV) 0.00000000 0.00000000 5.29870474 0.00000000
# ============ ============================= =============================
N_det = 716
N_states = 2
N_sop = 197
* State 1
< S^2 > = 9.932505561377171E-019
E = -153.781547255980
Variance = 2.29233876311441
PT norm = 0.454858839807052
PT2 = -0.601122763562492
rPT2 = -0.498073141823506
E+PT2 = -154.382670019542 +/- 0.000000000000000E+000
E+rPT2 = -154.279620397803 +/- 0.000000000000000E+000
* State 2
< S^2 > = -2.219955710451558E-018
E = -153.588971215233
Variance = 2.34240969015840
PT norm = 0.453315221330813
PT2 = -0.598975071083924
rPT2 = -0.496870766920158
E+PT2 = -154.187946286317 +/- 0.000000000000000E+000
E+rPT2 = -154.085841982153 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 0.192576040747156 5.24026302838355
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.194723733225724 5.29870474028143
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193778415650513 5.27298132879036
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.429000980765
Vee = 149.279581132362
Vecp = 0.000000000000000E+000
T = 153.529300955807
State 2
---------
Vnn = 98.8385716366158
Ven = -554.377077100804
Vee = 148.496355450058
Vecp = 0.000000000000000E+000
T = 153.453178798897
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5128 -154.43944247
-0.5231 -154.50355292
-0.5316 -154.49525808
-0.5372 -154.48367021
-0.5447 -154.47521259
-0.5505 -154.48243536
-0.5565 -154.49489222
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5004 -155.06807056 -0.62862809 -17.10584833
-0.3198 -153.20241536 1.30113756 35.40577012
-0.2563 -153.05471994 1.44053814 39.19905474
-0.1581 -153.09201200 1.39165821 37.86896360
-0.3384 -153.05056910 1.42464348 38.76653894
-0.2967 -152.98376316 1.49867220 40.78096368
0.0000 -7.16723647 147.32765575 4008.99127691
=========== =================== =================== ===================
* Number of unique alpha determinants 541
* Number of unique beta determinants 541
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 808.787643 s ] [ CPU TIME: 48545.289724 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 808.788458 s ] [ CPU TIME: 48545.347349 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 808.789046 s ] [ CPU TIME: 48545.388316 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.668037 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 808.789328 s ] [ CPU TIME: 48545.408356 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1731
* Number of threads for diagonalization 72
* Memory(Gb) 0.4890687763690948E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.7815856344 0.000034 0.161E-01 -153.5889730257 0.000002 0.858E-02
2 -153.8092318738 0.000006 0.560E-03 -153.5990450428 0.000006 0.195E-01
3 -153.8094976947 0.000001 0.238E-04 -153.5991766307 0.000003 0.809E-02
4 -153.8095173877 0.000000 0.127E-05 -153.5993074822 0.000004 0.101E-03
5 -153.8095186750 0.000000 0.468E-07 -153.5993285720 0.000002 0.367E-05
6 -153.8095187298 0.000000 0.186E-08 -153.5993310162 0.000001 0.124E-06
7 -153.8095187320 0.000000 0.126E-09 -153.5993311428 0.000000 0.148E-07
8 -153.8095187322 0.000000 0.151E-10 -153.5993311567 0.000000 0.348E-08
9 -153.8095187322 0.000000 0.106E-11 -153.5993311608 0.000000 0.469E-09
10 -153.8095187322 0.000000 0.342E-13 -153.5993311613 0.000000 0.248E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.670124 GB ] [ VIRT MEM : 24.411869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 809.057152 s ] [ CPU TIME: 48564.247354 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.670124 GB ] [ VIRT MEM : 24.411869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 809.057465 s ] [ CPU TIME: 48564.270207 s ] <<<<< ..
* Energy of state 1 -153.8095187322147
* S^2 of state 1 0.4619937341101589E-12
* Energy of state 2 -153.5993311612629
* S^2 of state 2 0.3419739400934932E-10
* Saved determinants 1731
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.582448 0.4739491
# Total weight 1.582448 0.8452861
.. >>>>> [ RES MEM : 17.670040 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 809.267059 s ] [ CPU TIME: 48576.360835 s ] <<<<< ..
* Number of generators 1731
.. >>>>> [ RES MEM : 17.670040 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 809.267352 s ] [ CPU TIME: 48576.382273 s ] <<<<< ..
* Number of selectors 1731
* Number of comb teeth 54
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8095187322147
* PT2 Energy denominator -153.5993311612629
.. >>>>> [ RES MEM : 17.670288 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 809.281309 s ] [ CPU TIME: 48577.355979 s ] <<<<< ..
* Number of generators 1731
.. >>>>> [ RES MEM : 17.670288 GB ] [ VIRT MEM : 24.410660 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 809.281596 s ] [ CPU TIME: 48577.376609 s ] <<<<< ..
* Number of selectors 1731
* Number of comb teeth 42
* pt2_n_tasks_max 1
* Number of tasks 1731
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1235133125260472
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3742792581 0.489E-03 2.2345133774 0.1851661162 105.8744
27 -154.3739945966 0.694E-04 2.2335692305 0.1850776269 107.6894
28 -154.3739406891 0.633E-04 2.2333248977 0.1850639308 110.4039
29 -154.3739477468 0.614E-04 2.2333326800 0.1850672234 111.7352
30 -154.3739593670 0.605E-04 2.2333390715 0.1850722963 114.8019
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.702454 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 924.382893 s ] [ CPU TIME: 56494.294883 s ] <<<<< ..
* Number of generators 1730
.. >>>>> [ RES MEM : 17.702454 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 924.383246 s ] [ CPU TIME: 56494.315376 s ] <<<<< ..
* Number of selectors 1730
* Number of comb teeth 19
* pt2_n_tasks_max 1
* Number of tasks 1730
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1235125776380301
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1851242550 0.420E-03 2.3261719740 0.1951630617 102.6401
201 -154.1850490366 0.868E-05 2.3260328173 0.1951305881 106.8304
221 -154.1850498992 0.836E-05 2.3260369450 0.1951307702 107.8887
245 -154.1850483970 0.766E-05 2.3260349463 0.1951301079 110.9623
========== ================= =========== =============== =============== =================
n_d = 2448
Using pt2-matching weight in selection
# PT2 weight 1.582448 0.4739491
# Total weight 1.582448 0.8452861
.. >>>>> [ RES MEM : 17.702705 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1036.369905 s ] [ CPU TIME: 64155.408954 s ] <<<<< ..
* Number of generators 1731
.. >>>>> [ RES MEM : 17.702705 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1036.370192 s ] [ CPU TIME: 64155.428112 s ] <<<<< ..
* Number of selectors 1731
* Number of comb teeth 54
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.9964190 1.003594
# Total weight 0.9964190 1.789905
* Correlation ratio 0.1912094993199208
Summary at N_det = 1731
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.80951873 -153.59933116
# Excit. (au) 0.00000000 0.21018757
# Excit. (eV) 0.00000000 5.71949736
# PT2 -0.56443778 0.00005856 -0.58571379 0.00000727
# rPT2 -0.47629025 0.00004942 -0.49008417 0.00000608
#
# E+PT2 -154.37395651 0.00005856 -154.18504496 0.00000727
# E+rPT2 -154.28580898 0.00004942 -154.08941534 0.00000608
# Excit. (au) 0.00000000 0.00008282 0.18891155 0.00005901
# Excit. (eV) 0.00000000 0.00225365 5.14054725 0.00160579
# ============ ============================= =============================
N_det = 1731
N_states = 2
N_sop = 429
* State 1
< S^2 > = 4.619937341101589E-013
E = -153.809518732215
Variance = 2.23333964534193
PT norm = 0.430198824018377
PT2 = -0.564437778035699
rPT2 = -0.476290251479113
E+PT2 = -154.373956510250 +/- 5.856253701125952E-005
E+rPT2 = -154.285808983694 +/- 4.941690043748898E-005
* State 2
< S^2 > = 3.419739400934932E-011
E = -153.599331161263
Variance = 2.32602567913476
PT norm = 0.441734048493296
PT2 = -0.585713794017388
rPT2 = -0.490084174107390
E+PT2 = -154.185044955280 +/- 7.267007720743554E-006
E+rPT2 = -154.089415335370 +/- 6.080521772630311E-006
-----
Variational Energy difference (au | eV)
Delta E = 0.210187570951803 5.71949736224257
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.188911554970113 5.14054725241802
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.196393648323522 5.34414546236490
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.454627657879
Vee = 149.237519830291
Vecp = 0.000000000000000E+000
T = 153.569017458757
State 2
---------
Vnn = 98.8385716366158
Ven = -554.412594061299
Vee = 148.503587985937
Vecp = 0.000000000000000E+000
T = 153.471103277484
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4981 -154.42112450
-0.5128 -154.42773056
-0.5231 -154.45840603
-0.5316 -154.46348907
-0.5372 -154.46214491
-0.5447 -154.46062653
-0.5505 -154.46672929
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4969 -154.34745997 0.07366453 2.00451485
-0.5004 -154.56132866 -0.13359810 -3.63539079
-0.3198 -153.19142683 1.26697920 34.47627345
-0.2563 -153.04742759 1.41606148 38.53301068
-0.1581 -153.08649668 1.37564822 37.43330946
-0.3384 -153.03507023 1.42555630 38.79137798
-0.2967 -152.96208954 1.50463975 40.94334910
=========== =================== =================== ===================
* Number of unique alpha determinants 1199
* Number of unique beta determinants 1199
.. >>>>> [ RES MEM : 17.703476 GB ] [ VIRT MEM : 24.438030 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1036.467038 s ] [ CPU TIME: 64162.012842 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 4182
* Number of threads for diagonalization 72
* Memory(Gb) 0.1114398241043091E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8095474782 0.000023 0.169E-01 -153.5993406369 0.000008 0.188E-01
2 -153.8416722264 0.000003 0.933E-03 -153.6251986086 0.000018 0.196E-01
3 -153.8420089409 0.000001 0.568E-04 -153.6265022820 0.000010 0.539E-01
4 -153.8420465402 0.000000 0.200E-05 -153.6269271262 0.000010 0.213E-02
5 -153.8420488398 0.000000 0.127E-06 -153.6270927162 0.000006 0.287E-04
6 -153.8420489953 0.000000 0.538E-08 -153.6271159388 0.000002 0.205E-05
7 -153.8420490023 0.000000 0.161E-09 -153.6271177199 0.000001 0.116E-06
8 -153.8420490025 0.000000 0.745E-11 -153.6271178406 0.000000 0.226E-07
9 -153.8420490026 0.000000 0.481E-12 -153.6271178609 0.000000 0.602E-08
10 -153.8420490026 -0.000000 0.296E-13 -153.6271178671 0.000000 0.565E-09
11 -153.8420490026 -0.000000 0.163E-14 -153.6271178676 0.000000 0.337E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.710979 GB ] [ VIRT MEM : 24.441792 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1036.674101 s ] [ CPU TIME: 64176.678290 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.709553 GB ] [ VIRT MEM : 24.439911 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1036.674645 s ] [ CPU TIME: 64176.718062 s ] <<<<< ..
* Energy of state 1 -153.8420490025509
* S^2 of state 1 -0.1289364769005302E-11
* Energy of state 2 -153.6271178676358
* S^2 of state 2 0.3792176826556260E-10
* Saved determinants 4182
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9964190 1.003594
# Total weight 0.9964190 1.593812
.. >>>>> [ RES MEM : 17.710537 GB ] [ VIRT MEM : 24.440891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1036.940714 s ] [ CPU TIME: 64188.834475 s ] <<<<< ..
* Number of generators 4182
.. >>>>> [ RES MEM : 17.710537 GB ] [ VIRT MEM : 24.440891 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1036.940990 s ] [ CPU TIME: 64188.854467 s ] <<<<< ..
* Number of selectors 4182
* Number of comb teeth 66
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8420490025509
* PT2 Energy denominator -153.6271178676358
.. >>>>> [ RES MEM : 17.710682 GB ] [ VIRT MEM : 24.440784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1036.955221 s ] [ CPU TIME: 64189.859618 s ] <<<<< ..
* Number of generators 4177
.. >>>>> [ RES MEM : 17.710682 GB ] [ VIRT MEM : 24.440784 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1036.955506 s ] [ CPU TIME: 64189.880650 s ] <<<<< ..
* Number of selectors 4177
* Number of comb teeth 57
* pt2_n_tasks_max 1
* Number of tasks 4177
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1826229497417808
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3658416422 0.101E-03 2.1603886156 0.1628119334 217.4978
40 -154.3657167977 0.670E-04 2.1595264031 0.1627819466 219.8901
41 -154.3657220253 0.659E-04 2.1594824165 0.1627865271 221.4097
42 -154.3657317449 0.651E-04 2.1595070208 0.1627897359 229.2134
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 17.781017 GB ] [ VIRT MEM : 24.503605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1269.777139 s ] [ CPU TIME: 80866.338417 s ] <<<<< ..
* Number of generators 4172
.. >>>>> [ RES MEM : 17.781017 GB ] [ VIRT MEM : 24.503605 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1269.777433 s ] [ CPU TIME: 80866.360236 s ] <<<<< ..
* Number of selectors 4172
* Number of comb teeth 35
* pt2_n_tasks_max 1
* Number of tasks 4172
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1826220469176769
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1807980276 0.296E-03 2.2807470205 0.1734470571 213.6269
257 -154.1810378984 0.895E-05 2.2814061811 0.1735243131 222.8428
295 -154.1810447863 0.682E-05 2.2814297117 0.1735265479 223.9438
304 -154.1810452573 0.693E-05 2.2814317230 0.1735266880 227.0067
========== ================= =========== =============== =============== =================
n_d = 5914
Using pt2-matching weight in selection
# PT2 weight 0.9964190 1.003594
# Total weight 0.9964190 1.593812
.. >>>>> [ RES MEM : 17.780365 GB ] [ VIRT MEM : 24.502464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1497.765132 s ] [ CPU TIME: 97196.215578 s ] <<<<< ..
* Number of generators 4182
.. >>>>> [ RES MEM : 17.780365 GB ] [ VIRT MEM : 24.502464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1497.765421 s ] [ CPU TIME: 97196.237108 s ] <<<<< ..
