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CBD/CBD_CIPSI/autoisomerization/D4h/AVDZ/CBD_D4h_CASPT2.fci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 01/03/2021 09:01:06
===============
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 : CBD_D4h_CASPT2
Task server running : tcp://172.28.1.107:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.001624 s ] [ CPU TIME: 0.178898 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019283 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023347 s ] [ CPU TIME: 1.409029 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.027004 s ] [ CPU TIME: 1.616536 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019714 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.028405 s ] [ CPU TIME: 1.696115 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020168 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.034462 s ] [ CPU TIME: 2.021382 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020210 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.049812 s ] [ CPU TIME: 2.966377 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020248 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054282 s ] [ CPU TIME: 3.210586 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020298 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.058301 s ] [ CPU TIME: 3.436114 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020515 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.061660 s ] [ CPU TIME: 3.653941 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020515 GB ] [ VIRT MEM : 4.922363 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.062618 s ] [ CPU TIME: 3.717359 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021996 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131900 s ] [ CPU TIME: 6.808871 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022129 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134423 s ] [ CPU TIME: 6.975945 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022152 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137207 s ] [ CPU TIME: 7.161552 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022156 GB ] [ VIRT MEM : 5.079708 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.139638 s ] [ CPU TIME: 7.324303 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 1.024832 0.000000 0.000000
C 6.000000 0.000000 -1.024832 0.000000
C 6.000000 -1.024832 0.000000 0.000000
C 6.000000 0.000000 1.024832 0.000000
H 1.000000 2.100528 0.000000 0.000000
H 1.000000 0.000000 -2.100528 0.000000
H 1.000000 -2.100528 0.000000 0.000000
H 1.000000 0.000000 2.100528 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 242.481685638428 MB
Number of AO integrals : 21361807
cpu time : 421.379702000000 s
wall time : 7.26469016075134 s ( x 58.0038092025688 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.253883 GB ] [ VIRT MEM : 5.399918 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.372046 s ] [ CPU TIME: 425.605548 s ] <<<<< ..
Buffers : 73.84235 MB / core
44.85294 % in 6.08478116989136 s 332.016708374023 MB
82.35294 % in 8.50557518005371 s 350.059062957764 MB
Molecular integrals provided:
Size of MO map 350.244400024414 MB
Number of MO integrals: 18377771
cpu time : 596.705400000000 s
wall time : 10.3774890899658 s ( x 57.4999785426867 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.115570 GB ] [ VIRT MEM : 6.315372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.707104 s ] [ CPU TIME: 1021.954179 s ] <<<<< ..
* mo_label Canonical
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.115570 GB ] [ VIRT MEM : 6.315372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.708508 s ] [ CPU TIME: 1022.048339 s ] <<<<< ..
* Number of determinants 1
* Dimension of the psi arrays 100000
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.116306 GB ] [ VIRT MEM : 6.315372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.711641 s ] [ CPU TIME: 1022.258938 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.116306 GB ] [ VIRT MEM : 6.315372 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.712201 s ] [ CPU TIME: 1022.296992 s ] <<<<< ..
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.119320 GB ] [ VIRT MEM : 6.318359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.724948 s ] [ CPU TIME: 1023.153928 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.119503 GB ] [ VIRT MEM : 6.318359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.765380 s ] [ CPU TIME: 1025.836482 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.119503 GB ] [ VIRT MEM : 6.318359 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.766018 s ] [ CPU TIME: 1025.880067 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.119984 GB ] [ VIRT MEM : 6.321346 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.768059 s ] [ CPU TIME: 1026.011588 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.132984 GB ] [ VIRT MEM : 6.344807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.770821 s ] [ CPU TIME: 1026.189382 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.132984 GB ] [ VIRT MEM : 6.344807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.771446 s ] [ CPU TIME: 1026.232803 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.132984 GB ] [ VIRT MEM : 6.344807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.772647 s ] [ CPU TIME: 1026.314491 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.132984 GB ] [ VIRT MEM : 6.344807 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 17.773260 s ] [ CPU TIME: 1026.356718 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.037609 GB ] [ VIRT MEM : 8.252041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.049769 s ] [ CPU TIME: 1092.947245 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 3.037609 GB ] [ VIRT MEM : 8.252041 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.051422 s ] [ CPU TIME: 1092.951310 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.039940 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.067754 s ] [ CPU TIME: 1093.998415 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 3.039940 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.068658 s ] [ CPU TIME: 1094.060359 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 3.040607 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.074342 s ] [ CPU TIME: 1094.430369 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.040607 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.076336 s ] [ CPU TIME: 1094.566020 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.084103 s ] [ CPU TIME: 1095.098751 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.084793 s ] [ CPU TIME: 1095.146319 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.085772 s ] [ CPU TIME: 1095.212800 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.086709 s ] [ CPU TIME: 1095.276926 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.086977 s ] [ CPU TIME: 1095.295830 s ] <<<<< ..
* Nuclear repulsion energy 98.86834616073720
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.040783 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.087958 s ] [ CPU TIME: 1095.362145 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.045891 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.096287 s ] [ CPU TIME: 1095.932835 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.045891 GB ] [ VIRT MEM : 8.318260 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.096914 s ] [ CPU TIME: 1095.975858 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1
.. >>>>> [ RES MEM : 3.046108 GB ] [ VIRT MEM : 8.322170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.097539 s ] [ CPU TIME: 1096.018917 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.046108 GB ] [ VIRT MEM : 8.322170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.098677 s ] [ CPU TIME: 1096.096337 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.046349 GB ] [ VIRT MEM : 8.322170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.101293 s ] [ CPU TIME: 1096.274280 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.046349 GB ] [ VIRT MEM : 8.322170 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 19.102024 s ] [ CPU TIME: 1096.320867 s ] <<<<< ..
* Energy of state 1 -153.6133117468609
* 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 : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.116454 s ] [ CPU TIME: 1110.562519 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.117149 s ] [ CPU TIME: 1110.611636 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.118479 s ] [ CPU TIME: 1110.705767 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.118795 s ] [ CPU TIME: 1110.728015 s ] <<<<< ..
* Number of generators 1
.. >>>>> [ RES MEM : 3.046474 GB ] [ VIRT MEM : 8.325424 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.119071 s ] [ CPU TIME: 1110.748089 s ] <<<<< ..
* Number of selectors 1
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6133117468609
* Estimated memory/thread (Gb) 0.1490116119384766E-06
* Number of virtual MOs 0
* Number of active MOs 124
Active MOs:
5 6 7 8 9 10
11 12 13 14 15 16
17 18 19 20 21 22
23 24 25 26 27 28
29 30 31 32 33 34
35 36 37 38 39 40
41 42 43 44 45 46
47 48 49 50 51 52
53 54 55 56 57 58
59 60 61 62 63 64
65 66 67 68 69 70
71 72 73 74 75 76
77 78 79 80 81 82
83 84 85 86 87 88
89 90 91 92 93 94
95 96 97 98 99 100
101 102 103 104 105 106
107 108 109 110 111 112
113 114 115 116 117 118
119 120 121 122 123 124
125 126 127 128
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 3.048481 GB ] [ VIRT MEM : 8.336147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20.154677 s ] [ CPU TIME: 1112.537158 s ] <<<<< ..
n_d = 4
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.048958 GB ] [ VIRT MEM : 8.336147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.107346 s ] [ CPU TIME: 1125.692648 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.048958 GB ] [ VIRT MEM : 8.336147 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.113033 s ] [ CPU TIME: 1126.091775 s ] <<<<< ..
* Number of generators 1
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Saved determinants 9
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.048992 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.251696 s ] [ CPU TIME: 1135.793650 s ] <<<<< ..
* Number of selectors 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio -0.3375113908934314E-12
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.61331175
# PT2 -0.69103696 0.00000000
# rPT2 -0.42104815 0.00000000
#
# E+PT2 -154.30434871 0.00000000
# E+rPT2 -154.03435990 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 4
* State 1
< S^2 > = 0.000000000000000E+000
E = -153.613311746861
Variance = 1.64927918183218
PT norm = 0.800768532033488
PT2 = -0.691036959079666
rPT2 = -0.421048151222068
E+PT2 = -154.304348705941 +/- 0.000000000000000E+000
E+rPT2 = -154.034359898083 +/- 0.000000000000000E+000
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.048992 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.253309 s ] [ CPU TIME: 1135.908313 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 98.8683461607372
Ven = -554.927085597105
Vee = 149.094791936039
Vecp = 0.000000000000000E+000
T = 153.350635753467
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.049576 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.278126 s ] [ CPU TIME: 1137.649278 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.049576 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.297098 s ] [ CPU TIME: 1138.966890 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.049576 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.311729 s ] [ CPU TIME: 1139.981909 s ] <<<<< ..
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.049812 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.521335 s ] [ CPU TIME: 1154.794224 s ] <<<<< ..
* Energy of state 1 -153.6548881953534
* S^2 of state 1 0.4206597619291884E-17
* Saved determinants 9
--------------------------------------------------------------------------------
* Number of unique beta determinants 6
* Number of unique alpha determinants 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.049988 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.628469 s ] [ CPU TIME: 1162.321667 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 3.049988 GB ] [ VIRT MEM : 8.336155 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.628777 s ] [ CPU TIME: 1162.343867 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6548881953534
.. >>>>> [ RES MEM : 3.053509 GB ] [ VIRT MEM : 8.339142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.635128 s ] [ CPU TIME: 1162.793187 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 3.053509 GB ] [ VIRT MEM : 8.339142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 21.635412 s ] [ CPU TIME: 1162.814011 s ] <<<<< ..
* Number of selectors 9
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 9
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8923371993005276E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
8 -154.2728101750 0.00 1.5954164119 0.3363675457 0.3930
========== ================= =========== =============== =============== =================
n_d = 9
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.056538 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.046560 s ] [ CPU TIME: 1178.833693 s ] <<<<< ..
* Number of generators 9
.. >>>>> [ RES MEM : 3.056538 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.046861 s ] [ CPU TIME: 1178.855244 s ] <<<<< ..
* Number of selectors 9
* 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 0.8249856900860780E-01
Summary at N_det = 9
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.65488820
# PT2 -0.61792198 0.00000000
# rPT2 -0.46238924 0.00000000
#
# E+PT2 -154.27281018 0.00000000
# E+rPT2 -154.11727744 0.00000000
# ============ =============================
N_det = 9
N_states = 1
N_sop = 4
* State 1
< S^2 > = 4.206597619291884E-018
E = -153.654888195353
Variance = 1.59541641193164
PT norm = 0.579972021487994
PT2 = -0.617921979690506
rPT2 = -0.462389244392142
E+PT2 = -154.272810175044 +/- 0.000000000000000E+000
E+rPT2 = -154.117277439746 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.212988047738
Vee = 148.467647359533
Vecp = 0.000000000000000E+000
T = 153.222106332115
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4210 -153.18986656
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.056557 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.107968 s ] [ CPU TIME: 1183.052729 s ] <<<<< ..
* Energy of state 1 -153.6827527471544
* S^2 of state 1 -0.1519728688221467E-17
* Saved determinants 24
--------------------------------------------------------------------------------
* Number of unique beta determinants 13
* Number of unique alpha determinants 13
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.056732 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.191250 s ] [ CPU TIME: 1188.809774 s ] <<<<< ..
* Number of generators 24
.. >>>>> [ RES MEM : 3.056732 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.191540 s ] [ CPU TIME: 1188.830904 s ] <<<<< ..
* Number of selectors 24
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6827527471544
.. >>>>> [ RES MEM : 3.056732 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.195211 s ] [ CPU TIME: 1189.086638 s ] <<<<< ..
* Number of generators 24
.. >>>>> [ RES MEM : 3.056732 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.195496 s ] [ CPU TIME: 1189.107242 s ] <<<<< ..
* Number of selectors 24
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 24
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9085828363895416E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
23 -154.2510265683 0.00 1.5709205150 0.2518791171 0.4625
========== ================= =========== =============== =============== =================
n_d = 24
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.676823 s ] [ CPU TIME: 1210.459208 s ] <<<<< ..
* Number of generators 24
.. >>>>> [ RES MEM : 3.057598 GB ] [ VIRT MEM : 8.341415 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.677102 s ] [ CPU TIME: 1210.478109 s ] <<<<< ..
* Number of selectors 24
* 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 0.1326785722502948
Summary at N_det = 24
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.68275275
# PT2 -0.56827382 0.00000000
# rPT2 -0.45393666 0.00000000
#
# E+PT2 -154.25102657 0.00000000
# E+rPT2 -154.13668940 0.00000000
# ============ =============================
N_det = 24
N_states = 1
N_sop = 8
* State 1
< S^2 > = -1.519728688221467E-018
E = -153.682752747154
Variance = 1.57092051503278
PT norm = 0.501875599237061
PT2 = -0.568273821162289
rPT2 = -0.453936656819043
E+PT2 = -154.251026568317 +/- 0.000000000000000E+000
E+rPT2 = -154.136689403973 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -554.588028731545
Vee = 148.740097594126
Vecp = 0.000000000000000E+000
T = 153.296832229528
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4624 -155.17918699
-0.4210 -153.06358416
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.060345 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.755212 s ] [ CPU TIME: 1215.734361 s ] <<<<< ..
* Energy of state 1 -153.6989619500201
* S^2 of state 1 -0.8285533188963129E-18
* Saved determinants 54
--------------------------------------------------------------------------------
* Number of unique beta determinants 25
* Number of unique alpha determinants 25
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.060390 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.827797 s ] [ CPU TIME: 1220.760762 s ] <<<<< ..
* Number of generators 54
.. >>>>> [ RES MEM : 3.060390 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.828074 s ] [ CPU TIME: 1220.781079 s ] <<<<< ..
* Number of selectors 54
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6989619500201
.. >>>>> [ RES MEM : 3.060390 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.832546 s ] [ CPU TIME: 1221.097035 s ] <<<<< ..
* Number of generators 54
.. >>>>> [ RES MEM : 3.060390 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 22.832824 s ] [ CPU TIME: 1221.116986 s ] <<<<< ..
* Number of selectors 54
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 54
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.9410741105675698E-02
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
51 -154.2417495010 0.00 1.5514885059 0.2272073198 0.7216
========== ================= =========== =============== =============== =================
n_d = 54
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.060658 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.600958 s ] [ CPU TIME: 1264.653664 s ] <<<<< ..
* Number of generators 54
.. >>>>> [ RES MEM : 3.060658 GB ] [ VIRT MEM : 8.488117 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.601233 s ] [ CPU TIME: 1264.672731 s ] <<<<< ..
* Number of selectors 54
* 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 0.1622331583868567
Summary at N_det = 54
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.69896195
# PT2 -0.54278755 0.00000000
# rPT2 -0.44229491 0.00000000
#
# E+PT2 -154.24174950 0.00000000
# E+rPT2 -154.14125686 0.00000000
# ============ =============================
N_det = 54
N_states = 1
N_sop = 18
* State 1
< S^2 > = -8.285533188963129E-019
E = -153.698961950020
Variance = 1.55148850587875
PT norm = 0.476662689732521
PT2 = -0.542787551027706
rPT2 = -0.442294909977937
E+PT2 = -154.241749501048 +/- 0.000000000000000E+000
E+rPT2 = -154.141256859998 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.071044018112
Vee = 149.050116795578
Vecp = 0.000000000000000E+000
T = 153.453619111776
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4539 -154.31478430
-0.4624 -154.65012296
-0.4210 -153.14139064
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.064514 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.665544 s ] [ CPU TIME: 1269.014314 s ] <<<<< ..
* Energy of state 1 -153.7087048458228
* S^2 of state 1 -0.1397053177733004E-17
* Saved determinants 114
--------------------------------------------------------------------------------
* Number of unique beta determinants 49
* Number of unique alpha determinants 49
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.064579 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.777700 s ] [ CPU TIME: 1276.776132 s ] <<<<< ..
* Number of generators 114
.. >>>>> [ RES MEM : 3.064579 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.777983 s ] [ CPU TIME: 1276.796648 s ] <<<<< ..
* Number of selectors 114
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7087048458228
.. >>>>> [ RES MEM : 3.064579 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.782530 s ] [ CPU TIME: 1277.113736 s ] <<<<< ..
* Number of generators 114
.. >>>>> [ RES MEM : 3.064579 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.782780 s ] [ CPU TIME: 1277.131458 s ] <<<<< ..
* Number of selectors 114
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 114
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1006056658923626E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
15 -154.2258766892 0.215E-01 1.5204358641 0.2085055992 1.0001
110 -154.2369561737 0.00 1.5387332516 0.2135996989 1.0574
========== ================= =========== =============== =============== =================
n_d = 114
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.065109 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.859921 s ] [ CPU TIME: 1346.893754 s ] <<<<< ..
* Number of generators 114
.. >>>>> [ RES MEM : 3.065109 GB ] [ VIRT MEM : 8.543056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.860193 s ] [ CPU TIME: 1346.912264 s ] <<<<< ..
* Number of selectors 114
* 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 0.1797598998961001
Summary at N_det = 114
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.70870485
# PT2 -0.52825133 0.00000000
# rPT2 -0.43527642 0.00000000
#
# E+PT2 -154.23695617 0.00000000
# E+rPT2 -154.14398126 0.00000000
# ============ =============================
N_det = 114
N_states = 1
N_sop = 35
* State 1
< S^2 > = -1.397053177733004E-018
E = -153.708704845823
Variance = 1.53873325162957
PT norm = 0.462168474535913
PT2 = -0.528251327878246
rPT2 = -0.435276416413667
E+PT2 = -154.236956173701 +/- 0.000000000000000E+000
E+rPT2 = -154.143981262236 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.452361378635
Vee = 149.293016729111
Vecp = 0.000000000000000E+000
T = 153.582293642964
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4423 -154.31294459
-0.4539 -154.31415033
-0.4624 -154.54082440
-0.4210 -153.34229104
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.089039 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.959049 s ] [ CPU TIME: 1353.569360 s ] <<<<< ..
* Energy of state 1 -153.7182095527982
* S^2 of state 1 -0.2986289347087001E-17
* Saved determinants 229
--------------------------------------------------------------------------------
* Number of unique beta determinants 101
* Number of unique alpha determinants 101
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.089111 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.160531 s ] [ CPU TIME: 1367.292877 s ] <<<<< ..
