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CBD/CBD_CIPSI/D2h/AVDZ/triplet/CBD_D2h.nofci.out
2487 5ecada33f8 CIPSI output files
2021-04-14 11:41:05 +02:00

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Date: 26/01/2021 06:52:29
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : CBD_D2h
Task server running : tcp://172.28.0.97:41279
* mo_num 128
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.000945 s ] [ CPU TIME: 0.128857 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019215 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002704 s ] [ CPU TIME: 0.228589 s ] <<<<< ..
* N_int 2
MO map initialized: 34084896
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.023763 s ] [ CPU TIME: 1.486495 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.019646 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.032170 s ] [ CPU TIME: 1.989887 s ] <<<<< ..
AO map initialized : 43398586
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.020088 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.042360 s ] [ CPU TIME: 2.592813 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.020130 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.045411 s ] [ CPU TIME: 2.783478 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.020172 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.050085 s ] [ CPU TIME: 3.046033 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.020222 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.054286 s ] [ CPU TIME: 3.290443 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.057957 s ] [ CPU TIME: 3.538696 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.020432 GB ] [ VIRT MEM : 4.924442 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.059372 s ] [ CPU TIME: 3.637946 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.021912 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.137591 s ] [ CPU TIME: 7.756766 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.022079 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.141254 s ] [ CPU TIME: 8.001407 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.022099 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.144579 s ] [ CPU TIME: 8.222029 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.022102 GB ] [ VIRT MEM : 5.082767 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.147134 s ] [ CPU TIME: 8.392387 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 -0.782486 -0.672080 0.000000
C 6.000000 0.782486 -0.672080 0.000000
C 6.000000 -0.782486 0.672080 0.000000
C 6.000000 0.782486 0.672080 0.000000
H 1.000000 -1.542278 -1.434041 0.000000
H 1.000000 1.542278 -1.434041 0.000000
H 1.000000 -1.542278 1.434041 0.000000
H 1.000000 1.542278 1.434041 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 254.538990020752 MB
Number of AO integrals : 22021383
cpu time : 430.949336000000 s
wall time : 7.36264204978943 s ( x 58.5318874781268 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.260899 GB ] [ VIRT MEM : 5.412636 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7.471523 s ] [ CPU TIME: 435.098667 s ] <<<<< ..
Buffers : 73.84235 MB / core
5.882353 % in 9.71976304054260 s 621.756145477295 MB
77.20588 % in 14.0166409015656 s 628.844100952148 MB
Molecular integrals provided:
Size of MO map 628.844100952148 MB
Number of MO integrals: 34084896
cpu time : 947.779354000000 s
wall time : 16.2874691486359 s ( x 58.1907075525838 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 1.306347 GB ] [ VIRT MEM : 6.626503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.711858 s ] [ CPU TIME: 1382.525397 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 1.306347 GB ] [ VIRT MEM : 6.626503 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.713091 s ] [ CPU TIME: 1382.609714 s ] <<<<< ..
* Number of determinants 2281
* Dimension of the psi arrays 100000
Read psi_coef 2281 2
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.307938 GB ] [ VIRT MEM : 6.628002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.728047 s ] [ CPU TIME: 1383.361476 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.307938 GB ] [ VIRT MEM : 6.628002 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.728659 s ] [ CPU TIME: 1383.404261 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 1.310959 GB ] [ VIRT MEM : 6.630989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.816843 s ] [ CPU TIME: 1389.021588 s ] <<<<< ..
.. >>>>> [ RES MEM : 1.311031 GB ] [ VIRT MEM : 6.630989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.950094 s ] [ CPU TIME: 1398.351661 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 1.311031 GB ] [ VIRT MEM : 6.630989 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.950730 s ] [ CPU TIME: 1398.396467 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.311764 GB ] [ VIRT MEM : 6.633976 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.952307 s ] [ CPU TIME: 1398.499798 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 1.346859 GB ] [ VIRT MEM : 6.669178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.956930 s ] [ CPU TIME: 1398.808583 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 1.346859 GB ] [ VIRT MEM : 6.669178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.957546 s ] [ CPU TIME: 1398.851738 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 1.346859 GB ] [ VIRT MEM : 6.669178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.958967 s ] [ CPU TIME: 1398.951996 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 1.346859 GB ] [ VIRT MEM : 6.669178 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.959592 s ] [ CPU TIME: 1398.995971 s ] <<<<< ..
