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Ec/cyclopentadiene/cc-pvtz/cyclopentadiene.fci.out

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Add all out for cyclopentadiene
2020-10-28 11:22:31 +01:00
Date: 27/10/2020 11:15:06
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene
Task server running : tcp://172.28.0.243:41279
* mo_num 234
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034359 s ] [ CPU TIME: 4.562637 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010868 GB ] [ VIRT MEM : 4.857994 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058956 s ] [ CPU TIME: 6.144366 s ] <<<<< ..
* N_int 4
MO map initialized: 378001260
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.013828 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066509 s ] [ CPU TIME: 6.638757 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013828 GB ] [ VIRT MEM : 4.871525 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.074481 s ] [ CPU TIME: 7.158504 s ] <<<<< ..
AO map initialized : 621122635
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.018410 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.088520 s ] [ CPU TIME: 8.081489 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.018459 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.101352 s ] [ CPU TIME: 8.953592 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.018497 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.109178 s ] [ CPU TIME: 9.355717 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.018597 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.116039 s ] [ CPU TIME: 9.694250 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.018837 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.121235 s ] [ CPU TIME: 10.045939 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.018837 GB ] [ VIRT MEM : 4.874496 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.122484 s ] [ CPU TIME: 10.133788 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020313 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.373052 s ] [ CPU TIME: 26.326698 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.020454 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.490573 s ] [ CPU TIME: 34.618584 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.020477 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.494036 s ] [ CPU TIME: 34.864716 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.020489 GB ] [ VIRT MEM : 5.089600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.497023 s ] [ CPU TIME: 35.077253 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 4881.58933830261 MB
Number of AO integrals : 409206539
cpu time : 4046.78137400000 s
wall time : 66.0900261402130 s ( x 61.2313477591092 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 4.146439 GB ] [ VIRT MEM : 10.142899 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 66.345477 s ] [ CPU TIME: 4058.992829 s ] <<<<< ..
Buffers : 464.9230 MB / core
26.79245 % in 57.0163238048553 s 6882.19189834595 MB
45.28302 % in 85.6637268066406 s 6879.41405487061 MB
61.50943 % in 140.139334917068 s 6970.18014144897 MB
90.94340 % in 178.927603006363 s 6711.31573867798 MB
Molecular integrals provided:
Size of MO map 6710.51352691650 MB
Number of MO integrals: 346184179
cpu time : 12190.0827370000 s
wall time : 189.459465026855 s ( x 64.3413763216954 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 15.203430 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.703946 s ] [ CPU TIME: 16249.167070 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 15.203430 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.713311 s ] [ CPU TIME: 16249.812437 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.204166 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.763453 s ] [ CPU TIME: 16253.356225 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 15.204166 GB ] [ VIRT MEM : 21.308331 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.764213 s ] [ CPU TIME: 16253.409986 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 15.210205 GB ] [ VIRT MEM : 21.314301 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.782470 s ] [ CPU TIME: 16254.702663 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.210293 GB ] [ VIRT MEM : 21.314426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.816610 s ] [ CPU TIME: 16257.074271 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 15.210293 GB ] [ VIRT MEM : 21.314426 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.817374 s ] [ CPU TIME: 16257.128213 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.211021 GB ] [ VIRT MEM : 21.320396 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.818688 s ] [ CPU TIME: 16257.213714 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.824952 s ] [ CPU TIME: 16257.642148 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.825702 s ] [ CPU TIME: 16257.695155 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.854082 s ] [ CPU TIME: 16259.677782 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 15.253044 GB ] [ VIRT MEM : 21.367317 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 255.854865 s ] [ CPU TIME: 16259.733424 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 17.319149 GB ] [ VIRT MEM : 23.433731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.454172 s ] [ CPU TIME: 16347.545892 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 17.319149 GB ] [ VIRT MEM : 23.433731 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.485714 s ] [ CPU TIME: 16347.546700 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 17.322842 GB ] [ VIRT MEM : 23.499950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.523367 s ] [ CPU TIME: 16349.936547 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 17.322842 GB ] [ VIRT MEM : 23.499950 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.532721 s ] [ CPU TIME: 16350.571620 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.574402 s ] [ CPU TIME: 16353.008504 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.596418 s ] [ CPU TIME: 16354.545477 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.679401 s ] [ CPU TIME: 16360.366723 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.680176 s ] [ CPU TIME: 16360.421568 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.701843 s ] [ CPU TIME: 16361.934753 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.702659 s ] [ CPU TIME: 16361.992418 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.703009 s ] [ CPU TIME: 16362.016869 s ] <<<<< ..
* Nuclear repulsion energy 156.8900158761648
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 17.325382 GB ] [ VIRT MEM : 23.503860 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.715036 s ] [ CPU TIME: 16362.857132 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.333553 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.743289 s ] [ CPU TIME: 16364.838815 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 17.333553 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.744062 s ] [ CPU TIME: 16364.893327 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.333553 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.761877 s ] [ CPU TIME: 16366.137835 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.334217 GB ] [ VIRT MEM : 23.509830 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.797004 s ] [ CPU TIME: 16368.590924 s ] <<<<< ..
* Energy of state 1 -192.8578627705962
* S^2 of state 1 0.000000000000000
* Saved determinants 1
--------------------------------------------------------------------------------
* Number of unique beta determinants 1
* Number of unique alpha determinants 1
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 17.334301 GB ] [ VIRT MEM : 23.521965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.839623 s ] [ CPU TIME: 16371.573113 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 17.334301 GB ] [ VIRT MEM : 23.521965 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.840475 s ] [ CPU TIME: 16371.633259 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 17.334465 GB ] [ VIRT MEM : 23.531845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.842579 s ] [ CPU TIME: 16371.782023 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.334465 GB ] [ VIRT MEM : 23.531845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.843034 s ] [ CPU TIME: 16371.813991 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 17.334465 GB ] [ VIRT MEM : 23.531845 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.843401 s ] [ CPU TIME: 16371.840428 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 5
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8578627705962
* Estimated memory/thread (Gb) 0.2384185791015625E-06
* Number of virtual MOs 0
* Number of active MOs 229
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100 101
102 103 104 105 106 107
108 109 110 111 112 113
114 115 116 117 118 119
120 121 122 123 124 125
126 127 128 129 130 131
132 133 134 135 136 137
138 139 140 141 142 143
144 145 146 147 148 149
150 151 152 153 154 155
156 157 158 159 160 161
162 163 164 165 166 167
168 169 170 171 172 173
174 175 176 177 178 179
180 181 182 183 184 185
186 187 188 189 190 191
192 193 194 195 196 197
198 199 200 201 202 203
204 205 206 207 208 209
210 211 212 213 214 215
216 217 218 219 220 221
222 223 224 225 226 227
228 229 230 231 232 233
234
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 17.337345 GB ] [ VIRT MEM : 23.544445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 265.923051 s ] [ CPU TIME: 16376.811858 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 17.337456 GB ] [ VIRT MEM : 23.544445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.083735 s ] [ CPU TIME: 16402.591166 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.337456 GB ] [ VIRT MEM : 23.544445 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.091657 s ] [ CPU TIME: 16403.140779 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 5
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.337574 GB ] [ VIRT MEM : 23.544453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.135858 s ] [ CPU TIME: 16406.225636 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2347131098504172E-09
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.85786277
# PT2 -0.96223711 0.00000000
# rPT2 -0.66963474 0.00000000
#
# E+PT2 -193.82009988 0.00000000
# E+rPT2 -193.52749751 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 0.000000000000000E+000
E = -192.857862770596
Variance = 3.15151386889832
PT norm = 0.661028111041462
PT2 = -0.962237111308977
rPT2 = -0.669634743510534
E+PT2 = -193.820099881905 +/- 0.000000000000000E+000
E+rPT2 = -193.527497514107 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 17.337574 GB ] [ VIRT MEM : 23.544453 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.138202 s ] [ CPU TIME: 16406.391415 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 156.890015876165
Ven = -762.575370442176
Vee = 220.219836991610
Vecp = 0.000000000000000E+000
T = 192.607654803804
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.343487 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.194748 s ] [ CPU TIME: 16410.346603 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.343487 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.198157 s ] [ CPU TIME: 16410.578649 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 17.343487 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.201410 s ] [ CPU TIME: 16410.798450 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.343723 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.228222 s ] [ CPU TIME: 16412.655267 s ] <<<<< ..
* Energy of state 1 -192.8748925794569
* S^2 of state 1 0.1489501050968290E-01
* Saved determinants 5
--------------------------------------------------------------------------------
* Number of unique beta determinants 4
* Number of unique alpha determinants 4
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.343891 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.280687 s ] [ CPU TIME: 16416.318253 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 17.343891 GB ] [ VIRT MEM : 23.556183 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.281064 s ] [ CPU TIME: 16416.345018 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8748925794569
.. >>>>> [ RES MEM : 17.350433 GB ] [ VIRT MEM : 23.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.290790 s ] [ CPU TIME: 16417.033396 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 17.350433 GB ] [ VIRT MEM : 23.562153 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 279.291180 s ] [ CPU TIME: 16417.061116 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 5
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2950760852545500E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7331907367 0.810E-01 3.0918705582 0.3315270166 6.4231
4 -193.7992448423 0.00 3.1229130075 0.3861569357 6.4232
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.355995 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.742920 s ] [ CPU TIME: 16463.620080 s ] <<<<< ..
* Number of generators 5
.. >>>>> [ RES MEM : 17.355995 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.743255 s ] [ CPU TIME: 16463.643141 s ] <<<<< ..
* Number of selectors 5
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2490192776464061E-01
Summary at N_det = 5
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.87489258
# PT2 -0.92435226 0.00000000
# rPT2 -0.66684532 0.00000000
#
# E+PT2 -193.79924484 0.00000000
# E+rPT2 -193.54173790 0.00000000
# ============ =============================
N_det = 5
N_states = 1
* State 1
< S^2 > = 1.489501050968290E-002
E = -192.874892579457
Variance = 3.12291300750199
PT norm = 0.621415268314255
PT2 = -0.924352262852387
rPT2 = -0.666845318195912
E+PT2 = -193.799244842309 +/- 0.000000000000000E+000
E+rPT2 = -193.541737897653 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.499659711178
Vee = 220.128601364717
Vecp = 0.000000000000000E+000
T = 192.606149890838
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6696 -196.94607106
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.356186 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 285.793607 s ] [ CPU TIME: 16467.041452 s ] <<<<< ..
* Energy of state 1 -192.8849159731216
* S^2 of state 1 0.3448189774441057E-01
* Saved determinants 10
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 7
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.034835 s ] [ CPU TIME: 16483.826849 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.035205 s ] [ CPU TIME: 16483.853612 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8849159731216
.. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.040369 s ] [ CPU TIME: 16484.224067 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 17.356361 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 286.040732 s ] [ CPU TIME: 16484.250572 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 10
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2960497401654720E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6806413173 0.130 3.1101388266 0.2859547390 7.6232
9 -193.7863467654 0.00 3.1025118793 0.3622295814 7.6234
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.356956 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.693898 s ] [ CPU TIME: 16566.069512 s ] <<<<< ..
* Number of generators 10
.. >>>>> [ RES MEM : 17.356956 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.694283 s ] [ CPU TIME: 16566.096112 s ] <<<<< ..
* Number of selectors 10
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3927669444304836E-01
Summary at N_det = 10
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.88491597
# PT2 -0.90143079 0.00000000
# rPT2 -0.66173192 0.00000000
#
# E+PT2 -193.78634677 0.00000000
# E+rPT2 -193.54664789 0.00000000
# ============ =============================
N_det = 10
N_states = 1
* State 1
< S^2 > = 3.448189774441057E-002
E = -192.884915973122
Variance = 3.10251187934697
PT norm = 0.601855116599621
PT2 = -0.901430792274491
rPT2 = -0.661731916996834
E+PT2 = -193.786346765396 +/- 0.000000000000000E+000
E+rPT2 = -193.546647890118 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.525472222743
Vee = 220.124963349261
Vecp = 0.000000000000000E+000
T = 192.625577024195
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6668 -194.18205642
-0.6696 -195.03252441
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.356995 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.780745 s ] [ CPU TIME: 16571.928805 s ] <<<<< ..
* Energy of state 1 -192.8932221885535
* S^2 of state 1 0.2132787286338515E-01
* Saved determinants 20
--------------------------------------------------------------------------------
* Number of unique beta determinants 10
* Number of unique alpha determinants 11
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.864845 s ] [ CPU TIME: 16577.701043 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.865206 s ] [ CPU TIME: 16577.726527 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.8932221885535
.. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.870468 s ] [ CPU TIME: 16578.093429 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 17.357090 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 293.870831 s ] [ CPU TIME: 16578.119083 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 20
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2979970499873161E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6933506845 0.108 3.0476206526 0.2872247008 7.9698
19 -193.7778573932 0.00 3.0860355240 0.3469392324 7.9701
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.357460 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.864533 s ] [ CPU TIME: 16727.861872 s ] <<<<< ..