* Number of generators 229
.. >>>>> [ RES MEM : 3.089111 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.160792 s ] [ CPU TIME: 1367.310993 s ] <<<<< ..
* Number of selectors 229
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7182095527982
.. >>>>> [ RES MEM : 3.089111 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.165160 s ] [ CPU TIME: 1367.611450 s ] <<<<< ..
* Number of generators 229
.. >>>>> [ RES MEM : 3.089111 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25.165443 s ] [ CPU TIME: 1367.631590 s ] <<<<< ..
* Number of selectors 229
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 229
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1130606543272734E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1848791201 0.743E-01 1.5022319317 0.1726465743 1.3563
224 -154.2332876987 0.00 1.5209413096 0.2044279941 1.8037
========== ================= =========== =============== =============== =================
n_d = 229
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.089127 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.986378 s ] [ CPU TIME: 1488.510797 s ] <<<<< ..
* Number of generators 229
.. >>>>> [ RES MEM : 3.089127 GB ] [ VIRT MEM : 8.543171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.986669 s ] [ CPU TIME: 1488.529734 s ] <<<<< ..
* Number of selectors 229
* 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 0.1969721150114696
Summary at N_det = 229
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.71820955
# PT2 -0.51507815 0.00000000
# rPT2 -0.42765375 0.00000000
#
# E+PT2 -154.23328770 0.00000000
# E+rPT2 -154.14586330 0.00000000
# ============ =============================
N_det = 229
N_states = 1
N_sop = 68
* State 1
< S^2 > = -2.986289347087001E-018
E = -153.718209552798
Variance = 1.52094130961114
PT norm = 0.452137140760010
PT2 = -0.515078145887558
rPT2 = -0.427653748028205
E+PT2 = -154.233287698686 +/- 0.000000000000000E+000
E+rPT2 = -154.145863300826 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.538212657924
Vee = 149.336764979673
Vecp = 0.000000000000000E+000
T = 153.614891964715
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4353 -154.25145111
-0.4423 -154.28016315
-0.4539 -154.29810226
-0.4624 -154.46562551
-0.4210 -153.61607865
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.212708 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.270155 s ] [ CPU TIME: 1507.880942 s ] <<<<< ..
* Energy of state 1 -153.7304587869089
* S^2 of state 1 -0.3502462497844944E-18
* Saved determinants 459
--------------------------------------------------------------------------------
* Number of unique beta determinants 199
* Number of unique alpha determinants 199
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.212772 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.357747 s ] [ CPU TIME: 1513.790371 s ] <<<<< ..
* Number of generators 459
.. >>>>> [ RES MEM : 3.212772 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.358028 s ] [ CPU TIME: 1513.811228 s ] <<<<< ..
* Number of selectors 459
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7304587869089
.. >>>>> [ RES MEM : 3.212772 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.362060 s ] [ CPU TIME: 1514.095961 s ] <<<<< ..
* Number of generators 459
.. >>>>> [ RES MEM : 3.212772 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 27.362337 s ] [ CPU TIME: 1514.116080 s ] <<<<< ..
* Number of selectors 459
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 459
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1379706311970949E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1659089498 0.884E-01 1.4097269739 0.1587330685 2.0321
383 -154.2291448221 0.227E-02 1.4989839015 0.1934916248 3.0532
452 -154.2299023960 0.00 1.4989861670 0.1938036854 3.4176
========== ================= =========== =============== =============== =================
n_d = 459
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.213154 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.797831 s ] [ CPU TIME: 1750.867149 s ] <<<<< ..
* Number of generators 459
.. >>>>> [ RES MEM : 3.213154 GB ] [ VIRT MEM : 8.653683 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30.798110 s ] [ CPU TIME: 1750.885285 s ] <<<<< ..
* Number of selectors 459
* 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 0.2187577693062023
Summary at N_det = 459
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.73045879
# PT2 -0.49944361 0.00000000
# rPT2 -0.41836327 0.00000000
#
# E+PT2 -154.22990240 0.00000000
# E+rPT2 -154.14882205 0.00000000
# ============ =============================
N_det = 459
N_states = 1
N_sop = 133
* State 1
< S^2 > = -3.502462497844944E-019
E = -153.730458786909
Variance = 1.49898616703979
PT norm = 0.440231399852368
PT2 = -0.499443609100943
rPT2 = -0.418363266257562
E+PT2 = -154.229902396010 +/- 0.000000000000000E+000
E+rPT2 = -154.148822053166 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.567703408037
Vee = 149.326733108310
Vecp = 0.000000000000000E+000
T = 153.642165352081
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4277 -154.28205877
-0.4353 -154.26895974
-0.4423 -154.27808474
-0.4539 -154.29056728
-0.4624 -154.41212867
-0.4210 -153.89518528
=========== ===================
Diagonalization of H using Lapack
.. >>>>> [ RES MEM : 3.708134 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.424429 s ] [ CPU TIME: 1791.899424 s ] <<<<< ..
* Energy of state 1 -153.7462396043663
* S^2 of state 1 0.5611129790754976E-17
* Saved determinants 924
--------------------------------------------------------------------------------
* Number of unique beta determinants 365
* Number of unique alpha determinants 365
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.708282 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.515718 s ] [ CPU TIME: 1797.875033 s ] <<<<< ..
* Number of generators 922
.. >>>>> [ RES MEM : 3.708282 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.516007 s ] [ CPU TIME: 1797.896673 s ] <<<<< ..
* Number of selectors 922
* Number of comb teeth 1
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7462396043663
.. >>>>> [ RES MEM : 3.708282 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.520054 s ] [ CPU TIME: 1798.186393 s ] <<<<< ..
* Number of generators 922
.. >>>>> [ RES MEM : 3.708282 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31.520389 s ] [ CPU TIME: 1798.211003 s ] <<<<< ..
* Number of selectors 922
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 922
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1883315645158291E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1493533177 0.979E-01 1.3823156447 0.1416469360 2.6196
479 -154.2249109615 0.184E-02 1.4602870411 0.1820875445 3.6218
644 -154.2252347995 0.159E-02 1.4618872683 0.1820706409 4.6223
816 -154.2256113773 0.137E-02 1.4632073523 0.1821890616 5.6253
912 -154.2257792417 0.00 1.4649394343 0.1820180551 6.0909
========== ================= =========== =============== =============== =================
n_d = 924
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.710682 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.638260 s ] [ CPU TIME: 2222.271091 s ] <<<<< ..
* Number of generators 922
.. >>>>> [ RES MEM : 3.710682 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.638538 s ] [ CPU TIME: 2222.289769 s ] <<<<< ..
* Number of selectors 922
* 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 0.2467917652134637
Summary at N_det = 924
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.74623960
# PT2 -0.47953964 0.00000000
# rPT2 -0.40569570 0.00000000
#
# E+PT2 -154.22577924 0.00000000
# E+rPT2 -154.15193530 0.00000000
# ============ =============================
N_det = 924
N_states = 1
N_sop = 252
* State 1
< S^2 > = 5.611129790754976E-018
E = -153.746239604366
Variance = 1.46493943432954
PT norm = 0.426635740500885
PT2 = -0.479539637298606
rPT2 = -0.405695695798061
E+PT2 = -154.225779241665 +/- 0.000000000000000E+000
E+rPT2 = -154.151935300164 +/- 0.000000000000000E+000
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.525926765349
Vee = 149.271269390654
Vecp = 0.000000000000000E+000
T = 153.640071609592
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4184 -154.25164115
-0.4277 -154.26349784
-0.4353 -154.26277118
-0.4423 -154.26927599
-0.4539 -154.27974363
-0.4624 -154.36561665
-0.4210 -154.11155022
=========== ===================
* Number of unique alpha determinants 639
* Number of unique beta determinants 639
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.711315 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.684797 s ] [ CPU TIME: 2225.359961 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.711315 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.685608 s ] [ CPU TIME: 2225.416501 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.711315 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.686212 s ] [ CPU TIME: 2225.460575 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.711315 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.686489 s ] [ CPU TIME: 2225.480430 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1849
* Number of threads for diagonalization 72
* Memory(Gb) 0.4464432597160339E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7462676692 0.000023 0.114E-01
2 -153.7668821758 0.000007 0.251E-02
3 -153.7673626724 0.000008 0.188E-03
4 -153.7676389539 0.000003 0.838E-04
5 -153.7677106970 0.000000 0.219E-05
6 -153.7677137930 0.000000 0.100E-06
7 -153.7677139198 0.000000 0.257E-08
8 -153.7677139231 0.000000 0.797E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.712494 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.724016 s ] [ CPU TIME: 2228.135135 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.712494 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.724316 s ] [ CPU TIME: 2228.157201 s ] <<<<< ..
* Energy of state 1 -153.7677139230897
* S^2 of state 1 0.1874729322138719E-09
* Saved determinants 1849
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.712593 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.919761 s ] [ CPU TIME: 2240.848307 s ] <<<<< ..
* Number of generators 1847
.. >>>>> [ RES MEM : 3.712593 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.920045 s ] [ CPU TIME: 2240.869404 s ] <<<<< ..
* Number of selectors 1847
* Number of comb teeth 38
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.7677139230897
.. >>>>> [ RES MEM : 3.712593 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.932691 s ] [ CPU TIME: 2241.773118 s ] <<<<< ..
* Number of generators 1847
.. >>>>> [ RES MEM : 3.712593 GB ] [ VIRT MEM : 9.273277 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 37.932971 s ] [ CPU TIME: 2241.793758 s ] <<<<< ..
* Number of selectors 1847
* Number of comb teeth 38
* pt2_n_tasks_max 1
* Number of tasks 1847
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.2885240200906992E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2208449908 0.729E-03 1.4183327991 0.1670554807 3.7299
========== ================= =========== =============== =============== =================
n_d = 1849
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.231598 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.348542 s ] [ CPU TIME: 2541.596214 s ] <<<<< ..
* Number of generators 1847
.. >>>>> [ RES MEM : 3.231598 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.348834 s ] [ CPU TIME: 2541.617514 s ] <<<<< ..
* Number of selectors 1847
* Number of comb teeth 38
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.2847007821498707
Summary at N_det = 1849
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.76771392
# PT2 -0.45269573 0.00011818
# rPT2 -0.38792923 0.00010127
#
# E+PT2 -154.22040965 0.00011818
# E+rPT2 -154.15564316 0.00010127
# ============ =============================
N_det = 1849
N_states = 1
N_sop = 474
* State 1
< S^2 > = 1.874729322138719E-010
E = -153.767713923090
Variance = 1.41643718539873
PT norm = 0.408600559848541
PT2 = -0.452695731461225
rPT2 = -0.387929232426863
E+PT2 = -154.220409654551 +/- 1.181755723881030E-004
E+rPT2 = -154.155643155517 +/- 1.012683705679001E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.508896721873
Vee = 149.219426714417
Vecp = 0.000000000000000E+000
T = 153.653409923629
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.4057 -154.23660387
-0.4184 -154.24227748
-0.4277 -154.25015723
-0.4353 -154.25260661
-0.4423 -154.25802301
-0.4539 -154.26676871
-0.4624 -154.32505455
=========== ===================
* Number of unique alpha determinants 1135
* Number of unique beta determinants 1135
.. >>>>> [ RES MEM : 3.231781 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.403872 s ] [ CPU TIME: 2545.460549 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3701
* Number of threads for diagonalization 72
* Memory(Gb) 0.8385822176933289E-02
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.7677328039 0.000013 0.148E-01
2 -153.7972843769 0.000004 0.813E-02
3 -153.7988446789 0.000004 0.741E-03
4 -153.8002608874 0.000007 0.207E-03
5 -153.8004953957 0.000002 0.147E-04
6 -153.8005145948 0.000000 0.113E-05
7 -153.8005160281 0.000000 0.302E-07
8 -153.8005160667 0.000000 0.109E-08
9 -153.8005160680 0.000000 0.593E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.236839 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.486026 s ] [ CPU TIME: 2551.277586 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.236839 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.486332 s ] [ CPU TIME: 2551.300032 s ] <<<<< ..
* Energy of state 1 -153.8005160680405
* S^2 of state 1 0.1890012973125788E-09
* Saved determinants 3701
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.236893 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.096417 s ] [ CPU TIME: 2579.289904 s ] <<<<< ..
* Number of generators 3699
.. >>>>> [ RES MEM : 3.236893 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.096721 s ] [ CPU TIME: 2579.311525 s ] <<<<< ..
* Number of selectors 3699
* Number of comb teeth 55
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8005160680405
.. >>>>> [ RES MEM : 3.237720 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.109199 s ] [ CPU TIME: 2580.182641 s ] <<<<< ..
* Number of generators 3699
.. >>>>> [ RES MEM : 3.237720 GB ] [ VIRT MEM : 8.833195 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 45.109486 s ] [ CPU TIME: 2580.203158 s ] <<<<< ..
* Number of selectors 3699
* Number of comb teeth 55
* pt2_n_tasks_max 1
* Number of tasks 3699
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4891085524111986E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2109918869 0.274E-03 1.3298830209 0.1455935426 6.9396
========== ================= =========== =============== =============== =================
n_d = 3701
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.257118 GB ] [ VIRT MEM : 8.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.784007 s ] [ CPU TIME: 3104.985213 s ] <<<<< ..
* Number of generators 3699
.. >>>>> [ RES MEM : 3.257118 GB ] [ VIRT MEM : 8.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.784296 s ] [ CPU TIME: 3105.005419 s ] <<<<< ..
* Number of selectors 3699
* Number of comb teeth 55
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.3431943406868645
Summary at N_det = 3701
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.80051607
# PT2 -0.41043730 0.00006625
# rPT2 -0.35827181 0.00005783
#
# E+PT2 -154.21095336 0.00006625
# E+rPT2 -154.15878788 0.00005783
# ============ =============================
N_det = 3701
N_states = 1
N_sop = 902
* State 1
< S^2 > = 1.890012973125788E-010
E = -153.800516068041
Variance = 1.32934783118691
PT norm = 0.381579739497470
PT2 = -0.410437295246635
rPT2 = -0.358271809938620
E+PT2 = -154.210953363287 +/- 6.625122266574733E-005
E+rPT2 = -154.158787877979 +/- 5.783086900239102E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.445615809473
Vee = 149.125094269300
Vecp = 0.000000000000000E+000
T = 153.651659311395
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3879 -154.19677720
-0.4057 -154.20942498
-0.4184 -154.21792383
-0.4277 -154.22566050
-0.4353 -154.23031121
-0.4423 -154.23584388
-0.4539 -154.24385972
=========== ===================
* Number of unique alpha determinants 1911
* Number of unique beta determinants 1911
.. >>>>> [ RES MEM : 3.257771 GB ] [ VIRT MEM : 8.817520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.844136 s ] [ CPU TIME: 3109.081874 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 7403
* Number of threads for diagonalization 72
* Memory(Gb) 0.1558785140514374E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8005447621 0.000019 0.191E-01
2 -153.8437008115 0.000008 0.875E-02
3 -153.8458977449 0.000018 0.101E-02
4 -153.8474829731 0.000007 0.178E-03
5 -153.8477374332 0.000001 0.139E-04
6 -153.8477593051 0.000000 0.119E-05
7 -153.8477611036 0.000000 0.300E-07
8 -153.8477611493 0.000000 0.772E-09
9 -153.8477611504 0.000000 0.396E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.262611 GB ] [ VIRT MEM : 8.816109 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.980843 s ] [ CPU TIME: 3118.698093 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.259392 GB ] [ VIRT MEM : 8.808296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 52.981687 s ] [ CPU TIME: 3118.758500 s ] <<<<< ..
* Energy of state 1 -153.8477611504268
* S^2 of state 1 0.1712191520701091E-09
* Saved determinants 7403
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.259392 GB ] [ VIRT MEM : 8.808296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.219255 s ] [ CPU TIME: 3130.494220 s ] <<<<< ..
* Number of generators 7392
.. >>>>> [ RES MEM : 3.259392 GB ] [ VIRT MEM : 8.808296 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.219618 s ] [ CPU TIME: 3130.519313 s ] <<<<< ..
* Number of selectors 7392
* Number of comb teeth 75
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8477611504268
.. >>>>> [ RES MEM : 3.257000 GB ] [ VIRT MEM : 8.807053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.231402 s ] [ CPU TIME: 3131.354821 s ] <<<<< ..
* Number of generators 7392
.. >>>>> [ RES MEM : 3.257000 GB ] [ VIRT MEM : 8.807053 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 53.231721 s ] [ CPU TIME: 3131.377582 s ] <<<<< ..
* Number of selectors 7392
* Number of comb teeth 75
* pt2_n_tasks_max 1
* Number of tasks 7392
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.8900543987751007E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1994129880 0.713E-03 1.1993336137 0.1182044928 14.0432
40 -154.1995928742 0.970E-04 1.2004937069 0.1182331783 15.1034
========== ================= =========== =============== =============== =================
n_d = 7403
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.282459 GB ] [ VIRT MEM : 8.824150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.073687 s ] [ CPU TIME: 4245.816670 s ] <<<<< ..
* Number of generators 7392
.. >>>>> [ RES MEM : 3.282459 GB ] [ VIRT MEM : 8.824150 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.073990 s ] [ CPU TIME: 4245.839060 s ] <<<<< ..