* Number of unique alpha determinants 1141
* Number of unique beta determinants 1141
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.347343 GB ] [ VIRT MEM : 6.679661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.973727 s ] [ CPU TIME: 1399.982778 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 1.347343 GB ] [ VIRT MEM : 6.679661 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 23.975294 s ] [ CPU TIME: 1400.092750 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.350964 GB ] [ VIRT MEM : 6.745880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.004450 s ] [ CPU TIME: 1401.077503 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 1.350964 GB ] [ VIRT MEM : 6.745880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.005082 s ] [ CPU TIME: 1401.122389 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 1.350964 GB ] [ VIRT MEM : 6.745880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.027639 s ] [ CPU TIME: 1402.695030 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 1.350964 GB ] [ VIRT MEM : 6.745880 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 24.045339 s ] [ CPU TIME: 1403.931465 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.222944 s ] [ CPU TIME: 1526.286836 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.223562 s ] [ CPU TIME: 1526.326642 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.224153 s ] [ CPU TIME: 1526.364450 s ] <<<<< ..
Read n_states_diag
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.250207 s ] [ CPU TIME: 1528.062620 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.250476 s ] [ CPU TIME: 1528.081181 s ] <<<<< ..
* Nuclear repulsion energy 98.83857178004062
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 3.257404 GB ] [ VIRT MEM : 8.653114 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.251135 s ] [ CPU TIME: 1528.125345 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.263336 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.259848 s ] [ CPU TIME: 1528.714092 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 3.263336 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.260443 s ] [ CPU TIME: 1528.754718 s ] <<<<< ..
* Target maximum memory (GB) 170
* Number of occupation patterns 1141
.. >>>>> [ RES MEM : 3.263573 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.261631 s ] [ CPU TIME: 1528.829287 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.263573 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.262845 s ] [ CPU TIME: 1528.913215 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662434 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.263898 s ] [ CPU TIME: 1528.985974 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.264704 s ] [ CPU TIME: 1529.042146 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.265631 s ] [ CPU TIME: 1529.106367 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.266189 s ] [ CPU TIME: 1529.145305 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.263809 GB ] [ VIRT MEM : 8.662441 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.266464 s ] [ CPU TIME: 1529.164696 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2281
* Number of threads for diagonalization 72
* Memory(Gb) 0.6520338356494904E-02
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6612409438 0.000000 0.102E-11 -153.6458925852 2.000000 0.408E-10
2 -153.6612409438 0.000000 0.346E-12 -153.6458925852 2.000000 0.151E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.266804 GB ] [ VIRT MEM : 8.679104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.337962 s ] [ CPU TIME: 1534.286342 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.267002 GB ] [ VIRT MEM : 8.679104 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.338837 s ] [ CPU TIME: 1534.348998 s ] <<<<< ..
* Energy of state 1 -153.6612409438181
* S^2 of state 1 0.1546183659432019E-11
* Energy of state 2 -153.6458925852348
* S^2 of state 2 1.999999948296127
* Saved determinants 2281
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.469772 s ] [ CPU TIME: 1541.839473 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.106963
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.470666 s ] [ CPU TIME: 1541.903006 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.472736 s ] [ CPU TIME: 1542.049686 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.473069 s ] [ CPU TIME: 1542.073782 s ] <<<<< ..
* Number of generators 703
.. >>>>> [ RES MEM : 3.267208 GB ] [ VIRT MEM : 8.679535 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.473341 s ] [ CPU TIME: 1542.093204 s ] <<<<< ..
* Number of selectors 703
* Number of comb teeth 1
* Number of core MOs 4
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.6612409438181
* PT2 Energy denominator -153.6458925852348
.. >>>>> [ RES MEM : 3.271732 GB ] [ VIRT MEM : 8.690006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.481768 s ] [ CPU TIME: 1542.688945 s ] <<<<< ..
* Number of generators 339
.. >>>>> [ RES MEM : 3.271732 GB ] [ VIRT MEM : 8.690006 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.482055 s ] [ CPU TIME: 1542.709774 s ] <<<<< ..
* Number of selectors 339
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 339
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4258638817816972E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* 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 : 3.277061 GB ] [ VIRT MEM : 8.699650 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 26.522046 s ] [ CPU TIME: 1544.924441 s ] <<<<< ..
3 -154.2819352237 0.157 1.4601773347 0.3574628812 13.2022
338 -154.4168610910 0.00 1.6379877232 0.4738550053 13.2096
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.305737 GB ] [ VIRT MEM : 8.723110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.717898 s ] [ CPU TIME: 2489.359807 s ] <<<<< ..
* Number of generators 367
.. >>>>> [ RES MEM : 3.305737 GB ] [ VIRT MEM : 8.723110 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 39.718180 s ] [ CPU TIME: 2489.380605 s ] <<<<< ..