* Number of selectors 4182
* Number of comb teeth 66
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 0.8640139 1.157389
# Total weight 0.8640139 1.838054
* Correlation ratio 0.2437147351832525
Summary at N_det = 4182
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.84204900 -153.62711787
# Excit. (au) 0.00000000 0.21493113
# Excit. (eV) 0.00000000 5.84857636
# PT2 -0.52368274 0.00006507 -0.55393051 0.00000717
# rPT2 -0.45036753 0.00005596 -0.47202172 0.00000611
#
# E+PT2 -154.36573174 0.00006507 -154.18104837 0.00000717
# E+rPT2 -154.29241653 0.00005596 -154.09913959 0.00000611
# Excit. (au) 0.00000000 0.00009203 0.18468337 0.00006547
# Excit. (eV) 0.00000000 0.00250414 5.02549248 0.00178140
# ============ ============================= =============================
N_det = 4182
N_states = 2
N_sop = 980
* State 1
< S^2 > = -1.289364769005302E-012
E = -153.842049002551
Variance = 2.15950702084629
PT norm = 0.403472100540059
PT2 = -0.523682742327556
rPT2 = -0.450367530906889
E+PT2 = -154.365731744878 +/- 6.507170361589512E-005
E+rPT2 = -154.292416533458 +/- 5.596171139637254E-005
* State 2
< S^2 > = 3.792176826556260E-011
E = -153.627117867636
Variance = 2.28144553505182
PT norm = 0.416566400147344
PT2 = -0.553930505671376
rPT2 = -0.472021724795182
E+PT2 = -154.181048373307 +/- 7.168028246797388E-006
E+rPT2 = -154.099139592431 +/- 6.108103853809335E-006
-----
Variational Energy difference (au | eV)
Delta E = 0.214931134915048 5.84857636273985
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.184683371571227 5.02549247687873
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.193276941026767 5.25933550389804
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.503339337411
Vee = 149.218938366317
Vecp = 0.000000000000000E+000
T = 153.603780331927
State 2
---------
Vnn = 98.8385716366158
Ven = -554.621182468851
Vee = 148.598225165506
Vecp = 0.000000000000000E+000
T = 153.557267799094
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4763 -154.40721258
-0.4981 -154.41313581
-0.5128 -154.41852812
-0.5231 -154.43642835
-0.5316 -154.44256585
-0.5372 -154.44417743
-0.5447 -154.44523585
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4901 -154.35326131 0.05395127 1.46808952
-0.4969 -154.35203935 0.06109646 1.66252004
-0.5004 -154.40622321 0.01230491 0.33483372
-0.3198 -153.18496209 1.25146626 34.05414491
-0.2563 -153.03526878 1.40729707 38.29451880
-0.1581 -153.07754787 1.36662956 37.18789893
-0.3384 -153.02003616 1.42519969 38.78167411
=========== =================== =================== ===================
* Number of unique alpha determinants 2673
* Number of unique beta determinants 2673
.. >>>>> [ RES MEM : 17.859039 GB ] [ VIRT MEM : 24.579391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1497.898881 s ] [ CPU TIME: 97205.633635 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 10095
* Number of threads for diagonalization 72
* Memory(Gb) 0.2571239322423935E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8420524211 0.000002 0.900E-02 -153.6271246083 0.000005 0.293E-01
2 -153.8600072746 0.000001 0.258E-03 -153.6810435139 0.000008 0.272E-01
3 -153.8601668944 0.000000 0.243E-04 -153.6830714952 0.000007 0.214E+00
4 -153.8601837461 0.000000 0.103E-05 -153.6842701279 0.000010 0.976E-03
5 -153.8601848894 0.000000 0.543E-07 -153.6846016860 0.000012 0.308E-04
6 -153.8601849587 0.000000 0.224E-08 -153.6846374560 0.000004 0.235E-05
7 -153.8601849619 0.000000 0.767E-10 -153.6846404259 0.000001 0.208E-06
8 -153.8601849620 0.000000 0.418E-11 -153.6846406485 0.000000 0.328E-07
9 -153.8601849620 -0.000000 0.334E-12 -153.6846406830 0.000000 0.569E-08
10 -153.8601849620 -0.000000 0.192E-13 -153.6846406891 0.000000 0.455E-09
11 -153.8601849620 -0.000000 0.927E-15 -153.6846406897 0.000000 0.312E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.871861 GB ] [ VIRT MEM : 24.590694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.327257 s ] [ CPU TIME: 97236.399869 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.868282 GB ] [ VIRT MEM : 24.586174 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.328220 s ] [ CPU TIME: 97236.469898 s ] <<<<< ..
* Energy of state 1 -153.8601849620269
* S^2 of state 1 -0.1165036684522536E-11
* Energy of state 2 -153.6846406896681
* S^2 of state 2 0.2769874280835038E-10
* Saved determinants 10095
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8640139 1.157389
# Total weight 0.8640139 1.644837
.. >>>>> [ RES MEM : 17.864166 GB ] [ VIRT MEM : 24.579391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.865437 s ] [ CPU TIME: 97258.102107 s ] <<<<< ..
* Number of generators 10082
.. >>>>> [ RES MEM : 17.864166 GB ] [ VIRT MEM : 24.579391 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.865746 s ] [ CPU TIME: 97258.125068 s ] <<<<< ..
* Number of selectors 10082
* Number of comb teeth 73
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.8601849620269
* PT2 Energy denominator -153.6846406896681
.. >>>>> [ RES MEM : 17.872059 GB ] [ VIRT MEM : 24.587887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.885424 s ] [ CPU TIME: 97259.515905 s ] <<<<< ..
* Number of generators 10041
.. >>>>> [ RES MEM : 17.872059 GB ] [ VIRT MEM : 24.587887 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1498.885724 s ] [ CPU TIME: 97259.537958 s ] <<<<< ..
* Number of selectors 10041
* Number of comb teeth 65
* pt2_n_tasks_max 2
* Number of tasks 10284
* Number of fragmented tasks 243
* Number of threads for PT2 72
* Memory (Gb) 0.3252598943933844
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3625919755 0.766E-03 2.1206373237 0.1514154970 207.4560
19 -154.3620457359 0.208E-03 2.1188170096 0.1512489741 212.1286
20 -154.3620803450 0.207E-03 2.1191269016 0.1512493885 219.6505
22 -154.3620443693 0.190E-03 2.1190126001 0.1512376647 222.7575
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.136997 GB ] [ VIRT MEM : 24.800266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1733.515609 s ] [ CPU TIME: 114088.227773 s ] <<<<< ..
* Number of generators 10074
.. >>>>> [ RES MEM : 18.136997 GB ] [ VIRT MEM : 24.800266 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1733.515939 s ] [ CPU TIME: 114088.251857 s ] <<<<< ..
* Number of selectors 10074
* Number of comb teeth 67
* pt2_n_tasks_max 2
* Number of tasks 10278
* Number of fragmented tasks 204
* Number of threads for PT2 72
* Memory (Gb) 0.3252615853399038
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1734495925 0.738E-03 2.1524740940 0.1390011323 218.8945
17 -154.1736432847 0.144E-03 2.1538330997 0.1390176164 221.0924
19 -154.1736309624 0.110E-03 2.1537797819 0.1390130929 234.4292
20 -154.1737155814 0.135E-03 2.1541707138 0.1390342990 253.9754
========== ================= =========== =============== =============== =================
n_d = 14276
Using pt2-matching weight in selection
# PT2 weight 0.8640139 1.157389
# Total weight 0.8640139 1.644837
.. >>>>> [ RES MEM : 18.333000 GB ] [ VIRT MEM : 25.003040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1987.555082 s ] [ CPU TIME: 132310.315957 s ] <<<<< ..
* Number of generators 10082
.. >>>>> [ RES MEM : 18.333000 GB ] [ VIRT MEM : 25.003040 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1987.555387 s ] [ CPU TIME: 132310.338514 s ] <<<<< ..
* Number of selectors 10082
* Number of comb teeth 73
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 0.8860548 1.128598
# Total weight 0.8860548 1.603921
* Correlation ratio 0.2724977758371412
Summary at N_det = 10095
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.86018496 -153.68464069
# Excit. (au) 0.00000000 0.17554427
# Excit. (eV) 0.00000000 4.77680482
# PT2 -0.50180369 0.00019970 -0.48909519 0.00011453
# rPT2 -0.43588544 0.00017347 -0.42939071 0.00010055
#
# E+PT2 -154.36198865 0.00019970 -154.17373588 0.00011453
# E+rPT2 -154.29607041 0.00017347 -154.11403140 0.00010055
# Excit. (au) 0.00000000 0.00028242 0.18825277 0.00023021
# Excit. (eV) 0.00000000 0.00768505 5.12262080 0.00626445
# ============ ============================= =============================
N_det = 10095
N_states = 2
N_sop = 2235
* State 1
< S^2 > = -1.165036684522536E-012
E = -153.860184962027
Variance = 2.11867101646386
PT norm = 0.388880926592472
PT2 = -0.501803690235425
rPT2 = -0.435885442978278
E+PT2 = -154.361988652262 +/- 1.997012352370409E-004
E+rPT2 = -154.296070405005 +/- 1.734679578457626E-004
* State 2
< S^2 > = 2.769874280835038E-011
E = -153.684640689668
Variance = 2.15422060308528
PT norm = 0.372886915451294
PT2 = -0.489095192442234
rPT2 = -0.429390710632742
E+PT2 = -154.173735882110 +/- 1.145336301316466E-004
E+rPT2 = -154.114031400301 +/- 1.005523619809122E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.175544272358820 4.77680482326566
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.188252770152011 5.12262079743137
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.182039004704365 4.95353556119940
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.502501048661
Vee = 149.186463604714
Vecp = 0.000000000000000E+000
T = 153.617280845304
State 2
---------
Vnn = 98.8385716366158
Ven = -554.451465216057
Vee = 148.348771283491
Vecp = 0.000000000000000E+000
T = 153.579481606283
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4504 -154.40604553
-0.4763 -154.40682799
-0.4981 -154.41108785
-0.5128 -154.41540271
-0.5231 -154.42874386
-0.5316 -154.43416786
-0.5372 -154.43616210
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4720 -154.26402558 0.14201995 3.86456119
-0.4901 -154.28429289 0.12253510 3.33435126
-0.4969 -154.29208458 0.11900327 3.23824512
-0.5004 -154.31184403 0.10355869 2.81797647
-0.3198 -153.26515350 1.16359037 31.66291897
-0.2563 -153.05062055 1.38354730 37.64825448
-0.1581 -153.07701327 1.35914883 36.98433795
=========== =================== =================== ===================
* Number of unique alpha determinants 5639
* Number of unique beta determinants 5639
.. >>>>> [ RES MEM : 18.333656 GB ] [ VIRT MEM : 24.994518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1987.801763 s ] [ CPU TIME: 132327.831440 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 24375
* Number of threads for diagonalization 72
* Memory(Gb) 0.5818586051464081E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8601902041 0.000003 0.184E-01 -153.6846470262 0.000004 0.201E-01
2 -153.9006087895 0.000003 0.939E-03 -153.7328223699 0.000003 0.431E-02
3 -153.9009944471 0.000001 0.615E-04 -153.7341476925 0.000002 0.132E-02
4 -153.9010483754 0.000000 0.239E-05 -153.7346818962 0.000003 0.114E-03
5 -153.9010516732 0.000000 0.119E-06 -153.7347935653 0.000002 0.920E-05
6 -153.9010518489 0.000000 0.658E-08 -153.7348037913 0.000001 0.534E-06
7 -153.9010518579 0.000000 0.291E-09 -153.7348045085 0.000000 0.304E-07
8 -153.9010518584 0.000000 0.193E-10 -153.7348045496 0.000000 0.377E-08
9 -153.9010518584 0.000000 0.168E-11 -153.7348045547 0.000000 0.641E-09
10 -153.9010518584 -0.000000 0.113E-12 -153.7348045556 0.000000 0.564E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 18.368851 GB ] [ VIRT MEM : 25.026535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1989.237831 s ] [ CPU TIME: 132430.971738 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.356945 GB ] [ VIRT MEM : 25.009842 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1989.239881 s ] [ CPU TIME: 132431.121189 s ] <<<<< ..
* Energy of state 1 -153.9010518584027
* S^2 of state 1 -0.4112410172233977E-13
* Energy of state 2 -153.7348045556217
* S^2 of state 2 0.7353794256675099E-10
* Saved determinants 24375
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8860548 1.128598
# Total weight 0.8860548 1.490768
.. >>>>> [ RES MEM : 18.348801 GB ] [ VIRT MEM : 24.998608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1990.112176 s ] [ CPU TIME: 132464.465028 s ] <<<<< ..
* Number of generators 24313
.. >>>>> [ RES MEM : 18.348801 GB ] [ VIRT MEM : 24.998608 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1990.112515 s ] [ CPU TIME: 132464.490479 s ] <<<<< ..
* Number of selectors 24313
* Number of comb teeth 86
* pt2_n_tasks_max 3
* PT2 Energy denominator -153.9010518584027
* PT2 Energy denominator -153.7348045556217
.. >>>>> [ RES MEM : 18.364151 GB ] [ VIRT MEM : 25.012981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1990.141024 s ] [ CPU TIME: 132466.535985 s ] <<<<< ..
* Number of generators 24146
.. >>>>> [ RES MEM : 18.364151 GB ] [ VIRT MEM : 25.012981 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1990.141358 s ] [ CPU TIME: 132466.560969 s ] <<<<< ..
* Number of selectors 24146
* Number of comb teeth 80
* pt2_n_tasks_max 3
* Number of tasks 24810
* Number of fragmented tasks 332
* Number of threads for PT2 72
* Memory (Gb) 0.6696735747903585
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3571797119 0.102E-02 2.0237431802 0.1290696233 323.0942
14 -154.3562426448 0.312E-03 2.0190804526 0.1288493438 333.9670
19 -154.3561566815 0.254E-03 2.0187533998 0.1288166157 354.3192
20 -154.3562175674 0.258E-03 2.0189493750 0.1288355745 387.9236
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 18.908180 GB ] [ VIRT MEM : 25.440819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2384.174532 s ] [ CPU TIME: 160737.838006 s ] <<<<< ..
* Number of generators 24298
.. >>>>> [ RES MEM : 18.908180 GB ] [ VIRT MEM : 25.440819 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2384.174893 s ] [ CPU TIME: 160737.864037 s ] <<<<< ..
* Number of selectors 24298
* Number of comb teeth 86
* pt2_n_tasks_max 3
* Number of tasks 24854
* Number of fragmented tasks 278
* Number of threads for PT2 72
* Memory (Gb) 0.6696812676638365
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1694626417 0.900E-03 2.0183893393 0.1153580774 336.2498
12 -154.1688415482 0.224E-03 2.0172918371 0.1151168664 364.0945
14 -154.1689734963 0.239E-03 2.0178061281 0.1151521760 380.3014
15 -154.1688855757 0.236E-03 2.0173713320 0.1151354611 383.0446
18 -154.1687798002 0.199E-03 2.0168487020 0.1151143073 443.7734
========== ================= =========== =============== =============== =================
n_d = 34471
Using pt2-matching weight in selection
# PT2 weight 0.8860548 1.128598
# Total weight 0.8860548 1.490768
.. >>>>> [ RES MEM : 19.286407 GB ] [ VIRT MEM : 25.824108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2828.140146 s ] [ CPU TIME: 192591.055430 s ] <<<<< ..
* Number of generators 24313
.. >>>>> [ RES MEM : 19.286407 GB ] [ VIRT MEM : 25.824108 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2828.140793 s ] [ CPU TIME: 192591.101134 s ] <<<<< ..