* Number of generators 20
.. >>>>> [ RES MEM : 17.357460 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.864900 s ] [ CPU TIME: 16727.885425 s ] <<<<< ..
* Number of selectors 20
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5108754586131824E-01
Summary at N_det = 20
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.89322219
# PT2 -0.88463520 0.00000000
# rPT2 -0.65677440 0.00000000
#
# E+PT2 -193.77785739 0.00000000
# E+rPT2 -193.54999659 0.00000000
# ============ =============================
N_det = 20
N_states = 1
* State 1
< S^2 > = 2.132787286338515E-002
E = -192.893222188554
Variance = 3.08603552404356
PT norm = 0.589015477233808
PT2 = -0.884635204612770
rPT2 = -0.656774398814368
E+PT2 = -193.777857393166 +/- 0.000000000000000E+000
E+rPT2 = -193.549996587368 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.536279893048
Vee = 220.113933291164
Vecp = 0.000000000000000E+000
T = 192.639108537165
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6617 -193.99363361
-0.6668 -194.08931142
-0.6696 -194.57754419
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.358002 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.919377 s ] [ CPU TIME: 16731.282117 s ] <<<<< ..
* Energy of state 1 -192.9023743610787
* S^2 of state 1 0.3913554641538081E-02
* Saved determinants 40
--------------------------------------------------------------------------------
* Number of unique beta determinants 19
* Number of unique alpha determinants 19
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.974211 s ] [ CPU TIME: 16734.765206 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.974580 s ] [ CPU TIME: 16734.789422 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9023743610787
.. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.980040 s ] [ CPU TIME: 16735.142576 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 17.358059 GB ] [ VIRT MEM : 23.567402 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 301.980404 s ] [ CPU TIME: 16735.166753 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 40
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3018916696310043E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6655041872 0.131 3.0785151821 0.2620934676 9.8532
39 -193.7690873124 0.00 3.0669919495 0.3317581884 9.8538
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.359089 GB ] [ VIRT MEM : 23.567547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.857843 s ] [ CPU TIME: 17054.174530 s ] <<<<< ..
* Number of generators 40
.. >>>>> [ RES MEM : 17.359089 GB ] [ VIRT MEM : 23.567547 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.858177 s ] [ CPU TIME: 17054.193740 s ] <<<<< ..
* Number of selectors 40
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6401642693960424E-01
Summary at N_det = 40
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.90237436
# PT2 -0.86671295 0.00000000
# rPT2 -0.65080355 0.00000000
#
# E+PT2 -193.76908731 0.00000000
# E+rPT2 -193.55317791 0.00000000
# ============ =============================
N_det = 40
N_states = 1
* State 1
< S^2 > = 3.913554641538081E-003
E = -192.902374361079
Variance = 3.06699194946333
PT norm = 0.575984538347767
PT2 = -0.866712951332094
rPT2 = -0.650803545922378
E+PT2 = -193.769087312411 +/- 0.000000000000000E+000
E+rPT2 = -193.553177907001 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.555477189201
Vee = 220.109908595404
Vecp = 0.000000000000000E+000
T = 192.653178356554
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6568 -193.89993140
-0.6617 -193.94074980
-0.6668 -194.01337291
-0.6696 -194.32402970
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.359531 GB ] [ VIRT MEM : 23.569458 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.944583 s ] [ CPU TIME: 17059.274042 s ] <<<<< ..
* Energy of state 1 -192.9115544520332
* S^2 of state 1 0.9102713857176814E-02
* Saved determinants 80
--------------------------------------------------------------------------------
* Number of unique beta determinants 33
* Number of unique alpha determinants 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.999458 s ] [ CPU TIME: 17062.574691 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 311.999778 s ] [ CPU TIME: 17062.594795 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9115544520332
.. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.004825 s ] [ CPU TIME: 17062.906328 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 17.359760 GB ] [ VIRT MEM : 23.569626 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 312.005161 s ] [ CPU TIME: 17062.926982 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 80
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3096809089183807E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6251574686 0.170 2.9753343497 0.2419354315 13.3334
72 -193.7458599880 0.101E-01 3.0306998557 0.3105367717 16.1842
78 -193.7623055588 0.00 3.0468724976 0.3202370573 16.2984
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.366001 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.330669 s ] [ CPU TIME: 17892.238688 s ] <<<<< ..
* Number of generators 80
.. >>>>> [ RES MEM : 17.366001 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.331054 s ] [ CPU TIME: 17892.263032 s ] <<<<< ..
* Number of selectors 80
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7691288316562944E-01
Summary at N_det = 80
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.91155445
# PT2 -0.85075111 0.00000000
# rPT2 -0.64439269 0.00000000
#
# E+PT2 -193.76230556 0.00000000
# E+rPT2 -193.55594714 0.00000000
# ============ =============================
N_det = 80
N_states = 1
* State 1
< S^2 > = 9.102713857176814E-003
E = -192.911554452033
Variance = 3.04687249755734
PT norm = 0.565894917181740
PT2 = -0.850751106760407
rPT2 = -0.644392688465615
E+PT2 = -193.762305558794 +/- 0.000000000000000E+000
E+rPT2 = -193.555947140499 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.569962416342
Vee = 220.105204654592
Vecp = 0.000000000000000E+000
T = 192.663187433552
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6508 -193.83429896
-0.6568 -193.86535317
-0.6617 -193.89972827
-0.6668 -193.95668570
-0.6696 -194.17151807
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.366451 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.403168 s ] [ CPU TIME: 17896.965158 s ] <<<<< ..
* Energy of state 1 -192.9223157645525
* S^2 of state 1 0.9789417380862454E-02
* Saved determinants 160
--------------------------------------------------------------------------------
* Number of unique beta determinants 63
* Number of unique alpha determinants 63
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.645061 s ] [ CPU TIME: 17913.516844 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.645430 s ] [ CPU TIME: 17913.543442 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9223157645525
.. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.650849 s ] [ CPU TIME: 17913.926651 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 17.366524 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 328.651212 s ] [ CPU TIME: 17913.952394 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 160
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3252593874931335E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6015327525 0.188 2.9264430101 0.2270821798 15.6805
70 -193.7439802295 0.924E-02 3.0230039523 0.3006692409 19.2894
79 -193.7457180562 0.821E-02 3.0239764100 0.3016587361 20.5751
119 -193.7518918959 0.549E-02 3.0201305819 0.3064495024 21.8351
131 -193.7527563248 0.500E-02 3.0218950206 0.3067821505 23.0123
141 -193.7535597932 0.465E-02 3.0212311944 0.3074296055 24.6970
142 -193.7536339160 0.462E-02 3.0211699541 0.3074893355 26.0492
152 -193.7537948016 0.434E-02 3.0223549354 0.3073971660 27.0710
156 -193.7545620286 0.00 3.0220829021 0.3075099021 27.3365
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.367199 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.018491 s ] [ CPU TIME: 19570.945221 s ] <<<<< ..
* Number of generators 160
.. >>>>> [ RES MEM : 17.367199 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.018857 s ] [ CPU TIME: 19570.968028 s ] <<<<< ..
* Number of selectors 160
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9194889616347300E-01
Summary at N_det = 160
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.92231576
# PT2 -0.83224626 0.00000000
# rPT2 -0.63651240 0.00000000
#
# E+PT2 -193.75456203 0.00000000
# E+rPT2 -193.55882816 0.00000000
# ============ =============================
N_det = 160
N_states = 1
* State 1
< S^2 > = 9.789417380862454E-003
E = -192.922315764553
Variance = 3.02208290208587
PT norm = 0.554535753679140
PT2 = -0.832246264051621
rPT2 = -0.636512398651467
E+PT2 = -193.754562028604 +/- 0.000000000000000E+000
E+rPT2 = -193.558828163204 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.552197880437
Vee = 220.073244969279
Vecp = 0.000000000000000E+000
T = 192.666621270440
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6444 -193.79153619
-0.6508 -193.80984074
-0.6568 -193.83477498
-0.6617 -193.86335462
-0.6668 -193.90844070
-0.6696 -194.06132255
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.376629 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.186632 s ] [ CPU TIME: 19582.079286 s ] <<<<< ..
* Energy of state 1 -192.9371744067328
* S^2 of state 1 0.1446060348859525E-01
* Saved determinants 320
--------------------------------------------------------------------------------
* Number of unique beta determinants 118
* Number of unique alpha determinants 118
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.387197 s ] [ CPU TIME: 19595.845111 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.387564 s ] [ CPU TIME: 19595.871898 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9371744067328
.. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.392934 s ] [ CPU TIME: 19596.256770 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 17.376816 GB ] [ VIRT MEM : 23.575466 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 356.393313 s ] [ CPU TIME: 19596.284156 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 320
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3564163446426392E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6410505848 0.130 3.0418541220 0.2261939509 21.1944
78 -193.7326976543 0.806E-02 2.9742844047 0.2841613851 22.5825
100 -193.7372403916 0.633E-02 2.9738036428 0.2873837616 24.1489
120 -193.7399247363 0.530E-02 2.9735195562 0.2892878932 25.3120
134 -193.7409562915 0.476E-02 2.9754912786 0.2897224115 28.0179
138 -193.7413154269 0.463E-02 2.9753929552 0.2899857778 30.2706
145 -193.7409281631 0.450E-02 2.9768659849 0.2895154862 31.6417
154 -193.7416095204 0.424E-02 2.9782561137 0.2898049892 32.7249
160 -193.7420496556 0.408E-02 2.9780252266 0.2901426228 34.1217
203 -193.7431019001 0.341E-02 2.9811647764 0.2904112983 35.3471
206 -193.7432510927 0.336E-02 2.9810327523 0.2905335884 37.8259
208 -193.7427824012 0.335E-02 2.9871306701 0.2895869301 39.2789
211 -193.7429326011 0.330E-02 2.9869169514 0.2897180432 40.6027
221 -193.7434038164 0.316E-02 2.9862464615 0.2901293784 42.0900
236 -193.7428737577 0.318E-02 2.9863129954 0.2897205341 43.1631
261 -193.7432323364 0.293E-02 2.9874588648 0.2897908414 44.7179
278 -193.7430332883 0.284E-02 2.9893350740 0.2894769191 46.8596
280 -193.7431069538 0.282E-02 2.9892119601 0.2895435736 48.0902
289 -193.7434258312 0.273E-02 2.9886790343 0.2898321023 49.3898
307 -193.7421126552 0.288E-02 2.9897561058 0.2888216613 50.4749
313 -193.7450758585 0.00 2.9887102393 0.2908423378 50.6476
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.376930 GB ] [ VIRT MEM : 23.575695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407.064944 s ] [ CPU TIME: 22957.082576 s ] <<<<< ..
* Number of generators 320
.. >>>>> [ RES MEM : 17.376930 GB ] [ VIRT MEM : 23.575695 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407.065316 s ] [ CPU TIME: 22957.106089 s ] <<<<< ..
* Number of selectors 320
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1124695562587554
Summary at N_det = 320
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.93717441
# PT2 -0.80790145 0.00000000
# rPT2 -0.62587152 0.00000000
#
# E+PT2 -193.74507586 0.00000000
# E+rPT2 -193.56304592 0.00000000
# ============ =============================
N_det = 320
N_states = 1
* State 1
< S^2 > = 1.446060348859525E-002
E = -192.937174406733
Variance = 2.98871023933603
PT norm = 0.539298004628868
PT2 = -0.807901451724674
rPT2 = -0.625871516659169
E+PT2 = -193.745075858457 +/- 0.000000000000000E+000
E+rPT2 = -193.563045923392 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.544319970809
Vee = 220.042937283845
Vecp = 0.000000000000000E+000
T = 192.674192404067
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6365 -193.81112460
-0.6444 -193.80335474
-0.6508 -193.80864852
-0.6568 -193.82265334
-0.6617 -193.84227018
-0.6668 -193.87490203
-0.6696 -193.98155961
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407.406785 s ] [ CPU TIME: 22980.637857 s ] <<<<< ..