* Number of selectors 7392
* Number of comb teeth 75
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.4269991240496497
Summary at N_det = 7403
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.84776115
# PT2 -0.35181068 0.00009690
# rPT2 -0.31461356 0.00008666
#
# E+PT2 -154.19957183 0.00009690
# E+rPT2 -154.16237471 0.00008666
# ============ =============================
N_det = 7403
N_states = 1
N_sop = 1674
* State 1
< S^2 > = 1.712191520701091E-010
E = -153.847761150427
Variance = 1.20033931256450
PT norm = 0.343847545688641
PT2 = -0.351810675761108
rPT2 = -0.314613557833918
E+PT2 = -154.199571826188 +/- 9.690217478529759E-005
E+rPT2 = -154.162374708261 +/- 8.665665959423091E-005
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.308303433317
Vee = 148.948986994520
Vecp = 0.000000000000000E+000
T = 153.643209127633
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3583 -154.18822241
-0.3879 -154.19114601
-0.4057 -154.19737409
-0.4184 -154.20292602
-0.4277 -154.20827951
-0.4353 -154.21220716
-0.4423 -154.21651586
=========== ===================
* Number of unique alpha determinants 3255
* Number of unique beta determinants 3255
.. >>>>> [ RES MEM : 3.284893 GB ] [ VIRT MEM : 8.822575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.167999 s ] [ CPU TIME: 4252.427511 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 14812
* Number of threads for diagonalization 72
* Memory(Gb) 0.2938407659530640E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.8477702148 0.000006 0.238E-01
2 -153.9060846442 0.000003 0.481E-02
3 -153.9076559439 0.000003 0.535E-03
4 -153.9083305896 0.000002 0.840E-04
5 -153.9084609303 0.000000 0.456E-05
6 -153.9084687592 0.000000 0.396E-06
7 -153.9084693904 0.000000 0.143E-07
8 -153.9084694137 0.000000 0.423E-09
9 -153.9084694143 0.000000 0.226E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.303349 GB ] [ VIRT MEM : 8.839142 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.639305 s ] [ CPU TIME: 4285.801907 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.296768 GB ] [ VIRT MEM : 8.829201 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 69.640593 s ] [ CPU TIME: 4285.893303 s ] <<<<< ..
* Energy of state 1 -153.9084694143443
* S^2 of state 1 0.1636323080666989E-09
* Saved determinants 14812
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.290421 GB ] [ VIRT MEM : 8.822575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.619782 s ] [ CPU TIME: 4315.226649 s ] <<<<< ..
* Number of generators 14798
.. >>>>> [ RES MEM : 3.290421 GB ] [ VIRT MEM : 8.822575 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.620109 s ] [ CPU TIME: 4315.250408 s ] <<<<< ..
* Number of selectors 14798
* Number of comb teeth 93
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9084694143443
.. >>>>> [ RES MEM : 3.291618 GB ] [ VIRT MEM : 8.826485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.632402 s ] [ CPU TIME: 4316.119407 s ] <<<<< ..
* Number of generators 14798
.. >>>>> [ RES MEM : 3.291618 GB ] [ VIRT MEM : 8.826485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70.632730 s ] [ CPU TIME: 4316.142997 s ] <<<<< ..
* Number of selectors 14798
* Number of comb teeth 93
* pt2_n_tasks_max 2
* Number of tasks 15190
* Number of fragmented tasks 392
* Number of threads for PT2 72
* Memory (Gb) 0.1692852879315615
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1929524770 0.449E-03 1.0431094912 0.0885236307 14.2693
20 -154.1927463309 0.242E-03 1.0424526500 0.0884571121 15.4109
========== ================= =========== =============== =============== =================
n_d = 14812
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.503021 GB ] [ VIRT MEM : 9.022133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.502996 s ] [ CPU TIME: 5441.008832 s ] <<<<< ..
* Number of generators 14798
.. >>>>> [ RES MEM : 3.503021 GB ] [ VIRT MEM : 9.022133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 86.503304 s ] [ CPU TIME: 5441.031545 s ] <<<<< ..
* Number of selectors 14798
* Number of comb teeth 93
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.5305374453964110
Summary at N_det = 14812
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.90846941
# PT2 -0.28428260 0.00022977
# rPT2 -0.26117944 0.00021110
#
# E+PT2 -154.19275201 0.00022977
# E+rPT2 -154.16964885 0.00021110
# ============ =============================
N_det = 14812
N_states = 1
N_sop = 3168
* State 1
< S^2 > = 1.636323080666989E-010
E = -153.908469414344
Variance = 1.04248863184959
PT norm = 0.297417278597827
PT2 = -0.284282598930952
rPT2 = -0.261179439434333
E+PT2 = -154.192752013275 +/- 2.297746682055596E-004
E+rPT2 = -154.169648853779 +/- 2.111012748012549E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.220628331693
Vee = 148.785489570698
Vecp = 0.000000000000000E+000
T = 153.658323185914
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3146 -154.20520399
-0.3583 -154.19871091
-0.3879 -154.19747859
-0.4057 -154.19948669
-0.4184 -154.20203777
-0.4277 -154.20488864
-0.4353 -154.20720741
=========== ===================
* Number of unique alpha determinants 5688
* Number of unique beta determinants 5688
.. >>>>> [ RES MEM : 3.504925 GB ] [ VIRT MEM : 9.022133 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 87.186372 s ] [ CPU TIME: 5465.789615 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 29627
* Number of threads for diagonalization 72
* Memory(Gb) 0.5621923878788948E-01
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9084712556 0.000001 0.235E-01
2 -153.9736771340 0.000002 0.239E-02
3 -153.9747085870 0.000003 0.240E-03
4 -153.9749947423 0.000001 0.284E-04
5 -153.9750425534 0.000001 0.136E-05
6 -153.9750446439 0.000000 0.103E-06
7 -153.9750447956 0.000000 0.500E-08
8 -153.9750448040 0.000000 0.207E-09
9 -153.9750448044 0.000000 0.115E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.540695 GB ] [ VIRT MEM : 9.059925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.180523 s ] [ CPU TIME: 5537.188005 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.527454 GB ] [ VIRT MEM : 9.039623 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.182582 s ] [ CPU TIME: 5537.336136 s ] <<<<< ..
* Energy of state 1 -153.9750448043540
* S^2 of state 1 0.5496492009609122E-10
* Saved determinants 29627
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.523655 GB ] [ VIRT MEM : 9.028713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.729511 s ] [ CPU TIME: 5562.599477 s ] <<<<< ..
* Number of generators 29604
.. >>>>> [ RES MEM : 3.523655 GB ] [ VIRT MEM : 9.028713 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.729894 s ] [ CPU TIME: 5562.627253 s ] <<<<< ..
* Number of selectors 29604
* Number of comb teeth 100
* pt2_n_tasks_max 3
* PT2 Energy denominator -153.9750448043540
.. >>>>> [ RES MEM : 3.525291 GB ] [ VIRT MEM : 9.032261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.744487 s ] [ CPU TIME: 5563.674834 s ] <<<<< ..
* Number of generators 29604
.. >>>>> [ RES MEM : 3.525291 GB ] [ VIRT MEM : 9.032261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 88.744852 s ] [ CPU TIME: 5563.701389 s ] <<<<< ..
* Number of selectors 29604
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 30796
* Number of fragmented tasks 596
* Number of threads for PT2 72
* Memory (Gb) 0.3297747711837292
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1906033958 0.625E-03 0.8561501861 0.0618378542 19.3647
19 -154.1912385656 0.280E-03 0.8592927156 0.0619547307 21.2225
20 -154.1913723441 0.254E-03 0.8601097515 0.0619731689 23.9767
========== ================= =========== =============== =============== =================
n_d = 29627
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.831509 GB ] [ VIRT MEM : 9.298454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.195834 s ] [ CPU TIME: 7303.245202 s ] <<<<< ..
* Number of generators 29604
.. >>>>> [ RES MEM : 3.831509 GB ] [ VIRT MEM : 9.298454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.196146 s ] [ CPU TIME: 7303.269603 s ] <<<<< ..
* Number of selectors 29604
* 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 0.6398054146348063
Summary at N_det = 29627
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -153.97504480
# PT2 -0.21626140 0.00021648
# rPT2 -0.20364674 0.00020385
#
# E+PT2 -154.19130620 0.00021648
# E+rPT2 -154.17869155 0.00020385
# ============ =============================
N_det = 29627
N_states = 1
N_sop = 6096
* State 1
< S^2 > = 5.496492009609122E-011
E = -153.975044804354
Variance = 0.860109592956726
PT norm = 0.248885107245877
PT2 = -0.216261395117118
rPT2 = -0.203646742706843
E+PT2 = -154.191306199471 +/- 2.164809255841761E-004
E+rPT2 = -154.178691547061 +/- 2.038534678346308E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.209800069499
Vee = 148.666797832908
Vecp = 0.000000000000000E+000
T = 153.699611271500
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2612 -154.21069969
-0.3146 -154.20847555
-0.3583 -154.20448156
-0.3879 -154.20280294
-0.4057 -154.20326658
-0.4184 -154.20437451
-0.4277 -154.20585433
=========== ===================
* Number of unique alpha determinants 10354
* Number of unique beta determinants 10354
.. >>>>> [ RES MEM : 3.835354 GB ] [ VIRT MEM : 9.298454 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 113.675085 s ] [ CPU TIME: 7337.193496 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 59255
* Number of threads for diagonalization 72
* Memory(Gb) 0.1092960797250271
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -153.9750491352 0.000002 0.212E-01
2 -154.0396771888 0.000002 0.147E-02
3 -154.0404932519 0.000000 0.126E-03
4 -154.0406491766 0.000000 0.896E-05
5 -154.0406652112 0.000000 0.500E-06
6 -154.0406659900 0.000000 0.391E-07
7 -154.0406660572 0.000000 0.194E-08
8 -154.0406660608 0.000000 0.730E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 3.878292 GB ] [ VIRT MEM : 9.372910 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.676483 s ] [ CPU TIME: 7552.751715 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.854504 GB ] [ VIRT MEM : 9.332375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116.680084 s ] [ CPU TIME: 7553.011123 s ] <<<<< ..
* Energy of state 1 -154.0406660608173
* S^2 of state 1 0.7655145517226921E-10
* Saved determinants 59255
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 3.831940 GB ] [ VIRT MEM : 9.305515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.541423 s ] [ CPU TIME: 7590.136267 s ] <<<<< ..
* Number of generators 59189
.. >>>>> [ RES MEM : 3.831940 GB ] [ VIRT MEM : 9.305515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.541873 s ] [ CPU TIME: 7590.169012 s ] <<<<< ..
* Number of selectors 59189
* Number of comb teeth 100
* pt2_n_tasks_max 6
* PT2 Energy denominator -154.0406660608173
.. >>>>> [ RES MEM : 3.833195 GB ] [ VIRT MEM : 9.305515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.560621 s ] [ CPU TIME: 7591.514196 s ] <<<<< ..
* Number of generators 59189
.. >>>>> [ RES MEM : 3.833195 GB ] [ VIRT MEM : 9.305515 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 117.561034 s ] [ CPU TIME: 7591.544965 s ] <<<<< ..
* Number of selectors 59189
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 75084
* Number of fragmented tasks 12723
* Number of threads for PT2 72
* Memory (Gb) 0.6507677586004138
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1952140237 0.486E-04 0.6793305372 0.0399892304 20.2322
12 -154.1937745557 0.552E-03 0.6728695897 0.0396325628 22.7657
13 -154.1937420985 0.508E-03 0.6727791320 0.0396304489 24.0492
========== ================= =========== =============== =============== =================
n_d = 59255
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.359093 GB ] [ VIRT MEM : 9.759430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.856659 s ] [ CPU TIME: 9320.596928 s ] <<<<< ..
* Number of generators 59189
.. >>>>> [ RES MEM : 4.359093 GB ] [ VIRT MEM : 9.759430 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141.857078 s ] [ CPU TIME: 9320.627512 s ] <<<<< ..
* Number of selectors 59189
* Number of comb teeth 100
* pt2_n_tasks_max 6
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.7437485809409564
Summary at N_det = 59255
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.04066606
# PT2 -0.15307604 0.00050752
# rPT2 -0.14724082 0.00048817
#
# E+PT2 -154.19374210 0.00050752
# E+rPT2 -154.18790688 0.00048817
# ============ =============================
N_det = 59255
N_states = 1
N_sop = 11807
* State 1
< S^2 > = 7.655145517226921E-011
E = -154.040666060817
Variance = 0.672779131978072
PT norm = 0.199073978546979
PT2 = -0.153076037646437
rPT2 = -0.147240817930370
E+PT2 = -154.193742098464 +/- 5.075154055769233E-004
E+rPT2 = -154.187906878748 +/- 4.881690470850061E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.273905652525
Vee = 148.602387858159
Vecp = 0.000000000000000E+000
T = 153.762505572811
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2036 -154.21196238
-0.2612 -154.21144044
-0.3146 -154.21012566
-0.3583 -154.20761633
-0.3879 -154.20621570
-0.4057 -154.20617246
-0.4184 -154.20664887
=========== ===================
* Number of unique beta determinants 19715
* Number of unique alpha determinants 19715
.. >>>>> [ RES MEM : 4.354015 GB ] [ VIRT MEM : 9.751892 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 143.388720 s ] [ CPU TIME: 9430.246984 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 118512
* Number of threads for diagonalization 72
* Memory(Gb) 0.2155367583036423
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0406662062 0.000000 0.145E-01
2 -154.0883694740 0.000001 0.560E-03
3 -154.0888092861 0.000000 0.609E-04
4 -154.0888767587 0.000000 0.214E-05
5 -154.0888806857 0.000000 0.181E-06
6 -154.0888809813 0.000000 0.113E-07
7 -154.0888810012 0.000000 0.668E-09
8 -154.0888810026 0.000000 0.369E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 4.454082 GB ] [ VIRT MEM : 9.899334 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.722356 s ] [ CPU TIME: 10240.888724 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.406559 GB ] [ VIRT MEM : 9.819248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 154.728706 s ] [ CPU TIME: 10241.345653 s ] <<<<< ..
* Energy of state 1 -154.0888810025543
* S^2 of state 1 0.1050841605607709E-10
* Saved determinants 118512
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 4.358585 GB ] [ VIRT MEM : 9.766022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.448848 s ] [ CPU TIME: 10303.085553 s ] <<<<< ..
* Number of generators 118288
.. >>>>> [ RES MEM : 4.358585 GB ] [ VIRT MEM : 9.766022 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.449412 s ] [ CPU TIME: 10303.125571 s ] <<<<< ..
* Number of selectors 118288
* Number of comb teeth 100
* pt2_n_tasks_max 12
* PT2 Energy denominator -154.0888810025543
.. >>>>> [ RES MEM : 4.368225 GB ] [ VIRT MEM : 9.774178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.495220 s ] [ CPU TIME: 10306.323256 s ] <<<<< ..
* Number of generators 118288
.. >>>>> [ RES MEM : 4.368225 GB ] [ VIRT MEM : 9.774178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 156.495783 s ] [ CPU TIME: 10306.362993 s ] <<<<< ..
* Number of selectors 118288
* Number of comb teeth 100
* pt2_n_tasks_max 12
* Number of tasks 165405
* Number of fragmented tasks 18829
* Number of threads for PT2 72
* Memory (Gb) 1.292762613892555
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1964220124 0.215E-02 0.5154152569 0.0251708884 19.8279
5 -154.1970523860 0.120E-02 0.5212752517 0.0252305866 21.3412
6 -154.1975350974 0.108E-02 0.5239587930 0.0253128142 28.8889
8 -154.1981046574 0.887E-03 0.5274435669 0.0254127222 34.8059
10 -154.1983130074 0.626E-03 0.5268710029 0.0255129570 36.8401
12 -154.1985972593 0.563E-03 0.5289191727 0.0255503314 39.8154
14 -154.1984174678 0.486E-03 0.5282876062 0.0254984633 42.7163
15 -154.1985628260 0.475E-03 0.5285971878 0.0255443513 48.0479
19 -154.1984895066 0.393E-03 0.5284155160 0.0255202782 50.6569
20 -154.1985171431 0.374E-03 0.5285961701 0.0255226854 51.9299
21 -154.1985057653 0.356E-03 0.5287412015 0.0255152395 53.0865
22 -154.1986238075 0.359E-03 0.5294773532 0.0255411094 54.4534
23 -154.1985741821 0.347E-03 0.5293814261 0.0255241875 55.9925
24 -154.1984914162 0.342E-03 0.5289316350 0.0255072370 57.3181
25 -154.1986080395 0.328E-03 0.5297120548 0.0255283634 59.0609
26 -154.1985532743 0.319E-03 0.5297215075 0.0255080074 60.4629
27 -154.1986886664 0.336E-03 0.5305841563 0.0255312042 66.4135
28 -154.1987380106 0.328E-03 0.5310412648 0.0255333962 68.7309
30 -154.1989717675 0.347E-03 0.5318771652 0.0255928495 69.7584
32 -154.1988727986 0.356E-03 0.5313680996 0.0255707710 73.0709
33 -154.1989393322 0.352E-03 0.5316613062 0.0255863809 74.5419
34 -154.1989339960 0.341E-03 0.5317910013 0.0255797559 76.6829
35 -154.1989305096 0.331E-03 0.5319631042 0.0255740360 77.7339
37 -154.1991101575 0.333E-03 0.5332363773 0.0255992250 80.1189
38 -154.1991575234 0.328E-03 0.5336345270 0.0256039322 82.0099
39 -154.1992141896 0.324E-03 0.5339490268 0.0256150307 83.3139
41 -154.1992993714 0.295E-03 0.5341375964 0.0256420298 86.2329
42 -154.1993096722 0.288E-03 0.5342561117 0.0256433634 89.5039
43 -154.1993014889 0.281E-03 0.5343355218 0.0256392835 91.9509
47 -154.1993243018 0.250E-03 0.5346333684 0.0256395195 99.2534
51 -154.1994069220 0.242E-03 0.5351629489 0.0256576531 101.3370
53 -154.1994336654 0.218E-03 0.5350785230 0.0256715640 103.1690
54 -154.1994743468 0.218E-03 0.5353998194 0.0256757693 105.2903
56 -154.1993998983 0.226E-03 0.5347746443 0.0256702622 107.3691
58 -154.1994180965 0.231E-03 0.5348613479 0.0256730961 108.8110
60 -154.1994567028 0.237E-03 0.5351318060 0.0256778160 113.2423
========== ================= =========== =============== =============== =================
n_d = 118512
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.435280 GB ] [ VIRT MEM : 10.688026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.234834 s ] [ CPU TIME: 18415.220977 s ] <<<<< ..
* Number of generators 118288
.. >>>>> [ RES MEM : 5.435280 GB ] [ VIRT MEM : 10.688026 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 270.235389 s ] [ CPU TIME: 18415.261132 s ] <<<<< ..