* Number of selectors 24313
* Number of comb teeth 86
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.007003 0.9930460
# Total weight 1.007003 1.311717
* Correlation ratio 0.3361088827224208
Summary at N_det = 24375
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.90105186 -153.73480456
# Excit. (au) 0.00000000 0.16624730
# Excit. (eV) 0.00000000 4.52382130
# PT2 -0.45516152 0.00022695 -0.43397524 0.00019857
# rPT2 -0.40321257 0.00020104 -0.38917557 0.00017807
#
# E+PT2 -154.35621338 0.00022695 -154.16877980 0.00019857
# E+rPT2 -154.30426443 0.00020104 -154.12398012 0.00017807
# Excit. (au) 0.00000000 0.00032095 0.18743357 0.00030155
# Excit. (eV) 0.00000000 0.00873351 5.10032935 0.00820572
# ============ ============================= =============================
N_det = 24375
N_states = 2
N_sop = 5207
* State 1
< S^2 > = -4.112410172233977E-014
E = -153.901051858403
Variance = 2.01878736659466
PT norm = 0.358939569250253
PT2 = -0.455161516683073
rPT2 = -0.403212570955711
E+PT2 = -154.356213375086 +/- 2.269461683175343E-004
E+rPT2 = -154.304264429358 +/- 2.010441231119650E-004
* State 2
< S^2 > = 7.353794256675099E-011
E = -153.734804555622
Variance = 2.01684870201625
PT norm = 0.339284994180427
PT2 = -0.433975244584373
rPT2 = -0.389175568596624
E+PT2 = -154.168779800206 +/- 1.985711893040246E-004
E+rPT2 = -154.123980124218 +/- 1.780724971497243E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.166247302781017 4.52382129652187
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.187433574879717 5.10032934995028
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.180284305140106 4.90578773537001
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.448000829427
Vee = 149.076851916212
Vecp = 0.000000000000000E+000
T = 153.631525418196
State 2
---------
Vnn = 98.8385716366158
Ven = -554.133092386927
Vee = 147.988490808557
Vecp = 0.000000000000000E+000
T = 153.571225386133
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4359 -154.40538605
-0.4504 -154.40554456
-0.4763 -154.40608790
-0.4981 -154.40870901
-0.5128 -154.41187675
-0.5231 -154.42106873
-0.5316 -154.42559194
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.4294 -154.22025730 0.18512875 5.03761173
-0.4720 -154.24158624 0.16395831 4.46153469
-0.4901 -154.25661055 0.14947735 4.06748736
-0.4969 -154.26364714 0.14506187 3.94733598
-0.5004 -154.27596086 0.13591589 3.69846114
-0.3198 -153.45706433 0.96400441 26.23190623
-0.2563 -153.12931701 1.29627492 35.27345113
=========== =================== =================== ===================
* Number of unique alpha determinants 11968
* Number of unique beta determinants 11968
.. >>>>> [ RES MEM : 19.366138 GB ] [ VIRT MEM : 25.917686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2828.922451 s ] [ CPU TIME: 192646.273091 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 58841
* Number of threads for diagonalization 72
* Memory(Gb) 0.1327770538628101
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9010562104 0.000003 0.264E-01 -153.7347887458 0.000022 0.190E-01
2 -153.9686739300 0.000003 0.162E-02 -153.7882720853 0.000002 0.270E-02
3 -153.9694318286 0.000001 0.819E-04 -153.7894124486 0.000001 0.354E-03
4 -153.9695304055 0.000000 0.274E-05 -153.7898689448 0.000001 0.564E-04
5 -153.9695354483 0.000000 0.124E-06 -153.7899500233 0.000001 0.459E-05
6 -153.9695356847 0.000000 0.720E-08 -153.7899565407 0.000000 0.418E-06
7 -153.9695356962 0.000000 0.370E-09 -153.7899571453 0.000000 0.269E-07
8 -153.9695356968 0.000000 0.188E-10 -153.7899571848 0.000000 0.203E-08
9 -153.9695356968 0.000000 0.125E-11 -153.7899571878 0.000000 0.315E-09
10 -153.9695356968 0.000000 0.856E-13 -153.7899571882 0.000000 0.374E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 19.428116 GB ] [ VIRT MEM : 25.983616 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2835.402695 s ] [ CPU TIME: 193111.450183 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.399239 GB ] [ VIRT MEM : 25.944057 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2835.406508 s ] [ CPU TIME: 193111.724646 s ] <<<<< ..
* Energy of state 1 -153.9695356967935
* S^2 of state 1 0.7764360623864624E-12
* Energy of state 2 -153.7899571882106
* S^2 of state 2 0.1004730499966002E-09
* Saved determinants 58841
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.007003 0.9930460
# Total weight 1.007003 1.236249
.. >>>>> [ RES MEM : 19.378895 GB ] [ VIRT MEM : 25.917686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2837.137913 s ] [ CPU TIME: 193169.618950 s ] <<<<< ..
* Number of generators 58730
.. >>>>> [ RES MEM : 19.378895 GB ] [ VIRT MEM : 25.917686 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2837.138336 s ] [ CPU TIME: 193169.650331 s ] <<<<< ..
* Number of selectors 58730
* Number of comb teeth 100
* pt2_n_tasks_max 6
* PT2 Energy denominator -153.9695356967935
* PT2 Energy denominator -153.7899571882106
.. >>>>> [ RES MEM : 19.413857 GB ] [ VIRT MEM : 25.950249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2837.194954 s ] [ CPU TIME: 193173.715722 s ] <<<<< ..
* Number of generators 58402
.. >>>>> [ RES MEM : 19.413857 GB ] [ VIRT MEM : 25.950249 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2837.195368 s ] [ CPU TIME: 193173.746083 s ] <<<<< ..
* Number of selectors 58402
* Number of comb teeth 99
* pt2_n_tasks_max 6
* Number of tasks 67590
* Number of fragmented tasks 7204
* Number of threads for PT2 72
* Memory (Gb) 1.500977808758617
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3494488866 0.274E-03 1.8184123038 0.0981646473 371.1509
8 -154.3502926698 0.363E-03 1.8231696052 0.0983415442 424.7573
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 20.267673 GB ] [ VIRT MEM : 26.520187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3296.458779 s ] [ CPU TIME: 226128.202756 s ] <<<<< ..
* Number of generators 58678
.. >>>>> [ RES MEM : 20.267673 GB ] [ VIRT MEM : 26.520187 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3296.459199 s ] [ CPU TIME: 226128.233236 s ] <<<<< ..
* Number of selectors 58678
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 67732
* Number of fragmented tasks 7526
* Number of threads for PT2 72
* Memory (Gb) 1.500991482511163
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1624244760 0.445E-03 1.8327265415 0.0922134885 425.3268
5 -154.1642658460 0.115E-02 1.8416571985 0.0926303794 550.8517
========== ================= =========== =============== =============== =================
n_d = 83213
Using pt2-matching weight in selection
# PT2 weight 1.007003 0.9930460
# Total weight 1.007003 1.236249
.. >>>>> [ RES MEM : 21.499119 GB ] [ VIRT MEM : 27.739418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3847.680531 s ] [ CPU TIME: 265682.421166 s ] <<<<< ..
* Number of generators 58730
.. >>>>> [ RES MEM : 21.499119 GB ] [ VIRT MEM : 27.739418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3847.681057 s ] [ CPU TIME: 265682.458923 s ] <<<<< ..
* Number of selectors 58730
* Number of comb teeth 100
* pt2_n_tasks_max 6
Using pt2-matching weight in selection
# PT2 weight 1.128508 0.8861255
# Total weight 1.128508 1.103143
* Correlation ratio 0.4402683270574765
Summary at N_det = 58841
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.96953570 -153.78995719
# Excit. (au) 0.00000000 0.17957851
# Excit. (eV) 0.00000000 4.88658203
# PT2 -0.38066395 0.00023326 -0.37498140 0.00082124
# rPT2 -0.34659165 0.00021239 -0.34314065 0.00075151
#
# E+PT2 -154.35019965 0.00023326 -154.16493858 0.00082124
# E+rPT2 -154.31612735 0.00021239 -154.13309784 0.00075151
# Excit. (au) 0.00000000 0.00032989 0.18526107 0.00085373
# Excit. (eV) 0.00000000 0.00897663 5.04121236 0.02323119
# ============ ============================= =============================
N_det = 58841
N_states = 2
N_sop = 12025
* State 1
< S^2 > = 7.764360623864624E-013
E = -153.969535696793
Variance = 1.82276560061241
PT norm = 0.313539097599204
PT2 = -0.380663953240406
rPT2 = -0.346591649182556
E+PT2 = -154.350199650034 +/- 2.332639640178067E-004
E+rPT2 = -154.316127345976 +/- 2.123850742776620E-004
* State 2
< S^2 > = 1.004730499966002E-010
E = -153.789957188211
Variance = 1.84460111872545
PT norm = 0.304617988984420
PT2 = -0.374981395511698
rPT2 = -0.343140647630018
E+PT2 = -154.164938583722 +/- 8.212449253594661E-004
E+rPT2 = -154.133097835841 +/- 7.515106587252578E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.179578508582892 4.88658202530362
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.185261066311600 5.04121235759662
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.183029510135441 4.98048859735978
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.381731377638
Vee = 148.915622758757
Vecp = 0.000000000000000E+000
T = 153.658001285472
State 2
---------
Vnn = 98.8385716366158
Ven = -553.817816219734
Vee = 147.622066292707
Vecp = 0.000000000000000E+000
T = 153.567221102201
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4032 -154.38874340
-0.4359 -154.39360202
-0.4504 -154.39547623
-0.4763 -154.39770249
-0.4981 -154.40048184
-0.5128 -154.40331986
-0.5231 -154.40936448
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3892 -154.20106053 0.18768286 5.10711285
-0.4294 -154.20909191 0.18451011 5.02077785
-0.4720 -154.22434054 0.17113570 4.65684134
-0.4901 -154.23603768 0.16166482 4.39912553
-0.4969 -154.24221884 0.15826300 4.30655718
-0.5004 -154.25094901 0.15237085 4.14622369
-0.3198 -153.70680348 0.70256099 19.11766588
=========== =================== =================== ===================
* Number of unique beta determinants 25827
* Number of unique alpha determinants 25827
.. >>>>> [ RES MEM : 21.512276 GB ] [ VIRT MEM : 27.774342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3851.627111 s ] [ CPU TIME: 265965.427231 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 142028
* Number of threads for diagonalization 72
* Memory(Gb) 0.3063452094793320
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9693893203 0.000032 0.312E-01 -153.7898297632 0.000067 0.180E-01
2 -154.0638965792 0.000003 0.202E-02 -153.8480919109 0.000003 0.204E-02
3 -154.0650444856 0.000001 0.942E-04 -153.8491000275 0.000001 0.244E-03
4 -154.0651860772 0.000000 0.421E-05 -153.8494838822 0.000001 0.383E-04
5 -154.0651951105 0.000000 0.209E-06 -153.8495475119 0.000000 0.308E-05
6 -154.0651955594 0.000000 0.106E-07 -153.8495519731 0.000000 0.295E-06
7 -154.0651955796 0.000000 0.452E-09 -153.8495523932 0.000000 0.224E-07
8 -154.0651955804 0.000000 0.215E-10 -153.8495524256 0.000000 0.179E-08
9 -154.0651955805 0.000000 0.107E-11 -153.8495524279 0.000000 0.166E-09
10 -154.0651955805 -0.000000 0.525E-13 -153.8495524282 0.000000 0.240E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 21.752640 GB ] [ VIRT MEM : 28.040379 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3888.743688 s ] [ CPU TIME: 268625.167870 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.683018 GB ] [ VIRT MEM : 27.944180 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3888.753430 s ] [ CPU TIME: 268625.869178 s ] <<<<< ..
* Energy of state 1 -154.0651955804569
* S^2 of state 1 -0.3931783478002840E-12
* Energy of state 2 -153.8495524281560
* S^2 of state 2 0.1353913696665115E-09
* Saved determinants 142028
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.128508 0.8861255
# Total weight 1.128508 1.051339
.. >>>>> [ RES MEM : 21.626263 GB ] [ VIRT MEM : 27.884464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3892.574937 s ] [ CPU TIME: 268711.370167 s ] <<<<< ..
* Number of generators 141830
.. >>>>> [ RES MEM : 21.626263 GB ] [ VIRT MEM : 27.884464 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3892.575563 s ] [ CPU TIME: 268711.415543 s ] <<<<< ..
* Number of selectors 141830
* Number of comb teeth 100
* pt2_n_tasks_max 15
* PT2 Energy denominator -154.0651955804569
* PT2 Energy denominator -153.8495524281560
.. >>>>> [ RES MEM : 21.698837 GB ] [ VIRT MEM : 27.955536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3892.735651 s ] [ CPU TIME: 268722.752615 s ] <<<<< ..
* Number of generators 141130
.. >>>>> [ RES MEM : 21.698837 GB ] [ VIRT MEM : 27.955536 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3892.736281 s ] [ CPU TIME: 268722.797846 s ] <<<<< ..
* Number of selectors 141130
* Number of comb teeth 100
* pt2_n_tasks_max 15
* Number of tasks 186142
* Number of fragmented tasks 16704
* Number of threads for PT2 72
* Memory (Gb) 3.507479150220752
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3516732570 0.168E-02 1.5269164450 0.0651825041 412.4139
4 -154.3510156193 0.134E-02 1.5226217315 0.0650548909 622.6238
7 -154.3512097433 0.877E-03 1.5255552590 0.0650248737 687.9740
9 -154.3507933659 0.981E-03 1.5229202423 0.0649349448 715.4990
11 -154.3510033804 0.815E-03 1.5243000815 0.0649585222 790.4525
14 -154.3510805278 0.704E-03 1.5239656299 0.0650053773 972.9519
15 -154.3511400248 0.657E-03 1.5241918487 0.0650148301 976.6240
20 -154.3511461280 0.589E-03 1.5239081579 0.0650154497 1048.6791
22 -154.3511202873 0.551E-03 1.5235431187 0.0650097178 1063.1699
24 -154.3512482931 0.516E-03 1.5237637925 0.0650466499 1110.3027
27 -154.3511783278 0.472E-03 1.5237567351 0.0650251469 1163.9881
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 24.665958 GB ] [ VIRT MEM : 30.267948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5057.493544 s ] [ CPU TIME: 352278.888875 s ] <<<<< ..
* Number of generators 141635
.. >>>>> [ RES MEM : 24.665958 GB ] [ VIRT MEM : 30.267948 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5057.494180 s ] [ CPU TIME: 352278.934186 s ] <<<<< ..
* Number of selectors 141635
* Number of comb teeth 100
* pt2_n_tasks_max 15
* Number of tasks 173725
* Number of fragmented tasks 13447
* Number of threads for PT2 72
* Memory (Gb) 3.507504114694894
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1616348059 0.683E-03 1.6343551713 0.0718569897 505.3623
4 -154.1624411630 0.768E-03 1.6395268516 0.0720246890 781.9404
6 -154.1616888708 0.591E-03 1.6363630836 0.0718401331 842.8624
7 -154.1621187996 0.535E-03 1.6385947293 0.0719292390 850.1550
8 -154.1621483721 0.345E-03 1.6391775373 0.0719113784 885.6670
9 -154.1622319480 0.342E-03 1.6380546990 0.0719919045 1011.6970
========== ================= =========== =============== =============== =================
n_d = 200857
Using pt2-matching weight in selection
# PT2 weight 1.128508 0.8861255
# Total weight 1.128508 1.051339
.. >>>>> [ RES MEM : 28.011864 GB ] [ VIRT MEM : 33.550953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6070.023122 s ] [ CPU TIME: 424926.093157 s ] <<<<< ..
* Number of generators 141830
.. >>>>> [ RES MEM : 28.011864 GB ] [ VIRT MEM : 33.550953 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6070.023742 s ] [ CPU TIME: 424926.138047 s ] <<<<< ..