* Energy of state 1 -192.9572279866593
* S^2 of state 1 0.2150928806826826E-01
* Saved determinants 640
--------------------------------------------------------------------------------
* Number of unique beta determinants 204
* Number of unique alpha determinants 204
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407.545967 s ] [ CPU TIME: 22989.745409 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407.546349 s ] [ CPU TIME: 22989.773019 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9572279866593
.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407.551873 s ] [ CPU TIME: 22990.169364 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 17.387783 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 407.552201 s ] [ CPU TIME: 22990.193008 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 640
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4187302589416504E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5896885089 0.173 2.9407163759 0.1978026871 37.6277
193 -193.7332305023 0.329E-02 2.9470620489 0.2699158926 39.3394
200 -193.7329440029 0.321E-02 2.9471124477 0.2696637048 40.4456
203 -193.7330379631 0.316E-02 2.9466787288 0.2697691334 42.5975
211 -193.7339320131 0.322E-02 2.9542555764 0.2695705202 43.8635
218 -193.7341044431 0.311E-02 2.9530838331 0.2698025858 46.5783
243 -193.7337493429 0.300E-02 2.9509523909 0.2697250904 49.2897
267 -193.7341499239 0.281E-02 2.9522902754 0.2698007749 52.9086
274 -193.7334587585 0.285E-02 2.9520926875 0.2693869780 54.4602
283 -193.7331778999 0.280E-02 2.9512204373 0.2692473774 57.4027
321 -193.7325893212 0.274E-02 2.9520461440 0.2688070664 59.2524
339 -193.7331802705 0.261E-02 2.9519518061 0.2691965078 60.3805
343 -193.7333131736 0.258E-02 2.9552505337 0.2689960877 62.2268
346 -193.7333650996 0.256E-02 2.9549255071 0.2690637318 63.3204
350 -193.7334329496 0.253E-02 2.9545008058 0.2691521201 64.5602
351 -193.7334496705 0.252E-02 2.9543961429 0.2691739024 65.9946
384 -193.7318643259 0.260E-02 2.9531790215 0.2682920452 67.1204
386 -193.7319028630 0.258E-02 2.9529955247 0.2683361160 68.2995
406 -193.7321210789 0.247E-02 2.9531300650 0.2684223348 69.9925
414 -193.7319246806 0.246E-02 2.9535890034 0.2682017701 72.4644
426 -193.7323191209 0.240E-02 2.9539533160 0.2684161841 73.7173
428 -193.7323517511 0.238E-02 2.9537842077 0.2684553501 75.0644
441 -193.7325566330 0.231E-02 2.9527223916 0.2687012699 76.1484
458 -193.7325363609 0.224E-02 2.9514383607 0.2687936250 77.1494
462 -193.7325949377 0.222E-02 2.9511468091 0.2688629244 78.3517
469 -193.7328645609 0.220E-02 2.9518960987 0.2689561709 80.6988
487 -193.7330703249 0.213E-02 2.9525763182 0.2689917303 81.9235
490 -193.7331084778 0.212E-02 2.9523631824 0.2690395220 83.0678
503 -193.7333643882 0.207E-02 2.9525933503 0.2691751951 84.9505
516 -193.7335139786 0.202E-02 2.9517158702 0.2693672351 86.2024
528 -193.7326057272 0.210E-02 2.9499422101 0.2689153343 87.4805
539 -193.7317608393 0.221E-02 2.9485172327 0.2684920405 88.4894
548 -193.7318846901 0.217E-02 2.9480121637 0.2686284474 89.9994
553 -193.7320278245 0.215E-02 2.9483991409 0.2686795077 91.2895
561 -193.7321315557 0.212E-02 2.9479622782 0.2687952752 92.3045
572 -193.7318584308 0.212E-02 2.9471801916 0.2686841895 93.3616
579 -193.7315441408 0.213E-02 2.9476736253 0.2683814503 95.1262
598 -193.7317906272 0.206E-02 2.9467233239 0.2686488564 96.2735
612 -193.7319624555 0.201E-02 2.9460608589 0.2688352680 97.3130
618 -193.7320337130 0.199E-02 2.9457861335 0.2689125733 98.3161
629 -193.7321935197 0.196E-02 2.9460117740 0.2689864578 99.3720
630 -193.7336309429 0.00 2.9454668888 0.2698932118 99.4407
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.389168 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.019247 s ] [ CPU TIME: 29859.559509 s ] <<<<< ..
* Number of generators 640
.. >>>>> [ RES MEM : 17.389168 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.019608 s ] [ CPU TIME: 29859.582064 s ] <<<<< ..
* Number of selectors 640
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1398018469460985
Summary at N_det = 640
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.95722799
# PT2 -0.77640296 0.00000000
# rPT2 -0.61139232 0.00000000
#
# E+PT2 -193.73363094 0.00000000
# E+rPT2 -193.56862031 0.00000000
# ============ =============================
N_det = 640
N_states = 1
* State 1
< S^2 > = 2.150928806826826E-002
E = -192.957227986659
Variance = 2.94546688878464
PT norm = 0.519512475093037
PT2 = -0.776402956227107
rPT2 = -0.611392319469512
E+PT2 = -193.733630942886 +/- 0.000000000000000E+000
E+rPT2 = -193.568620306129 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.618350183736
Vee = 220.061741839716
Vecp = 0.000000000000000E+000
T = 192.709364481196
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6259 -193.80400178
-0.6365 -193.80679705
-0.6444 -193.80436300
-0.6508 -193.80690787
-0.6568 -193.81514323
-0.6617 -193.82810089
-0.6668 -193.85065664
=========== ===================
* Number of unique alpha determinants 369
* Number of unique beta determinants 369
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.092563 s ] [ CPU TIME: 29864.214814 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.093646 s ] [ CPU TIME: 29864.287045 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.095088 s ] [ CPU TIME: 29864.383368 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.095898 s ] [ CPU TIME: 29864.438586 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.389244 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.096193 s ] [ CPU TIME: 29864.458813 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1280
* Number of threads for diagonalization 72
* Memory(Gb) 0.3309167921543121E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -192.9574171561 0.021491 0.154E-01
2 -192.9833048009 0.028488 0.843E-03
3 -192.9834942800 0.028125 0.389E-04
4 -192.9835174480 0.028635 0.113E-05
5 -192.9835185644 0.028651 0.239E-07
6 -192.9835185977 0.028653 0.641E-09
7 -192.9835185984 0.028653 0.103E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.389793 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.218361 s ] [ CPU TIME: 29872.967142 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.389793 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.218741 s ] [ CPU TIME: 29872.994402 s ] <<<<< ..
* Energy of state 1 -192.9835185984460
* S^2 of state 1 0.2865267540415025E-01
* Saved determinants 1280
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.315683 s ] [ CPU TIME: 29878.160795 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.316062 s ] [ CPU TIME: 29878.187855 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 45
* pt2_n_tasks_max 1
* PT2 Energy denominator -192.9835185984460
.. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.329706 s ] [ CPU TIME: 29879.150413 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 17.389984 GB ] [ VIRT MEM : 23.581821 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 507.330082 s ] [ CPU TIME: 29879.177109 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 45
* pt2_n_tasks_max 1
* Number of tasks 1280
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.5433712005615234E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7216354103 0.467E-03 2.8891016640 0.2460769466 61.9980
7 -193.7213029962 0.317E-03 2.8873022502 0.2459893029 64.0806
8 -193.7212288220 0.251E-03 2.8870739471 0.2459640888 70.2049
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.390079 GB ] [ VIRT MEM : 23.578758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.428666 s ] [ CPU TIME: 34686.061149 s ] <<<<< ..
* Number of generators 1280
.. >>>>> [ RES MEM : 17.390079 GB ] [ VIRT MEM : 23.578758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.429041 s ] [ CPU TIME: 34686.085157 s ] <<<<< ..
* Number of selectors 1280
* Number of comb teeth 45
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.1750725690163354
Summary at N_det = 1280
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -192.98351860
# PT2 -0.73771022 0.00025109
# rPT2 -0.59207984 0.00020152
#
# E+PT2 -193.72122882 0.00025109
# E+rPT2 -193.57559844 0.00020152
# ============ =============================
N_det = 1280
N_states = 1
* State 1
< S^2 > = 2.865267540415025E-002
E = -192.983518598446
Variance = 2.88707394711508
PT norm = 0.495947667433610
PT2 = -0.737710223588116
rPT2 = -0.592079844194522
E+PT2 = -193.721228822034 +/- 2.510862104899249E-004
E+rPT2 = -193.575598442641 +/- 2.015196206217555E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.569243246569
Vee = 219.977224093129
Vecp = 0.000000000000000E+000
T = 192.718484678829
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.6114 -193.78953342
-0.6259 -193.79526766
-0.6365 -193.79901974
-0.6444 -193.79935488
-0.6508 -193.80158517
-0.6568 -193.80713133
-0.6617 -193.81595927
=========== ===================
* Number of unique alpha determinants 639
* Number of unique beta determinants 639
.. >>>>> [ RES MEM : 17.390396 GB ] [ VIRT MEM : 23.578758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.498561 s ] [ CPU TIME: 34690.616216 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2560
* Number of threads for diagonalization 72
* Memory(Gb) 0.6094008684158325E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -192.9835444158 0.028665 0.183E-01
2 -193.0169779740 0.036194 0.130E-02
3 -193.0172959015 0.035419 0.462E-04
4 -193.0173348667 0.036077 0.124E-05
5 -193.0173364265 0.036109 0.264E-07
6 -193.0173364633 0.036108 0.805E-09
7 -193.0173364643 0.036108 0.128E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.391750 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.539335 s ] [ CPU TIME: 34693.502364 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.391750 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.539720 s ] [ CPU TIME: 34693.530334 s ] <<<<< ..
* Energy of state 1 -193.0173364643427
* S^2 of state 1 0.3610794608474430E-01
* Saved determinants 2560
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.719506 s ] [ CPU TIME: 34702.757519 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.719883 s ] [ CPU TIME: 34702.784561 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 60
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0173364643427
.. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.732334 s ] [ CPU TIME: 34703.663442 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 17.391788 GB ] [ VIRT MEM : 23.579914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 580.732702 s ] [ CPU TIME: 34703.689781 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 60
* pt2_n_tasks_max 1
* Number of tasks 2560
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7926313281059265E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.7078180127 0.347E-03 2.8094668057 0.2187563045 111.0526
12 -193.7083751174 0.309E-03 2.8113397020 0.2189181736 119.5143
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.393612 GB ] [ VIRT MEM : 23.578777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 700.277028 s ] [ CPU TIME: 42968.346951 s ] <<<<< ..
* Number of generators 2560
.. >>>>> [ RES MEM : 17.393612 GB ] [ VIRT MEM : 23.578777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 700.277419 s ] [ CPU TIME: 42968.372289 s ] <<<<< ..
* Number of selectors 2560
* Number of comb teeth 60
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2195393118353566
Summary at N_det = 2560
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.01733646
# PT2 -0.69103865 0.00030859
# rPT2 -0.56692784 0.00025317
#
# E+PT2 -193.70837512 0.00030859
# E+rPT2 -193.58426431 0.00025317
# ============ =============================
N_det = 2560
N_states = 1
* State 1
< S^2 > = 3.610794608474430E-002
E = -193.017336464343
Variance = 2.81133970200089
PT norm = 0.467886923903374
PT2 = -0.691038653015739
rPT2 = -0.566927844711357
E+PT2 = -193.708375117358 +/- 3.085949717957308E-004
E+rPT2 = -193.584264309054 +/- 2.531711959749536E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.551424882416
Vee = 219.906237297462
Vecp = 0.000000000000000E+000
T = 192.737835244446
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5921 -193.77959355
-0.6114 -193.78357662
-0.6259 -193.78799589
-0.6365 -193.79147103
-0.6444 -193.79283981
-0.6508 -193.79495687
-0.6568 -193.79900811
=========== ===================
* Number of unique alpha determinants 1095
* Number of unique beta determinants 1094
.. >>>>> [ RES MEM : 17.394695 GB ] [ VIRT MEM : 23.578777 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 700.358027 s ] [ CPU TIME: 42973.473521 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5120
* Number of threads for diagonalization 72
* Memory(Gb) 0.1132541894912720E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.0173567591 0.036087 0.207E-01
2 -193.0589213229 0.042896 0.132E-02
3 -193.0593115898 0.041801 0.466E-04
4 -193.0593548288 0.042492 0.173E-05
5 -193.0593567203 0.042541 0.108E-06
6 -193.0593568248 0.042540 0.214E-08
7 -193.0593568276 0.042541 0.350E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.398193 GB ] [ VIRT MEM : 23.582233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 700.522517 s ] [ CPU TIME: 42984.322209 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.398193 GB ] [ VIRT MEM : 23.582233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 700.522904 s ] [ CPU TIME: 42984.349175 s ] <<<<< ..
* Energy of state 1 -193.0593568276474
* S^2 of state 1 0.4254072451485685E-01
* Saved determinants 5120
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.397697 GB ] [ VIRT MEM : 23.581078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 700.765798 s ] [ CPU TIME: 42994.416539 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 17.397697 GB ] [ VIRT MEM : 23.581078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 700.766188 s ] [ CPU TIME: 42994.443272 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 76
* pt2_n_tasks_max 1
* PT2 Energy denominator -193.0593568276474
.. >>>>> [ RES MEM : 17.396595 GB ] [ VIRT MEM : 23.582687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 700.779315 s ] [ CPU TIME: 42995.331720 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 17.396595 GB ] [ VIRT MEM : 23.582687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 700.779687 s ] [ CPU TIME: 42995.357396 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 76
* pt2_n_tasks_max 1
* Number of tasks 5120
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1291147410869598
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6958423765 0.199E-02 2.7110604128 0.1899846310 216.5404
20 -193.6960016779 0.395E-03 2.7115130446 0.1900474598 235.2183
23 -193.6959286935 0.345E-03 2.7111749478 0.1900277488 241.3666
24 -193.6959161263 0.214E-03 2.7109940127 0.1900302266 278.6497
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.504063 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.467623 s ] [ CPU TIME: 62968.350362 s ] <<<<< ..