* Number of selectors 118288
* Number of comb teeth 100
* pt2_n_tasks_max 12
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8152277314987051
Summary at N_det = 118512
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.08888100
# PT2 -0.11055537 0.00023677
# rPT2 -0.10778830 0.00023084
#
# E+PT2 -154.19943637 0.00023677
# E+rPT2 -154.19666930 0.00023084
# ============ =============================
N_det = 118512
N_states = 1
N_sop = 23157
* State 1
< S^2 > = 1.050841605607709E-011
E = -154.088881002554
Variance = 0.535138413324409
PT norm = 0.160222688895480
PT2 = -0.110555365499820
rPT2 = -0.107788298666405
E+PT2 = -154.199436368054 +/- 2.367662903641436E-004
E+rPT2 = -154.196669301221 +/- 2.308403170169848E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.320882402318
Vee = 148.566346843074
Vecp = 0.000000000000000E+000
T = 153.797308395953
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1472 -154.22060913
-0.2036 -154.21617627
-0.2612 -154.21448237
-0.3146 -154.21297078
-0.3583 -154.21090009
-0.3879 -154.20961038
-0.4057 -154.20932265
=========== ===================
* Number of unique beta determinants 40022
* Number of unique alpha determinants 40022
.. >>>>> [ RES MEM : 5.443459 GB ] [ VIRT MEM : 10.692444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 275.076672 s ] [ CPU TIME: 18722.401079 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 237036
* Number of threads for diagonalization 72
* Memory(Gb) 0.4327137134969234
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.0888812823 0.000000 0.684E-02
2 -154.1113553813 0.000001 0.443E-03
3 -154.1117530679 0.000000 0.405E-04
4 -154.1118589406 0.000000 0.140E-04
5 -154.1118842020 0.000000 0.839E-06
6 -154.1118858836 0.000000 0.784E-07
7 -154.1118860185 0.000000 0.522E-08
8 -154.1118860286 0.000000 0.280E-09
9 -154.1118860292 0.000000 0.152E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 5.709988 GB ] [ VIRT MEM : 10.986828 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.752024 s ] [ CPU TIME: 21262.650381 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.604057 GB ] [ VIRT MEM : 10.827152 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 310.780411 s ] [ CPU TIME: 21264.690034 s ] <<<<< ..
* Energy of state 1 -154.1118860292028
* S^2 of state 1 0.4224770619885583E-10
* Saved determinants 237036
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.499973 GB ] [ VIRT MEM : 10.720703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.922927 s ] [ CPU TIME: 21346.778608 s ] <<<<< ..
* Number of generators 235303
.. >>>>> [ RES MEM : 5.499973 GB ] [ VIRT MEM : 10.720703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.923782 s ] [ CPU TIME: 21346.839734 s ] <<<<< ..
* Number of selectors 235303
* Number of comb teeth 100
* pt2_n_tasks_max 24
* PT2 Energy denominator -154.1118860292028
.. >>>>> [ RES MEM : 5.521049 GB ] [ VIRT MEM : 10.741970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 314.024758 s ] [ CPU TIME: 21353.990364 s ] <<<<< ..
* Number of generators 235303
.. >>>>> [ RES MEM : 5.521049 GB ] [ VIRT MEM : 10.741970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 314.025577 s ] [ CPU TIME: 21354.048596 s ] <<<<< ..
* Number of selectors 235303
* Number of comb teeth 100
* pt2_n_tasks_max 24
* Number of tasks 327613
* Number of fragmented tasks 22990
* Number of threads for PT2 72
* Memory (Gb) 2.576828318871557
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2023686347 0.153E-02 0.4668291335 0.0193655027 35.8666
4 -154.2024959480 0.104E-02 0.4651133891 0.0194566440 38.4200
5 -154.2022080113 0.845E-03 0.4620091501 0.0194591376 39.9776
6 -154.2029652411 0.105E-02 0.4672888181 0.0195625410 48.4227
8 -154.2033267427 0.886E-03 0.4707294628 0.0195728279 55.3015
9 -154.2041617562 0.116E-02 0.4757410948 0.0197252924 59.1756
10 -154.2045530505 0.116E-02 0.4771400638 0.0198240866 61.0072
11 -154.2043386369 0.107E-02 0.4766062851 0.0197617098 63.6800
13 -154.2045902470 0.910E-03 0.4781823788 0.0197979157 68.2346
14 -154.2043943717 0.865E-03 0.4770476483 0.0197588708 74.7336
15 -154.2045917270 0.845E-03 0.4781062678 0.0197988859 76.3825
17 -154.2047363326 0.782E-03 0.4790509820 0.0198186181 78.7947
19 -154.2046494643 0.665E-03 0.4784041873 0.0198075162 82.1605
20 -154.2044897498 0.651E-03 0.4775510395 0.0197772309 91.1893
22 -154.2043873789 0.595E-03 0.4767144384 0.0197676256 94.9476
23 -154.2044859057 0.577E-03 0.4778774045 0.0197661031 98.7238
24 -154.2045327269 0.554E-03 0.4783908272 0.0197666865 100.0856
26 -154.2045531466 0.499E-03 0.4785326810 0.0197695959 103.2752
27 -154.2045158021 0.482E-03 0.4783971966 0.0197618983 105.4946
28 -154.2046562533 0.485E-03 0.4793203044 0.0197831830 106.7796
29 -154.2046360723 0.469E-03 0.4790010648 0.0197852777 110.5378
30 -154.2045209520 0.467E-03 0.4783432644 0.0197644503 117.9507
31 -154.2045714352 0.455E-03 0.4788654410 0.0197656591 119.9803
33 -154.2046131886 0.441E-03 0.4788731887 0.0197826073 122.1177
34 -154.2045106548 0.440E-03 0.4782087510 0.0197657027 123.8886
35 -154.2045020863 0.428E-03 0.4779909453 0.0197680474 126.2385
36 -154.2044857881 0.416E-03 0.4780253137 0.0197603933 128.7482
37 -154.2045036483 0.421E-03 0.4779966859 0.0197691560 133.0226
40 -154.2044566262 0.405E-03 0.4778615692 0.0197629635 139.3836
41 -154.2044280832 0.396E-03 0.4778665446 0.0197526201 141.9481
42 -154.2044385822 0.386E-03 0.4778905829 0.0197567591 151.8945
47 -154.2045663312 0.319E-03 0.4789029155 0.0197761837 161.0575
50 -154.2043755871 0.322E-03 0.4776024938 0.0197507094 163.1596
51 -154.2043895779 0.315E-03 0.4777449014 0.0197506604 164.8496
52 -154.2044199566 0.311E-03 0.4778964152 0.0197556821 166.5951
54 -154.2043848434 0.301E-03 0.4775570988 0.0197530098 172.2076
58 -154.2044035036 0.278E-03 0.4776348733 0.0197578295 176.1200
60 -154.2044353355 0.270E-03 0.4779431849 0.0197592558 179.4086
62 -154.2044298694 0.270E-03 0.4779364608 0.0197577284 185.0521
64 -154.2044753219 0.267E-03 0.4782354572 0.0197661456 186.0696
65 -154.2045043636 0.264E-03 0.4785245983 0.0197686644 187.7866
70 -154.2043837574 0.250E-03 0.4777967272 0.0197505678 194.4626
73 -154.2044102045 0.242E-03 0.4781995970 0.0197476312 199.5356
74 -154.2044238391 0.239E-03 0.4782689496 0.0197505053 206.1596
79 -154.2043437287 0.225E-03 0.4777988861 0.0197357393 209.2510
80 -154.2043286163 0.222E-03 0.4776187547 0.0197353481 211.1751
82 -154.2042413086 0.226E-03 0.4771074770 0.0197195019 212.5596
84 -154.2042188900 0.223E-03 0.4768882313 0.0197190565 216.4196
85 -154.2041932883 0.222E-03 0.4767051827 0.0197151334 219.0516
87 -154.2042134146 0.216E-03 0.4767878914 0.0197186862 221.7016
91 -154.2041334893 0.218E-03 0.4761881244 0.0197081486 229.4404
92 -154.2041030089 0.218E-03 0.4759242352 0.0197057621 231.7606
96 -154.2040850213 0.215E-03 0.4758095241 0.0197033092 234.9344
98 -154.2041081142 0.211E-03 0.4758764102 0.0197104987 240.9516
103 -154.2040339106 0.196E-03 0.4753824915 0.0197004719 246.1816
104 -154.2040354247 0.194E-03 0.4754873389 0.0196982769 253.5656
113 -154.2040607318 0.183E-03 0.4754626965 0.0197083198 255.0266
114 -154.2040881680 0.184E-03 0.4755656596 0.0197156165 261.2566
117 -154.2041614240 0.177E-03 0.4760317010 0.0197267433 263.7000
120 -154.2041328547 0.174E-03 0.4758048005 0.0197230786 267.2925
121 -154.2041343003 0.172E-03 0.4758128870 0.0197234913 270.4742
122 -154.2041196087 0.171E-03 0.4757545388 0.0197200875 273.7385
========== ================= =========== =============== =============== =================
n_d = 237036
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.387405 GB ] [ VIRT MEM : 11.281796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 589.295362 s ] [ CPU TIME: 41004.556166 s ] <<<<< ..
* Number of generators 235303
.. >>>>> [ RES MEM : 6.387405 GB ] [ VIRT MEM : 11.281796 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 589.296294 s ] [ CPU TIME: 41004.622750 s ] <<<<< ..
* Number of selectors 235303
* Number of comb teeth 100
* pt2_n_tasks_max 24
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8464307471820188
Summary at N_det = 237036
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.11188603
# PT2 -0.09224115 0.00017026
# rPT2 -0.09045711 0.00016697
#
# E+PT2 -154.20412718 0.00017026
# E+rPT2 -154.20234314 0.00016697
# ============ =============================
N_det = 237036
N_states = 1
N_sop = 42092
* State 1
< S^2 > = 4.224770619885583E-011
E = -154.111886029203
Variance = 0.475782700857800
PT norm = 0.140436758465210
PT2 = -9.224114979954937E-002
rPT2 = -9.045711095491393E-002
E+PT2 = -154.204127179002 +/- 1.702648643330702E-004
E+rPT2 = -154.202343140158 +/- 1.669717664856682E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.317617520623
Vee = 148.527676533416
Vecp = 0.000000000000000E+000
T = 153.809708797268
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1078 -154.23195675
-0.1472 -154.22428214
-0.2036 -154.21945492
-0.2612 -154.21728377
-0.3146 -154.21561761
-0.3583 -154.21370831
-0.3879 -154.21247320
=========== ===================
* Number of unique beta determinants 74944
* Number of unique alpha determinants 74944
.. >>>>> [ RES MEM : 6.184204 GB ] [ VIRT MEM : 11.076572 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 597.790246 s ] [ CPU TIME: 41614.065543 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 474117
* Number of threads for diagonalization 72
* Memory(Gb) 0.8502963371574879
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1118860521 0.000000 0.251E-02
2 -154.1201256177 0.000000 0.104E-02
3 -154.1207980897 0.000000 0.202E-03
4 -154.1215045911 0.000001 0.196E-03
5 -154.1218724562 0.000000 0.369E-04
6 -154.1219570507 0.000000 0.604E-05
7 -154.1219704329 0.000000 0.616E-06
8 -154.1219715767 0.000000 0.325E-07
9 -154.1219716427 0.000000 0.173E-08
10 -154.1219716462 0.000000 0.105E-09
11 -154.1219716464 0.000000 0.854E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.453476 GB ] [ VIRT MEM : 11.409382 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 684.832759 s ] [ CPU TIME: 47735.568563 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.987370 GB ] [ VIRT MEM : 10.878120 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 684.927676 s ] [ CPU TIME: 47742.383989 s ] <<<<< ..
* Energy of state 1 -154.1219716463713
* S^2 of state 1 0.3061147824761749E-10
* Saved determinants 474117
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.990826 GB ] [ VIRT MEM : 10.881664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 691.611236 s ] [ CPU TIME: 47863.994219 s ] <<<<< ..
* Number of generators 468789
.. >>>>> [ RES MEM : 5.990826 GB ] [ VIRT MEM : 10.881664 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 691.612590 s ] [ CPU TIME: 47864.089968 s ] <<<<< ..
* Number of selectors 468789
* Number of comb teeth 100
* pt2_n_tasks_max 47
* PT2 Energy denominator -154.1219716463713
.. >>>>> [ RES MEM : 6.048187 GB ] [ VIRT MEM : 10.938244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 691.840658 s ] [ CPU TIME: 47880.385021 s ] <<<<< ..
* Number of generators 468789
.. >>>>> [ RES MEM : 6.048187 GB ] [ VIRT MEM : 10.938244 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 691.841976 s ] [ CPU TIME: 47880.481251 s ] <<<<< ..
* Number of selectors 468789
* Number of comb teeth 100
* pt2_n_tasks_max 47
* Number of tasks 656436
* Number of fragmented tasks 26976
* Number of threads for PT2 72
* Memory (Gb) 5.145264729969203
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2116267505 0.242E-02 0.4725238646 0.0186552404 59.2844
4 -154.2103258405 0.215E-02 0.4650763405 0.0184005631 77.4314
6 -154.2107207302 0.157E-02 0.4642761144 0.0185900716 83.3384
7 -154.2108631511 0.132E-02 0.4645193557 0.0186435630 97.9944
10 -154.2099510414 0.971E-03 0.4579985060 0.0185278792 104.6586
11 -154.2099242309 0.876E-03 0.4572683024 0.0185453529 110.4814
12 -154.2100493020 0.817E-03 0.4575605568 0.0185912112 114.0307
14 -154.2101056145 0.705E-03 0.4586787585 0.0185660886 117.5884
15 -154.2101351394 0.656E-03 0.4588925277 0.0185667901 125.2376
17 -154.2098851259 0.574E-03 0.4576751567 0.0185098048 133.0680
18 -154.2100317416 0.561E-03 0.4589724529 0.0185166789 137.8887
19 -154.2102126438 0.561E-03 0.4605698462 0.0185273718 142.4449
20 -154.2103609710 0.553E-03 0.4613681210 0.0185570449 150.2065
23 -154.2104578905 0.471E-03 0.4628225642 0.0185395471 156.2774
24 -154.2104425461 0.451E-03 0.4624559926 0.0185457227 158.9154
26 -154.2105575831 0.424E-03 0.4631446788 0.0185636173 162.5847
27 -154.2105006493 0.411E-03 0.4633778201 0.0185353203 170.5688
28 -154.2106806488 0.436E-03 0.4647250131 0.0185603663 180.3384
29 -154.2108734503 0.454E-03 0.4657131395 0.0185991199 182.4010
31 -154.2107272008 0.436E-03 0.4648825328 0.0185711070 193.2064
32 -154.2107337375 0.422E-03 0.4650414531 0.0185679767 203.7764
35 -154.2109051182 0.400E-03 0.4659781681 0.0185972500 210.0665
36 -154.2108374207 0.395E-03 0.4656633271 0.0185824149 212.6134
37 -154.2109468531 0.400E-03 0.4662818995 0.0186028325 217.0894
40 -154.2110869393 0.362E-03 0.4667450652 0.0186378290 225.4205
41 -154.2111238655 0.355E-03 0.4671145426 0.0186387591 229.7496
42 -154.2110783016 0.349E-03 0.4669336969 0.0186269372 233.1115
43 -154.2110304896 0.344E-03 0.4666895789 0.0186192589 238.4339
44 -154.2110237049 0.337E-03 0.4666318474 0.0186188431 241.1211
46 -154.2111624350 0.341E-03 0.4673808217 0.0186451853 245.4571
48 -154.2110426187 0.337E-03 0.4668072656 0.0186191191 249.3654
49 -154.2110997580 0.335E-03 0.4670116710 0.0186340181 252.6124
50 -154.2111552167 0.333E-03 0.4672715712 0.0186464256 259.6288
52 -154.2112163899 0.323E-03 0.4676672217 0.0186571796 263.4064
53 -154.2111820462 0.319E-03 0.4674944704 0.0186501977 266.1618
54 -154.2111542445 0.314E-03 0.4674137472 0.0186436393 283.8465
61 -154.2111471205 0.285E-03 0.4676352280 0.0186321179 287.3784
62 -154.2111864153 0.283E-03 0.4679321473 0.0186376440 289.4849
63 -154.2111840763 0.279E-03 0.4679152668 0.0186370110 297.3936
67 -154.2111802880 0.264E-03 0.4677879272 0.0186377488 305.6269
70 -154.2112362980 0.255E-03 0.4679761667 0.0186517684 307.7995
72 -154.2112461521 0.251E-03 0.4682478967 0.0186469718 308.8895
73 -154.2112593466 0.248E-03 0.4681765841 0.0186543933 313.2164
74 -154.2112283378 0.247E-03 0.4679382928 0.0186502379 318.9724
75 -154.2112808534 0.249E-03 0.4681731248 0.0186618361 322.7410
78 -154.2112709924 0.242E-03 0.4681782682 0.0186577741 337.4864
82 -154.2112803420 0.236E-03 0.4680589468 0.0186630112 341.2164
85 -154.2112550137 0.230E-03 0.4678732319 0.0186578218 345.5069
87 -154.2112215858 0.226E-03 0.4676453382 0.0186521957 348.3325
88 -154.2112239877 0.223E-03 0.4677052090 0.0186512308 354.0209
92 -154.2112676276 0.219E-03 0.4679002057 0.0186600069 366.3264
93 -154.2112964684 0.219E-03 0.4680604304 0.0186652997 370.1054
96 -154.2113855784 0.206E-03 0.4685211283 0.0186858407 373.0704
97 -154.2113722934 0.205E-03 0.4684322588 0.0186843273 376.2864
100 -154.2113915192 0.203E-03 0.4684555952 0.0186912048 394.2664
104 -154.2113827129 0.202E-03 0.4685222356 0.0186853707 400.7854
111 -154.2114248009 0.188E-03 0.4687499598 0.0186936252 403.0404
113 -154.2114173269 0.185E-03 0.4687883758 0.0186903603 405.0015
114 -154.2114225790 0.184E-03 0.4688175491 0.0186919081 410.8035
117 -154.2114276149 0.180E-03 0.4688270677 0.0186927137 412.4994
120 -154.2114111344 0.175E-03 0.4687180053 0.0186897752 416.5744
121 -154.2114175233 0.174E-03 0.4687638334 0.0186908890 424.0413
123 -154.2113942430 0.172E-03 0.4687109678 0.0186840976 429.4114
124 -154.2113761222 0.172E-03 0.4686211645 0.0186801369 434.3945
125 -154.2113538819 0.172E-03 0.4684746814 0.0186766109 435.4052
126 -154.2113417017 0.171E-03 0.4684064643 0.0186748286 437.6935
127 -154.2113596780 0.170E-03 0.4685719944 0.0186762993 440.4208
128 -154.2112841398 0.167E-03 0.4681803829 0.0186607286 442.7193
129 -154.2112791177 0.165E-03 0.4681222424 0.0186609316 444.9094
131 -154.2112791401 0.163E-03 0.4680995564 0.0186612908 455.0505
========== ================= =========== =============== =============== =================
n_d = 474117
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.437939 GB ] [ VIRT MEM : 10.934124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1150.650351 s ] [ CPU TIME: 80620.408666 s ] <<<<< ..