* Number of selectors 141830
* Number of comb teeth 100
* pt2_n_tasks_max 15
Using pt2-matching weight in selection
# PT2 weight 0.9272341 1.078476
# Total weight 0.9272341 1.279553
* Correlation ratio 0.5783263416117529
Summary at N_det = 142028
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.06519558 -153.84955243
# Excit. (au) 0.00000000 0.21564315
# Excit. (eV) 0.00000000 5.86795135
# PT2 -0.28598275 0.00047234 -0.31286741 0.00034188
# rPT2 -0.26852206 0.00044350 -0.29183605 0.00031890
#
# E+PT2 -154.35117833 0.00047234 -154.16241984 0.00034188
# E+rPT2 -154.33371764 0.00044350 -154.14138848 0.00031890
# Excit. (au) 0.00000000 0.00066798 0.18875849 0.00058308
# Excit. (eV) 0.00000000 0.01817680 5.13638218 0.01586646
# ============ ============================= =============================
N_det = 142028
N_states = 2
N_sop = 28048
* State 1
< S^2 > = -3.931783478002840E-013
E = -154.065195580457
Variance = 1.52375673510966
PT norm = 0.255000288043581
PT2 = -0.285982747302597
rPT2 = -0.268522060849356
E+PT2 = -154.351178327760 +/- 4.723366909834259E-004
E+rPT2 = -154.333717641306 +/- 4.434981581019436E-004
* State 2
< S^2 > = 1.353913696665115E-010
E = -153.849552428156
Variance = 1.63796826022451
PT norm = 0.268450476712987
PT2 = -0.312867408274581
rPT2 = -0.291836051093808
E+PT2 = -154.162419836431 +/- 3.418800452713476E-004
E+rPT2 = -154.141388479250 +/- 3.188984206120918E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.215643152300913 5.86795135024214
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.188758491328929 5.13638217696638
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.192329162056467 5.23354511440892
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.431796800073
Vee = 148.790775699026
Vecp = 0.000000000000000E+000
T = 153.737253883974
State 2
---------
Vnn = 98.8385716366158
Ven = -553.521191040127
Vee = 147.268816172313
Vecp = 0.000000000000000E+000
T = 153.564250803042
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3466 -154.39421985
-0.4032 -154.39240096
-0.4359 -154.39355737
-0.4504 -154.39433591
-0.4763 -154.39542964
-0.4981 -154.39697330
-0.5128 -154.39870443
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3431 -154.18854816 0.20567168 5.59661375
-0.3892 -154.19376394 0.19863701 5.40519058
-0.4294 -154.19999631 0.19356106 5.26706676
-0.4720 -154.21104988 0.18328603 4.98746879
-0.4901 -154.22013214 0.17529750 4.77008977
-0.4969 -154.22538714 0.17158617 4.66909922
-0.5004 -154.23190222 0.16680221 4.53892112
=========== =================== =================== ===================
* Number of unique beta determinants 57899
* Number of unique alpha determinants 57899
.. >>>>> [ RES MEM : 27.997227 GB ] [ VIRT MEM : 33.607613 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6090.712027 s ] [ CPU TIME: 426403.095982 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 342724
* Number of threads for diagonalization 72
* Memory(Gb) 0.7188688665628433
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0649799681 0.000047 0.255E-01 -153.8494436080 0.000042 0.186E-01
2 -154.1586952083 0.000002 0.157E-02 -153.9186756309 0.000002 0.133E-02
3 -154.1597253459 0.000000 0.697E-04 -153.9195452637 0.000000 0.155E-03
4 -154.1598445067 0.000000 0.284E-05 -153.9198036979 0.000001 0.211E-04
5 -154.1598513218 0.000000 0.169E-06 -153.9198435029 0.000000 0.209E-05
6 -154.1598517268 0.000000 0.106E-07 -153.9198464601 0.000000 0.143E-06
7 -154.1598517481 0.000000 0.582E-09 -153.9198466945 0.000000 0.826E-08
8 -154.1598517492 0.000000 0.351E-10 -153.9198467085 0.000000 0.553E-09
9 -154.1598517493 -0.000000 0.158E-11 -153.9198467094 0.000000 0.482E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 28.390415 GB ] [ VIRT MEM : 34.078125 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6274.191133 s ] [ CPU TIME: 439469.205246 s ] <<<<< ..
.. >>>>> [ RES MEM : 28.083969 GB ] [ VIRT MEM : 33.694813 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6274.241299 s ] [ CPU TIME: 439472.809204 s ] <<<<< ..
* Energy of state 1 -154.1598517492738
* S^2 of state 1 -0.2170425911355285E-12
* Energy of state 2 -153.9198467093786
* S^2 of state 2 0.3831743771359123E-09
* Saved determinants 342724
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9272341 1.078476
# Total weight 0.9272341 1.243708
.. >>>>> [ RES MEM : 28.039421 GB ] [ VIRT MEM : 33.647141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6282.775140 s ] [ CPU TIME: 439617.263449 s ] <<<<< ..
* Number of generators 342237
.. >>>>> [ RES MEM : 28.039421 GB ] [ VIRT MEM : 33.647141 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6282.776226 s ] [ CPU TIME: 439617.340977 s ] <<<<< ..
* Number of selectors 342237
* Number of comb teeth 100
* pt2_n_tasks_max 35
* PT2 Energy denominator -154.1598517492738
* PT2 Energy denominator -153.9198467093786
.. >>>>> [ RES MEM : 28.271286 GB ] [ VIRT MEM : 33.876633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6283.151076 s ] [ CPU TIME: 439643.833473 s ] <<<<< ..
* Number of generators 340485
.. >>>>> [ RES MEM : 28.271286 GB ] [ VIRT MEM : 33.876633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6283.152130 s ] [ CPU TIME: 439643.908659 s ] <<<<< ..
* Number of selectors 340485
* Number of comb teeth 100
* pt2_n_tasks_max 35
* Number of tasks 526505
* Number of fragmented tasks 34475
* Number of threads for PT2 72
* Memory (Gb) 8.348263941518962
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3579058557 0.223E-02 1.1920767567 0.0392154533 763.1322
4 -154.3588150920 0.180E-02 1.1957395167 0.0394067959 866.9062
5 -154.3588720808 0.137E-02 1.1930490900 0.0395287347 952.8652
6 -154.3585514337 0.115E-02 1.1893186427 0.0395084561 1312.2338
7 -154.3584892942 0.925E-03 1.1885918518 0.0395126087 1473.1025
9 -154.3580324899 0.807E-03 1.1867953544 0.0393880286 1477.2562
13 -154.3572579050 0.733E-03 1.1782430302 0.0393293941 1573.0883
14 -154.3571719900 0.683E-03 1.1784143837 0.0392988577 1679.3242
17 -154.3570840465 0.588E-03 1.1773012895 0.0392861161 2317.6533
28 -154.3562682582 0.546E-03 1.1717551961 0.0391402989 2466.1013
32 -154.3563044473 0.472E-03 1.1711648035 0.0391754917 2732.9102
36 -154.3563826680 0.428E-03 1.1718198125 0.0391754325 2855.3481
42 -154.3562426257 0.412E-03 1.1699558361 0.0391763473 2957.9335
43 -154.3561881938 0.406E-03 1.1695267800 0.0391682697 3278.7492
51 -154.3563549943 0.359E-03 1.1700276779 0.0392181298 3373.2142
52 -154.3563891009 0.370E-03 1.1701676458 0.0392252469 3375.0403
54 -154.3563734020 0.358E-03 1.1701574463 0.0392180971 3417.6402
55 -154.3562824647 0.363E-03 1.1697113514 0.0392002806 3537.4410
56 -154.3562826228 0.357E-03 1.1698180398 0.0391980730 3623.6441
60 -154.3563047217 0.339E-03 1.1697940392 0.0392044511 3666.2834
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 29.001595 GB ] [ VIRT MEM : 34.041996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9951.540543 s ] [ CPU TIME: 702833.701291 s ] <<<<< ..
* Number of generators 341642
.. >>>>> [ RES MEM : 29.001595 GB ] [ VIRT MEM : 34.041996 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9951.541644 s ] [ CPU TIME: 702833.779877 s ] <<<<< ..
* Number of selectors 341642
* Number of comb teeth 100
* pt2_n_tasks_max 35
* Number of tasks 462890
* Number of fragmented tasks 25542
* Number of threads for PT2 72
* Memory (Gb) 8.348321137353778
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1641721175 0.376E-03 1.3711214255 0.0520590529 1001.6746
4 -154.1638395843 0.137E-03 1.3694203995 0.0519727994 1062.3428
5 -154.1636859428 0.305E-03 1.3671932525 0.0519994986 1422.2756
========== ================= =========== =============== =============== =================
n_d = 484684
Using pt2-matching weight in selection
# PT2 weight 0.9272341 1.078476
# Total weight 0.9272341 1.243708
.. >>>>> [ RES MEM : 30.823158 GB ] [ VIRT MEM : 35.647533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11376.930891 s ] [ CPU TIME: 805062.603646 s ] <<<<< ..
* Number of generators 342237
.. >>>>> [ RES MEM : 30.823158 GB ] [ VIRT MEM : 35.647533 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11376.942008 s ] [ CPU TIME: 805063.391696 s ] <<<<< ..
* Number of selectors 342237
* Number of comb teeth 100
* pt2_n_tasks_max 35
Using pt2-matching weight in selection
# PT2 weight 0.5756041 1.736503
# Total weight 0.5756041 2.002550
* Correlation ratio 0.7100102873062705
Summary at N_det = 342724
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.15985175 -153.91984671
# Excit. (au) 0.00000000 0.24000504
# Excit. (eV) 0.00000000 6.53087234
# PT2 -0.19648899 0.00033088 -0.24383923 0.00030486
# rPT2 -0.18907658 0.00031840 -0.23178645 0.00028979
#
# E+PT2 -154.35634074 0.00033088 -154.16368594 0.00030486
# E+rPT2 -154.34892833 0.00031840 -154.15163316 0.00028979
# Excit. (au) 0.00000000 0.00046794 0.19265479 0.00044992
# Excit. (eV) 0.00000000 0.01273324 5.24240597 0.01224283
# ============ ============================= =============================
N_det = 342724
N_states = 2
N_sop = 65243
* State 1
< S^2 > = -2.170425911355285E-013
E = -154.159851749274
Variance = 1.17038098344164
PT norm = 0.197997938259445
PT2 = -0.196488985813402
rPT2 = -0.189076581868462
E+PT2 = -154.356340735087 +/- 3.308819422590866E-004
E+rPT2 = -154.348928331142 +/- 3.183996618709141E-004
* State 2
< S^2 > = 3.831743771359123E-010
E = -153.919846709379
Variance = 1.36719325251165
PT norm = 0.228033985545606
PT2 = -0.243839233395962
rPT2 = -0.231786454013381
E+PT2 = -154.163685942775 +/- 3.048624546643912E-004
E+rPT2 = -154.151633163392 +/- 2.897933459859900E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.240005039895152 6.53087233649993
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.192654792312592 5.24240596846676
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.197295167750212 5.36867706506443
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.634649089093
Vee = 148.770472245442
Vecp = 0.000000000000000E+000
T = 153.865753457762
State 2
---------
Vnn = 98.8385716366158
Ven = -553.318155060591
Vee = 146.979998799005
Vecp = 0.000000000000000E+000
T = 153.579737915591
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2685 -154.38512907
-0.3466 -154.38873284
-0.4032 -154.38921523
-0.4359 -154.39022920
-0.4504 -154.39089940
-0.4763 -154.39174085
-0.4981 -154.39283361
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2918 -154.19117679 0.19395228 5.27771242
-0.3431 -154.19016561 0.19856723 5.40329154
-0.3892 -154.19216094 0.19705429 5.36212255
-0.4294 -154.19582900 0.19440019 5.28990081
-0.4720 -154.20306259 0.18783681 5.11130196
-0.4901 -154.20960960 0.18213125 4.95604569
-0.4969 -154.21372520 0.17910842 4.87379022
=========== =================== =================== ===================
* Number of unique beta determinants 133498
* Number of unique alpha determinants 133498
.. >>>>> [ RES MEM : 31.445354 GB ] [ VIRT MEM : 36.511349 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11489.846670 s ] [ CPU TIME: 812863.210981 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 826647
* Number of threads for diagonalization 72
* Memory(Gb) 1.705643739551306
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1594152158 0.000228 0.136E-01 -153.9194959114 0.000225 0.200E-01
2 -154.2186341345 0.000003 0.563E-03 -154.0035369153 0.000006 0.880E-03
3 -154.2190816853 0.000000 0.366E-04 -154.0044476172 0.000001 0.797E-04
4 -154.2191375834 0.000000 0.101E-05 -154.0045605874 0.000000 0.919E-05
5 -154.2191399542 0.000000 0.874E-07 -154.0045715454 0.000000 0.115E-05
6 -154.2191401378 0.000000 0.569E-08 -154.0045731022 0.000000 0.994E-07
7 -154.2191401503 0.000000 0.291E-09 -154.0045732633 0.000000 0.871E-08
8 -154.2191401510 0.000000 0.151E-10 -154.0045732787 0.000000 0.598E-09
9 -154.2191401510 0.000000 0.785E-12 -154.0045732797 0.000000 0.511E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 32.060242 GB ] [ VIRT MEM : 37.407745 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12494.630864 s ] [ CPU TIME: 882020.837411 s ] <<<<< ..
.. >>>>> [ RES MEM : 31.321289 GB ] [ VIRT MEM : 36.483418 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12494.722906 s ] [ CPU TIME: 882026.557257 s ] <<<<< ..
* Energy of state 1 -154.2191401509941
* S^2 of state 1 0.1421459907197440E-11
* Energy of state 2 -154.0045732797349
* S^2 of state 2 0.1594936513067342E-09
* Saved determinants 826647
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.5756041 1.736503
# Total weight 0.5756041 2.012387
.. >>>>> [ RES MEM : 31.328552 GB ] [ VIRT MEM : 36.489590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12515.467019 s ] [ CPU TIME: 882321.387117 s ] <<<<< ..
* Number of generators 824679
.. >>>>> [ RES MEM : 31.328552 GB ] [ VIRT MEM : 36.489590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12515.469211 s ] [ CPU TIME: 882321.545049 s ] <<<<< ..
* Number of selectors 824679
* Number of comb teeth 100
* pt2_n_tasks_max 83
* PT2 Energy denominator -154.2191401509941
* PT2 Energy denominator -154.0045732797349
.. >>>>> [ RES MEM : 31.923393 GB ] [ VIRT MEM : 37.086685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12516.369895 s ] [ CPU TIME: 882368.975676 s ] <<<<< ..
* Number of generators 817937
.. >>>>> [ RES MEM : 31.923393 GB ] [ VIRT MEM : 37.086685 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12516.371984 s ] [ CPU TIME: 882369.126217 s ] <<<<< ..
* Number of selectors 817937
* Number of comb teeth 100
* pt2_n_tasks_max 82
* Number of tasks 1389755
* Number of fragmented tasks 52698
* Number of threads for PT2 72
* Memory (Gb) 20.02027322348207
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3599228960 0.692E-03 0.9116135635 0.0254456333 2320.0099
9 -154.3608922523 0.121E-02 0.9120704983 0.0257768434 2383.1545
10 -154.3609584933 0.112E-02 0.9126282807 0.0257904926 2502.9684
11 -154.3613427009 0.109E-02 0.9155336492 0.0258441820 2569.0555
13 -154.3611036602 0.952E-03 0.9147884570 0.0257857409 3209.6084
14 -154.3610365825 0.883E-03 0.9151267483 0.0257632464 3232.3252
18 -154.3610432615 0.695E-03 0.9148466328 0.0257671697 3236.9305
20 -154.3610100600 0.624E-03 0.9139159882 0.0257724964 3335.2700
21 -154.3611596702 0.612E-03 0.9149328121 0.0258005445 3815.8105
25 -154.3613577071 0.542E-03 0.9160045946 0.0258401600 4219.8744
27 -154.3614956095 0.524E-03 0.9170753266 0.0258604546 4353.7873
30 -154.3613574924 0.484E-03 0.9153947787 0.0258553619 4366.8915
31 -154.3613013441 0.471E-03 0.9152349499 0.0258438417 4594.3808
32 -154.3613406080 0.458E-03 0.9151131481 0.0258604611 4927.7441
37 -154.3612016875 0.404E-03 0.9128391948 0.0258684789 4991.8534
39 -154.3612334309 0.390E-03 0.9134301441 0.0258670123 5015.0579
40 -154.3612632079 0.381E-03 0.9137452772 0.0258690737 5373.1647
41 -154.3614177004 0.403E-03 0.9154362997 0.0258824216 5420.5934
45 -154.3614978702 0.392E-03 0.9158816535 0.0258974696 5563.3015
47 -154.3613676890 0.386E-03 0.9148586642 0.0258783771 5807.7214
48 -154.3614599444 0.389E-03 0.9155787566 0.0258912816 5880.7934
51 -154.3615097731 0.377E-03 0.9157073442 0.0259063603 6762.3884
58 -154.3615087464 0.363E-03 0.9158562351 0.0259069366 7053.5395
69 -154.3615412973 0.310E-03 0.9160512944 0.0259125396 7122.7338
73 -154.3614852127 0.303E-03 0.9160124089 0.0258994865 7776.4964
81 -154.3613967914 0.282E-03 0.9153794792 0.0258884005 7906.2805
82 -154.3613778793 0.273E-03 0.9153376850 0.0258850829 7911.9215
85 -154.3614330528 0.269E-03 0.9157551166 0.0258926356 8047.8789
86 -154.3614437208 0.266E-03 0.9158818468 0.0258931406 8050.8768
87 -154.3614602656 0.264E-03 0.9159393195 0.0258965919 8373.1248
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 26.796680 GB ] [ VIRT MEM : 31.360046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20895.407502 s ] [ CPU TIME: 1483225.538093 s ] <<<<< ..