* Number of generators 5120
.. >>>>> [ RES MEM : 17.504063 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.468008 s ] [ CPU TIME: 62968.377602 s ] <<<<< ..
* Number of selectors 5120
* Number of comb teeth 76
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2736188133840457
Summary at N_det = 5120
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.05935683
# PT2 -0.63655930 0.00021383
# rPT2 -0.53491019 0.00017969
#
# E+PT2 -193.69591613 0.00021383
# E+rPT2 -193.59426702 0.00017969
# ============ =============================
N_det = 5120
N_states = 1
* State 1
< S^2 > = 4.254072451485685E-002
E = -193.059356827647
Variance = 2.71099401270607
PT norm = 0.435924565282392
PT2 = -0.636559298610413
rPT2 = -0.534910193348790
E+PT2 = -193.695916126258 +/- 2.138329772988696E-004
E+rPT2 = -193.594267020996 +/- 1.796870134188230E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.525183575841
Vee = 219.819688945842
Vecp = 0.000000000000000E+000
T = 192.756121926186
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5669 -193.76137961
-0.5921 -193.76873506
-0.6114 -193.77376941
-0.6259 -193.77818261
-0.6365 -193.78169830
-0.6444 -193.78369661
-0.6508 -193.78588129
=========== ===================
* Number of unique alpha determinants 1867
* Number of unique beta determinants 1867
.. >>>>> [ RES MEM : 17.505112 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.556823 s ] [ CPU TIME: 62974.614057 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10240
* Number of threads for diagonalization 72
* Memory(Gb) 0.2122445404529572E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.0593785062 0.042537 0.230E-01
2 -193.1101487612 0.048027 0.137E-02
3 -193.1106288293 0.046509 0.503E-04
4 -193.1106819851 0.047083 0.158E-05
5 -193.1106843389 0.047118 0.787E-07
6 -193.1106844506 0.047117 0.330E-08
7 -193.1106844553 0.047119 0.125E-09
8 -193.1106844555 0.047119 0.407E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.518627 GB ] [ VIRT MEM : 23.685848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.768051 s ] [ CPU TIME: 62989.573143 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.515869 GB ] [ VIRT MEM : 23.681259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 979.768893 s ] [ CPU TIME: 62989.634391 s ] <<<<< ..
* Energy of state 1 -193.1106844554650
* S^2 of state 1 0.4711914122371649E-01
* Saved determinants 10240
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.513588 GB ] [ VIRT MEM : 23.678543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 980.224194 s ] [ CPU TIME: 63006.934317 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 17.513588 GB ] [ VIRT MEM : 23.678543 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 980.224592 s ] [ CPU TIME: 63006.962967 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 92
* pt2_n_tasks_max 2
* PT2 Energy denominator -193.1106844554650
.. >>>>> [ RES MEM : 17.511024 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 980.237707 s ] [ CPU TIME: 63007.890509 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 17.511024 GB ] [ VIRT MEM : 23.676670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 980.238107 s ] [ CPU TIME: 63007.919084 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 92
* pt2_n_tasks_max 2
* Number of tasks 10732
* Number of fragmented tasks 492
* Number of threads for PT2 72
* Memory (Gb) 0.2288542568683624
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6844976441 0.126E-02 2.5798729864 0.1596879795 215.9407
12 -193.6852242990 0.596E-03 2.5841277021 0.1598267090 256.1326
14 -193.6851731346 0.494E-03 2.5835779286 0.1598311213 280.4994
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.707623 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1260.790449 s ] [ CPU TIME: 83133.633647 s ] <<<<< ..
* Number of generators 10240
.. >>>>> [ RES MEM : 17.707623 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1260.790842 s ] [ CPU TIME: 83133.662083 s ] <<<<< ..
* Number of selectors 10240
* Number of comb teeth 92
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3380196270179353
Summary at N_det = 10240
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.11068446
# PT2 -0.57423373 0.00036221
# rPT2 -0.49512803 0.00031231
#
# E+PT2 -193.68491819 0.00036221
# E+rPT2 -193.60581249 0.00031231
# ============ =============================
N_det = 10240
N_states = 1
* State 1
< S^2 > = 4.711914122371649E-002
E = -193.110684455465
Variance = 2.58227159748660
PT norm = 0.399710106197409
PT2 = -0.574233733317124
rPT2 = -0.495128033919108
E+PT2 = -193.684918188782 +/- 3.622065516786952E-004
E+rPT2 = -193.605812489384 +/- 3.123094436986888E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.454379959250
Vee = 219.694647473008
Vecp = 0.000000000000000E+000
T = 192.759032154612
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5349 -193.74950718
-0.5669 -193.75432931
-0.5921 -193.75993671
-0.6114 -193.76451496
-0.6259 -193.76852482
-0.6365 -193.77181137
-0.6444 -193.77399405
=========== ===================
* Number of unique alpha determinants 3206
* Number of unique beta determinants 3205
.. >>>>> [ RES MEM : 17.710255 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1260.924780 s ] [ CPU TIME: 83143.130740 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 20480
* Number of threads for diagonalization 72
* Memory(Gb) 0.4019698128104210E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.1106858747 0.047121 0.243E-01
2 -193.1708435931 0.048753 0.140E-02
3 -193.1714214761 0.046973 0.488E-04
4 -193.1714810225 0.047312 0.150E-05
5 -193.1714833866 0.047309 0.845E-07
6 -193.1714835130 0.047306 0.409E-08
7 -193.1714835185 0.047309 0.136E-09
8 -193.1714835187 0.047309 0.518E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.728073 GB ] [ VIRT MEM : 23.869591 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1261.467769 s ] [ CPU TIME: 83182.129092 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.719967 GB ] [ VIRT MEM : 23.855721 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1261.469393 s ] [ CPU TIME: 83182.246280 s ] <<<<< ..
* Energy of state 1 -193.1714835187212
* S^2 of state 1 0.4730901829662253E-01
* Saved determinants 20480
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.712082 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1262.215062 s ] [ CPU TIME: 83213.761895 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 17.712082 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1262.215489 s ] [ CPU TIME: 83213.793145 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -193.1714835187212
.. >>>>> [ RES MEM : 17.712570 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1262.229116 s ] [ CPU TIME: 83214.770943 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 17.712570 GB ] [ VIRT MEM : 23.846439 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1262.229533 s ] [ CPU TIME: 83214.801362 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21934
* Number of fragmented tasks 727
* Number of threads for PT2 72
* Memory (Gb) 0.4282957971096039
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6776246983 0.491E-03 2.4263805244 0.1298547529 289.7829
12 -193.6783882595 0.700E-03 2.4263450876 0.1302271295 305.5233
13 -193.6783694179 0.643E-03 2.4261269263 0.1302265103 320.8037
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.030270 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1633.074022 s ] [ CPU TIME: 109824.260521 s ] <<<<< ..
* Number of generators 20480
.. >>>>> [ RES MEM : 18.030270 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1633.074445 s ] [ CPU TIME: 109824.291085 s ] <<<<< ..
* Number of selectors 20480
* Number of comb teeth 100
* pt2_n_tasks_max 3
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4115204612496233
Summary at N_det = 20480
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.17148352
# PT2 -0.50688590 0.00064300
# rPT2 -0.44848169 0.00056891
#
# E+PT2 -193.67836942 0.00064300
# E+rPT2 -193.61996521 0.00056891
# ============ =============================
N_det = 20480
N_states = 1
* State 1
< S^2 > = 4.730901829662253E-002
E = -193.171483518721
Variance = 2.42612692633775
PT norm = 0.360869104170357
PT2 = -0.506885899179679
rPT2 = -0.448481693306840
E+PT2 = -193.678369417901 +/- 6.429973849604330E-004
E+rPT2 = -193.619965212028 +/- 5.689101955008300E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.458350139735
Vee = 219.605142664925
Vecp = 0.000000000000000E+000
T = 192.791708079924
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4951 -193.75603670
-0.5349 -193.75330530
-0.5669 -193.75456911
-0.5921 -193.75757715
-0.6114 -193.76062498
-0.6259 -193.76354712
-0.6365 -193.76609030
=========== ===================
* Number of unique alpha determinants 5539
* Number of unique beta determinants 5540
.. >>>>> [ RES MEM : 18.034519 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1633.345916 s ] [ CPU TIME: 109843.602185 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 40960
* Number of threads for diagonalization 72
* Memory(Gb) 0.7675673440098763E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.1714900425 0.047313 0.245E-01
2 -193.2396562454 0.044834 0.131E-02
3 -193.2403030133 0.043176 0.480E-04
4 -193.2403683780 0.043376 0.948E-06
5 -193.2403700748 0.043362 0.378E-07
6 -193.2403701364 0.043355 0.173E-08
7 -193.2403701391 0.043356 0.772E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.067276 GB ] [ VIRT MEM : 24.160492 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1634.748320 s ] [ CPU TIME: 109944.309552 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.052696 GB ] [ VIRT MEM : 24.132652 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1634.750845 s ] [ CPU TIME: 109944.491409 s ] <<<<< ..
* Energy of state 1 -193.2403701391414
* S^2 of state 1 0.4335570339497927E-01
* Saved determinants 40960
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.038288 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1635.836803 s ] [ CPU TIME: 109985.275583 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 18.038288 GB ] [ VIRT MEM : 24.114094 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1635.837303 s ] [ CPU TIME: 109985.311936 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* PT2 Energy denominator -193.2403701391414
.. >>>>> [ RES MEM : 18.048103 GB ] [ VIRT MEM : 24.123882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1635.861247 s ] [ CPU TIME: 109987.030928 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 18.048103 GB ] [ VIRT MEM : 24.123882 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1635.861703 s ] [ CPU TIME: 109987.064151 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 58588
* Number of fragmented tasks 14454
* Number of threads for PT2 72
* Memory (Gb) 0.8271784007549285
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6755418143 0.299E-03 2.2415028688 0.1020499182 356.3477
11 -193.6752408283 0.572E-03 2.2402892888 0.1019203802 373.4494
12 -193.6750376761 0.560E-03 2.2393166118 0.1018728836 404.0543
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.719410 GB ] [ VIRT MEM : 24.712029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2047.792725 s ] [ CPU TIME: 139545.555406 s ] <<<<< ..
* Number of generators 40960
.. >>>>> [ RES MEM : 18.719410 GB ] [ VIRT MEM : 24.712029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2047.793201 s ] [ CPU TIME: 139545.589594 s ] <<<<< ..
* Number of selectors 40960
* Number of comb teeth 100
* pt2_n_tasks_max 5
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4922950637249838
Summary at N_det = 40960
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.24037014
# PT2 -0.43466754 0.00056050
# rPT2 -0.39448066 0.00050868
#
# E+PT2 -193.67503768 0.00056050
# E+rPT2 -193.63485079 0.00050868
# ============ =============================
N_det = 40960
N_states = 1
* State 1
< S^2 > = 4.335570339497927E-002
E = -193.240370139141
Variance = 2.23931661182849
PT norm = 0.319175318039995
PT2 = -0.434667537002325
rPT2 = -0.394480655122463
E+PT2 = -193.675037676144 +/- 5.604976095147477E-004
E+rPT2 = -193.634850794264 +/- 5.086771966473529E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.497034551256
Vee = 219.517827698768
Vecp = 0.000000000000000E+000
T = 192.848820837181
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4485 -193.74359082
-0.4951 -193.74874632
-0.5349 -193.74959787
-0.5669 -193.75112601
-0.5921 -193.75347486
-0.6114 -193.75587775
-0.6259 -193.75820726
=========== ===================
* Number of unique alpha determinants 9944
* Number of unique beta determinants 9944
.. >>>>> [ RES MEM : 18.732723 GB ] [ VIRT MEM : 24.712029 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2048.678270 s ] [ CPU TIME: 139608.838639 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 81920
* Number of threads for diagonalization 72
* Memory(Gb) 0.1488131023943424
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.2403707448 0.043355 0.228E-01
2 -193.3135142507 0.037104 0.120E-02
3 -193.3141888313 0.035657 0.434E-04
4 -193.3142559177 0.035688 0.871E-06
5 -193.3142576500 0.035658 0.308E-07
6 -193.3142577117 0.035651 0.129E-08
7 -193.3142577142 0.035651 0.637E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 18.803921 GB ] [ VIRT MEM : 24.809719 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2054.297289 s ] [ CPU TIME: 140012.381870 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.774616 GB ] [ VIRT MEM : 24.754047 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2054.301614 s ] [ CPU TIME: 140012.692994 s ] <<<<< ..