* Number of generators 468789
.. >>>>> [ RES MEM : 6.437939 GB ] [ VIRT MEM : 10.934124 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1150.651699 s ] [ CPU TIME: 80620.506219 s ] <<<<< ..
* Number of selectors 468789
* Number of comb teeth 100
* pt2_n_tasks_max 47
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8529776744638743
Summary at N_det = 474117
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.12197165
# PT2 -0.08931050 0.00016081
# rPT2 -0.08767447 0.00015786
#
# E+PT2 -154.21128215 0.00016081
# E+rPT2 -154.20964611 0.00015786
# ============ =============================
N_det = 474117
N_states = 1
N_sop = 69320
* State 1
< S^2 > = 3.061147824761749E-011
E = -154.121971646371
Variance = 0.468176585992846
PT norm = 0.136603028829607
PT2 = -8.931050456998685E-002
rPT2 = -8.767446507903492E-002
E+PT2 = -154.211282150941 +/- 1.608080851918144E-004
E+rPT2 = -154.209646111450 +/- 1.578623132570919E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.307518166022
Vee = 148.504024671384
Vecp = 0.000000000000000E+000
T = 153.813175687530
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0905 -154.43974514
-0.1078 -154.25365937
-0.1472 -154.23315573
-0.2036 -154.22537363
-0.2612 -154.22204360
-0.3146 -154.21983542
-0.3583 -154.21774236
=========== ===================
* Number of unique beta determinants 136854
* Number of unique alpha determinants 136854
.. >>>>> [ RES MEM : 6.320930 GB ] [ VIRT MEM : 10.956970 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1169.671385 s ] [ CPU TIME: 81977.397367 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 948297
* Number of threads for diagonalization 72
* Memory(Gb) 1.662047188729048
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1219716596 0.000000 0.207E-02
2 -154.1291575406 0.000000 0.106E-02
3 -154.1299290594 0.000000 0.274E-03
4 -154.1313896286 0.000003 0.551E-03
5 -154.1326100184 0.000001 0.150E-03
6 -154.1329716047 0.000000 0.282E-04
7 -154.1330370012 0.000000 0.418E-05
8 -154.1330461408 0.000000 0.379E-06
9 -154.1330469265 0.000000 0.337E-07
10 -154.1330469852 0.000000 0.218E-08
11 -154.1330469900 0.000000 0.219E-09
12 -154.1330469904 -0.000000 0.157E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 6.588135 GB ] [ VIRT MEM : 11.306217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1388.256154 s ] [ CPU TIME: 97263.929568 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.613243 GB ] [ VIRT MEM : 10.245171 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1388.370670 s ] [ CPU TIME: 97269.126900 s ] <<<<< ..
* Energy of state 1 -154.1330469904045
* S^2 of state 1 -0.4604488166781239E-11
* Saved determinants 948297
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 5.609444 GB ] [ VIRT MEM : 10.241261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1399.828842 s ] [ CPU TIME: 97448.590375 s ] <<<<< ..
* Number of generators 932154
.. >>>>> [ RES MEM : 5.609444 GB ] [ VIRT MEM : 10.241261 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1399.831321 s ] [ CPU TIME: 97448.766456 s ] <<<<< ..
* Number of selectors 932154
* Number of comb teeth 100
* pt2_n_tasks_max 94
* PT2 Energy denominator -154.1330469904045
.. >>>>> [ RES MEM : 5.734764 GB ] [ VIRT MEM : 10.366829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1400.390163 s ] [ CPU TIME: 97488.345611 s ] <<<<< ..
* Number of generators 932154
.. >>>>> [ RES MEM : 5.734764 GB ] [ VIRT MEM : 10.366829 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1400.392553 s ] [ CPU TIME: 97488.515530 s ] <<<<< ..
* Number of selectors 932154
* Number of comb teeth 100
* pt2_n_tasks_max 94
* Number of tasks 1365101
* Number of fragmented tasks 37469
* Number of threads for PT2 72
* Memory (Gb) 10.28227110050619
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2200814712 0.635E-03 0.4596906094 0.0180157133 120.9245
4 -154.2199927081 0.409E-03 0.4587532009 0.0180105357 125.8269
5 -154.2193777546 0.720E-03 0.4550924118 0.0178995611 139.5820
6 -154.2193335328 0.579E-03 0.4565042319 0.0178587311 150.7321
8 -154.2192929139 0.490E-03 0.4553285791 0.0178764725 175.0361
9 -154.2190747657 0.486E-03 0.4529545201 0.0178685294 190.4291
11 -154.2197055374 0.590E-03 0.4561745894 0.0180088201 194.4371
12 -154.2196429094 0.541E-03 0.4558782376 0.0179946637 218.2581
15 -154.2201312843 0.492E-03 0.4590077825 0.0180656274 234.3742
18 -154.2198153228 0.504E-03 0.4578274429 0.0179883622 244.3761
19 -154.2196188525 0.517E-03 0.4571910686 0.0179422096 263.4851
22 -154.2193970027 0.467E-03 0.4558250916 0.0179028652 277.0931
23 -154.2193586944 0.448E-03 0.4556327818 0.0178949814 281.0770
24 -154.2194531102 0.439E-03 0.4562987768 0.0179110335 301.1251
26 -154.2193592607 0.410E-03 0.4555732104 0.0178969987 302.5551
28 -154.2197527155 0.472E-03 0.4576030215 0.0179764888 321.4941
29 -154.2197919661 0.457E-03 0.4582735168 0.0179708249 328.5990
30 -154.2197739598 0.445E-03 0.4579949206 0.0179733626 354.5501
33 -154.2198178359 0.406E-03 0.4584523992 0.0179757754 358.8571
35 -154.2197438846 0.386E-03 0.4582379611 0.0179532464 372.6831
36 -154.2198103507 0.381E-03 0.4586011787 0.0179641756 375.3091
38 -154.2197510713 0.333E-03 0.4580908950 0.0179556969 386.1150
39 -154.2197675243 0.325E-03 0.4583530960 0.0179533210 390.4321
40 -154.2197436038 0.318E-03 0.4580592576 0.0179549055 398.7071
41 -154.2198269091 0.321E-03 0.4587210494 0.0179619735 407.7171
42 -154.2198505536 0.314E-03 0.4588368251 0.0179667223 411.5278
43 -154.2199048548 0.311E-03 0.4594871033 0.0179651116 428.3971
45 -154.2200138768 0.345E-03 0.4602625397 0.0179802493 441.5142
47 -154.2199805241 0.330E-03 0.4600445637 0.0179751814 455.0050
50 -154.2199857695 0.333E-03 0.4598898987 0.0179841805 463.6282
52 -154.2200090894 0.323E-03 0.4600396856 0.0179881110 479.3281
55 -154.2198512036 0.317E-03 0.4591518905 0.0179594418 497.2682
58 -154.2197933762 0.323E-03 0.4587978142 0.0179494685 508.4807
63 -154.2198660121 0.303E-03 0.4590094313 0.0179683142 527.1900
65 -154.2200100834 0.294E-03 0.4600273614 0.0179889090 529.5960
68 -154.2200541331 0.291E-03 0.4601607395 0.0180028249 540.0821
69 -154.2200551043 0.286E-03 0.4601075870 0.0180053388 548.9011
70 -154.2200993131 0.286E-03 0.4603918607 0.0180123185 551.7491
71 -154.2200631397 0.284E-03 0.4602188619 0.0180048596 558.8841
73 -154.2199944390 0.287E-03 0.4598712388 0.0179896772 560.1500
74 -154.2199862094 0.283E-03 0.4597301639 0.0179905166 567.9671
76 -154.2200286083 0.288E-03 0.4598307702 0.0180037682 570.8043
77 -154.2200933553 0.292E-03 0.4601733499 0.0180172431 578.3236
78 -154.2201241887 0.290E-03 0.4604079018 0.0180212685 592.3649
80 -154.2201152551 0.285E-03 0.4603843374 0.0180177809 600.5041
82 -154.2201840591 0.282E-03 0.4609132352 0.0180263099 611.7421
84 -154.2201843670 0.276E-03 0.4608680692 0.0180268409 621.7230
86 -154.2201404368 0.271E-03 0.4606538537 0.0180167308 631.6511
89 -154.2202040642 0.259E-03 0.4612004422 0.0180223617 634.9411
91 -154.2201426628 0.257E-03 0.4608186093 0.0180116529 659.3695
96 -154.2202091876 0.253E-03 0.4611119872 0.0180277626 692.1671
103 -154.2203363655 0.249E-03 0.4617673390 0.0180533242 713.8871
111 -154.2203962102 0.244E-03 0.4621760357 0.0180637858 727.4518
113 -154.2203900377 0.240E-03 0.4621415476 0.0180633690 738.5770
115 -154.2204118070 0.236E-03 0.4623653324 0.0180635440 742.1974
117 -154.2204179987 0.234E-03 0.4624017720 0.0180648396 744.2454
118 -154.2204159064 0.232E-03 0.4624080600 0.0180642681 749.3760
120 -154.2203811163 0.224E-03 0.4622851142 0.0180516605 762.6710
121 -154.2203987846 0.223E-03 0.4623790002 0.0180552489 770.5901
124 -154.2203533965 0.220E-03 0.4621352681 0.0180467370 783.0250
126 -154.2203456019 0.217E-03 0.4619919381 0.0180481515 788.6093
127 -154.2203560162 0.216E-03 0.4620093807 0.0180514680 797.4379
131 -154.2203880028 0.211E-03 0.4622269949 0.0180562192 800.0842
134 -154.2204009502 0.207E-03 0.4622711515 0.0180599490 826.0260
141 -154.2203981378 0.190E-03 0.4621211150 0.0180657692 844.6791
143 -154.2204257811 0.189E-03 0.4622111150 0.0180733539 854.6512
146 -154.2204402696 0.187E-03 0.4622458908 0.0180778207 868.2681
149 -154.2204148265 0.184E-03 0.4619994457 0.0180761937 871.0631
151 -154.2204096523 0.182E-03 0.4619427086 0.0180759006 875.3512
152 -154.2204074872 0.181E-03 0.4618807792 0.0180770012 885.4770
154 -154.2203414580 0.178E-03 0.4614367876 0.0180682205 899.9888
155 -154.2203476289 0.177E-03 0.4614497110 0.0180698234 902.2401
157 -154.2203335020 0.177E-03 0.4613633317 0.0180664944 908.5892
160 -154.2203255623 0.173E-03 0.4613518648 0.0180643621 914.8410
161 -154.2203475729 0.174E-03 0.4614413309 0.0180693284 924.4312
165 -154.2203524375 0.170E-03 0.4614409271 0.0180711792 940.3624
167 -154.2203352915 0.169E-03 0.4613002163 0.0180694425 944.9302
170 -154.2203400788 0.164E-03 0.4613865034 0.0180689317 947.4232
171 -154.2203540014 0.163E-03 0.4614570476 0.0180713628 949.3197
172 -154.2203487759 0.162E-03 0.4614566521 0.0180694766 957.5691
173 -154.2203562747 0.162E-03 0.4615198941 0.0180702699 960.8790
========== ================= =========== =============== =============== =================
n_d = 948297
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.720047 GB ] [ VIRT MEM : 11.950684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2367.081589 s ] [ CPU TIME: 166196.394124 s ] <<<<< ..
* Number of generators 932154
.. >>>>> [ RES MEM : 7.720047 GB ] [ VIRT MEM : 11.950684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2367.083975 s ] [ CPU TIME: 166196.565097 s ] <<<<< ..
* Number of selectors 932154
* Number of comb teeth 100
* pt2_n_tasks_max 94
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8583644627273349
Summary at N_det = 948297
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.13304699
# PT2 -0.08730928 0.00016168
# rPT2 -0.08575959 0.00015881
#
# E+PT2 -154.22035627 0.00016168
# E+rPT2 -154.21880658 0.00015881
# ============ =============================
N_det = 948297
N_states = 1
N_sop = 107026
* State 1
< S^2 > = -4.604488166781239E-012
E = -154.133046990405
Variance = 0.461519894142520
PT norm = 0.134425704182295
PT2 = -8.730928427424009E-002
rPT2 = -8.575958541542023E-002
E+PT2 = -154.220356274679 +/- 1.616755626464244E-004
E+rPT2 = -154.218806575820 +/- 1.588058972149080E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.273025127911
Vee = 148.459588544093
Vecp = 0.000000000000000E+000
T = 153.812043432676
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0877 -154.62906610
-0.0905 -154.51296710
-0.1078 -154.27993116
-0.1472 -154.24450444
-0.2036 -154.23295003
-0.2612 -154.22817262
-0.3146 -154.22525383
=========== ===================
* Number of unique beta determinants 248005
* Number of unique alpha determinants 248005
.. >>>>> [ RES MEM : 7.475224 GB ] [ VIRT MEM : 12.095016 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2419.599683 s ] [ CPU TIME: 169896.446301 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 1896606
* Number of threads for diagonalization 72
* Memory(Gb) 3.248055063188076
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1330469952 0.000000 0.247E-02
2 -154.1419181706 0.000000 0.746E-03
3 -154.1425469924 0.000000 0.185E-03
4 -154.1434373778 0.000001 0.369E-03
5 -154.1443203309 0.000000 0.170E-03
6 -154.1448138009 0.000000 0.556E-04
7 -154.1449384621 0.000000 0.532E-05
8 -154.1449509130 0.000000 0.707E-06
9 -154.1449523190 0.000000 0.700E-07
10 -154.1449524587 0.000000 0.557E-08
11 -154.1449524696 0.000000 0.359E-09
12 -154.1449524704 -0.000000 0.245E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 8.389580 GB ] [ VIRT MEM : 13.171375 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3033.727707 s ] [ CPU TIME: 212553.106248 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.439587 GB ] [ VIRT MEM : 11.050758 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3033.976291 s ] [ CPU TIME: 212560.368870 s ] <<<<< ..
* Energy of state 1 -154.1449524703742
* S^2 of state 1 -0.8429591448299483E-11
* Saved determinants 1896606
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 6.453056 GB ] [ VIRT MEM : 11.068474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.786885 s ] [ CPU TIME: 212861.784520 s ] <<<<< ..
* Number of generators 1859896
.. >>>>> [ RES MEM : 6.453056 GB ] [ VIRT MEM : 11.068474 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3055.791267 s ] [ CPU TIME: 212862.099816 s ] <<<<< ..
* Number of selectors 1859896
* Number of comb teeth 100
* pt2_n_tasks_max 186
* PT2 Energy denominator -154.1449524703742
.. >>>>> [ RES MEM : 6.641472 GB ] [ VIRT MEM : 11.257751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3056.862687 s ] [ CPU TIME: 212932.421830 s ] <<<<< ..
* Number of generators 1859896
.. >>>>> [ RES MEM : 6.641472 GB ] [ VIRT MEM : 11.257751 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3056.867025 s ] [ CPU TIME: 212932.733867 s ] <<<<< ..