* Number of generators 823808
.. >>>>> [ RES MEM : 26.796680 GB ] [ VIRT MEM : 31.360046 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20895.409625 s ] [ CPU TIME: 1483225.691083 s ] <<<<< ..
* Number of selectors 823808
* Number of comb teeth 100
* pt2_n_tasks_max 83
* Number of tasks 1318632
* Number of fragmented tasks 52455
* Number of threads for PT2 72
* Memory (Gb) 20.02060186177492
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1703154601 0.176E-02 1.0082620627 0.0322726367 2301.0295
4 -154.1722605149 0.253E-02 1.0222264357 0.0325987082 2979.7706
8 -154.1720243056 0.125E-02 1.0197036458 0.0325323798 3142.4385
9 -154.1726139279 0.125E-02 1.0235779655 0.0326262840 3621.4118
10 -154.1729769506 0.109E-02 1.0253944429 0.0326939858 3795.4675
12 -154.1727562404 0.830E-03 1.0242687741 0.0326466302 4012.9934
14 -154.1724888798 0.730E-03 1.0222483642 0.0326067116 4024.6450
15 -154.1724683567 0.679E-03 1.0215311604 0.0326226615 4540.7546
20 -154.1728479363 0.652E-03 1.0239861520 0.0326957401 4741.9786
21 -154.1730329280 0.648E-03 1.0252997906 0.0327278204 4856.7216
22 -154.1730921411 0.620E-03 1.0259686377 0.0327302880 5422.4159
26 -154.1730798504 0.587E-03 1.0258917152 0.0327340526 5816.3786
27 -154.1732932233 0.604E-03 1.0280287900 0.0327541354 5940.9878
28 -154.1732451765 0.584E-03 1.0274071871 0.0327547355 6536.2681
34 -154.1732231486 0.493E-03 1.0280672510 0.0327325273 7250.9015
41 -154.1731533392 0.429E-03 1.0273955283 0.0327251193 7323.1785
43 -154.1731425744 0.410E-03 1.0272340918 0.0327250931 7786.4450
45 -154.1731222304 0.392E-03 1.0274592626 0.0327182495 8262.6099
52 -154.1730456557 0.341E-03 1.0271136692 0.0326989503 8322.3525
55 -154.1729424552 0.336E-03 1.0264823961 0.0326786969 8473.2356
56 -154.1729362643 0.330E-03 1.0263173664 0.0326808352 8478.2107
58 -154.1729605664 0.317E-03 1.0260880200 0.0326970310 8965.0300
62 -154.1729415485 0.308E-03 1.0259760141 0.0326961125 9167.6393
========== ================= =========== =============== =============== =================
n_d = 1169055
Using pt2-matching weight in selection
# PT2 weight 0.5756041 1.736503
# Total weight 0.5756041 2.012387
.. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 33.060669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30069.374723 s ] [ CPU TIME: 2140892.040236 s ] <<<<< ..
* Number of generators 824679
.. >>>>> [ RES MEM : 28.623589 GB ] [ VIRT MEM : 33.060669 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30069.376862 s ] [ CPU TIME: 2140892.192320 s ] <<<<< ..
* Number of selectors 824679
* Number of comb teeth 100
* pt2_n_tasks_max 83
Using pt2-matching weight in selection
# PT2 weight 0.4089988 2.443867
# Total weight 0.4089988 2.832131
* Correlation ratio 0.7901508499876526
Summary at N_det = 826647
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.21914015 -154.00457328
# Excit. (au) 0.00000000 0.21456687
# Excit. (eV) 0.00000000 5.83866424
# PT2 -0.14228379 0.00025490 -0.16827762 0.00030291
# rPT2 -0.13869261 0.00024847 -0.16295195 0.00029333
#
# E+PT2 -154.36142394 0.00025490 -154.17285090 0.00030291
# E+rPT2 -154.35783276 0.00024847 -154.16752523 0.00029333
# Excit. (au) 0.00000000 0.00036048 0.18857305 0.00039589
# Excit. (eV) 0.00000000 0.00980926 5.13133595 0.01077281
# ============ ============================= =============================
N_det = 826647
N_states = 2
N_sop = 148063
* State 1
< S^2 > = 1.421459907197440E-012
E = -154.219140150994
Variance = 0.915593582149256
PT norm = 0.160913218880065
PT2 = -0.142283790583390
rPT2 = -0.138692613855079
E+PT2 = -154.361423941577 +/- 2.549003437699309E-004
E+rPT2 = -154.357832764849 +/- 2.484667775932647E-004
* State 2
< S^2 > = 1.594936513067342E-010
E = -154.004573279735
Variance = 1.02534761214339
PT norm = 0.180782814506455
PT2 = -0.168277615936849
rPT2 = -0.162951950857976
E+PT2 = -154.172850895672 +/- 3.029148789405213E-004
E+rPT2 = -154.167525230593 +/- 2.933282016889847E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.214566871259251 5.83866423991995
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.188573045905792 5.13133594800209
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.190307534256362 5.17853379847919
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.760008073861
Vee = 148.752169407246
Vecp = 0.000000000000000E+000
T = 153.950126879005
State 2
---------
Vnn = 98.8385716366158
Ven = -553.381963060118
Vee = 146.889297276084
Vecp = 0.000000000000000E+000
T = 153.649520867683
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1891 -154.38234412
-0.2685 -154.38384759
-0.3466 -154.38637030
-0.4032 -154.38711966
-0.4359 -154.38799265
-0.4504 -154.38856994
-0.4763 -154.38925047
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2318 -154.20514653 0.17719759 4.82179386
-0.2918 -154.20008211 0.18376549 5.00051553
-0.3431 -154.19733689 0.18903342 5.14386327
-0.3892 -154.19689011 0.19022955 5.17641186
-0.4294 -154.19812684 0.18986581 5.16651392
-0.4720 -154.20200417 0.18656577 5.07671524
-0.4901 -154.20610458 0.18314589 4.98365542
=========== =================== =================== ===================
* Number of unique beta determinants 300776
* Number of unique alpha determinants 300776
.. >>>>> [ RES MEM : 29.543655 GB ] [ VIRT MEM : 34.627346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30594.107832 s ] [ CPU TIME: 2176508.113592 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1993822
* Number of threads for diagonalization 72
* Memory(Gb) 4.016925040632486
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2185376331 0.000233 0.635E-02 -154.0038323617 0.000326 0.116E-01
2 -154.2487801919 0.000002 0.194E-03 -154.0565491062 0.000006 0.244E-02
3 -154.2490174276 0.000000 0.324E-04 -154.0585683681 0.000001 0.374E-03
4 -154.2490714083 0.000000 0.462E-05 -154.0598044892 0.000002 0.217E-03
5 -154.2490812822 0.000000 0.431E-06 -154.0601645150 0.000000 0.223E-04
6 -154.2490820980 0.000000 0.251E-07 -154.0602006260 0.000000 0.141E-05
7 -154.2490821542 0.000000 0.190E-08 -154.0602035475 0.000000 0.180E-06
8 -154.2490821583 0.000000 0.115E-09 -154.0602038851 0.000000 0.155E-07
9 -154.2490821586 0.000000 0.774E-11 -154.0602039176 0.000000 0.148E-08
10 -154.2490821586 0.000000 0.433E-12 -154.0602039205 0.000000 0.105E-09
11 -154.2490821586 0.000000 0.255E-13 -154.0602039207 0.000000 0.805E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 31.600910 GB ] [ VIRT MEM : 36.945435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36345.617643 s ] [ CPU TIME: 2566565.717141 s ] <<<<< ..
.. >>>>> [ RES MEM : 29.640171 GB ] [ VIRT MEM : 34.716419 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36345.860866 s ] [ CPU TIME: 2566572.925040 s ] <<<<< ..
* Energy of state 1 -154.2490821585711
* S^2 of state 1 0.8445603802680187E-13
* Energy of state 2 -154.0602039207300
* S^2 of state 2 0.2576194939710394E-11
* Saved determinants 1993822
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.4089988 2.443867
# Total weight 0.4089988 3.088240
.. >>>>> [ RES MEM : 29.325272 GB ] [ VIRT MEM : 34.403633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36395.180406 s ] [ CPU TIME: 2567216.324935 s ] <<<<< ..
* Number of generators 1979355
.. >>>>> [ RES MEM : 29.325272 GB ] [ VIRT MEM : 34.403633 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36395.185210 s ] [ CPU TIME: 2567216.670430 s ] <<<<< ..
* Number of selectors 1979355
* Number of comb teeth 100
* pt2_n_tasks_max 198
* PT2 Energy denominator -154.2490821585711
* PT2 Energy denominator -154.0602039207300
.. >>>>> [ RES MEM : 30.630768 GB ] [ VIRT MEM : 35.709999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36397.526369 s ] [ CPU TIME: 2567308.580834 s ] <<<<< ..
* Number of generators 1941068
.. >>>>> [ RES MEM : 30.630768 GB ] [ VIRT MEM : 35.709999 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 36397.531000 s ] [ CPU TIME: 2567308.914002 s ] <<<<< ..
* Number of selectors 1941068
* Number of comb teeth 100
* pt2_n_tasks_max 195
* Number of tasks 3151890
* Number of fragmented tasks 65882
* Number of threads for PT2 72
* Memory (Gb) 48.17059945449233
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3667674768 0.170E-02 0.7856064150 0.0203738981 3621.0982
5 -154.3663393482 0.890E-03 0.7842591249 0.0202829347 5561.3547
12 -154.3662887237 0.587E-03 0.7877278419 0.0202113278 6701.4736
13 -154.3663030126 0.539E-03 0.7884027245 0.0201898445 6804.2556
18 -154.3658087714 0.527E-03 0.7842142858 0.0201249538 7257.2690
25 -154.3652867478 0.579E-03 0.7788182176 0.0200726612 8145.7088
33 -154.3655657720 0.568E-03 0.7811093446 0.0201109943 8210.9017
34 -154.3655236865 0.552E-03 0.7809604970 0.0200997943 8443.2416
35 -154.3654335688 0.544E-03 0.7801994378 0.0200884554 8673.6616
36 -154.3655044647 0.533E-03 0.7803054142 0.0201046278 9326.0047
38 -154.3655934687 0.495E-03 0.7804121454 0.0201339981 9964.9237
41 -154.3656267218 0.461E-03 0.7803896694 0.0201420415 10032.0766
47 -154.3654805095 0.403E-03 0.7785526576 0.0201385071 10377.7596
49 -154.3653641044 0.395E-03 0.7776652581 0.0201178103 10617.6730
52 -154.3655272625 0.389E-03 0.7787273645 0.0201433991 12281.1935
55 -154.3656268501 0.397E-03 0.7793305216 0.0201618569 13055.4274
74 -154.3654711706 0.361E-03 0.7774931482 0.0201521424 13095.0066
77 -154.3654436709 0.364E-03 0.7771746455 0.0201487704 15067.4637
78 -154.3654724495 0.360E-03 0.7776075032 0.0201492517 15415.3036
79 -154.3655576725 0.366E-03 0.7780532660 0.0201664994 15436.2996
97 -154.3657043605 0.304E-03 0.7797195018 0.0201780709 15720.2548
105 -154.3655807865 0.292E-03 0.7787672289 0.0201568816 15948.3507
106 -154.3656020388 0.290E-03 0.7789182724 0.0201602359 16228.9895
110 -154.3656296228 0.288E-03 0.7788684466 0.0201724506 18049.2979
127 -154.3654100552 0.230E-03 0.7776513978 0.0201243375 19424.8398
128 -154.3653958962 0.229E-03 0.7774464674 0.0201243139 19436.2557
142 -154.3654051884 0.223E-03 0.7778411953 0.0201194586 21144.5305
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 31.073666 GB ] [ VIRT MEM : 35.953518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57555.587125 s ] [ CPU TIME: 4084970.730003 s ] <<<<< ..
* Number of generators 1979296
.. >>>>> [ RES MEM : 31.073666 GB ] [ VIRT MEM : 35.953518 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 57555.591723 s ] [ CPU TIME: 4084971.060983 s ] <<<<< ..
* Number of selectors 1979296
* Number of comb teeth 100
* pt2_n_tasks_max 198
* Number of tasks 3428686
* Number of fragmented tasks 90558
* Number of threads for PT2 72
* Memory (Gb) 48.17260446369648
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1929111780 0.150E-02 0.8639713412 0.0237074121 5340.0824
4 -154.1914171603 0.191E-02 0.8509947450 0.0235339196 5646.9128
6 -154.1911147534 0.133E-02 0.8458005868 0.0235632417 6361.1876
8 -154.1907102666 0.999E-03 0.8459256187 0.0234649783 6842.8584
10 -154.1895559435 0.112E-02 0.8359159827 0.0233342862 7310.2777
13 -154.1897572921 0.888E-03 0.8378893002 0.0233675828 7582.8796
14 -154.1896951883 0.823E-03 0.8377712865 0.0233518011 8041.5284
16 -154.1897484787 0.755E-03 0.8371652701 0.0233772264 8919.2236
17 -154.1896630438 0.789E-03 0.8368303951 0.0233546269 9307.2226
18 -154.1896371343 0.744E-03 0.8359870497 0.0233740483 10587.7436
25 -154.1898398388 0.607E-03 0.8357188162 0.0234495413 11392.8229
29 -154.1900207659 0.544E-03 0.8373589708 0.0234625779 12166.3664
31 -154.1897238208 0.519E-03 0.8353195064 0.0234105877 13243.1506
36 -154.1896625394 0.429E-03 0.8346613852 0.0234049183 14062.5146
40 -154.1897866033 0.417E-03 0.8363458316 0.0234152256 14293.0696
41 -154.1898952335 0.433E-03 0.8371676791 0.0234333416 14947.2036
45 -154.1899081818 0.400E-03 0.8375241729 0.0234352563 15997.1310
50 -154.1899371080 0.375E-03 0.8375724801 0.0234411489 17160.8775
58 -154.1902473795 0.350E-03 0.8395505870 0.0234820951 17935.3546
63 -154.1901758428 0.316E-03 0.8390686868 0.0234735803 19058.4786
68 -154.1901822582 0.305E-03 0.8395680612 0.0234664271 19373.6166
73 -154.1902332896 0.294E-03 0.8396638170 0.0234831064 19866.4105
77 -154.1902883849 0.290E-03 0.8400287809 0.0234906968 21331.9082
82 -154.1903535639 0.279E-03 0.8404663811 0.0235006355 22032.6166
87 -154.1903981042 0.256E-03 0.8406736142 0.0235136049 22582.1337
88 -154.1903874018 0.253E-03 0.8405743836 0.0235118208 22595.7641
91 -154.1905080943 0.261E-03 0.8416700790 0.0235251056 23352.9730
98 -154.1904329489 0.256E-03 0.8410407692 0.0235119012 23436.3405
========== ================= =========== =============== =============== =================
n_d = 2819690
Using pt2-matching weight in selection
# PT2 weight 0.4089988 2.443867
# Total weight 0.4089988 3.088240
.. >>>>> [ RES MEM : 37.492229 GB ] [ VIRT MEM : 41.779064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81007.977798 s ] [ CPU TIME: 5766540.258639 s ] <<<<< ..
* Number of generators 1979355
.. >>>>> [ RES MEM : 37.492229 GB ] [ VIRT MEM : 41.779064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 81007.982398 s ] [ CPU TIME: 5766540.590619 s ] <<<<< ..