* Energy of state 1 -193.3142577141977
* S^2 of state 1 0.3565098943245763E-01
* Saved determinants 81920
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 18.742527 GB ] [ VIRT MEM : 24.717720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2056.156604 s ] [ CPU TIME: 140072.025619 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 18.742527 GB ] [ VIRT MEM : 24.717720 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2056.157185 s ] [ CPU TIME: 140072.067550 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* PT2 Energy denominator -193.3142577141977
.. >>>>> [ RES MEM : 18.762444 GB ] [ VIRT MEM : 24.738235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2056.195883 s ] [ CPU TIME: 140074.846258 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 18.762444 GB ] [ VIRT MEM : 24.738235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2056.196461 s ] [ CPU TIME: 140074.888103 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
* Number of tasks 141098
* Number of fragmented tasks 24990
* Number of threads for PT2 72
* Memory (Gb) 1.624943608045578
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6738807249 0.299E-02 2.0043853470 0.0765564598 405.8434
8 -193.6755072643 0.118E-02 2.0038437878 0.0772227436 428.2101
9 -193.6756257057 0.104E-02 2.0057680864 0.0772004091 458.6061
10 -193.6753014582 0.988E-03 2.0043787773 0.0771081197 510.0424
11 -193.6756034273 0.944E-03 2.0059155161 0.0771889496 541.8581
12 -193.6757641904 0.876E-03 2.0081226307 0.0771692572 544.1362
13 -193.6754999416 0.848E-03 2.0069935903 0.0770921729 605.8101
14 -193.6758193195 0.849E-03 2.0085431132 0.0771762910 647.3645
17 -193.6757330177 0.664E-03 2.0071302873 0.0771910973 650.4211
18 -193.6757333585 0.626E-03 2.0075644641 0.0771771791 737.0009
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.431568 GB ] [ VIRT MEM : 25.204414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2798.436716 s ] [ CPU TIME: 193326.954485 s ] <<<<< ..
* Number of generators 81920
.. >>>>> [ RES MEM : 19.431568 GB ] [ VIRT MEM : 25.204414 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2798.437296 s ] [ CPU TIME: 193326.996444 s ] <<<<< ..
* Number of selectors 81920
* Number of comb teeth 100
* pt2_n_tasks_max 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5762768198533620
Summary at N_det = 81920
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.31425771
# PT2 -0.36147564 0.00062560
# rPT2 -0.33557678 0.00058077
#
# E+PT2 -193.67573336 0.00062560
# E+rPT2 -193.64983449 0.00058077
# ============ =============================
N_det = 81920
N_states = 1
* State 1
< S^2 > = 3.565098943245763E-002
E = -193.314257714198
Variance = 2.00756446405858
PT norm = 0.277807809612319
PT2 = -0.361475644343203
rPT2 = -0.335576775448769
E+PT2 = -193.675733358541 +/- 6.255953926680212E-004
E+rPT2 = -193.649834489646 +/- 5.807729729304201E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.619517668222
Vee = 219.476985108509
Vecp = 0.000000000000000E+000
T = 192.938258969351
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3945 -193.73519695
-0.4485 -193.73875164
-0.4951 -193.74282067
-0.5349 -193.74465690
-0.5669 -193.74642970
-0.5921 -193.74852234
-0.6114 -193.75058435
=========== ===================
* Number of unique beta determinants 18522
* Number of unique alpha determinants 18526
.. >>>>> [ RES MEM : 19.425186 GB ] [ VIRT MEM : 25.191795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2801.924405 s ] [ CPU TIME: 193577.292369 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 163840
* Number of threads for diagonalization 72
* Memory(Gb) 0.2920157276093960
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3142586871 0.035651 0.196E-01
2 -193.3874866294 0.026736 0.988E-03
3 -193.3881181835 0.025745 0.382E-04
4 -193.3881838094 0.025728 0.769E-06
5 -193.3881854855 0.025700 0.272E-07
6 -193.3881855448 0.025693 0.108E-08
7 -193.3881855471 0.025692 0.490E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 19.546947 GB ] [ VIRT MEM : 25.369282 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2825.534600 s ] [ CPU TIME: 195267.971325 s ] <<<<< ..
.. >>>>> [ RES MEM : 19.488476 GB ] [ VIRT MEM : 25.258434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2825.543244 s ] [ CPU TIME: 195268.592784 s ] <<<<< ..
* Energy of state 1 -193.3881855470860
* S^2 of state 1 0.2569224570923631E-01
* Saved determinants 163840
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 19.417992 GB ] [ VIRT MEM : 25.184700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2828.968097 s ] [ CPU TIME: 195353.431796 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 19.417992 GB ] [ VIRT MEM : 25.184700 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2828.968865 s ] [ CPU TIME: 195353.487432 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* PT2 Energy denominator -193.3881855470860
.. >>>>> [ RES MEM : 19.425900 GB ] [ VIRT MEM : 25.192291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2829.044250 s ] [ CPU TIME: 195358.900924 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 19.425900 GB ] [ VIRT MEM : 25.192291 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2829.045014 s ] [ CPU TIME: 195358.955696 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
* Number of tasks 313051
* Number of fragmented tasks 40663
* Number of threads for PT2 72
* Memory (Gb) 3.220474022626877
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6757605736 0.599E-03 1.7238735422 0.0560223962 475.5815
5 -193.6757882928 0.475E-03 1.7259335606 0.0559576895 516.4439
6 -193.6762793382 0.643E-03 1.7309585300 0.0559745452 641.4812
8 -193.6777471669 0.132E-02 1.7389758621 0.0562912726 677.3679
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.644157 GB ] [ VIRT MEM : 27.074490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3507.317861 s ] [ CPU TIME: 243999.784701 s ] <<<<< ..
* Number of generators 163840
.. >>>>> [ RES MEM : 21.644157 GB ] [ VIRT MEM : 27.074490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3507.318637 s ] [ CPU TIME: 243999.839859 s ] <<<<< ..
* Number of selectors 163840
* Number of comb teeth 100
* pt2_n_tasks_max 17
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.6592338098637679
Summary at N_det = 163840
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.38818555
# PT2 -0.28956162 0.00132119
# rPT2 -0.27413047 0.00125078
#
# E+PT2 -193.67774717 0.00132119
# E+rPT2 -193.66231601 0.00125078
# ============ =============================
N_det = 163840
N_states = 1
* State 1
< S^2 > = 2.569224570923631E-002
E = -193.388185547086
Variance = 1.73897586211266
PT norm = 0.237257818810463
PT2 = -0.289561619810677
rPT2 = -0.274130466970142
E+PT2 = -193.677747166897 +/- 1.321185316407342E-003
E+rPT2 = -193.662316014056 +/- 1.250777461383315E-003
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.764606742773
Vee = 219.449811953420
Vecp = 0.000000000000000E+000
T = 193.036593366102
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3356 -193.71799985
-0.3945 -193.72532893
-0.4485 -193.73021523
-0.4951 -193.73449506
-0.5349 -193.73709616
-0.5669 -193.73926638
-0.5921 -193.74140890
=========== ===================
* Number of unique beta determinants 35838
* Number of unique alpha determinants 35835
.. >>>>> [ RES MEM : 21.570557 GB ] [ VIRT MEM : 26.993557 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3522.881590 s ] [ CPU TIME: 245116.817941 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 327680
* Number of threads for diagonalization 72
* Memory(Gb) 0.5790169797837734
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.3881862334 0.025692 0.153E-01
2 -193.4555858083 0.016013 0.733E-03
3 -193.4561199556 0.015474 0.327E-04
4 -193.4561806399 0.015444 0.674E-06
5 -193.4561821993 0.015424 0.268E-07
6 -193.4561822586 0.015419 0.116E-08
7 -193.4561822610 0.015419 0.508E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 21.807426 GB ] [ VIRT MEM : 27.370522 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3627.380071 s ] [ CPU TIME: 252585.674775 s ] <<<<< ..
.. >>>>> [ RES MEM : 21.543770 GB ] [ VIRT MEM : 27.002834 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3627.430592 s ] [ CPU TIME: 252589.305597 s ] <<<<< ..
* Energy of state 1 -193.4561822609815
* S^2 of state 1 0.1541893194912835E-01
* Saved determinants 327680
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 21.467484 GB ] [ VIRT MEM : 26.920170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3633.957272 s ] [ CPU TIME: 252720.063167 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 21.467484 GB ] [ VIRT MEM : 26.920170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3633.958407 s ] [ CPU TIME: 252720.144994 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* PT2 Energy denominator -193.4561822609815
.. >>>>> [ RES MEM : 21.562809 GB ] [ VIRT MEM : 27.019302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3634.122993 s ] [ CPU TIME: 252731.964586 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 21.562809 GB ] [ VIRT MEM : 27.019302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3634.124093 s ] [ CPU TIME: 252732.044395 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 645316
* Number of fragmented tasks 61090
* Number of threads for PT2 72
* Memory (Gb) 6.411534851789474
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6860824309 0.219E-02 1.4860104140 0.0411304911 844.3373
5 -193.6842600851 0.199E-02 1.4678233668 0.0409567846 890.6822
6 -193.6839218313 0.164E-02 1.4655473809 0.0408905657 924.7443
7 -193.6839371524 0.137E-02 1.4630234600 0.0409499071 1086.1022
8 -193.6853438928 0.188E-02 1.4728590172 0.0411538094 1149.0702
9 -193.6847633927 0.176E-02 1.4695127098 0.0410338797 1328.3702
10 -193.6848854789 0.157E-02 1.4729908094 0.0409909476 1652.2832
11 -193.6850328963 0.143E-02 1.4743207977 0.0409988791 1757.4952
13 -193.6840183546 0.142E-02 1.4667860576 0.0408497372 1775.8552
14 -193.6839445387 0.132E-02 1.4657468696 0.0408579638 1797.4385
18 -193.6835863870 0.102E-02 1.4618187459 0.0408151135 2210.4932
27 -193.6825645852 0.787E-03 1.4546659801 0.0406372652 2369.3756
30 -193.6826123823 0.709E-03 1.4556040043 0.0406286533 2418.9163
31 -193.6826782573 0.689E-03 1.4560685034 0.0406406389 2458.7142
32 -193.6826044710 0.671E-03 1.4557687662 0.0406217621 2539.2522
33 -193.6827353004 0.663E-03 1.4569547780 0.0406344094 2645.7843
34 -193.6828224184 0.649E-03 1.4576851381 0.0406416234 3134.1193
41 -193.6827041862 0.615E-03 1.4568155209 0.0406243918 3360.4132
45 -193.6826217560 0.572E-03 1.4578743221 0.0405728768 3432.4862
47 -193.6826903341 0.550E-03 1.4582330416 0.0405880978 3854.7772
52 -193.6827662603 0.503E-03 1.4590464291 0.0405960221 3871.7262
55 -193.6828334603 0.484E-03 1.4598624273 0.0405986487 3961.8762
58 -193.6830604153 0.476E-03 1.4612424023 0.0406370894 4002.9792
60 -193.6829564469 0.481E-03 1.4610546166 0.0406064053 4122.4874
63 -193.6830242065 0.463E-03 1.4615135317 0.0406159350 4255.3112
67 -193.6830329888 0.436E-03 1.4621110348 0.0406019585 4313.2625
68 -193.6830034161 0.430E-03 1.4620296099 0.0405940642 4331.0310
69 -193.6829283188 0.431E-03 1.4613336482 0.0405861360 4394.4326
70 -193.6829446987 0.425E-03 1.4614252467 0.0405883381 4482.9752
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 26.124592 GB ] [ VIRT MEM : 30.848583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8118.979126 s ] [ CPU TIME: 574514.012174 s ] <<<<< ..
* Number of generators 327680
.. >>>>> [ RES MEM : 26.124592 GB ] [ VIRT MEM : 30.848583 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8118.980233 s ] [ CPU TIME: 574514.091874 s ] <<<<< ..