* Number of selectors 1859896
* Number of comb teeth 100
* pt2_n_tasks_max 186
* Number of tasks 2827800
* Number of fragmented tasks 50499
* Number of threads for PT2 72
* Memory (Gb) 20.55568672686815
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2294895413 0.418E-03 0.4620242322 0.0167885091 218.0500
4 -154.2287980029 0.844E-03 0.4577663897 0.0166793958 244.9832
5 -154.2284006965 0.762E-03 0.4553376421 0.0166074045 259.9612
6 -154.2280224066 0.732E-03 0.4521627369 0.0165758832 328.5420
8 -154.2268925123 0.962E-03 0.4453833332 0.0163653451 353.6580
9 -154.2267762315 0.852E-03 0.4451506288 0.0163368133 398.8760
11 -154.2268932112 0.716E-03 0.4464672104 0.0163479383 433.2680
13 -154.2270091112 0.671E-03 0.4483223969 0.0163419800 480.3950
14 -154.2271734274 0.643E-03 0.4487653175 0.0163868777 503.9360
15 -154.2269377404 0.644E-03 0.4469384650 0.0163621120 519.7820
18 -154.2268410348 0.571E-03 0.4462811748 0.0163468989 525.7180
19 -154.2264500322 0.604E-03 0.4439842882 0.0162770121 565.0812
20 -154.2265743946 0.586E-03 0.4451536795 0.0162864093 600.5670
22 -154.2266698996 0.539E-03 0.4450880719 0.0163210979 613.1200
23 -154.2265307129 0.534E-03 0.4443385609 0.0162969148 625.6780
24 -154.2266003510 0.516E-03 0.4448011820 0.0163062654 627.4400
25 -154.2264945281 0.506E-03 0.4439410829 0.0162942884 644.8767
26 -154.2265963347 0.496E-03 0.4450665223 0.0162983419 660.8860
27 -154.2265180186 0.484E-03 0.4445144751 0.0162866998 689.8330
29 -154.2267862230 0.487E-03 0.4457739460 0.0163421687 700.4761
30 -154.2267708680 0.471E-03 0.4456833238 0.0163405971 732.9300
31 -154.2267038230 0.460E-03 0.4450346279 0.0163355283 749.8460
33 -154.2267791090 0.441E-03 0.4452285133 0.0163583053 832.9660
36 -154.2267436574 0.451E-03 0.4446860896 0.0163604536 852.6470
37 -154.2268649745 0.455E-03 0.4455238497 0.0163782147 855.5671
40 -154.2270761868 0.440E-03 0.4468537946 0.0164130883 875.6910
41 -154.2270960017 0.430E-03 0.4470656061 0.0164135959 913.0831
44 -154.2271747065 0.404E-03 0.4473632554 0.0164310464 929.5171
45 -154.2271109033 0.400E-03 0.4468369673 0.0164253976 932.8687
46 -154.2270718683 0.393E-03 0.4465404702 0.0164199395 956.7121
47 -154.2270426946 0.386E-03 0.4465033258 0.0164098666 964.6121
48 -154.2268279888 0.361E-03 0.4454932304 0.0163631372 972.4102
49 -154.2268872449 0.359E-03 0.4459822973 0.0163705611 1026.1862
51 -154.2269819370 0.352E-03 0.4465324353 0.0163877781 1058.7762
53 -154.2269446761 0.341E-03 0.4464668398 0.0163763257 1080.0733
54 -154.2269411569 0.335E-03 0.4463806419 0.0163772695 1102.5572
61 -154.2269334629 0.304E-03 0.4463788962 0.0163724255 1110.7101
62 -154.2269151950 0.300E-03 0.4461514425 0.0163725002 1144.7611
63 -154.2269203536 0.295E-03 0.4461496258 0.0163735102 1161.6411
68 -154.2268980737 0.270E-03 0.4461145005 0.0163677583 1172.0201
69 -154.2268564931 0.269E-03 0.4458420144 0.0163611430 1203.7026
73 -154.2269657592 0.262E-03 0.4464940483 0.0163789789 1209.6291
74 -154.2269410858 0.259E-03 0.4463089426 0.0163752083 1239.8765
77 -154.2269405178 0.251E-03 0.4461682539 0.0163796107 1252.8431
78 -154.2269264325 0.248E-03 0.4460303519 0.0163782592 1311.8371
81 -154.2269092322 0.242E-03 0.4459298032 0.0163752944 1318.6935
82 -154.2268862896 0.240E-03 0.4458015398 0.0163697716 1353.0061
85 -154.2268237369 0.240E-03 0.4453335268 0.0163628331 1377.4007
87 -154.2268240723 0.235E-03 0.4453096578 0.0163641858 1413.3452
89 -154.2268206833 0.230E-03 0.4454789465 0.0163585115 1417.0901
92 -154.2268444027 0.224E-03 0.4457458483 0.0163585769 1424.2292
93 -154.2268667961 0.223E-03 0.4459541293 0.0163597815 1448.3012
96 -154.2268444465 0.227E-03 0.4459058075 0.0163519894 1465.0775
97 -154.2268481504 0.225E-03 0.4460447919 0.0163495629 1474.0206
100 -154.2268785608 0.221E-03 0.4461779591 0.0163575646 1488.6351
103 -154.2268270588 0.218E-03 0.4459228419 0.0163463528 1491.5732
104 -154.2268523714 0.217E-03 0.4461272796 0.0163505308 1539.4041
105 -154.2268439820 0.215E-03 0.4460092172 0.0163516593 1565.1201
109 -154.2268892070 0.212E-03 0.4463070394 0.0163590679 1573.6871
110 -154.2269019463 0.211E-03 0.4463758659 0.0163612666 1580.2928
111 -154.2268935402 0.209E-03 0.4463085037 0.0163603801 1601.3853
114 -154.2269069207 0.204E-03 0.4462926162 0.0163665750 1609.9103
115 -154.2269300272 0.203E-03 0.4464164029 0.0163706715 1630.5201
117 -154.2269184968 0.202E-03 0.4462582502 0.0163709525 1632.9985
118 -154.2269220779 0.200E-03 0.4462577227 0.0163719019 1646.6281
119 -154.2269574772 0.202E-03 0.4464828310 0.0163776106 1660.2792
120 -154.2269135235 0.193E-03 0.4463268338 0.0163652405 1673.3873
121 -154.2269244216 0.192E-03 0.4463848625 0.0163675171 1685.1393
123 -154.2269107764 0.189E-03 0.4462727376 0.0163666682 1690.8844
124 -154.2268803736 0.190E-03 0.4461054270 0.0163612567 1736.5091
125 -154.2268698741 0.189E-03 0.4460049362 0.0163602148 1749.3081
126 -154.2268718050 0.187E-03 0.4460557992 0.0163600077 1768.1201
131 -154.2268913236 0.184E-03 0.4463129373 0.0163598803 1787.2131
134 -154.2268477056 0.183E-03 0.4460452100 0.0163529753 1799.3911
136 -154.2268672761 0.182E-03 0.4460725328 0.0163597153 1828.3049
139 -154.2268256871 0.166E-03 0.4457323163 0.0163565123 1830.4523
140 -154.2268041805 0.166E-03 0.4455660039 0.0163542064 1836.8981
141 -154.2268227037 0.166E-03 0.4456739864 0.0163576821 1873.8021
142 -154.2268306227 0.165E-03 0.4456743729 0.0163606887 1884.7152
143 -154.2268096274 0.165E-03 0.4455419556 0.0163571552 1896.8881
146 -154.2267826970 0.164E-03 0.4453909244 0.0163516026 1921.1561
147 -154.2267779283 0.163E-03 0.4453972820 0.0163497873 1929.8881
151 -154.2267693348 0.161E-03 0.4453874002 0.0163464939 1966.7316
152 -154.2267344443 0.163E-03 0.4451588134 0.0163408732 1998.1507
155 -154.2267191577 0.161E-03 0.4451229579 0.0163360016 2010.1103
159 -154.2267048670 0.160E-03 0.4448141584 0.0163397152 2024.8856
========== ================= =========== =============== =============== =================
n_d = 1896606
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 8.552917 GB ] [ VIRT MEM : 12.774895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5090.592752 s ] [ CPU TIME: 357646.810803 s ] <<<<< ..
* Number of generators 1859896
.. >>>>> [ RES MEM : 8.552917 GB ] [ VIRT MEM : 12.774895 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5090.597106 s ] [ CPU TIME: 357647.119661 s ] <<<<< ..
* Number of selectors 1859896
* Number of comb teeth 100
* pt2_n_tasks_max 186
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8685821767864552
Summary at N_det = 1896606
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.14495247
# PT2 -0.08175240 0.00016011
# rPT2 -0.08043806 0.00015753
#
# E+PT2 -154.22670487 0.00016011
# E+rPT2 -154.22539053 0.00015753
# ============ =============================
N_det = 1896606
N_states = 1
N_sop = 158117
* State 1
< S^2 > = -8.429591448299483E-012
E = -154.144952470374
Variance = 0.444814158368332
PT norm = 0.127826895299919
PT2 = -8.175239658519856E-002
rPT2 = -8.043806157094457E-002
E+PT2 = -154.226704866959 +/- 1.601073806484803E-004
E+rPT2 = -154.225390531945 +/- 1.575333308931623E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.281032416058
Vee = 148.448474680943
Vecp = 0.000000000000000E+000
T = 153.819259104003
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0858 -154.32491102
-0.0877 -154.38499773
-0.0905 -154.41269227
-0.1078 -154.29993786
-0.1472 -154.25476406
-0.2036 -154.23992026
-0.2612 -154.23387775
=========== ===================
* Number of unique beta determinants 454408
* Number of unique alpha determinants 454408
.. >>>>> [ RES MEM : 8.006615 GB ] [ VIRT MEM : 12.884186 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5254.524626 s ] [ CPU TIME: 369080.693669 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 3793256
* Number of threads for diagonalization 72
* Memory(Gb) 6.373145136982203
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1449524708 0.000000 0.139E-02
2 -154.1502642540 0.000000 0.240E-03
3 -154.1504668972 0.000000 0.410E-04
4 -154.1505704181 0.000000 0.189E-04
5 -154.1506153076 0.000000 0.675E-05
6 -154.1506409253 0.000001 0.476E-05
7 -154.1506669251 0.000004 0.262E-05
8 -154.1506727539 0.000001 0.416E-06
9 -154.1506735961 0.000000 0.595E-07
10 -154.1506737093 0.000000 0.645E-08
11 -154.1506737237 0.000000 0.738E-09
12 -154.1506737255 0.000000 0.635E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 11.571869 GB ] [ VIRT MEM : 16.774876 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7201.478802 s ] [ CPU TIME: 503144.926977 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.671890 GB ] [ VIRT MEM : 12.535118 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7201.954532 s ] [ CPU TIME: 503151.664740 s ] <<<<< ..
* Energy of state 1 -154.1506737254785
* S^2 of state 1 0.9365549597340097E-10
* Saved determinants 3793256
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 7.602547 GB ] [ VIRT MEM : 12.080235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7246.471194 s ] [ CPU TIME: 503713.875172 s ] <<<<< ..
* Number of generators 3710180
.. >>>>> [ RES MEM : 7.602547 GB ] [ VIRT MEM : 12.080235 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7246.479884 s ] [ CPU TIME: 503714.491242 s ] <<<<< ..
* Number of selectors 3710180
* Number of comb teeth 100
* pt2_n_tasks_max 372
* PT2 Energy denominator -154.1506737254785
.. >>>>> [ RES MEM : 7.977768 GB ] [ VIRT MEM : 12.456703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7249.350857 s ] [ CPU TIME: 503881.741094 s ] <<<<< ..
* Number of generators 3710180
.. >>>>> [ RES MEM : 7.977768 GB ] [ VIRT MEM : 12.456703 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7249.359018 s ] [ CPU TIME: 503881.749179 s ] <<<<< ..
* Number of selectors 3710180
* Number of comb teeth 100
* pt2_n_tasks_max 372
* Number of tasks 5528140
* Number of fragmented tasks 55853
* Number of threads for PT2 72
* Memory (Gb) 27.73423752412200
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2290576899 0.170E-02 0.4256177181 0.0155939975 527.5872
4 -154.2299367095 0.158E-02 0.4339523556 0.0156456395 564.4356
5 -154.2295933045 0.124E-02 0.4349009771 0.0155130338 683.7239
6 -154.2289883577 0.118E-02 0.4307579375 0.0154096392 717.3151
7 -154.2290382631 0.994E-03 0.4315256346 0.0154061005 786.7420
8 -154.2283650408 0.110E-02 0.4276712614 0.0152839800 873.6138
9 -154.2290361199 0.117E-02 0.4319439944 0.0153999981 898.6464
10 -154.2292441549 0.106E-02 0.4323242304 0.0154627645 917.9069
11 -154.2290262398 0.983E-03 0.4310361182 0.0154217795 955.5651
12 -154.2288252302 0.919E-03 0.4300904568 0.0153773820 1033.0638
13 -154.2287479850 0.847E-03 0.4296210775 0.0153620374 1082.5675
14 -154.2287966597 0.784E-03 0.4296459081 0.0153785094 1144.5868
15 -154.2285600640 0.787E-03 0.4282574163 0.0153360918 1225.0703
17 -154.2289130721 0.736E-03 0.4311333949 0.0153784118 1266.9793
18 -154.2286628655 0.738E-03 0.4294125907 0.0153395601 1308.6638
20 -154.2284672491 0.675E-03 0.4291630796 0.0152810495 1394.5155
21 -154.2283344804 0.656E-03 0.4283168141 0.0152576437 1427.4058
22 -154.2283738046 0.624E-03 0.4281464269 0.0152788860 1473.3958
23 -154.2282508347 0.609E-03 0.4279096259 0.0152391846 1503.4808
24 -154.2283472537 0.591E-03 0.4288103804 0.0152465956 1515.3537
25 -154.2283499906 0.567E-03 0.4290439239 0.0152425049 1617.2768
27 -154.2283013736 0.525E-03 0.4288167448 0.0152346009 1653.1588
28 -154.2282487248 0.508E-03 0.4286413183 0.0152218256 1726.1873
29 -154.2281996038 0.493E-03 0.4283866114 0.0152111794 1748.3288
30 -154.2282087341 0.476E-03 0.4284517406 0.0152124887 1838.7761
31 -154.2281576748 0.463E-03 0.4281081630 0.0152044996 1868.1892
32 -154.2282051429 0.451E-03 0.4284442726 0.0152106026 1916.9164
33 -154.2282332211 0.415E-03 0.4285981334 0.0152128797 1982.6947
34 -154.2280873062 0.429E-03 0.4277237405 0.0151844077 2010.0847
35 -154.2280112743 0.423E-03 0.4272939024 0.0151702311 2060.9428
36 -154.2280925049 0.419E-03 0.4276781759 0.0151858742 2066.7818
37 -154.2281986684 0.421E-03 0.4288032794 0.0151910230 2144.2858
40 -154.2282066853 0.402E-03 0.4286611448 0.0151968067 2217.0358
41 -154.2282206867 0.392E-03 0.4288154453 0.0151989978 2246.8737
42 -154.2283572042 0.406E-03 0.4297062843 0.0152210654 2290.1257
43 -154.2283981210 0.379E-03 0.4299210825 0.0152291513 2356.8838
44 -154.2283239353 0.378E-03 0.4295820453 0.0152126086 2384.2817
45 -154.2282679072 0.373E-03 0.4292400869 0.0152032304 2386.7958
46 -154.2282787952 0.365E-03 0.4293883033 0.0152036899 2406.5792
47 -154.2282896623 0.358E-03 0.4295539585 0.0152022398 2537.8368
50 -154.2284055586 0.349E-03 0.4304075210 0.0152188293 2651.1218
53 -154.2284353068 0.311E-03 0.4303993601 0.0152291009 2707.2356
56 -154.2284458757 0.305E-03 0.4306015710 0.0152279245 2754.2768
57 -154.2284456598 0.300E-03 0.4307478702 0.0152236458 2762.0894
58 -154.2284096079 0.297E-03 0.4304267786 0.0152198094 2776.9998
59 -154.2284294632 0.293E-03 0.4305414669 0.0152245152 2793.1018
60 -154.2284090901 0.288E-03 0.4304402250 0.0152203511 2812.8039
61 -154.2283578445 0.288E-03 0.4301627862 0.0152106674 2854.2029
63 -154.2284385075 0.288E-03 0.4307557663 0.0152200841 2921.7748
64 -154.2284735239 0.286E-03 0.4309045088 0.0152289898 2938.7685
65 -154.2284534052 0.282E-03 0.4308938515 0.0152228887 2995.9052
69 -154.2284290539 0.272E-03 0.4305650503 0.0152231705 3029.7877
70 -154.2284556946 0.269E-03 0.4307606456 0.0152262936 3053.7999
71 -154.2284758771 0.266E-03 0.4308562571 0.0152301571 3116.2719
74 -154.2284061408 0.249E-03 0.4304701533 0.0152173876 3175.4292
76 -154.2283267249 0.250E-03 0.4298651513 0.0152072002 3194.9440
77 -154.2283536874 0.248E-03 0.4299931957 0.0152122453 3281.1178
79 -154.2282704125 0.250E-03 0.4294232216 0.0151992894 3338.5589
81 -154.2282145989 0.249E-03 0.4288242149 0.0151981281 3340.8508
82 -154.2282339192 0.247E-03 0.4289371754 0.0152013020 3378.7871
84 -154.2282374228 0.241E-03 0.4289336976 0.0152034331 3459.4237
86 -154.2282965833 0.240E-03 0.4293761423 0.0152108896 3534.8697
87 -154.2283269326 0.239E-03 0.4296889456 0.0152133623 3591.0529
91 -154.2282592681 0.240E-03 0.4292592329 0.0152019089 3612.8379
92 -154.2282863325 0.239E-03 0.4293786515 0.0152078520 3653.9025
93 -154.2282885326 0.237E-03 0.4293604526 0.0152091643 3670.0408
95 -154.2282694845 0.232E-03 0.4291775476 0.0152070392 3691.7107
96 -154.2282611078 0.230E-03 0.4290674714 0.0152075786 3713.1528
97 -154.2282491367 0.228E-03 0.4289600106 0.0152066838 3768.3659
98 -154.2282882863 0.229E-03 0.4292126304 0.0152131041 3773.2108
100 -154.2282979256 0.226E-03 0.4292607602 0.0152151622 3821.3123
103 -154.2282948785 0.221E-03 0.4293200664 0.0152126204 3848.5478
104 -154.2283180650 0.220E-03 0.4295210160 0.0152144198 3877.5664
105 -154.2283598406 0.222E-03 0.4296975716 0.0152240435 3900.0299
106 -154.2283206343 0.224E-03 0.4294989754 0.0152161619 3913.5148
107 -154.2283160764 0.222E-03 0.4294852848 0.0152147676 3936.2938
109 -154.2282903390 0.218E-03 0.4294140316 0.0152079829 3948.3148
110 -154.2282686776 0.217E-03 0.4293882595 0.0151988357 3954.3188
111 -154.2282665014 0.215E-03 0.4294358258 0.0151966098 4054.6148
113 -154.2283065291 0.214E-03 0.4295721451 0.0152063990 4070.8848
114 -154.2283228383 0.213E-03 0.4295993797 0.0152114296 4134.5794
115 -154.2283138575 0.211E-03 0.4294982348 0.0152113184 4137.8403
116 -154.2283044667 0.209E-03 0.4294996482 0.0152085472 4172.5049
118 -154.2283106261 0.207E-03 0.4296868668 0.0152058984 4197.7048
120 -154.2283343941 0.205E-03 0.4298755270 0.0152086020 4218.8058
122 -154.2283074194 0.202E-03 0.4297786926 0.0152021360 4258.9798
123 -154.2283235269 0.201E-03 0.4298529603 0.0152053551 4327.5568
125 -154.2283231897 0.201E-03 0.4298577948 0.0152055373 4363.6537
126 -154.2283421500 0.200E-03 0.4299552328 0.0152093072 4476.2815
131 -154.2282958341 0.193E-03 0.4296476374 0.0152021446 4563.4738
136 -154.2282940293 0.188E-03 0.4296696232 0.0151993156 4616.9447
137 -154.2283033627 0.187E-03 0.4297984449 0.0151992301 4665.3113
142 -154.2282679289 0.185E-03 0.4295257164 0.0151953886 4695.4637
143 -154.2282481704 0.184E-03 0.4293476558 0.0151934826 4835.7077
146 -154.2282606452 0.181E-03 0.4293757587 0.0151970731 4846.2118
147 -154.2282780433 0.181E-03 0.4294273028 0.0152017704 4854.0488
148 -154.2282796061 0.180E-03 0.4293890671 0.0152033710 4914.6027
151 -154.2282813666 0.174E-03 0.4293973539 0.0152035250 4949.9426
152 -154.2282570558 0.175E-03 0.4292094993 0.0152003211 5017.4154
155 -154.2282991314 0.175E-03 0.4294875167 0.0152071305 5063.2528
156 -154.2282956346 0.174E-03 0.4294474535 0.0152068752 5064.8188
157 -154.2283063080 0.173E-03 0.4294314881 0.0152117843 5083.1212
158 -154.2283074363 0.172E-03 0.4293926616 0.0152134189 5171.9738
163 -154.2283327304 0.169E-03 0.4294700261 0.0152201124 5210.1977
165 -154.2283383720 0.167E-03 0.4295196035 0.0152206622 5252.6248
168 -154.2283861871 0.170E-03 0.4298084611 0.0152281137 5294.0134
169 -154.2283796703 0.169E-03 0.4297622283 0.0152274094 5348.6069
170 -154.2284126855 0.167E-03 0.4298818730 0.0152368143 5386.5087
171 -154.2284076255 0.166E-03 0.4298011069 0.0152371640 5422.2317
172 -154.2284025080 0.165E-03 0.4297619555 0.0152365414 5477.8923
175 -154.2284024218 0.162E-03 0.4296300911 0.0152402330 5503.3278
176 -154.2283899681 0.162E-03 0.4295141721 0.0152390839 5562.7708
180 -154.2284021954 0.161E-03 0.4296061994 0.0152406928 5604.3058
181 -154.2283775929 0.162E-03 0.4294318058 0.0152371913 5612.4498
182 -154.2283771148 0.162E-03 0.4294537478 0.0152362031 5635.4257
183 -154.2283866295 0.161E-03 0.4295423865 0.0152372401 5655.7643
188 -154.2283772608 0.157E-03 0.4294287580 0.0152370712 5678.5740
189 -154.2283558105 0.155E-03 0.4292800272 0.0152340778 5698.1137
190 -154.2283629725 0.154E-03 0.4293687983 0.0152339416 5716.1791
191 -154.2283554627 0.153E-03 0.4293139541 0.0152333213 5731.3931
193 -154.2283446820 0.153E-03 0.4292587390 0.0152313263 5753.9611
194 -154.2283441240 0.152E-03 0.4292516349 0.0152313192 5765.8800
195 -154.2283434572 0.151E-03 0.4292977515 0.0152300239 5824.5121
========== ================= =========== =============== =============== =================
n_d = 3793256
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 10.876774 GB ] [ VIRT MEM : 14.826588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13091.355496 s ] [ CPU TIME: 919933.847430 s ] <<<<< ..