* Number of selectors 1979355
* Number of comb teeth 100
* pt2_n_tasks_max 198
Using pt2-matching weight in selection
# PT2 weight 0.3882090 2.574744
# Total weight 0.3882090 3.253626
* Correlation ratio 0.8287892420706376
Summary at N_det = 1993822
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.24908216 -154.06020392
# Excit. (au) 0.00000000 0.18887824
# Excit. (eV) 0.00000000 5.13964065
# PT2 -0.11636178 0.00020741 -0.13024566 0.00024687
# rPT2 -0.11406593 0.00020332 -0.12725347 0.00024120
#
# E+PT2 -154.36544393 0.00020741 -154.19044958 0.00024687
# E+rPT2 -154.36314809 0.00020332 -154.18745739 0.00024120
# Excit. (au) 0.00000000 0.00029333 0.17499435 0.00032244
# Excit. (eV) 0.00000000 0.00798182 4.76184079 0.00877403
# ============ ============================= =============================
N_det = 1993822
N_states = 2
N_sop = 300516
* State 1
< S^2 > = 8.445603802680187E-014
E = -154.249082158571
Variance = 0.777961681583933
PT norm = 0.141870850479602
PT2 = -0.116361775478793
rPT2 = -0.114065931888767
E+PT2 = -154.365443934050 +/- 2.074131495937416E-004
E+rPT2 = -154.363148090460 +/- 2.033208422357404E-004
* State 2
< S^2 > = 2.576194939710394E-012
E = -154.060203920730
Variance = 0.841282958552677
PT norm = 0.153341422331365
PT2 = -0.130245658829495
rPT2 = -0.127253472618870
E+PT2 = -154.190449579560 +/- 2.468746164201862E-004
E+rPT2 = -154.187457393349 +/- 2.412030659850761E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.188878237841095 5.13964064680535
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.174994354490394 4.76184079002776
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.175690697111008 4.78078924527555
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.825928384199
Vee = 148.741727983990
Vecp = 0.000000000000000E+000
T = 153.996546605022
State 2
---------
Vnn = 98.8385716366158
Ven = -553.925169360179
Vee = 147.260660641319
Vecp = 0.000000000000000E+000
T = 153.765733161514
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1387 -154.38776763
-0.1891 -154.38427619
-0.2685 -154.38442587
-0.3466 -154.38608724
-0.4032 -154.38668183
-0.4359 -154.38736722
-0.4504 -154.38783132
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1630 -154.25850908 0.12925855 3.51730580
-0.2318 -154.22588200 0.15839419 4.31012711
-0.2918 -154.21620698 0.16821890 4.57747109
-0.3431 -154.21108301 0.17500423 4.76210941
-0.3892 -154.20860312 0.17807872 4.84577055
-0.4294 -154.20794984 0.17941738 4.88219741
-0.4720 -154.20948352 0.17834780 4.85309284
=========== =================== =================== ===================
* Number of unique beta determinants 631280
* Number of unique alpha determinants 631280
.. >>>>> [ RES MEM : 39.530937 GB ] [ VIRT MEM : 45.187469 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 83260.143026 s ] [ CPU TIME: 5917918.646471 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 4806105
* Number of threads for diagonalization 72
* Memory(Gb) 9.254832763224840
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2485852277 0.000224 0.334E-02 -154.0590559626 0.000443 0.600E-02
2 -154.2651829999 0.000003 0.149E-03 -154.0869586355 0.000007 0.196E-02
3 -154.2654103395 0.000000 0.173E-04 -154.0886430566 0.000001 0.387E-03
4 -154.2654752478 0.000000 0.581E-05 -154.0899736677 0.000004 0.205E-03
5 -154.2654868938 0.000000 0.441E-06 -154.0904438341 0.000001 0.207E-04
6 -154.2654880203 0.000000 0.786E-07 -154.0904922009 0.000000 0.390E-05
7 -154.2654881693 0.000000 0.603E-08 -154.0904992347 0.000000 0.308E-06
8 -154.2654881838 0.000000 0.647E-09 -154.0904999188 0.000000 0.303E-07
9 -154.2654881852 0.000000 0.590E-10 -154.0904999848 0.000000 0.336E-08
10 -154.2654881854 0.000000 0.433E-11 -154.0904999919 0.000000 0.332E-09
11 -154.2654881854 0.000000 0.325E-12 -154.0904999926 0.000000 0.469E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 44.754246 GB ] [ VIRT MEM : 51.056808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107887.365455 s ] [ CPU TIME: 7574662.988550 s ] <<<<< ..
.. >>>>> [ RES MEM : 39.884281 GB ] [ VIRT MEM : 45.540680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107888.057484 s ] [ CPU TIME: 7574669.879581 s ] <<<<< ..
* Energy of state 1 -154.2654881853896
* S^2 of state 1 0.2306714528370753E-11
* Energy of state 2 -154.0904999925885
* S^2 of state 2 0.2309036197097651E-09
* Saved determinants 4806105
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.3882090 2.574744
# Total weight 0.3882090 3.655438
.. >>>>> [ RES MEM : 38.851891 GB ] [ VIRT MEM : 43.510590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108007.740947 s ] [ CPU TIME: 7576116.886784 s ] <<<<< ..
* Number of generators 4745317
.. >>>>> [ RES MEM : 38.851891 GB ] [ VIRT MEM : 43.510590 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108007.751537 s ] [ CPU TIME: 7576117.637589 s ] <<<<< ..
* Number of selectors 4745317
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2654881853896
* PT2 Energy denominator -154.0904999925885
.. >>>>> [ RES MEM : 42.190506 GB ] [ VIRT MEM : 46.856800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108014.454399 s ] [ CPU TIME: 7576355.033954 s ] <<<<< ..
* Number of generators 4600374
.. >>>>> [ RES MEM : 42.190506 GB ] [ VIRT MEM : 46.856800 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108014.464208 s ] [ CPU TIME: 7576355.043686 s ] <<<<< ..
* Number of selectors 4600374
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6851649
* Number of fragmented tasks 75005
* Number of threads for PT2 72
* Memory (Gb) 115.9926886967570
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3697296443 0.146E-02 0.7104455852 0.0174932064 6529.2784
6 -154.3697343215 0.919E-03 0.7100092525 0.0174945662 7050.3526
7 -154.3700794744 0.842E-03 0.7119971919 0.0175628903 8116.2440
8 -154.3703369949 0.772E-03 0.7131622138 0.0176227331 8537.1639
9 -154.3702192994 0.689E-03 0.7114337246 0.0176235317 9543.9808
13 -154.3683151573 0.963E-03 0.6992833764 0.0172945751 9702.8797
14 -154.3684362113 0.899E-03 0.7004617378 0.0173081022 9991.6097
15 -154.3684874951 0.837E-03 0.7005423810 0.0173241539 11314.4225
19 -154.3684038358 0.675E-03 0.6993567033 0.0173235123 11407.5128
20 -154.3683153199 0.646E-03 0.6986613725 0.0173103782 11557.3778
21 -154.3681781605 0.629E-03 0.6975384458 0.0172902457 11730.6367
22 -154.3681369330 0.601E-03 0.6967248615 0.0172979873 12086.1986
23 -154.3683203209 0.603E-03 0.6986249966 0.0173223738 12417.7657
25 -154.3681296070 0.570E-03 0.6972619748 0.0172910582 12883.7599
26 -154.3679256477 0.542E-03 0.6962427217 0.0172401636 13108.1337
28 -154.3677696273 0.517E-03 0.6954393738 0.0172105265 16524.6965
38 -154.3678806062 0.447E-03 0.6968789776 0.0172191373 18036.5998
40 -154.3677930810 0.429E-03 0.6962737495 0.0172027570 20253.8736
52 -154.3676694401 0.411E-03 0.6954030887 0.0171807942 20449.0695
56 -154.3677262637 0.398E-03 0.6955052171 0.0171997853 20458.0438
59 -154.3677934281 0.366E-03 0.6958717883 0.0172088200 20465.5777
60 -154.3677775727 0.360E-03 0.6957893662 0.0172061173 20706.9138
61 -154.3677706466 0.354E-03 0.6959661837 0.0172021750 21728.2207
62 -154.3677297518 0.351E-03 0.6955269149 0.0171978406 24263.0029
65 -154.3677322418 0.342E-03 0.6953892398 0.0172013511 24580.8995
80 -154.3675801105 0.293E-03 0.6942865796 0.0171753644 26882.3347
89 -154.3675594100 0.278E-03 0.6937809065 0.0171805637 27196.0967
93 -154.3676905371 0.274E-03 0.6949075637 0.0172001911 27326.8207
97 -154.3676089269 0.276E-03 0.6945596360 0.0171820753 27542.6437
101 -154.3676030658 0.270E-03 0.6946001650 0.0171791304 29137.3645
111 -154.3674814323 0.252E-03 0.6942794526 0.0171460978 29623.0248
114 -154.3674687000 0.248E-03 0.6940532075 0.0171470848 30657.4897
116 -154.3674800511 0.244E-03 0.6940576024 0.0171500247 30774.4734
119 -154.3675267851 0.240E-03 0.6946442808 0.0171531243 32650.2416
131 -154.3675823333 0.216E-03 0.6951621704 0.0171626917 32891.0058
132 -154.3675731193 0.215E-03 0.6950028153 0.0171625395 35075.1975
143 -154.3675969080 0.201E-03 0.6955796624 0.0171596336 35909.4586
144 -154.3675748060 0.201E-03 0.6954009598 0.0171562667 35932.4587
146 -154.3675619416 0.201E-03 0.6952940292 0.0171538465 37008.8920
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 47.902214 GB ] [ VIRT MEM : 53.453091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145055.856249 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 4744338
.. >>>>> [ RES MEM : 47.902214 GB ] [ VIRT MEM : 53.453091 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 145055.866663 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 4744338
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 7798974
* Number of fragmented tasks 132472
* Number of threads for PT2 72
* Memory (Gb) 115.9998054998368
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1992215215 0.103E-02 0.7335573411 0.0187380533 8098.3438
4 -154.2006301849 0.169E-02 0.7409122681 0.0189887552 9370.3892
5 -154.2006356103 0.141E-02 0.7374406364 0.0190291143 9372.2446
6 -154.2011223562 0.125E-02 0.7404569762 0.0190915010 9705.2506
7 -154.2008081795 0.109E-02 0.7382499117 0.0190310123 10177.9369
8 -154.2009063024 0.873E-03 0.7383721460 0.0190534361 10608.7405
9 -154.2008300332 0.771E-03 0.7367589709 0.0190670958 11546.7509
10 -154.2008205259 0.720E-03 0.7364763679 0.0190865764 14452.7738
14 -154.2020436245 0.102E-02 0.7445511997 0.0192893454 14548.8166
15 -154.2020132439 0.948E-03 0.7456172723 0.0192509717 14745.6520
17 -154.2021244856 0.843E-03 0.7458556035 0.0192717615 15967.2892
18 -154.2018913710 0.829E-03 0.7444191411 0.0192197275 16160.9981
19 -154.2018354585 0.755E-03 0.7440830958 0.0192114658 16181.5201
20 -154.2019001292 0.718E-03 0.7446614008 0.0192223043 16744.6869
21 -154.2017627934 0.697E-03 0.7438335029 0.0191897227 18178.1439
22 -154.2019085057 0.680E-03 0.7457281831 0.0191945694 18291.0352
24 -154.2018011208 0.628E-03 0.7447125259 0.0191845143 20616.3088
27 -154.2018819943 0.572E-03 0.7462535169 0.0191734437 21555.5719
30 -154.2018174341 0.503E-03 0.7458337843 0.0191667278 21954.1558
31 -154.2017746354 0.488E-03 0.7453305626 0.0191629548 24282.3029
35 -154.2021172295 0.473E-03 0.7475525788 0.0192131883 24624.9817
36 -154.2021216354 0.459E-03 0.7476492076 0.0192155488 25439.5149
37 -154.2021567506 0.448E-03 0.7475255374 0.0192277530 25615.3951
38 -154.2021062437 0.439E-03 0.7472791023 0.0192192597 26734.8766
40 -154.2022870821 0.428E-03 0.7485767780 0.0192495639 28840.0838
41 -154.2021860526 0.429E-03 0.7477454360 0.0192343160 29012.5189
44 -154.2022289700 0.424E-03 0.7482884801 0.0192421628 29325.3110
50 -154.2022840556 0.403E-03 0.7498811512 0.0192323702 30208.9638
51 -154.2023597261 0.402E-03 0.7504928074 0.0192421324 31437.6540
52 -154.2023862913 0.395E-03 0.7509173290 0.0192419726 31818.6169
54 -154.2023533672 0.373E-03 0.7505826665 0.0192403753 32480.6629
58 -154.2023005558 0.356E-03 0.7499734256 0.0192400278 33800.6318
61 -154.2022713862 0.335E-03 0.7498991668 0.0192316339 35153.3739
63 -154.2022430686 0.331E-03 0.7494754370 0.0192298890 35630.4024
69 -154.2021865427 0.319E-03 0.7488372034 0.0192215543 35732.2239
73 -154.2022528191 0.308E-03 0.7491923233 0.0192382099 37184.7808
77 -154.2023380940 0.303E-03 0.7502073090 0.0192430154 39517.6408
86 -154.2023289434 0.288E-03 0.7504645033 0.0192356310 39727.2749
87 -154.2023468868 0.279E-03 0.7506229488 0.0192372307 39920.8859
89 -154.2023465317 0.274E-03 0.7506813728 0.0192367685 40518.8579
91 -154.2023391118 0.268E-03 0.7505437276 0.0192360145 41657.6680
92 -154.2023273327 0.265E-03 0.7504487555 0.0192352127 42188.0629
93 -154.2023282681 0.262E-03 0.7506292207 0.0192325750 43706.1408
98 -154.2023531259 0.250E-03 0.7508235364 0.0192363973 45325.9288
109 -154.2025999378 0.241E-03 0.7531471850 0.0192660039 45930.4939
111 -154.2026293075 0.238E-03 0.7532889747 0.0192706865 48026.0098
122 -154.2025786064 0.227E-03 0.7527939943 0.0192664726 48349.6799
124 -154.2025726560 0.224E-03 0.7527625625 0.0192650047 48978.3980
125 -154.2025789385 0.222E-03 0.7529145469 0.0192637125 49564.2011
126 -154.2025356588 0.225E-03 0.7525971421 0.0192567291 50589.6994
128 -154.2025344228 0.223E-03 0.7527453608 0.0192543187 50630.5319
========== ================= =========== =============== =============== =================
n_d = 6796858
Using pt2-matching weight in selection
# PT2 weight 0.3882090 2.574744
# Total weight 0.3882090 3.655438
.. >>>>> [ RES MEM : 53.730331 GB ] [ VIRT MEM : 57.963329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195726.952619 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 4745317
.. >>>>> [ RES MEM : 53.730331 GB ] [ VIRT MEM : 57.963329 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 195726.963199 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 4745317
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.4854957 2.059751
# Total weight 0.4854957 2.924287
* Correlation ratio 0.8500290233407083
Summary at N_det = 4806105
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.26548819 -154.09049999