* Number of selectors 327680
* Number of comb teeth 100
* pt2_n_tasks_max 33
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7329960423239092
Summary at N_det = 327680
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.45618226
# PT2 -0.22679576 0.00041485
# rPT2 -0.21794616 0.00039866
#
# E+PT2 -193.68297802 0.00041485
# E+rPT2 -193.67412842 0.00039866
# ============ =============================
N_det = 327680
N_states = 1
* State 1
< S^2 > = 1.541893194912835E-002
E = -193.456182260982
Variance = 1.46117412984088
PT norm = 0.201505698581582
PT2 = -0.226795763879804
rPT2 = -0.217946158922093
E+PT2 = -193.682978024861 +/- 4.148451507701044E-004
E+rPT2 = -193.674128419904 +/- 3.986578303363635E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -762.937467967719
Vee = 219.449554977026
Vecp = 0.000000000000000E+000
T = 193.141714853546
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2741 -193.71995026
-0.3356 -193.71905605
-0.3945 -193.72265265
-0.4485 -193.72618330
-0.4951 -193.72960437
-0.5349 -193.73200605
-0.5669 -193.73404033
=========== ===================
* Number of unique beta determinants 71689
* Number of unique alpha determinants 71624
.. >>>>> [ RES MEM : 25.694843 GB ] [ VIRT MEM : 30.395306 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8181.867699 s ] [ CPU TIME: 578948.828695 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 655360
* Number of threads for diagonalization 72
* Memory(Gb) 1.157960660755634
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4561824366 0.015419 0.103E-01
2 -193.5100516775 0.007551 0.425E-03
3 -193.5104078294 0.007352 0.246E-04
4 -193.5104529027 0.007339 0.579E-06
5 -193.5104542787 0.007333 0.331E-07
6 -193.5104543498 0.007332 0.154E-08
7 -193.5104543530 0.007331 0.596E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 26.191833 GB ] [ VIRT MEM : 31.137985 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8617.455785 s ] [ CPU TIME: 609607.434385 s ] <<<<< ..
.. >>>>> [ RES MEM : 25.664555 GB ] [ VIRT MEM : 30.404087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8617.522060 s ] [ CPU TIME: 609612.193841 s ] <<<<< ..
* Energy of state 1 -193.5104543529947
* S^2 of state 1 0.7331473121528368E-02
* Saved determinants 655360
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.586845 GB ] [ VIRT MEM : 30.321354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8630.640636 s ] [ CPU TIME: 609847.757709 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 25.586845 GB ] [ VIRT MEM : 30.321354 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8630.642506 s ] [ CPU TIME: 609847.890567 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* PT2 Energy denominator -193.5104543529947
.. >>>>> [ RES MEM : 25.781799 GB ] [ VIRT MEM : 30.518635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8631.022607 s ] [ CPU TIME: 609874.821540 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 25.781799 GB ] [ VIRT MEM : 30.518635 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8631.024453 s ] [ CPU TIME: 609874.954548 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
* Number of tasks 1415306
* Number of fragmented tasks 82820
* Number of threads for PT2 72
* Memory (Gb) 12.79369328618050
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6845407279 0.312E-03 1.1783353023 0.0296196659 1188.2915
4 -193.6859507192 0.156E-02 1.1893661065 0.0298489748 1341.0726
5 -193.6850291054 0.165E-02 1.1857344832 0.0296091355 1441.5824
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.126610 GB ] [ VIRT MEM : 31.995960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10223.504796 s ] [ CPU TIME: 723945.895355 s ] <<<<< ..
* Number of generators 655360
.. >>>>> [ RES MEM : 27.126610 GB ] [ VIRT MEM : 31.995960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10223.506681 s ] [ CPU TIME: 723946.030961 s ] <<<<< ..
* Number of selectors 655360
* Number of comb teeth 100
* pt2_n_tasks_max 66
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7941185784386758
Summary at N_det = 655360
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.51045435
# PT2 -0.17420400 0.00132266
# rPT2 -0.16918945 0.00128459
#
# E+PT2 -193.68465835 0.00132266
# E+rPT2 -193.67964380 0.00128459
# ============ =============================
N_det = 655360
N_states = 1
* State 1
< S^2 > = 7.331473121528368E-003
E = -193.510454352995
Variance = 1.17950064378450
PT norm = 0.172158859346056
PT2 = -0.174203997121139
rPT2 = -0.169189446467394
E+PT2 = -193.684658350116 +/- 1.322659071615157E-003
E+rPT2 = -193.679643799462 +/- 1.284585657561184E-003
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.081109769691
Vee = 219.453538983269
Vecp = 0.000000000000000E+000
T = 193.227100557262
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2179 -193.69878258
-0.2741 -193.70867619
-0.3356 -193.71215917
-0.3945 -193.71616080
-0.4485 -193.71973851
-0.4951 -193.72302942
-0.5349 -193.72548598
=========== ===================
* Number of unique beta determinants 156117
* Number of unique alpha determinants 156218
.. >>>>> [ RES MEM : 27.424011 GB ] [ VIRT MEM : 32.351501 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10513.551119 s ] [ CPU TIME: 743857.269907 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1310720
* Number of threads for diagonalization 72
* Memory(Gb) 2.367502849549055
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5104543757 0.007331 0.532E-02
2 -193.5432924859 0.002293 0.156E-03
3 -193.5434538640 0.002250 0.142E-04
4 -193.5434764431 0.002246 0.287E-06
5 -193.5434770786 0.002249 0.167E-07
6 -193.5434771104 0.002249 0.741E-09
7 -193.5434771120 0.002249 0.327E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 28.595951 GB ] [ VIRT MEM : 33.930351 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12552.881966 s ] [ CPU TIME: 883718.837522 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.541447 GB ] [ VIRT MEM : 32.464031 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12552.992668 s ] [ CPU TIME: 883723.606169 s ] <<<<< ..
* Energy of state 1 -193.5434771119905
* S^2 of state 1 0.2248738119035391E-02
* Saved determinants 1310720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 27.312965 GB ] [ VIRT MEM : 32.226704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12578.380502 s ] [ CPU TIME: 884132.527666 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 27.312965 GB ] [ VIRT MEM : 32.226704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12578.383794 s ] [ CPU TIME: 884132.761206 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
* PT2 Energy denominator -193.5434771119905
.. >>>>> [ RES MEM : 27.664894 GB ] [ VIRT MEM : 32.579742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12579.254294 s ] [ CPU TIME: 884185.153463 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 27.664894 GB ] [ VIRT MEM : 32.579742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12579.257539 s ] [ CPU TIME: 884185.386993 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
* Number of tasks 2708904
* Number of fragmented tasks 98388
* Number of threads for PT2 72
* Memory (Gb) 25.55801015496254
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6907160102 0.344E-02 1.0293345279 0.0243185946 2570.6629
4 -193.6909353216 0.232E-02 1.0311404741 0.0243714173 2606.8349
5 -193.6908292946 0.176E-02 1.0296629862 0.0243487220 2652.6429
6 -193.6926572431 0.239E-02 1.0372947023 0.0247844647 3150.1649
7 -193.6923994275 0.202E-02 1.0347698510 0.0247690260 3927.4029
8 -193.6920475012 0.174E-02 1.0334202306 0.0246735825 6304.3800
18 -193.6924152575 0.903E-03 1.0309902815 0.0248182309 7291.1429
21 -193.6919513101 0.819E-03 1.0241749045 0.0248257556 8673.5188
30 -193.6919416138 0.674E-03 1.0200693147 0.0248962820 8679.2679
31 -193.6919020520 0.653E-03 1.0199030210 0.0248837486 9256.0789
36 -193.6917982331 0.582E-03 1.0181682797 0.0248788270 11859.1048
50 -193.6913444509 0.484E-03 1.0145790359 0.0248241384 12662.7618
53 -193.6910981983 0.456E-03 1.0128386902 0.0247878594 14528.7483
58 -193.6908556990 0.434E-03 1.0106495499 0.0247624055 15569.1761
67 -193.6907174812 0.417E-03 1.0091624999 0.0247543422 16468.2649
69 -193.6906074037 0.413E-03 1.0086438658 0.0247314984 16891.4848
71 -193.6905430829 0.409E-03 1.0081272328 0.0247214031 16987.1185
81 -193.6905393991 0.379E-03 1.0077927753 0.0247263904 18406.2262
89 -193.6905009525 0.346E-03 1.0075182084 0.0247211621 19852.7540
97 -193.6903933282 0.333E-03 1.0069517436 0.0247036040 20710.8669
110 -193.6901326272 0.319E-03 1.0046567951 0.0246713640 20786.2558
111 -193.6901588596 0.318E-03 1.0047600416 0.0246778301 21520.6858
113 -193.6901159450 0.313E-03 1.0045717654 0.0246673578 21699.7169
114 -193.6901064892 0.311E-03 1.0046965709 0.0246610118 23999.8629
125 -193.6900905755 0.297E-03 1.0050903621 0.0246432781 24812.9309
137 -193.6899867353 0.286E-03 1.0044539583 0.0246263306 26101.5978
138 -193.6900395534 0.289E-03 1.0047079620 0.0246361899 26111.2581
149 -193.6899285659 0.270E-03 1.0043246869 0.0246088224 26133.6389
151 -193.6898978544 0.267E-03 1.0041471799 0.0246039290 26226.7695
152 -193.6898641767 0.267E-03 1.0038773575 0.0245992958 26386.0460
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.032124 GB ] [ VIRT MEM : 27.850048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38973.250406 s ] [ CPU TIME: 2777898.889762 s ] <<<<< ..
* Number of generators 1310720
.. >>>>> [ RES MEM : 24.032124 GB ] [ VIRT MEM : 27.850048 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 38973.254140 s ] [ CPU TIME: 2777899.153955 s ] <<<<< ..
* Number of selectors 1310720
* Number of comb teeth 100
* pt2_n_tasks_max 132
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8275500656073688
Summary at N_det = 1310720
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.54347711
# PT2 -0.14638706 0.00026741
# rPT2 -0.14287250 0.00026099
#
# E+PT2 -193.68986418 0.00026741
# E+rPT2 -193.68634961 0.00026099
# ============ =============================
N_det = 1310720
N_states = 1
* State 1
< S^2 > = 2.248738119035391E-003
E = -193.543477111991
Variance = 1.00387735745150
PT norm = 0.156841626453038
PT2 = -0.146387064708445
rPT2 = -0.142872501777194
E+PT2 = -193.689864176699 +/- 2.674080681503019E-004
E+rPT2 = -193.686349613768 +/- 2.609879484101441E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.179116444860
Vee = 219.462573392836
Vecp = 0.000000000000000E+000
T = 193.283050063869
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1692 -193.72275492
-0.2179 -193.70769773
-0.2741 -193.71069719
-0.3356 -193.71253378
-0.3945 -193.71534553
-0.4485 -193.71812716
-0.4951 -193.72080855
=========== ===================
* Number of unique beta determinants 366700
* Number of unique alpha determinants 365301
.. >>>>> [ RES MEM : 24.697243 GB ] [ VIRT MEM : 28.609936 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 40061.284195 s ] [ CPU TIME: 2850780.883606 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 2621440
* Number of threads for diagonalization 72
* Memory(Gb) 4.953403282910585
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5434771263 0.002249 0.182E-02
2 -193.5545522725 0.001414 0.850E-04
3 -193.5546645668 0.001414 0.714E-05
4 -193.5546861924 0.001489 0.152E-05
5 -193.5546887134 0.001507 0.626E-07
6 -193.5546888421 0.001505 0.254E-08
7 -193.5546888476 0.001505 0.826E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 27.097889 GB ] [ VIRT MEM : 31.825779 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47713.472750 s ] [ CPU TIME: 3363546.227181 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.988571 GB ] [ VIRT MEM : 28.894615 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47713.729613 s ] [ CPU TIME: 3363553.044691 s ] <<<<< ..
* Energy of state 1 -193.5546888475874
* S^2 of state 1 0.1504950573694084E-02
* Saved determinants 2621440
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 23.825275 GB ] [ VIRT MEM : 27.624302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47764.360290 s ] [ CPU TIME: 3364315.770414 s ] <<<<< ..
* Number of generators 2621434
.. >>>>> [ RES MEM : 23.825275 GB ] [ VIRT MEM : 27.624302 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47764.366391 s ] [ CPU TIME: 3364316.196725 s ] <<<<< ..
* Number of selectors 2621434
* Number of comb teeth 100
* pt2_n_tasks_max 263
* PT2 Energy denominator -193.5546888475874
.. >>>>> [ RES MEM : 24.497723 GB ] [ VIRT MEM : 28.297642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47766.465468 s ] [ CPU TIME: 3364419.710127 s ] <<<<< ..
* Number of generators 2621434
.. >>>>> [ RES MEM : 24.497723 GB ] [ VIRT MEM : 28.297642 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 47766.471548 s ] [ CPU TIME: 3364420.147096 s ] <<<<< ..