* Number of generators 3710180
.. >>>>> [ RES MEM : 10.876774 GB ] [ VIRT MEM : 14.826588 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13091.363892 s ] [ CPU TIME: 919934.442358 s ] <<<<< ..
* Number of selectors 3710180
* Number of comb teeth 100
* pt2_n_tasks_max 372
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8753684599828347
Summary at N_det = 3793256
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15067373
# PT2 -0.07767277 0.00015026
# rPT2 -0.07650750 0.00014801
#
# E+PT2 -154.22834650 0.00015026
# E+rPT2 -154.22718122 0.00014801
# ============ =============================
N_det = 3793256
N_states = 1
N_sop = 226172
* State 1
< S^2 > = 9.365549597340097E-011
E = -154.150673725478
Variance = 0.429300870181545
PT norm = 0.123413333280547
PT2 = -7.767277256829785E-002
rPT2 = -7.650749827459276E-002
E+PT2 = -154.228346498047 +/- 1.502631710598913E-004
E+rPT2 = -154.227181223753 +/- 1.480088700386069E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.324499235175
Vee = 148.469275362654
Vecp = 0.000000000000000E+000
T = 153.836203986306
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0804 -154.26203662
-0.0858 -154.29855914
-0.0877 -154.33927232
-0.0905 -154.36540481
-0.1078 -154.30534485
-0.1472 -154.26100967
-0.2036 -154.24466983
=========== ===================
* Number of unique beta determinants 844660
* Number of unique alpha determinants 844660
.. >>>>> [ RES MEM : 9.210983 GB ] [ VIRT MEM : 14.694485 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13623.922999 s ] [ CPU TIME: 956979.054987 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 7586527
* Number of threads for diagonalization 72
* Memory(Gb) 12.55665880814195
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1506737270 0.000000 0.884E-03
2 -154.1541659264 0.000000 0.715E-04
3 -154.1542327406 0.000000 0.100E-04
4 -154.1542534028 0.000000 0.249E-05
5 -154.1542593723 0.000000 0.546E-06
6 -154.1542620764 0.000000 0.502E-06
7 -154.1542642778 0.000000 0.276E-06
8 -154.1542651646 0.000000 0.551E-07
9 -154.1542652899 0.000000 0.784E-08
10 -154.1542653090 0.000000 0.147E-08
11 -154.1542653116 0.000000 0.136E-09
12 -154.1542653120 0.000000 0.187E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 17.295544 GB ] [ VIRT MEM : 23.450401 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20003.730697 s ] [ CPU TIME: 1395880.775049 s ] <<<<< ..
.. >>>>> [ RES MEM : 9.269249 GB ] [ VIRT MEM : 14.744820 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20004.596074 s ] [ CPU TIME: 1395887.933550 s ] <<<<< ..
* Energy of state 1 -154.1542653119582
* S^2 of state 1 0.1304574199461603E-10
* Saved determinants 7586527
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 9.305977 GB ] [ VIRT MEM : 14.793060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20095.632418 s ] [ CPU TIME: 1397008.769918 s ] <<<<< ..
* Number of generators 7407975
.. >>>>> [ RES MEM : 9.305977 GB ] [ VIRT MEM : 14.793060 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20095.649322 s ] [ CPU TIME: 1397009.967359 s ] <<<<< ..
* Number of selectors 7407975
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1542653119582
.. >>>>> [ RES MEM : 10.503357 GB ] [ VIRT MEM : 15.999126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20102.076170 s ] [ CPU TIME: 1397335.994248 s ] <<<<< ..
* Number of generators 7407975
.. >>>>> [ RES MEM : 10.503357 GB ] [ VIRT MEM : 15.999126 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 20102.092299 s ] [ CPU TIME: 1397336.010269 s ] <<<<< ..
* Number of selectors 7407975
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 9303022
* Number of fragmented tasks 58094
* Number of threads for PT2 72
* Memory (Gb) 28.11744641605765
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2276794711 0.371E-03 0.4048826108 0.0144047076 848.7645
4 -154.2283906111 0.779E-03 0.4135589584 0.0144082658 926.8805
5 -154.2287878693 0.714E-03 0.4175138875 0.0144195425 1074.6565
6 -154.2288352219 0.577E-03 0.4168512240 0.0144580157 1194.2888
7 -154.2287564900 0.490E-03 0.4157326584 0.0144538234 1286.8038
8 -154.2292174226 0.638E-03 0.4176059674 0.0145600032 1438.1708
9 -154.2289970021 0.570E-03 0.4164222327 0.0145193864 1529.3976
10 -154.2287683533 0.560E-03 0.4142665747 0.0145031034 1591.1464
11 -154.2287798459 0.505E-03 0.4146213639 0.0144930717 1706.6355
12 -154.2290085813 0.516E-03 0.4163071081 0.0145268897 1773.0114
13 -154.2290609211 0.477E-03 0.4166280047 0.0145389886 1895.3036
14 -154.2289475739 0.456E-03 0.4150417407 0.0145484025 2001.2625
15 -154.2291119785 0.432E-03 0.4160741185 0.0145777093 2060.7356
16 -154.2289764280 0.427E-03 0.4153387348 0.0145523104 2152.7675
17 -154.2290644833 0.410E-03 0.4156007376 0.0145738947 2158.1075
18 -154.2290378111 0.388E-03 0.4158784076 0.0145507781 2307.4865
20 -154.2293446635 0.475E-03 0.4178271024 0.0145983756 2430.2532
21 -154.2293472665 0.449E-03 0.4182548922 0.0145800662 2474.8545
22 -154.2293187390 0.429E-03 0.4182044220 0.0145720916 2579.3191
23 -154.2294466408 0.429E-03 0.4190373785 0.0145910067 2608.7257
24 -154.2296150553 0.445E-03 0.4201589638 0.0146154641 2682.5678
25 -154.2295135493 0.439E-03 0.4195888405 0.0145931993 2757.6685
26 -154.2293389233 0.457E-03 0.4184346967 0.0145705103 2856.3404
27 -154.2293270245 0.439E-03 0.4182222209 0.0145719901 2892.6946
28 -154.2292911281 0.425E-03 0.4183145720 0.0145582772 3013.7432
29 -154.2294069508 0.426E-03 0.4185905009 0.0145923836 3096.5649
30 -154.2294704638 0.416E-03 0.4190536979 0.0145992010 3210.3991
31 -154.2294183990 0.406E-03 0.4188353280 0.0145883646 3270.0035
32 -154.2294047083 0.377E-03 0.4186233117 0.0145880955 3385.3064
33 -154.2293149327 0.377E-03 0.4183183826 0.0145648971 3457.0328
34 -154.2293283217 0.366E-03 0.4182356469 0.0145738982 3566.2634
35 -154.2293131972 0.355E-03 0.4181641432 0.0145701851 3641.9589
36 -154.2293015786 0.345E-03 0.4180347218 0.0145694023 3677.0434
37 -154.2293786391 0.345E-03 0.4184773735 0.0145826625 3712.7352
38 -154.2293830314 0.335E-03 0.4186078942 0.0145820884 3747.6519
39 -154.2294361834 0.331E-03 0.4188395113 0.0145943828 3842.7824
40 -154.2295084813 0.332E-03 0.4190093310 0.0146176293 3894.1293
41 -154.2294812473 0.325E-03 0.4187550115 0.0146152782 4057.6428
42 -154.2294868477 0.317E-03 0.4188069210 0.0146151374 4107.7284
43 -154.2294459401 0.312E-03 0.4186403610 0.0146038231 4195.4031
44 -154.2294968483 0.309E-03 0.4189225887 0.0146144889 4227.9465
45 -154.2294179874 0.313E-03 0.4184927676 0.0145993283 4251.1115
46 -154.2293409876 0.315E-03 0.4181858527 0.0145835246 4269.3510
47 -154.2293940186 0.313E-03 0.4187851321 0.0145848956 4457.4115
50 -154.2295173285 0.312E-03 0.4195884920 0.0146027543 4527.9744
51 -154.2295229191 0.305E-03 0.4197128136 0.0146011077 4600.1773
52 -154.2294909863 0.301E-03 0.4196360248 0.0145923543 4647.2064
53 -154.2294514946 0.298E-03 0.4193308155 0.0145863247 4657.5745
54 -154.2294803540 0.294E-03 0.4196199888 0.0145870125 4794.4554
55 -154.2295302503 0.293E-03 0.4200370349 0.0145905857 4872.3327
58 -154.2294460196 0.295E-03 0.4191528547 0.0145852915 4912.1834
59 -154.2294426322 0.290E-03 0.4191152891 0.0145858853 4924.9290
60 -154.2294472379 0.285E-03 0.4191269829 0.0145874462 4951.5864
61 -154.2294633450 0.281E-03 0.4191956201 0.0145905563 5051.4849
62 -154.2295161687 0.264E-03 0.4196113969 0.0145964520 5068.4264
63 -154.2295532626 0.263E-03 0.4198221854 0.0146037849 5168.7480
64 -154.2295991502 0.262E-03 0.4201005977 0.0146103335 5177.3524
67 -154.2294728185 0.264E-03 0.4190566483 0.0145975337 5275.9655
68 -154.2295040973 0.262E-03 0.4192595333 0.0146021572 5307.1585
69 -154.2294902591 0.259E-03 0.4191450240 0.0146007092 5390.5498
71 -154.2294703301 0.252E-03 0.4191034983 0.0145945796 5470.1885
72 -154.2294872599 0.249E-03 0.4190358661 0.0146022297 5478.0320
73 -154.2294535094 0.248E-03 0.4187979209 0.0145969857 5483.1849
74 -154.2294655665 0.245E-03 0.4188443330 0.0145987856 5595.2809
75 -154.2294811329 0.242E-03 0.4190220385 0.0145994947 5635.8809
77 -154.2294804250 0.238E-03 0.4189936391 0.0145996875 5720.4284
78 -154.2295001231 0.236E-03 0.4191713286 0.0146011987 5826.7185
80 -154.2295251359 0.233E-03 0.4191984371 0.0146082376 5944.9672
83 -154.2295840057 0.229E-03 0.4195749101 0.0146179001 5947.1684
84 -154.2295752635 0.227E-03 0.4195162905 0.0146162032 6020.7783
85 -154.2295634797 0.224E-03 0.4193978712 0.0146155510 6114.2435
86 -154.2295401176 0.223E-03 0.4193629978 0.0146096799 6118.9344
87 -154.2295435087 0.220E-03 0.4194024724 0.0146098369 6244.3415
89 -154.2295298273 0.216E-03 0.4193610942 0.0146055761 6275.7676
90 -154.2295326301 0.213E-03 0.4194537501 0.0146050296 6311.5585
91 -154.2295032075 0.213E-03 0.4192883366 0.0145993627 6368.7184
92 -154.2295144174 0.211E-03 0.4193856559 0.0146008440 6446.1215
95 -154.2295400916 0.209E-03 0.4194847229 0.0146057415 6471.4949
96 -154.2295664117 0.208E-03 0.4196717598 0.0146093609 6605.2644
98 -154.2295330074 0.206E-03 0.4194564376 0.0146043230 6648.3466
100 -154.2295179468 0.205E-03 0.4193853766 0.0146019645 6703.8364
101 -154.2295363247 0.203E-03 0.4194998908 0.0146048791 6724.0694
103 -154.2295100207 0.201E-03 0.4193500286 0.0146002782 6847.5733
104 -154.2295002903 0.199E-03 0.4193861685 0.0145960665 6854.6316
105 -154.2295136844 0.197E-03 0.4194650199 0.0145982201 6912.1024
107 -154.2295060934 0.196E-03 0.4193506181 0.0145988863 6968.1503
110 -154.2294854645 0.194E-03 0.4193257223 0.0145919971 7009.0098
111 -154.2294880298 0.196E-03 0.4193759034 0.0145909517 7110.2544
113 -154.2294640151 0.194E-03 0.4191468020 0.0145886803 7194.7584
114 -154.2294714570 0.192E-03 0.4192060268 0.0145890504 7254.1844
115 -154.2294792855 0.190E-03 0.4191978511 0.0145919665 7334.0604
118 -154.2294587926 0.187E-03 0.4190122270 0.0145892743 7340.5075
119 -154.2294433398 0.186E-03 0.4189430289 0.0145863381 7357.6531
120 -154.2294512016 0.185E-03 0.4190232562 0.0145868270 7460.3445
122 -154.2294703814 0.183E-03 0.4192034051 0.0145886571 7492.0394
123 -154.2294780014 0.181E-03 0.4192289335 0.0145902085 7552.1004
124 -154.2295253598 0.186E-03 0.4194983185 0.0145983042 7592.9171
125 -154.2295220511 0.185E-03 0.4195069591 0.0145967543 7653.4785
126 -154.2294759770 0.189E-03 0.4192386264 0.0145886342 7772.4614
127 -154.2294821312 0.187E-03 0.4192270038 0.0145909311 7813.1753
129 -154.2294980353 0.185E-03 0.4193813336 0.0145923663 7845.9774
131 -154.2294784268 0.186E-03 0.4192689787 0.0145888131 7899.4605
133 -154.2295536499 0.179E-03 0.4198315568 0.0145983607 7942.8566
134 -154.2295623639 0.178E-03 0.4199634615 0.0145972045 7954.8774
135 -154.2295443491 0.178E-03 0.4198621813 0.0145936563 8043.3614
136 -154.2295486452 0.176E-03 0.4199327537 0.0145930833 8062.6225
137 -154.2295578804 0.175E-03 0.4200484249 0.0145930271 8142.5505
138 -154.2295489424 0.174E-03 0.4200438919 0.0145902825 8188.9206
139 -154.2295641108 0.174E-03 0.4201797588 0.0145913676 8207.5785
141 -154.2295496948 0.172E-03 0.4201242255 0.0145880758 8241.5944
142 -154.2295438610 0.171E-03 0.4200705901 0.0145873697 8284.8880
143 -154.2295373631 0.170E-03 0.4200350388 0.0145863630 8360.2135
144 -154.2295312783 0.169E-03 0.4199387444 0.0145866092 8372.2888
145 -154.2295265989 0.168E-03 0.4198643266 0.0145872101 8386.6819
146 -154.2295341562 0.167E-03 0.4198692484 0.0145892445 8443.4663
147 -154.2295320716 0.165E-03 0.4199074290 0.0145874461 8521.5004
149 -154.2295499198 0.164E-03 0.4201405227 0.0145871319 8530.8975
150 -154.2295417500 0.163E-03 0.4201279240 0.0145845779 8543.0945
151 -154.2295701082 0.159E-03 0.4202579070 0.0145918737 8641.7275
152 -154.2295814524 0.158E-03 0.4202999128 0.0145945193 8716.1544
153 -154.2295687218 0.158E-03 0.4202261003 0.0145921185 8756.8176
154 -154.2295758357 0.157E-03 0.4202578373 0.0145936792 8811.6883
155 -154.2295767567 0.156E-03 0.4202382415 0.0145940027 8881.3124
159 -154.2295835231 0.152E-03 0.4203236702 0.0145939904 8930.8167
160 -154.2295830772 0.151E-03 0.4203193629 0.0145937191 8993.5769
161 -154.2295988634 0.151E-03 0.4203706278 0.0145976108 9012.5459
163 -154.2296062961 0.150E-03 0.4203233992 0.0146014481 9065.0682
164 -154.2296156297 0.149E-03 0.4203610284 0.0146034263 9092.0538
165 -154.2296276497 0.149E-03 0.4204469292 0.0146049766 9164.6825
========== ================= =========== =============== =============== =================
n_d = 7586527
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.651737 GB ] [ VIRT MEM : 16.517021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29301.058291 s ] [ CPU TIME: 2052566.053217 s ] <<<<< ..
* Number of generators 7407975
.. >>>>> [ RES MEM : 12.651737 GB ] [ VIRT MEM : 16.517021 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 29301.073814 s ] [ CPU TIME: 2052566.068650 s ] <<<<< ..