# Excit. (au) 0.00000000 0.17498819
# Excit. (eV) 0.00000000 4.76167312
# PT2 -0.10203346 0.00019654 -0.11200881 0.00022057
# rPT2 -0.10031325 0.00019322 -0.10989342 0.00021641
#
# E+PT2 -154.36752164 0.00019654 -154.20250880 0.00022057
# E+rPT2 -154.36580144 0.00019322 -154.20039341 0.00021641
# Excit. (au) 0.00000000 0.00027794 0.16501284 0.00029543
# Excit. (eV) 0.00000000 0.00756324 4.49022984 0.00803906
# ============ ============================= =============================
N_det = 4806105
N_states = 2
N_sop = 566542
* State 1
< S^2 > = 2.306714528370753E-012
E = -154.265488185390
Variance = 0.695116744288951
PT norm = 0.130951515162038
PT2 = -0.102033456115443
rPT2 = -0.100313254402855
E+PT2 = -154.367521641505 +/- 1.965359357991637E-004
E+rPT2 = -154.365801439793 +/- 1.932224985579096E-004
* State 2
< S^2 > = 2.309036197097651E-010
E = -154.090499992588
Variance = 0.752552199536655
PT norm = 0.138742368538676
PT2 = -0.112008808973993
rPT2 = -0.109893421617635
E+PT2 = -154.202508801562 +/- 2.205728233205410E-004
E+rPT2 = -154.200393414206 +/- 2.164071066605518E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.174988192801152 4.76167312185782
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.165012839942601 4.49022983858680
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.165408025586373 4.50098339188642
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.859552283226
Vee = 148.731697618717
Vecp = 0.000000000000000E+000
T = 154.023794842504
State 2
---------
Vnn = 98.8385716366158
Ven = -554.419821938689
Vee = 147.620370651584
Vecp = 0.000000000000000E+000
T = 153.870379657900
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1141 -154.38515521
-0.1387 -154.38681078
-0.1891 -154.38473007
-0.2685 -154.38465324
-0.3466 -154.38592876
-0.4032 -154.38643096
-0.4359 -154.38700546
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1273 -154.28228163 0.10287358 2.79933370
-0.1630 -154.26652645 0.12028433 3.27310465
-0.2318 -154.23766337 0.14706670 4.00189035
-0.2918 -154.22697272 0.15768052 4.29070721
-0.3431 -154.22111445 0.16481430 4.48482742
-0.3892 -154.21786676 0.16856420 4.58686720
-0.4294 -154.21638267 0.17062280 4.64288458
=========== =================== =================== ===================
* Number of unique beta determinants 1264004
* Number of unique alpha determinants 1264004
.. >>>>> [ RES MEM : 59.213318 GB ] [ VIRT MEM : 66.598942 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 204907.728919 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 11581751
* Number of threads for diagonalization 72
* Memory(Gb) 21.12814087048173
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2646288370 0.000387 0.188E-02 -154.0895477139 0.000447 0.317E-02
2 -154.2734057424 0.000007 0.852E-04 -154.1039393450 0.000009 0.515E-03
3 -154.2735450205 0.000000 0.135E-04 -154.1044711515 0.000001 0.105E-03
4 -154.2735752614 0.000000 0.566E-05 -154.1047780399 0.000002 0.623E-04
5 -154.2735835466 0.000000 0.371E-06 -154.1049294575 0.000000 0.116E-04
6 -154.2735844240 0.000000 0.698E-07 -154.1049557312 0.000000 0.421E-05
7 -154.2735845826 0.000000 0.596E-08 -154.1049630940 0.000000 0.416E-06
8 -154.2735845980 0.000000 0.695E-09 -154.1049640869 0.000000 0.415E-07
9 -154.2735845995 0.000000 0.604E-10 -154.1049641848 0.000000 0.452E-08
10 -154.2735845996 -0.000000 0.960E-11 -154.1049641960 0.000000 0.646E-09
11 -154.2735845997 -0.000000 0.899E-12 -154.1049641974 0.000000 0.783E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 70.742516 GB ] [ VIRT MEM : 79.681934 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305677.526425 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 59.007019 GB ] [ VIRT MEM : 66.392368 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305679.060696 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2735845996616
* S^2 of state 1 -0.3970973410711404E-11
* Energy of state 2 -154.1049641974080
* S^2 of state 2 0.2268347577970152E-09
* Saved determinants 11581751
Using pt2-matching weight in selection
# PT2 weight 0.4854957 2.059751
# Total weight 0.4854957 3.110978
.. >>>>> [ RES MEM : 56.650318 GB ] [ VIRT MEM : 60.883804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305969.744083 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11417766
.. >>>>> [ RES MEM : 56.650318 GB ] [ VIRT MEM : 60.883804 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305969.769031 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11417766
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2735845996616
* PT2 Energy denominator -154.1049641974080
.. >>>>> [ RES MEM : 59.313229 GB ] [ VIRT MEM : 63.561543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305981.758663 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11088979
.. >>>>> [ RES MEM : 59.313229 GB ] [ VIRT MEM : 63.561543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 305981.781844 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11088979
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 13426540
* Number of fragmented tasks 79677
* Number of threads for PT2 29
* Memory (Gb) 110.6940747772530
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.3696286164 0.215E-02 0.6648406910 0.0157785830 13689.3599
4 -154.3704094680 0.160E-02 0.6749492412 0.0158277163 14065.6510
5 -154.3714242881 0.163E-02 0.6798189669 0.0160398456 15189.6410
6 -154.3709410511 0.140E-02 0.6768167787 0.0159654613 16163.5022
7 -154.3713286427 0.123E-02 0.6796470040 0.0160490560 17711.2427
8 -154.3708245598 0.118E-02 0.6758346112 0.0159737943 18764.2314
9 -154.3709413159 0.105E-02 0.6752976733 0.0160086351 19446.2732
10 -154.3706374829 0.101E-02 0.6724701071 0.0159696711 19777.1435
11 -154.3709232182 0.956E-03 0.6738219572 0.0160231789 21972.7550
13 -154.3701894188 0.976E-03 0.6680718495 0.0159200490 22784.4596
14 -154.3704544771 0.942E-03 0.6702924153 0.0159544193 23306.0722
15 -154.3706983555 0.949E-03 0.6723941583 0.0159963857 25969.2425
19 -154.3713016928 0.802E-03 0.6785602792 0.0160673274 26443.2148
20 -154.3710471249 0.802E-03 0.6763974187 0.0160326520 27864.2456
21 -154.3709769916 0.766E-03 0.6760462044 0.0160193484 27997.6748
22 -154.3707393200 0.769E-03 0.6746227002 0.0159825321 28803.6128
23 -154.3708554513 0.733E-03 0.6750911231 0.0160060254 29015.2491
24 -154.3707386102 0.711E-03 0.6743057402 0.0159846892 29637.5974
25 -154.3707966310 0.684E-03 0.6743559870 0.0159996909 30139.3256
26 -154.3706450647 0.675E-03 0.6727565102 0.0159856764 30760.1112
27 -154.3703982468 0.695E-03 0.6708494534 0.0159477797 32033.6259
28 -154.3702282700 0.691E-03 0.6696131000 0.0159204186 32466.8779
29 -154.3702855271 0.669E-03 0.6702261446 0.0159267803 33099.5884
30 -154.3703831061 0.654E-03 0.6706502208 0.0159503354 34635.2586
31 -154.3701704346 0.668E-03 0.6693810847 0.0159114653 34663.5977
32 -154.3699499299 0.683E-03 0.6678284200 0.0158728649 36568.6356
34 -154.3695897607 0.698E-03 0.6654460255 0.0158094130 36946.2559
35 -154.3698089425 0.713E-03 0.6671330711 0.0158413318 38043.5134
36 -154.3697782015 0.693E-03 0.6668969084 0.0158328201 38985.6775
39 -154.3698529655 0.621E-03 0.6671283412 0.0158577829 40043.3460
40 -154.3698271983 0.606E-03 0.6667076205 0.0158569484 40451.3327
41 -154.3698018449 0.591E-03 0.6664062097 0.0158540125 40882.9434
42 -154.3697654863 0.578E-03 0.6660794835 0.0158494032 41500.5075
43 -154.3696486238 0.577E-03 0.6650608579 0.0158339023 42254.3355
44 -154.3696792459 0.564E-03 0.6650490421 0.0158409774 42675.5959
45 -154.3697111415 0.552E-03 0.6655511229 0.0158414838 43200.1147
46 -154.3696430205 0.544E-03 0.6653983657 0.0158236868 43448.1801
47 -154.3695043333 0.510E-03 0.6644777294 0.0157986677 44243.5669
48 -154.3694974466 0.499E-03 0.6645346080 0.0157967496 44531.6945
49 -154.3696740918 0.520E-03 0.6660383025 0.0158216195 46516.3131
50 -154.3696499735 0.510E-03 0.6659606953 0.0158149505 47053.0351
52 -154.3694579906 0.510E-03 0.6649560472 0.0157776590 47371.8046
53 -154.3694820744 0.501E-03 0.6651549596 0.0157821146 47388.0790
54 -154.3695399708 0.495E-03 0.6655566638 0.0157927171 47742.1702
55 -154.3696418995 0.497E-03 0.6663310682 0.0158078497 48738.6096
57 -154.3696643640 0.480E-03 0.6662948678 0.0158154197 49369.3104
58 -154.3698459596 0.478E-03 0.6677226393 0.0158449035 49492.3941
59 -154.3698821940 0.471E-03 0.6680223742 0.0158498809 49531.2111
60 -154.3698486890 0.464E-03 0.6677696324 0.0158444573 51218.5461
61 -154.3698434107 0.457E-03 0.6677371194 0.0158429960 51559.9192
63 -154.3698057141 0.443E-03 0.6674502770 0.0158345532 51646.7124
64 -154.3696868851 0.452E-03 0.6663984201 0.0158184836 51759.7680
65 -154.3697046366 0.446E-03 0.6665584627 0.0158187833 52362.2922
67 -154.3697234861 0.432E-03 0.6667697395 0.0158212118 52860.0218
68 -154.3697478650 0.427E-03 0.6667504909 0.0158288241 53502.8679
69 -154.3697262148 0.421E-03 0.6665517225 0.0158267195 54209.7512
70 -154.3696868703 0.417E-03 0.6663042524 0.0158195374 55564.2304
74 -154.3696478950 0.385E-03 0.6662383464 0.0158106572 55835.9842
75 -154.3696390602 0.380E-03 0.6661954988 0.0158089428 57337.0448
77 -154.3696889865 0.372E-03 0.6666043589 0.0158151433 57834.2456
78 -154.3697483415 0.372E-03 0.6669001063 0.0158286786 58423.6329
81 -154.3696439482 0.364E-03 0.6657265352 0.0158192778 59160.8398
82 -154.3696348775 0.360E-03 0.6655146857 0.0158203693 59185.0091
83 -154.3696603766 0.357E-03 0.6657539901 0.0158222790 59248.6868
84 -154.3696332352 0.353E-03 0.6654129812 0.0158193089 59987.8544
85 -154.3697137858 0.358E-03 0.6658836063 0.0158320490 60930.4653
86 -154.3697178972 0.354E-03 0.6657450407 0.0158352618 62449.3546
89 -154.3696769433 0.355E-03 0.6653079525 0.0158305817 62871.3315
91 -154.3697278185 0.351E-03 0.6658367822 0.0158366316 62920.2083
92 -154.3696957969 0.349E-03 0.6655707327 0.0158317807 64218.5243
95 -154.3696756515 0.341E-03 0.6655444573 0.0158262018 64463.0731
96 -154.3696719573 0.337E-03 0.6654425055 0.0158273794 64989.7597
97 -154.3696226009 0.337E-03 0.6649308421 0.0158228662 66358.1261
100 -154.3696043606 0.329E-03 0.6647352241 0.0158207637 66696.6251
103 -154.3696279692 0.323E-03 0.6650884682 0.0158206413 67668.0358
104 -154.3696109370 0.320E-03 0.6649814474 0.0158173625 68484.9139
107 -154.3697510963 0.297E-03 0.6659352721 0.0158413842 69634.7168
111 -154.3698690522 0.293E-03 0.6669267808 0.0158574356 70322.3496
113 -154.3698946375 0.289E-03 0.6670048801 0.0158620163 72167.3906
114 -154.3698893221 0.286E-03 0.6669331584 0.0158613649 74228.2040
123 -154.3698629096 0.274E-03 0.6667180045 0.0158588023 74557.8233
124 -154.3698712215 0.272E-03 0.6668351901 0.0158588994 75370.4002
125 -154.3698860838 0.270E-03 0.6669247598 0.0158606579 75512.6918
126 -154.3698748032 0.268E-03 0.6668511276 0.0158586033 76640.6768
129 -154.3698289883 0.246E-03 0.6665770215 0.0158510884 77156.5369
131 -154.3698770465 0.245E-03 0.6670734792 0.0158569278 78526.8636
135 -154.3698355476 0.242E-03 0.6668694233 0.0158489239 78856.9785
136 -154.3698068560 0.242E-03 0.6666123675 0.0158451570 80038.9873
137 -154.3698181912 0.240E-03 0.6667024567 0.0158470726 80733.2991
138 -154.3698321555 0.239E-03 0.6667084422 0.0158507694 82002.7246
139 -154.3698521521 0.238E-03 0.6667807625 0.0158559682 82672.7562
141 -154.3698764966 0.235E-03 0.6669189144 0.0158604975 83020.7708
146 -154.3698959784 0.235E-03 0.6670710602 0.0158628029 83864.2270
147 -154.3699035210 0.230E-03 0.6669817754 0.0158682491 83915.7229
148 -154.3699101165 0.229E-03 0.6670553580 0.0158685064 85045.5056
151 -154.3699597378 0.228E-03 0.6676790879 0.0158706700 85199.2296
152 -154.3699499783 0.226E-03 0.6676200978 0.0158688604 85795.4379
153 -154.3699460124 0.225E-03 0.6675480642 0.0158695898 86366.8414
154 -154.3699393125 0.223E-03 0.6674207645 0.0158700389 86930.4482
155 -154.3699563867 0.223E-03 0.6676319692 0.0158716526 87925.7779
156 -154.3699608876 0.221E-03 0.6676488813 0.0158722359 89252.4961
159 -154.3699514577 0.218E-03 0.6673547541 0.0158738639 89385.1236
161 -154.3699355123 0.215E-03 0.6671050908 0.0158731034 89738.2519
162 -154.3699170022 0.215E-03 0.6669096317 0.0158727947 90735.2109
165 -154.3698595650 0.201E-03 0.6663923120 0.0158666570 91214.3482
167 -154.3698313208 0.200E-03 0.6661737696 0.0158624837 91286.9441
168 -154.3698037141 0.200E-03 0.6659575640 0.0158582621 91471.6688
169 -154.3697881195 0.200E-03 0.6657533484 0.0158570752 92248.4395
170 -154.3697707758 0.199E-03 0.6656627585 0.0158547870 92720.5043
171 -154.3697593825 0.199E-03 0.6655725518 0.0158530296 93350.7392
172 -154.3697638900 0.197E-03 0.6655475439 0.0158544641 93875.4033
174 -154.3697436970 0.196E-03 0.6654465869 0.0158496096 94101.3277
175 -154.3697135216 0.197E-03 0.6651517435 0.0158462080 95189.4781
179 -154.3697184587 0.198E-03 0.6652931929 0.0158451705 95465.8970
181 -154.3697131061 0.197E-03 0.6651616632 0.0158459114 96408.8221
182 -154.3697064863 0.196E-03 0.6650497939 0.0158454509 97589.5662
187 -154.3697364178 0.194E-03 0.6652187021 0.0158511246 98125.3666
188 -154.3697314309 0.193E-03 0.6651405538 0.0158510566 99173.9811
190 -154.3697498251 0.191E-03 0.6652364588 0.0158541208 99996.4203
191 -154.3697666840 0.191E-03 0.6654481838 0.0158547944 **********
192 -154.3697687940 0.190E-03 0.6654619039 0.0158552620 **********
194 -154.3697630338 0.188E-03 0.6654119944 0.0158544058 **********
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 62.656807 GB ] [ VIRT MEM : 66.938610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407936.127124 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11388516