* Number of selectors 2621434
* Number of comb teeth 100
* pt2_n_tasks_max 263
* Number of tasks 5042409
* Number of fragmented tasks 104012
* Number of threads for PT2 72
* Memory (Gb) 51.08660695396364
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6904802449 0.289E-02 0.9115833442 0.0233166254 4876.7982
4 -193.6903921539 0.188E-02 0.9219251055 0.0230293112 4918.6472
5 -193.6922166552 0.241E-02 0.9377219583 0.0232452140 8190.8762
12 -193.6915799334 0.106E-02 0.9402923254 0.0229732763 8954.7011
13 -193.6910657383 0.107E-02 0.9363255822 0.0229057206 9345.2393
14 -193.6912512942 0.101E-02 0.9363470412 0.0229603887 9369.1468
15 -193.6910534179 0.958E-03 0.9349424607 0.0229191049 9376.5694
16 -193.6913783439 0.954E-03 0.9388218541 0.0229373627 9779.5353
17 -193.6913667062 0.895E-03 0.9383970839 0.0229421548 9993.7133
18 -193.6912279076 0.855E-03 0.9382768451 0.0229023129 10504.1242
19 -193.6915443545 0.869E-03 0.9413226975 0.0229333021 10715.0071
20 -193.6917289962 0.845E-03 0.9427256993 0.0229538679 11306.2612
22 -193.6918747421 0.862E-03 0.9437538608 0.0229598718 11831.5752
23 -193.6917404708 0.835E-03 0.9429784042 0.0229358012 12200.8353
24 -193.6916883972 0.800E-03 0.9422459237 0.0229360122 12382.0642
25 -193.6915548592 0.779E-03 0.9417845841 0.0229065945 13331.2540
27 -193.6916229225 0.727E-03 0.9418272471 0.0229281927 13592.5422
28 -193.6915791084 0.702E-03 0.9411161869 0.0229231768 14285.2822
29 -193.6914787747 0.684E-03 0.9403106747 0.0229071449 14708.0962
30 -193.6915080315 0.662E-03 0.9400097612 0.0229165638 15071.9512
31 -193.6915039678 0.640E-03 0.9392417538 0.0229340591 15471.6202
32 -193.6915930916 0.626E-03 0.9398687951 0.0229472951 15797.4392
33 -193.6915778730 0.607E-03 0.9395104347 0.0229511810 16062.2822
34 -193.6914348552 0.606E-03 0.9385243440 0.0229244100 16974.3962
35 -193.6914263303 0.588E-03 0.9383430365 0.0229271732 16996.5832
36 -193.6913061592 0.584E-03 0.9374125372 0.0229106244 19212.9289
42 -193.6911280692 0.542E-03 0.9388416151 0.0228282609 22885.7712
53 -193.6911297678 0.460E-03 0.9396919373 0.0228171737 22906.7962
54 -193.6911193560 0.452E-03 0.9401492643 0.0228075163 27694.1670
68 -193.6912205548 0.420E-03 0.9399146886 0.0228411612 28478.2042
73 -193.6912606846 0.392E-03 0.9409512721 0.0228286100 30161.6996
80 -193.6913501366 0.387E-03 0.9417102777 0.0228517149 30372.8762
82 -193.6913916775 0.378E-03 0.9418804798 0.0228609977 31028.1752
84 -193.6913491990 0.374E-03 0.9412850556 0.0228592357 31956.6231
86 -193.6912274660 0.375E-03 0.9401376139 0.0228460320 34393.8162
91 -193.6913526123 0.362E-03 0.9410168804 0.0228634379 35906.0120
96 -193.6913239526 0.358E-03 0.9409313858 0.0228470834 36737.6863
Update out
2020-10-29 14:57:16 +01:00
97 -193.6913507280 0.355E-03 0.9412131130 0.0228500596 39334.3141
113 -193.6912982938 0.328E-03 0.9404918580 0.0228480784 41084.8571
123 -193.6913711675 0.304E-03 0.9408002749 0.0228632947 41449.6133
124 -193.6913602098 0.302E-03 0.9407201917 0.0228621786 41566.0732
125 -193.6913291227 0.301E-03 0.9404831417 0.0228578738 42453.7683
128 -193.6912941711 0.295E-03 0.9399563725 0.0228565588 42606.1433
131 -193.6913177200 0.290E-03 0.9398068491 0.0228652187 43399.3912
134 -193.6913110538 0.284E-03 0.9394946297 0.0228680312 43428.0223
135 -193.6913124496 0.282E-03 0.9394156587 0.0228695681 43689.2578
136 -193.6912955896 0.280E-03 0.9392728409 0.0228673925 44681.3662
138 -193.6913023508 0.276E-03 0.9391943205 0.0228711799 44983.9292
141 -193.6912701258 0.268E-03 0.9393247557 0.0228570285 45372.6210
142 -193.6912890185 0.267E-03 0.9394079302 0.0228621409 46678.3031
143 -193.6912853271 0.265E-03 0.9394682093 0.0228599404 47165.2451
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 24.876247 GB ] [ VIRT MEM : 28.718983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94947.329946 s ] [ CPU TIME: 6745619.683493 s ] <<<<< ..
* Number of generators 2621434
.. >>>>> [ RES MEM : 24.876247 GB ] [ VIRT MEM : 28.718983 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 94947.336550 s ] [ CPU TIME: 6745620.152377 s ] <<<<< ..
* Number of selectors 2621434
* Number of comb teeth 100
* pt2_n_tasks_max 263
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8391756467393500
Summary at N_det = 2621440
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.55468885
# PT2 -0.13659648 0.00026515
# rPT2 -0.13354368 0.00025923
#
# E+PT2 -193.69128533 0.00026515
# E+rPT2 -193.68823253 0.00025923
# ============ =============================
N_det = 2621440
N_states = 1
* State 1
< S^2 > = 1.504950573694084E-003
E = -193.554688847587
Variance = 0.939468209296127
PT norm = 0.151195040821503
PT2 = -0.136596479538327
rPT2 = -0.133543678999734
E+PT2 = -193.691285327126 +/- 2.651514271726570E-004
E+rPT2 = -193.688232526587 +/- 2.592255466344675E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.214991624719
Vee = 219.464664225875
Vecp = 0.000000000000000E+000
T = 193.305622675092
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1429 -193.71518674
-0.1692 -193.72098006
-0.2179 -193.70985694
-0.2741 -193.71149067
-0.3356 -193.71277612
-0.3945 -193.71502944
-0.4485 -193.71735872
=========== ===================
* Number of unique beta determinants 646298
* Number of unique alpha determinants 631818
.. >>>>> [ RES MEM : 27.164162 GB ] [ VIRT MEM : 31.685364 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97209.399819 s ] [ CPU TIME: 6893205.218567 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 5242880
* Number of threads for diagonalization 72
* Memory(Gb) 9.555917780846357
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5546888479 0.001505 0.114E-02
2 -193.5595014260 0.002641 0.287E-03
3 -193.5598061964 0.002922 0.483E-04
4 -193.5599276121 0.003138 0.174E-04
5 -193.5599608024 0.003192 0.124E-05
6 -193.5599647295 0.003168 0.206E-06
7 -193.5599651754 0.003156 0.112E-07
8 -193.5599652027 0.003151 0.994E-09
9 -193.5599652048 0.003149 0.881E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 31.933395 GB ] [ VIRT MEM : 37.624340 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117259.189067 s ] [ CPU TIME: 8199907.497379 s ] <<<<< ..
.. >>>>> [ RES MEM : 27.089886 GB ] [ VIRT MEM : 31.606747 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117259.729992 s ] [ CPU TIME: 8199913.784743 s ] <<<<< ..
* Energy of state 1 -193.5599652048467
* S^2 of state 1 0.3149127056743814E-02
* Saved determinants 5242880
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 25.811470 GB ] [ VIRT MEM : 29.824699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117365.519955 s ] [ CPU TIME: 8201432.041001 s ] <<<<< ..
* Number of generators 5242815
.. >>>>> [ RES MEM : 25.811470 GB ] [ VIRT MEM : 29.824699 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117365.531712 s ] [ CPU TIME: 8201432.885676 s ] <<<<< ..
* Number of selectors 5242815
* Number of comb teeth 100
* pt2_n_tasks_max 525
* PT2 Energy denominator -193.5599652048467
.. >>>>> [ RES MEM : 27.441170 GB ] [ VIRT MEM : 31.456078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117369.862160 s ] [ CPU TIME: 8201606.891113 s ] <<<<< ..
* Number of generators 5242815
.. >>>>> [ RES MEM : 27.441170 GB ] [ VIRT MEM : 31.456078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117369.873332 s ] [ CPU TIME: 8201606.902200 s ] <<<<< ..
* Number of selectors 5242815
* Number of comb teeth 100
* pt2_n_tasks_max 525
* Number of tasks 9217115
* Number of fragmented tasks 107455
* Number of threads for PT2 72
* Memory (Gb) 102.1437992790714
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6966756012 0.161E-02 0.9655117525 0.0221392020 11378.6595
8 -193.6953974860 0.116E-02 0.9455793743 0.0222639573 12414.3589
9 -193.6940958285 0.169E-02 0.9349923229 0.0220781515 15506.9935
15 -193.6932548558 0.118E-02 0.9235089457 0.0220304006 15535.7957
17 -193.6930500960 0.119E-02 0.9225697865 0.0219793108 15872.5642
18 -193.6926539995 0.119E-02 0.9207311321 0.0218970938 17192.3539
19 -193.6925292302 0.113E-02 0.9201388711 0.0218754243 21084.4346
23 -193.6924144586 0.951E-03 0.9198839455 0.0218648722 22897.3900
29 -193.6925447153 0.858E-03 0.9222880038 0.0218433596 26398.3448
34 -193.6926990464 0.744E-03 0.9233752481 0.0218701450 27267.9162
35 -193.6927917893 0.749E-03 0.9232417122 0.0219001858 27363.3637
36 -193.6929017626 0.736E-03 0.9243264578 0.0219113287 27874.1887
37 -193.6929833572 0.720E-03 0.9249772783 0.0219225792 28164.6188
38 -193.6928887386 0.707E-03 0.9244943746 0.0219052288 28856.3833
39 -193.6928758578 0.689E-03 0.9243377094 0.0219056755 29715.7805
40 -193.6930013383 0.683E-03 0.9252905848 0.0219237513 32109.7516
41 -193.6929619367 0.667E-03 0.9249227821 0.0219163086 32767.6867
44 -193.6931245884 0.640E-03 0.9267327417 0.0219338456 35384.0227
48 -193.6931659319 0.591E-03 0.9272522326 0.0219360552 37100.2716
54 -193.6930541488 0.528E-03 0.9258304769 0.0219385479 37751.2286
55 -193.6929624378 0.527E-03 0.9252920551 0.0219195600 37993.8587
56 -193.6929661802 0.517E-03 0.9253702364 0.0219200810 39600.0225
57 -193.6929396712 0.509E-03 0.9252101436 0.0219167799 39676.6576
60 -193.6930285849 0.491E-03 0.9259865290 0.0219262299 39766.4959
61 -193.6929548919 0.488E-03 0.9256101165 0.0219141778 40219.7883
62 -193.6929728044 0.480E-03 0.9258022180 0.0219191666 41442.5776
63 -193.6930936345 0.488E-03 0.9264797860 0.0219442510 41641.4014
65 -193.6930919157 0.473E-03 0.9265127107 0.0219406546 41919.3670
67 -193.6931102734 0.463E-03 0.9265886280 0.0219471664 42461.6157
68 -193.6931223198 0.457E-03 0.9266408321 0.0219509344 43168.7512
69 -193.6930192078 0.422E-03 0.9255760958 0.0219466462 43532.7359
70 -193.6930735921 0.419E-03 0.9261450159 0.0219520413 43610.3849
71 -193.6930877751 0.413E-03 0.9265181246 0.0219500532 44411.4178
72 -193.6930885184 0.408E-03 0.9263972773 0.0219531513 45112.6244
74 -193.6931109074 0.398E-03 0.9263271211 0.0219629629 48248.4465
76 -193.6931632807 0.390E-03 0.9268519119 0.0219675999 51915.6995
87 -193.6931782594 0.356E-03 0.9268676268 0.0219726286 52138.1837
89 -193.6932181109 0.350E-03 0.9269108157 0.0219831755 52295.3065
90 -193.6932052958 0.347E-03 0.9267283650 0.0219825544 52431.6700
91 -193.6932536468 0.338E-03 0.9274917870 0.0219806939 54483.7960
93 -193.6932763851 0.332E-03 0.9274413446 0.0219906551 55635.7818
97 -193.6932228346 0.322E-03 0.9268743604 0.0219889983 55776.1418
98 -193.6931987769 0.320E-03 0.9267039840 0.0219853394 56236.7845
99 -193.6931994909 0.317E-03 0.9267657953 0.0219846364 56382.2227
100 -193.6932361881 0.316E-03 0.9269878883 0.0219901864 56591.9348
101 -193.6931944812 0.315E-03 0.9268304140 0.0219811469 56787.4197
102 -193.6931655669 0.313E-03 0.9265805660 0.0219754862 57068.9722
103 -193.6932127625 0.314E-03 0.9267048810 0.0219859634 57642.7047
104 -193.6932329045 0.312E-03 0.9270734552 0.0219832297 58425.1678
105 -193.6932348869 0.309E-03 0.9271733885 0.0219816989 58707.2922
107 -193.6932606923 0.303E-03 0.9271401822 0.0219907095 59104.0017
108 -193.6932656696 0.301E-03 0.9270881828 0.0219931465 59296.9510
109 -193.6932728001 0.298E-03 0.9271443125 0.0219926798 60103.0941
110 -193.6932514818 0.294E-03 0.9268376865 0.0219935609 60645.7070