* Number of selectors 7407975
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.8793032026189626
Summary at N_det = 7586527
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15426531
# PT2 -0.07533756 0.00014718
# rPT2 -0.07425353 0.00014506
#
# E+PT2 -154.22960287 0.00014718
# E+rPT2 -154.22851884 0.00014506
# ============ =============================
N_det = 7586527
N_states = 1
N_sop = 355393
* State 1
< S^2 > = 1.304574199461603E-011
E = -154.154265311958
Variance = 0.420354445524494
PT norm = 0.120826586972976
PT2 = -7.533755755047458E-002
rPT2 = -7.425352556958248E-002
E+PT2 = -154.229602869509 +/- 1.471752815257101E-004
E+rPT2 = -154.228518837528 +/- 1.450575766629824E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.349096351139
Vee = 148.477917800793
Vecp = 0.000000000000000E+000
T = 153.848567077650
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0765 -154.27258438
-0.0804 -154.26557831
-0.0858 -154.29085945
-0.0877 -154.32328810
-0.0905 -154.34594397
-0.1078 -154.30641417
-0.1472 -154.26504590
=========== ===================
* Number of unique beta determinants 1478115
* Number of unique alpha determinants 1478115
.. >>>>> [ RES MEM : 12.510273 GB ] [ VIRT MEM : 19.063473 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 31236.077658 s ] [ CPU TIME: 2187266.256004 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 15173069
* Number of threads for diagonalization 72
* Memory(Gb) 24.48928058147430
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -154.1542653123 0.000000 0.946E-03
2 -154.1581452511 0.000000 0.821E-04
3 -154.1582210287 0.000000 0.109E-04
4 -154.1582422826 0.000000 0.202E-05
5 -154.1582469897 0.000000 0.306E-06
6 -154.1582480322 0.000000 0.230E-06
7 -154.1582490563 0.000000 0.128E-06
8 -154.1582494204 0.000000 0.241E-07
9 -154.1582494743 0.000000 0.474E-08
10 -154.1582494869 0.000000 0.826E-09
11 -154.1582494890 0.000000 0.134E-09
12 -154.1582494893 0.000000 0.176E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 29.868092 GB ] [ VIRT MEM : 37.764694 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54331.632889 s ] [ CPU TIME: 3790639.860719 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.815269 GB ] [ VIRT MEM : 20.354034 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54333.291417 s ] [ CPU TIME: 3790647.147522 s ] <<<<< ..
* Energy of state 1 -154.1582494893199
* S^2 of state 1 0.8934280695303539E-11
* Saved determinants 15173069
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 12.100685 GB ] [ VIRT MEM : 15.981598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54509.600310 s ] [ CPU TIME: 3792667.582779 s ] <<<<< ..
* Number of generators 14824439
.. >>>>> [ RES MEM : 12.100685 GB ] [ VIRT MEM : 15.981598 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54509.633807 s ] [ CPU TIME: 3792669.989027 s ] <<<<< ..
* Number of selectors 14824439
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1582494893199
.. >>>>> [ RES MEM : 13.651939 GB ] [ VIRT MEM : 17.543938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54520.678345 s ] [ CPU TIME: 3793231.876036 s ] <<<<< ..
* Number of generators 14824439
.. >>>>> [ RES MEM : 13.651939 GB ] [ VIRT MEM : 17.543938 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 54520.710315 s ] [ CPU TIME: 3793231.907875 s ] <<<<< ..
* Number of selectors 14824439
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 16775082
* Number of fragmented tasks 60331
* Number of threads for PT2 72
* Memory (Gb) 27.75306524161249
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2308057405 0.101E-02 0.4079195335 0.0138975382 1264.2608
4 -154.2301620782 0.984E-03 0.4043740429 0.0137659828 1473.0245
5 -154.2298619588 0.810E-03 0.4014091391 0.0137593171 1655.2634
6 -154.2298858492 0.653E-03 0.3998186115 0.0138169851 1837.1083
7 -154.2298465913 0.600E-03 0.4008353263 0.0137773447 2027.6957
8 -154.2297711708 0.522E-03 0.4015715436 0.0137308859 2243.7754
9 -154.2299635198 0.500E-03 0.4032817520 0.0137590172 2441.2636
10 -154.2308179219 0.985E-03 0.4088642412 0.0139026567 2527.1029
11 -154.2306145380 0.902E-03 0.4082638904 0.0138442643 2709.4843
12 -154.2305910659 0.822E-03 0.4075883443 0.0138546539 2892.6864
13 -154.2304602494 0.767E-03 0.4070690916 0.0138254851 3100.0484
14 -154.2306531700 0.735E-03 0.4076878528 0.0138773622 3161.2061
15 -154.2308108171 0.702E-03 0.4083556061 0.0139125264 3396.7220
17 -154.2310641257 0.646E-03 0.4102940858 0.0139530399 3580.7174
18 -154.2311531649 0.605E-03 0.4109339803 0.0139590846 3668.8533
19 -154.2310954346 0.574E-03 0.4111485328 0.0139301597 3774.0145
20 -154.2310720431 0.545E-03 0.4113019883 0.0139174123 3955.6002
21 -154.2310497113 0.519E-03 0.4111307022 0.0139125318 3964.3554
22 -154.2310109164 0.496E-03 0.4109581343 0.0139040383 4205.3585
23 -154.2308413643 0.504E-03 0.4105303439 0.0138588530 4206.4725
24 -154.2308411935 0.482E-03 0.4106254783 0.0138547274 4383.7768
25 -154.2307122855 0.480E-03 0.4097187656 0.0138343795 4484.5692
26 -154.2307008978 0.467E-03 0.4099006553 0.0138277635 4529.3192
27 -154.2307388714 0.451E-03 0.4100734186 0.0138365532 4681.9334
28 -154.2307381150 0.434E-03 0.4099572022 0.0138405582 4886.3284
29 -154.2307817847 0.421E-03 0.4098945797 0.0138562224 5014.0684
30 -154.2307163467 0.412E-03 0.4094186242 0.0138468653 5179.8630
31 -154.2307847886 0.405E-03 0.4100449346 0.0138538643 5294.3854
32 -154.2307616306 0.392E-03 0.4101012320 0.0138422433 5404.7148
33 -154.2307422373 0.381E-03 0.4100300854 0.0138387504 5514.3481
34 -154.2307031375 0.371E-03 0.4098969114 0.0138298337 5702.8654
35 -154.2308178047 0.351E-03 0.4105681323 0.0138523979 5819.8140
36 -154.2307857976 0.342E-03 0.4100487816 0.0138559612 5933.5894
37 -154.2308565240 0.340E-03 0.4104801322 0.0138671979 6017.3024
38 -154.2308370166 0.332E-03 0.4102355947 0.0138665430 6065.6014
39 -154.2308157288 0.324E-03 0.4101452302 0.0138606300 6206.1370
40 -154.2307994184 0.316E-03 0.4102334025 0.0138514992 6296.5313
41 -154.2308083415 0.308E-03 0.4103766470 0.0138509577 6420.1974
42 -154.2308877119 0.311E-03 0.4107870948 0.0138666196 6583.5751
43 -154.2309345408 0.308E-03 0.4110086776 0.0138775205 6730.6073
44 -154.2309645597 0.302E-03 0.4112791968 0.0138789618 6830.0758
45 -154.2310159220 0.300E-03 0.4116011117 0.0138886980 6844.8963
46 -154.2309360074 0.278E-03 0.4112031839 0.0138712904 6910.1266
47 -154.2308426594 0.287E-03 0.4107001410 0.0138532619 7079.2535
48 -154.2308751987 0.283E-03 0.4108483605 0.0138598863 7209.9834
49 -154.2308844326 0.277E-03 0.4109226418 0.0138607526 7239.9423
50 -154.2308989181 0.272E-03 0.4110948950 0.0138604664 7412.2494
51 -154.2309028794 0.267E-03 0.4111538193 0.0138592624 7505.4451
52 -154.2308235163 0.273E-03 0.4105235084 0.0138503680 7576.5213
53 -154.2308428814 0.269E-03 0.4108389556 0.0138475431 7602.8420
54 -154.2308415871 0.264E-03 0.4107796993 0.0138492795 7829.5457
55 -154.2308375960 0.259E-03 0.4107813958 0.0138470367 7868.6132
57 -154.2308966247 0.250E-03 0.4112075777 0.0138539362 7908.5123
58 -154.2308617785 0.248E-03 0.4108754724 0.0138521446 8080.9584
60 -154.2308159219 0.245E-03 0.4106101506 0.0138444784 8166.4213
61 -154.2308002257 0.241E-03 0.4104868990 0.0138422478 8285.2210
62 -154.2308435674 0.241E-03 0.4107599135 0.0138495825 8302.8041
63 -154.2308531783 0.237E-03 0.4107428780 0.0138536555 8469.8752
64 -154.2308661436 0.234E-03 0.4107535778 0.0138582870 8474.2674
65 -154.2308583532 0.230E-03 0.4107259137 0.0138569389 8526.4008
68 -154.2307677423 0.231E-03 0.4103815759 0.0138351489 8662.7764
69 -154.2308173803 0.236E-03 0.4108287954 0.0138404167 8788.4504
71 -154.2307795660 0.232E-03 0.4105751936 0.0138353931 8922.5779
72 -154.2307390374 0.232E-03 0.4102290033 0.0138321688 8937.4428
73 -154.2307414341 0.229E-03 0.4102957266 0.0138306458 8978.3876
74 -154.2306984962 0.230E-03 0.4100293157 0.0138233763 9143.0400
75 -154.2307156586 0.227E-03 0.4101274302 0.0138261541 9165.9616
76 -154.2307462882 0.226E-03 0.4102612361 0.0138334172 9207.4385
77 -154.2307179977 0.225E-03 0.4101798125 0.0138267836 9358.8393
78 -154.2307100508 0.223E-03 0.4101560510 0.0138256780 9452.2907
80 -154.2307285549 0.217E-03 0.4102409327 0.0138303872 9618.1104
81 -154.2307350336 0.220E-03 0.4102889365 0.0138295811 9675.5781
82 -154.2307619041 0.219E-03 0.4104598456 0.0138339056 9751.5973
84 -154.2307192900 0.216E-03 0.4102561122 0.0138243364 9894.7670
85 -154.2306975988 0.215E-03 0.4100136509 0.0138239863 10032.4854
86 -154.2306650149 0.215E-03 0.4098172403 0.0138185933 10051.5624
87 -154.2306941068 0.214E-03 0.4100508277 0.0138215805 10229.8673
89 -154.2307001784 0.210E-03 0.4101554064 0.0138208153 10314.1314
91 -154.2307352356 0.207E-03 0.4103753956 0.0138276022 10427.9349
92 -154.2307282250 0.205E-03 0.4103021720 0.0138270913 10584.8052
93 -154.2307117648 0.203E-03 0.4102124966 0.0138241807 10623.3013
95 -154.2307136427 0.199E-03 0.4101791256 0.0138252394 10628.5604
96 -154.2307319453 0.198E-03 0.4103810598 0.0138262369 10811.4684
97 -154.2307302507 0.196E-03 0.4103473192 0.0138269956 10840.3626
98 -154.2308153980 0.198E-03 0.4108235699 0.0138434676 10898.1526
100 -154.2308349645 0.195E-03 0.4109329666 0.0138465433 10919.9203
101 -154.2308318333 0.193E-03 0.4109456293 0.0138451646 10974.4833
102 -154.2308472385 0.192E-03 0.4110366713 0.0138480605 10984.3550
103 -154.2308099914 0.193E-03 0.4108991151 0.0138400466 11128.0203
104 -154.2308062506 0.191E-03 0.4109378037 0.0138377295 11243.9103
105 -154.2308201923 0.190E-03 0.4110433977 0.0138394901 11361.7767
107 -154.2307941997 0.188E-03 0.4110341689 0.0138310241 11458.5505
109 -154.2308195484 0.187E-03 0.4112151271 0.0138344593 11512.8977
110 -154.2308135257 0.185E-03 0.4110945522 0.0138362539 11554.4197
111 -154.2308136850 0.183E-03 0.4110663112 0.0138371994 11673.7424
112 -154.2308545916 0.186E-03 0.4113713414 0.0138434016 11692.1514
113 -154.2308658955 0.185E-03 0.4114334879 0.0138450683 11784.8484
114 -154.2308344566 0.186E-03 0.4111820544 0.0138415762 11951.5934
117 -154.2308082291 0.182E-03 0.4110772178 0.0138357604 11973.3093
118 -154.2308010781 0.181E-03 0.4110176794 0.0138354135 12029.5712
119 -154.2308033279 0.179E-03 0.4110005120 0.0138363036 12043.2534
120 -154.2307828925 0.165E-03 0.4109090163 0.0138308840 12259.3111
122 -154.2307972307 0.170E-03 0.4110349210 0.0138326435 12337.1895
123 -154.2307998010 0.168E-03 0.4110201284 0.0138339339 12418.2852
124 -154.2307901079 0.167E-03 0.4109831470 0.0138321426 12515.2831
125 -154.2307812278 0.166E-03 0.4109124505 0.0138313512 12687.0383
126 -154.2307637909 0.166E-03 0.4107933473 0.0138287100 12753.3131
128 -154.2307926956 0.170E-03 0.4109959327 0.0138342130 12856.9831
129 -154.2308122257 0.170E-03 0.4111148585 0.0138375635 12867.2854
131 -154.2307796843 0.169E-03 0.4109050364 0.0138317721 13018.2643
134 -154.2307554846 0.166E-03 0.4107632242 0.0138270607 13125.4527
135 -154.2307373634 0.166E-03 0.4106220985 0.0138246580 13151.9414
136 -154.2307237749 0.165E-03 0.4105230441 0.0138225142 13241.8653
137 -154.2306929801 0.167E-03 0.4103401292 0.0138174064 13404.7833
138 -154.2306697829 0.167E-03 0.4102037783 0.0138132749 13474.0550
140 -154.2306239185 0.165E-03 0.4099109179 0.0138056780 13479.0943
141 -154.2306057284 0.164E-03 0.4098254814 0.0138015682 13505.0156
142 -154.2306273397 0.165E-03 0.4100075925 0.0138038191 13584.3046
143 -154.2306321147 0.164E-03 0.4100592967 0.0138037777 13726.8464
145 -154.2306557300 0.162E-03 0.4102349201 0.0138069138 13810.1346
146 -154.2306474244 0.162E-03 0.4102392109 0.0138043314 13835.5563
147 -154.2306361749 0.161E-03 0.4101891912 0.0138018853 13908.6865
148 -154.2306368519 0.160E-03 0.4101543984 0.0138028263 13958.8644
149 -154.2306192352 0.160E-03 0.4100053975 0.0138008779 14042.9386
150 -154.2306025859 0.159E-03 0.4099009658 0.0137984287 14053.3114
151 -154.2306022747 0.158E-03 0.4098818765 0.0137988324 14201.2725
152 -154.2305788850 0.159E-03 0.4097539597 0.0137945924 14304.8653
153 -154.2305677724 0.158E-03 0.4096673524 0.0137929793 14368.5393
154 -154.2305704456 0.157E-03 0.4096455519 0.0137945938 14434.3726
155 -154.2305741385 0.156E-03 0.4096559032 0.0137953639 14540.5228
156 -154.2305744908 0.155E-03 0.4096157703 0.0137964723 14582.8713
157 -154.2305874077 0.155E-03 0.4096967853 0.0137992986 14637.3203
158 -154.2305807779 0.154E-03 0.4096359419 0.0137990875 14664.1255
159 -154.2305587539 0.154E-03 0.4094966421 0.0137954281 14779.9253
160 -154.2305429417 0.154E-03 0.4094114632 0.0137924598 14840.6283
161 -154.2305490057 0.153E-03 0.4094154168 0.0137943960 14862.9808
162 -154.2305537730 0.153E-03 0.4094476732 0.0137949367 14882.3014
163 -154.2305542220 0.152E-03 0.4093948757 0.0137966355 15014.6204
165 -154.2305637669 0.150E-03 0.4094561373 0.0137985211 15116.6400
168 -154.2305612569 0.148E-03 0.4094298787 0.0137989422 15220.1403
169 -154.2305450172 0.148E-03 0.4093005362 0.0137971559 15272.6358
170 -154.2305373542 0.147E-03 0.4092581185 0.0137955776 15417.3309
171 -154.2305405960 0.146E-03 0.4092779018 0.0137960709 15476.0923
172 -154.2305538951 0.146E-03 0.4093520401 0.0137983880 15570.1583
173 -154.2305553387 0.145E-03 0.4093077521 0.0138001115 15587.6753
174 -154.2305576573 0.144E-03 0.4093419250 0.0137999954 15725.3723
175 -154.2305422339 0.144E-03 0.4092592017 0.0137967876 15806.3634
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 17.757782 GB ] [ VIRT MEM : 22.426571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70397.233098 s ] [ CPU TIME: 4924238.720406 s ] <<<<< ..
* Number of generators 14824439
.. >>>>> [ RES MEM : 17.757782 GB ] [ VIRT MEM : 22.426571 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 70397.265092 s ] [ CPU TIME: 4924238.752269 s ] <<<<< ..
* Number of selectors 14824439
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
Summary at N_det = 15173069
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -154.15824949
# PT2 -0.07231076 0.00014450
# rPT2 -0.07132648 0.00014253
#
# E+PT2 -154.23056025 0.00014450
# E+rPT2 -154.22957597 0.00014253
# ============ =============================
N_det = 15173069
N_states = 1
N_sop = 618807
* State 1
< S^2 > = 8.934280695303539E-012
E = -154.158249489320
Variance = 0.409371928874904
PT norm = 0.117471712082994
PT2 = -7.231075983492596E-002
rPT2 = -7.132648268058253E-002
E+PT2 = -154.230560249155 +/- 1.444966655492225E-004
E+rPT2 = -154.229575972001 +/- 1.425298107256308E-004
-----
Energy components
=================
State 1
---------
Vnn = 98.8683461607372
Ven = -555.386421639682
Vee = 148.493938059186
Vecp = 0.000000000000000E+000
T = 153.865887930439
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0743 -154.25533633
-0.0765 -154.26227882
-0.0804 -154.26310647
-0.0858 -154.28276924
-0.0877 -154.30938775
-0.0905 -154.32949767
-0.1078 -154.30443296
=========== ===================
Wall time: 19:34:12
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