.. >>>>> [ RES MEM : 62.656807 GB ] [ VIRT MEM : 66.938610 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407936.151645 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11388516
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 14937299
* Number of fragmented tasks 158201
* Number of threads for PT2 28
* Memory (Gb) 106.9107487474382
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2083218766 0.189E-02 0.7248570013 0.0169524597 18338.7254
4 -154.2094462897 0.183E-02 0.7253272406 0.0172918602 20429.2588
5 -154.2083935546 0.178E-02 0.7168793533 0.0171342166 22487.7161
6 -154.2082915258 0.144E-02 0.7168913369 0.0170992025 23806.5211
7 -154.2083009769 0.121E-02 0.7154348685 0.0171448278 26839.2030
8 -154.2084882377 0.106E-02 0.7146833052 0.0172198497 27520.8585
9 -154.2084215632 0.908E-03 0.7143256670 0.0171968838 28906.6867
10 -154.2083692920 0.811E-03 0.7136517626 0.0171954942 30002.7364
11 -154.2081694625 0.760E-03 0.7111257742 0.0171991609 30992.1474
12 -154.2082845080 0.702E-03 0.7110037688 0.0172369987 32395.9374
13 -154.2083094620 0.642E-03 0.7121833414 0.0172304935 33716.7877
14 -154.2083576809 0.596E-03 0.7119038960 0.0172423059 35774.5391
15 -154.2081013028 0.591E-03 0.7111767479 0.0171787316 37617.4016
17 -154.2081265917 0.546E-03 0.7109804326 0.0171860339 39370.1167
18 -154.2081401001 0.514E-03 0.7114108490 0.0171774603 40806.0476
19 -154.2081411693 0.484E-03 0.7122007791 0.0171674858 42045.5621
20 -154.2081669629 0.460E-03 0.7128954654 0.0171630643 43960.5216
21 -154.2081652957 0.437E-03 0.7129998991 0.0171575694 43975.3664
22 -154.2080392657 0.436E-03 0.7125548070 0.0171250183 44721.5529
23 -154.2079252493 0.432E-03 0.7115971789 0.0171088242 46048.0695
24 -154.2080229230 0.425E-03 0.7128954081 0.0171172292 47685.0537
25 -154.2079035128 0.401E-03 0.7129566198 0.0170802901 49793.1654
27 -154.2078367188 0.375E-03 0.7119774975 0.0170783698 51561.6306
29 -154.2080246653 0.377E-03 0.7133998582 0.0171035947 53977.0743
30 -154.2082090968 0.409E-03 0.7150791083 0.0171230732 54764.4663
31 -154.2082133963 0.396E-03 0.7149244172 0.0171304089 55537.5362
32 -154.2082191212 0.383E-03 0.7145960665 0.0171380441 56916.4165
33 -154.2083128002 0.383E-03 0.7160124481 0.0171391740 58360.5722
34 -154.2083184073 0.372E-03 0.7160748475 0.0171373029 58653.4864
35 -154.2083013545 0.361E-03 0.7155233401 0.0171435266 59729.3892
36 -154.2084444091 0.379E-03 0.7165338804 0.0171672474 61235.0879
38 -154.2083526788 0.365E-03 0.7162505055 0.0171475216 62853.7655
40 -154.2085626351 0.401E-03 0.7174887881 0.0171811845 63552.0446
41 -154.2084697459 0.402E-03 0.7168278670 0.0171673816 64990.9287
42 -154.2083915839 0.400E-03 0.7162098220 0.0171559428 66208.2431
43 -154.2084219772 0.392E-03 0.7165427741 0.0171593578 68057.2731
45 -154.2084297260 0.374E-03 0.7164348827 0.0171709239 68952.6685
46 -154.2083550405 0.374E-03 0.7157452965 0.0171641761 69165.8156
47 -154.2082595714 0.378E-03 0.7151303848 0.0171470233 70384.4864
48 -154.2083004062 0.372E-03 0.7155510237 0.0171488434 71461.4639
49 -154.2082819977 0.365E-03 0.7152680616 0.0171511825 72588.2013
50 -154.2083036667 0.358E-03 0.7153427496 0.0171564815 73022.1458
51 -154.2083191783 0.352E-03 0.7151130624 0.0171646549 73659.1655
52 -154.2082362058 0.355E-03 0.7145782088 0.0171508323 74758.8923
53 -154.2083340596 0.361E-03 0.7157220751 0.0171628649 75931.1309
54 -154.2083043855 0.360E-03 0.7154663988 0.0171573998 76014.0606
55 -154.2082827410 0.354E-03 0.7155498444 0.0171519981 77114.5014
56 -154.2083788377 0.361E-03 0.7166436061 0.0171624749 77123.8841
57 -154.2084507556 0.362E-03 0.7173586211 0.0171702773 77410.5966
58 -154.2085647487 0.373E-03 0.7182852804 0.0171849652 78721.1705
59 -154.2085734389 0.367E-03 0.7182811035 0.0171886480 79175.1390
60 -154.2086502231 0.369E-03 0.7187512775 0.0172001822 79740.1304
61 -154.2087136085 0.368E-03 0.7193288813 0.0172091731 80548.1650
62 -154.2086682478 0.365E-03 0.7188851694 0.0172034994 81891.6536
63 -154.2087106597 0.353E-03 0.7189622596 0.0172145891 82450.3041
64 -154.2087076638 0.347E-03 0.7189946510 0.0172123793 82548.8811
65 -154.2086894409 0.343E-03 0.7187823471 0.0172122778 83529.7616
67 -154.2086595009 0.337E-03 0.7184931787 0.0172085900 83758.4008
68 -154.2086440693 0.332E-03 0.7183153103 0.0172067593 84641.6765
69 -154.2085972874 0.331E-03 0.7178694498 0.0172021160 85735.3537
71 -154.2085737344 0.324E-03 0.7179078509 0.0171933201 87277.8072
73 -154.2085397118 0.316E-03 0.7176045857 0.0171880705 87721.1067
74 -154.2084631603 0.321E-03 0.7169979025 0.0171778800 90120.8065
76 -154.2085228439 0.316E-03 0.7173567026 0.0171871254 90223.4873
77 -154.2085251885 0.312E-03 0.7171725448 0.0171909244 92834.4146
79 -154.2085759442 0.309E-03 0.7175490118 0.0171940724 93038.0515
80 -154.2086404702 0.312E-03 0.7180772776 0.0172037670 95145.7768
81 -154.2086581962 0.308E-03 0.7182832734 0.0172070473 95413.2042
82 -154.2086789925 0.305E-03 0.7182398334 0.0172132427 96790.8794
84 -154.2087444255 0.306E-03 0.7182530946 0.0172311959 96930.7239
85 -154.2087466007 0.302E-03 0.7183082071 0.0172306310 97436.2614
86 -154.2087762240 0.300E-03 0.7184538161 0.0172356665 98161.2637
87 -154.2087918345 0.297E-03 0.7186106867 0.0172374836 **********
91 -154.2087449228 0.296E-03 0.7183399935 0.0172296055 **********
92 -154.2087103579 0.295E-03 0.7180876422 0.0172247487 **********
93 -154.2087584346 0.296E-03 0.7184793760 0.0172303193 **********
94 -154.2087311050 0.294E-03 0.7182756036 0.0172272234 **********
95 -154.2087447067 0.291E-03 0.7185725117 0.0172255023 **********
97 -154.2086768933 0.292E-03 0.7179563321 0.0172180212 **********
99 -154.2086604554 0.289E-03 0.7177841941 0.0172170398 **********
100 -154.2086296430 0.288E-03 0.7175804114 0.0172119372 **********
101 -154.2086636496 0.287E-03 0.7178497874 0.0172165980 **********
103 -154.2086214582 0.283E-03 0.7174409025 0.0172134118 **********
104 -154.2085833243 0.283E-03 0.7171015749 0.0172077719 **********
105 -154.2085783127 0.280E-03 0.7170087962 0.0172092871 **********
107 -154.2085825532 0.275E-03 0.7169261463 0.0172121791 **********
108 -154.2085956038 0.273E-03 0.7171940818 0.0172116338 **********
109 -154.2085680841 0.272E-03 0.7170742561 0.0172057367 **********
110 -154.2085599851 0.269E-03 0.7171162425 0.0172036304 **********
111 -154.2085796726 0.268E-03 0.7171348146 0.0172076459 **********
112 -154.2085881335 0.265E-03 0.7173401246 0.0172069996 **********
113 -154.2086144095 0.259E-03 0.7175525079 0.0172103013 **********
114 -154.2086693365 0.262E-03 0.7177987933 0.0172207535 **********
115 -154.2086874396 0.261E-03 0.7179328467 0.0172232794 **********
116 -154.2086619178 0.260E-03 0.7177310265 0.0172196983 **********
117 -154.2086623823 0.257E-03 0.7177946782 0.0172181309 **********
118 -154.2085972630 0.263E-03 0.7173341111 0.0172081387 **********
120 -154.2085781286 0.267E-03 0.7170459187 0.0172067856 **********
123 -154.2085624547 0.261E-03 0.7167971250 0.0172067247 **********
124 -154.2085282837 0.261E-03 0.7164817894 0.0172027190 **********
125 -154.2085574264 0.261E-03 0.7167631461 0.0172066838 **********
126 -154.2085135305 0.262E-03 0.7163074912 0.0172027666 **********
127 -154.2085226062 0.260E-03 0.7162688117 0.0172058037 **********
128 -154.2085311949 0.259E-03 0.7162633433 0.0172084448 **********
129 -154.2085308565 0.256E-03 0.7161942755 0.0172089692 **********
130 -154.2085278647 0.255E-03 0.7161206980 0.0172091675 **********
131 -154.2084952077 0.255E-03 0.7159287162 0.0172030700 **********
132 -154.2085428478 0.257E-03 0.7162767833 0.0172104913 **********
133 -154.2085402819 0.255E-03 0.7162062639 0.0172111950 **********
134 -154.2085207173 0.254E-03 0.7160251764 0.0172090023 **********
135 -154.2084905629 0.254E-03 0.7158419811 0.0172037487 **********
136 -154.2084428325 0.250E-03 0.7154439097 0.0171985582 **********
137 -154.2084483777 0.248E-03 0.7153945731 0.0172007678 **********
138 -154.2084578360 0.247E-03 0.7154518378 0.0172020758 **********
140 -154.2084506172 0.243E-03 0.7154410766 0.0171995145 **********
141 -154.2084952595 0.246E-03 0.7158305110 0.0172068845 **********
143 -154.2084621293 0.243E-03 0.7155074450 0.0172041927 **********
145 -154.2084637532 0.240E-03 0.7157153463 0.0172013131 **********
146 -154.2084881357 0.240E-03 0.7160222564 0.0172020134 **********
147 -154.2084856687 0.238E-03 0.7160715150 0.0172008897 **********
148 -154.2085163867 0.239E-03 0.7162899079 0.0172050942 **********
149 -154.2084944733 0.238E-03 0.7161838389 0.0172009161 **********
150 -154.2084938361 0.236E-03 0.7163102130 0.0171981218 **********
151 -154.2084928740 0.235E-03 0.7162412394 0.0171988337 **********
152 -154.2084572458 0.236E-03 0.7159994304 0.0171933236 **********
153 -154.2084436129 0.235E-03 0.7158623608 0.0171922451 **********
154 -154.2084247234 0.230E-03 0.7158297468 0.0171883460 **********
155 -154.2084361261 0.229E-03 0.7159314010 0.0171897341 **********
156 -154.2084723992 0.230E-03 0.7163242901 0.0171927085 **********
157 -154.2084973204 0.230E-03 0.7164357100 0.0171976061 **********
158 -154.2085026653 0.229E-03 0.7164465698 0.0171985420 **********
159 -154.2085091445 0.227E-03 0.7165598682 0.0171977887 **********
160 -154.2085168506 0.226E-03 0.7165937561 0.0171987569 **********
162 -154.2084986540 0.224E-03 0.7165853461 0.0171934847 **********
163 -154.2084849462 0.223E-03 0.7164688996 0.0171919819 **********
166 -154.2084655033 0.220E-03 0.7163965303 0.0171872087 **********
167 -154.2084587213 0.219E-03 0.7163664881 0.0171854227 **********
169 -154.2084740827 0.217E-03 0.7164087564 0.0171881836 **********
170 -154.2084796577 0.216E-03 0.7164384378 0.0171893663 **********
171 -154.2084770780 0.214E-03 0.7164777691 0.0171878181 **********
172 -154.2084910339 0.213E-03 0.7165326123 0.0171913984 **********
173 -154.2084891214 0.212E-03 0.7164902905 0.0171915378 **********
175 -154.2085013624 0.208E-03 0.7164910644 0.0171952822 **********
176 -154.2084939510 0.207E-03 0.7163266339 0.0171962210 **********
177 -154.2085014771 0.206E-03 0.7163112179 0.0171984176 **********
179 -154.2084999593 0.204E-03 0.7163510874 0.0171966060 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 0.4854957 2.059751
# Total weight 0.4854957 3.110978
.. >>>>> [ RES MEM : 61.681156 GB ] [ VIRT MEM : 65.966530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562638.330754 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 11417766
.. >>>>> [ RES MEM : 61.681156 GB ] [ VIRT MEM : 65.966530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 562638.355556 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 11417766
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.5794879 1.725662
# Total weight 0.5794879 2.606381
Summary at N_det = 11581751
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.27358460 -154.10496420
# Excit. (au) 0.00000000 0.16862040
# Excit. (eV) 0.00000000 4.58839665
# PT2 -0.09617843 0.00018835 -0.10353576 0.00020372
# rPT2 -0.09467738 0.00018541 -0.10178540 0.00020027
#
# E+PT2 -154.36976303 0.00018835 -154.20849996 0.00020372
# E+rPT2 -154.36826198 0.00018541 -154.20674960 0.00020027
# Excit. (au) 0.00000000 0.00026636 0.16126307 0.00027744
# Excit. (eV) 0.00000000 0.00724806 4.38819349 0.00754962
# ============ ============================= =============================
N_det = 11581751
N_states = 2
N_sop = 1043975
* State 1
< S^2 > = -3.970973410711404E-012
E = -154.273584599662
Variance = 0.665411994359927
PT norm = 0.125914279652671
PT2 = -9.617843418645053E-002
rPT2 = -9.467738057283158E-002
E+PT2 = -154.369763033848 +/- 1.883456761293246E-004
E+rPT2 = -154.368261980234 +/- 1.854061714456099E-004
* State 2
< S^2 > = 2.268347577970152E-010
E = -154.104964197408
Variance = 0.716351087371614
PT norm = 0.131135830240819
PT2 = -0.103535761861142
rPT2 = -0.101785398469857
E+PT2 = -154.208499959269 +/- 2.037172202105907E-004
E+rPT2 = -154.206749595878 +/- 2.002732008879788E-004
-----
Variational Energy difference (au | eV)
Delta E = 0.168620402253623 4.58839664754024
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 0.161263074578931 4.38819348596413
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 0.161512384356598 4.39497755321078
Energy components
=================
State 1
---------
Vnn = 98.8385716366158
Ven = -555.882735863348
Vee = 148.730807284824
Vecp = 0.000000000000000E+000
T = 154.039772342246
State 2
---------
Vnn = 98.8385716366158
Ven = -554.698015615164
Vee = 147.814991000406
Vecp = 0.000000000000000E+000
T = 153.939488780735
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1003 -154.40959675
-0.1141 -154.39154455
-0.1387 -154.38912222
-0.1891 -154.38613650
-0.2685 -154.38550918
-0.3466 -154.38640636
-0.4032 -154.38677330
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1099 -154.28654297 0.12305378 3.34846524
-0.1273 -154.28356060 0.10798395 2.93839396
-0.1630 -154.27026950 0.11885272 3.23414859
-0.2318 -154.24421355 0.14192295 3.86192179
-0.2918 -154.23351690 0.15199228 4.13592232
-0.3431 -154.22754319 0.15886318 4.32288891
-0.3892 -154.22406945 0.16270384 4.42739881
=========== =================== =================== ===================
Wall time: 156:20:12
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