111 -193.6932383813 0.291E-03 0.9266666255 0.0219919041 60867.5198
113 -193.6932327858 0.290E-03 0.9265468446 0.0219933487 61389.4526
114 -193.6932369279 0.288E-03 0.9266759193 0.0219919951 62123.0665
115 -193.6932592677 0.286E-03 0.9268409710 0.0219949670 62737.9658
118 -193.6932097947 0.282E-03 0.9265397211 0.0219878282 62926.8298
119 -193.6932252883 0.280E-03 0.9267757529 0.0219892374 63218.5277
120 -193.6932321285 0.278E-03 0.9266572577 0.0219931798 63960.9717
122 -193.6932335168 0.273E-03 0.9267498581 0.0219917366 64571.4714
out update
2020-11-03 10:20:46 +01:00
123 -193.6932765902 0.274E-03 0.9272213962 0.0219946206 69341.6465
127 -193.6932865563 0.267E-03 0.9271121202 0.0220008388 69872.1164
134 -193.6931134539 0.261E-03 0.9254860078 0.0219824890 70256.0963
135 -193.6930976785 0.260E-03 0.9254280082 0.0219788295 71278.2726
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 28.539337 GB ] [ VIRT MEM : 32.355606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188678.203827 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 5242815
.. >>>>> [ RES MEM : 28.539337 GB ] [ VIRT MEM : 32.355606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 188678.215857 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 5242815
* Number of comb teeth 100
* pt2_n_tasks_max 525
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8434572963378427
Summary at N_det = 5242880
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.55996520
# PT2 -0.13317237 0.00025933
# rPT2 -0.13030774 0.00025376
#
# E+PT2 -193.69313758 0.00025933
# E+rPT2 -193.69027294 0.00025376
# ============ =============================
N_det = 5242880
N_states = 1
* State 1
< S^2 > = 3.149127056743814E-003
E = -193.559965204847
Variance = 0.925877842874325
PT norm = 0.148268624890572
PT2 = -0.133172370395541
rPT2 = -0.130307739119899
E+PT2 = -193.693137575242 +/- 2.593344639331821E-004
E+rPT2 = -193.690272943967 +/- 2.537559973636660E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.220013421382
Vee = 219.456013275932
Vecp = 0.000000000000000E+000
T = 193.314019064439
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1335 -193.77243831
-0.1429 -193.72728633
-0.1692 -193.72353892
-0.2179 -193.71219946
-0.2741 -193.71283174
-0.3356 -193.71363595
-0.3945 -193.71546197
=========== ===================
* Number of unique beta determinants 1145771
* Number of unique alpha determinants 1030335
.. >>>>> [ RES MEM : 31.870251 GB ] [ VIRT MEM : 37.677849 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 194091.795387 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 10485760
* Number of threads for diagonalization 72
* Memory(Gb) 18.52043993771076
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.5599652061 0.003149 0.941E-03
2 -193.5640702259 0.004147 0.113E-03
3 -193.5641947184 0.004290 0.187E-04
4 -193.5642316337 0.004476 0.491E-05
5 -193.5642434295 0.004594 0.684E-06
6 -193.5642455338 0.004603 0.136E-06
7 -193.5642459234 0.004596 0.134E-07
8 -193.5642459548 0.004592 0.117E-08
9 -193.5642459574 0.004591 0.679E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 42.420959 GB ] [ VIRT MEM : 50.575855 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241881.870666 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 32.733547 GB ] [ VIRT MEM : 38.542637 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 241882.970569 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -193.5642459574383
* S^2 of state 1 0.4591337980645282E-02
* Saved determinants 10485760
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.853783 GB ] [ VIRT MEM : 35.334808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242093.446789 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485649
.. >>>>> [ RES MEM : 30.853783 GB ] [ VIRT MEM : 35.334808 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242093.470596 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485649
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.5642459574383
.. >>>>> [ RES MEM : 32.651123 GB ] [ VIRT MEM : 37.132683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242102.725771 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485649
.. >>>>> [ RES MEM : 32.651123 GB ] [ VIRT MEM : 37.132683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 242102.748713 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485649
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 15243363
* Number of fragmented tasks 110528
* Number of threads for PT2 72
* Memory (Gb) 202.8368210503087
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.6950201049 0.418E-02 0.9223598579 0.0212466624 8573.7479
4 -193.6953746089 0.288E-02 0.9284105972 0.0211774024 9940.7580
5 -193.6948419095 0.225E-02 0.9177362346 0.0212479690 11132.8418
6 -193.6945406301 0.184E-02 0.9133742204 0.0212494195 12460.4418
7 -193.6941039083 0.161E-02 0.9079688472 0.0212232209 13781.9979
8 -193.6946077588 0.149E-02 0.9114063730 0.0213149694 15078.6928
9 -193.6948008898 0.133E-02 0.9150200626 0.0213144152 19834.1948
13 -193.6943403852 0.974E-03 0.9140361594 0.0211932862 20258.8398
14 -193.6944775411 0.911E-03 0.9159390631 0.0212081239 21646.3446
15 -193.6944278384 0.848E-03 0.9150909330 0.0212075172 22344.9033
16 -193.6946286837 0.818E-03 0.9165011165 0.0212467415 22490.6749
17 -193.6946770019 0.769E-03 0.9156431422 0.0212948093 23508.8982
18 -193.6947502142 0.728E-03 0.9186609129 0.0212841472 24499.6618
19 -193.6948040666 0.691E-03 0.9175973697 0.0213247663 25892.0980
20 -193.6946257598 0.679E-03 0.9164760596 0.0212902678 26859.7189
21 -193.6945325026 0.665E-03 0.9159714988 0.0212736893 27619.2708
22 -193.6946037660 0.638E-03 0.9169853453 0.0212700737 28401.3695
23 -193.6947123539 0.619E-03 0.9180662626 0.0212798248 32804.4568
28 -193.6949915897 0.531E-03 0.9209715933 0.0212846637 34283.9512
29 -193.6950414700 0.514E-03 0.9213268243 0.0212950638 35041.2959
30 -193.6951177260 0.503E-03 0.9212731414 0.0213185263 37411.2068
32 -193.6949792709 0.491E-03 0.9195841610 0.0213124785 39712.8680
34 -193.6950213419 0.469E-03 0.9200593648 0.0213156220 40460.8447
35 -193.6948866925 0.475E-03 0.9187045517 0.0213025627 40666.7846
36 -193.6948761597 0.462E-03 0.9179811952 0.0213084522 41585.3673
37 -193.6947919200 0.463E-03 0.9174555503 0.0212903217 42201.7883
38 -193.6947996610 0.451E-03 0.9173168691 0.0212919029 42725.5929
39 -193.6947607257 0.441E-03 0.9170348891 0.0212858019 46287.6058
42 -193.6947651417 0.420E-03 0.9173379431 0.0212772000 50073.7472
45 -193.6946763329 0.407E-03 0.9166812549 0.0212631880 52675.0261
50 -193.6945255068 0.414E-03 0.9149781998 0.0212550081 53177.2259
51 -193.6945280443 0.402E-03 0.9146031573 0.0212650351 54025.5869
52 -193.6945085272 0.395E-03 0.9143288842 0.0212675556 54454.9238
53 -193.6945174321 0.388E-03 0.9146248787 0.0212646513 55218.0019
54 -193.6945549626 0.382E-03 0.9148024802 0.0212715661 56047.6130
55 -193.6945819721 0.376E-03 0.9147394216 0.0212782301 56958.4788
56 -193.6945574282 0.370E-03 0.9149675900 0.0212643323 59543.0560
61 -193.6946368922 0.381E-03 0.9155707538 0.0212698459 59854.8177
62 -193.6947202016 0.384E-03 0.9160656526 0.0212858318 63768.3448
63 -193.6948044853 0.388E-03 0.9169751616 0.0212920998 65294.4379
71 -193.6947872312 0.359E-03 0.9166970974 0.0212961801 65943.4639
72 -193.6947006487 0.365E-03 0.9160597283 0.0212825134 66360.8849
73 -193.6947123967 0.360E-03 0.9160377075 0.0212852783 66878.6949
74 -193.6946348394 0.364E-03 0.9155728783 0.0212728995 67732.5748
75 -193.6946531877 0.359E-03 0.9155865218 0.0212785008 68373.9790
76 -193.6946604203 0.354E-03 0.9159857989 0.0212727094 71109.6150
78 -193.6946790006 0.350E-03 0.9161090795 0.0212773184 73955.7264
84 -193.6947072195 0.329E-03 0.9166130761 0.0212717733 76067.5498
86 -193.6947430529 0.324E-03 0.9169551387 0.0212745221 76612.7070
87 -193.6947455080 0.320E-03 0.9169097624 0.0212768420 77321.0709
89 -193.6946982638 0.315E-03 0.9163962932 0.0212709474 78061.6138
90 -193.6946659375 0.313E-03 0.9160981481 0.0212682981 78610.8310
91 -193.6946632901 0.310E-03 0.9160750639 0.0212694100 79276.4774
92 -193.6946790234 0.306E-03 0.9161503915 0.0212753021 79993.1310
93 -193.6946486544 0.305E-03 0.9159482586 0.0212715723 80753.8303
94 -193.6945847193 0.308E-03 0.9153567289 0.0212625716 80923.3119
95 -193.6946518046 0.312E-03 0.9159848924 0.0212709308 82317.5198
97 -193.6946650979 0.306E-03 0.9163468127 0.0212674271 83549.0729
98 -193.6946663050 0.303E-03 0.9165988590 0.0212634749 87365.0308
106 -193.6947164702 0.292E-03 0.9169007521 0.0212737030 87528.4965
107 -193.6946797821 0.292E-03 0.9167419420 0.0212662588 88408.4309
109 -193.6947340770 0.289E-03 0.9171698725 0.0212716850 88959.5850
110 -193.6947673244 0.288E-03 0.9173891929 0.0212785604 89560.3880
111 -193.6947899512 0.287E-03 0.9176463881 0.0212800558 94451.2458
120 -193.6947673507 0.271E-03 0.9170805749 0.0212834906 95049.7571
121 -193.6947897592 0.269E-03 0.9172203321 0.0212865509 95286.3280
122 -193.6947485456 0.270E-03 0.9169982738 0.0212790283 96217.2210
123 -193.6948007351 0.273E-03 0.9174500012 0.0212853410 96983.6789
124 -193.6948129328 0.271E-03 0.9174864022 0.0212871719 97602.6314
125 -193.6947767316 0.271E-03 0.9171550804 0.0212831022 **********
131 -193.6947028430 0.266E-03 0.9166772185 0.0212729617 **********
132 -193.6947245903 0.265E-03 0.9167744493 0.0212770747 **********
133 -193.6947513946 0.264E-03 0.9169524667 0.0212812686 **********
135 -193.6947668480 0.262E-03 0.9170320161 0.0212837044 **********
142 -193.6948824316 0.252E-03 0.9176786081 0.0213034139 **********
143 -193.6948545188 0.252E-03 0.9175466166 0.0212980768 **********
149 -193.6947870851 0.247E-03 0.9171367916 0.0212862240 **********
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 34.329124 GB ] [ VIRT MEM : 38.487381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355748.535850 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 10485649
.. >>>>> [ RES MEM : 34.329124 GB ] [ VIRT MEM : 38.487381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 355748.559679 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 10485649
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 10485760
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.56424596
# PT2 -0.13053540 0.00024571
# rPT2 -0.12781466 0.00024058
#
# E+PT2 -193.69478135 0.00024571
# E+rPT2 -193.69206062 0.00024058
# ============ =============================
N_det = 10485760
N_states = 1
* State 1
< S^2 > = 4.591337980645282E-003
E = -193.564245957438
Variance = 0.917075120331964
PT norm = 0.145899217604953
PT2 = -0.130535397335213
rPT2 = -0.127814660130184
E+PT2 = -193.694781354774 +/- 2.457061936847233E-004
E+rPT2 = -193.692060617568 +/- 2.405849622309471E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015876165
Ven = -763.235151060093
Vee = 219.456199142016
Vecp = 0.000000000000000E+000
T = 193.324690084474
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1303 -193.78371070
-0.1335 -193.77718626
-0.1429 -193.73688459
-0.1692 -193.72665299
-0.2179 -193.71446909
-0.2741 -193.71428188
-0.3356 -193.71467909
=========== ===================
Wall time: 98:51:26
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