* Number of selectors 367
* Number of comb teeth 1
* pt2_n_tasks_max 1
* Number of tasks 367
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.4258777234703302E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1680435816 0.183 1.4226615102 0.2413272998 1.9010
349 -154.3158442511 0.295E-02 1.5838722083 0.3332825812 2.9460
366 -154.3171920360 0.00 1.5851791160 0.3338274787 3.1352
========== ================= =========== =============== =============== =================
n_d = 3225
Using pt2-matching weight in selection
# PT2 weight 1.000000 1.000000
# Total weight 1.000000 2.106963
.. >>>>> [ RES MEM : 3.308216 GB ] [ VIRT MEM : 8.724602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.878500 s ] [ CPU TIME: 2712.419771 s ] <<<<< ..
* Number of generators 703
.. >>>>> [ RES MEM : 3.308216 GB ] [ VIRT MEM : 8.724602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.878797 s ] [ CPU TIME: 2712.442242 s ] <<<<< ..
* Number of selectors 703
* Number of comb teeth 1
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.037681 0.9636874
# Total weight 1.037681 2.030454
* Correlation ratio 0.2729684319930382E-03
Summary at N_det = 2281
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.66124094 -153.64589259
# Excit. (au) 0.00000000 0.01534836
# Excit. (eV) 0.00000000 0.41765027
# PT2 -0.75562015 0.00000000 -0.67129945 0.00000000
# rPT2 -0.51268282 0.00000000 -0.50328806 0.00000000
#
# E+PT2 -154.41686109 0.00000000 -154.31719204 0.00000000
# E+rPT2 -154.17392377 0.00000000 -154.14918065 0.00000000
# Excit. (au) 0.00000000 0.00000000 0.09966905 0.00000000
# Excit. (eV) 0.00000000 0.00000000 2.71213419 0.00000000
# ============ ============================= =============================
N_det = 2281
N_states = 2
N_sop = 1141
* State 1
< S^2 > = 1.546183659432019E-012
E = -153.661240943818
Variance = 1.63798772318679
PT norm = 0.688371269976617
PT2 = -0.755620147210625
rPT2 = -0.512682824618721
E+PT2 = -154.416861091029 +/- 0.000000000000000E+000
E+rPT2 = -154.173923768437 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.99999994829613
E = -153.645892585235
Variance = 1.58517911598870
PT norm = 0.577778053189586
PT2 = -0.671299450801769
rPT2 = -0.503288064984321
E+PT2 = -154.317192036037 +/- 0.000000000000000E+000
E+rPT2 = -154.149180650219 +/- 0.000000000000000E+000
-----
Variational Energy difference (au | eV)
Delta E = 1.534835858331007E-002 0.417650273203475
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 9.966905499216583E-002 2.71213418825616
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 2.474311821768538E-002 0.673294803964211
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 3.308216 GB ] [ VIRT MEM : 8.724602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.882164 s ] [ CPU TIME: 2712.682942 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 = 98.8385717800406
Ven = -555.101421266220
Vee = 149.171222183650
Vecp = 0.000000000000000E+000
T = 153.430386358712
State 2
---------
Vnn = 98.8385717800406
Ven = -555.305543979081
Vee = 149.145743063089
Vecp = 0.000000000000000E+000
T = 153.675336550716
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.320248 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.910862 s ] [ CPU TIME: 2714.711320 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.320248 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.913824 s ] [ CPU TIME: 2714.909328 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 3.320248 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 42.916640 s ] [ CPU TIME: 2715.101070 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 3.320248 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.122304 s ] [ CPU TIME: 2729.752279 s ] <<<<< ..
* Number of unique alpha determinants 1789
* Number of unique beta determinants 1789
.. >>>>> [ RES MEM : 3.321472 GB ] [ VIRT MEM : 8.736332 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.172719 s ] [ CPU TIME: 2733.314586 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 5516
* Number of threads for diagonalization 72
* Memory(Gb) 0.1272489875555038E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.6612613586 0.000021 0.308E+00 -153.6459872275 1.999989 0.156E+00
2 -153.8773983681 0.000379 0.127E-01 -153.8237837737 2.000024 0.103E-01
3 -153.8894477826 0.000068 0.555E-03 -153.8320785730 2.000002 0.396E-03
4 -153.8901737119 0.000005 0.649E-04 -153.8326182813 2.000000 0.322E-04
5 -153.8902573595 0.000000 0.116E-04 -153.8326605783 2.000000 0.333E-05
6 -153.8902739383 0.000000 0.251E-05 -153.8326658384 2.000000 0.751E-06
7 -153.8902773408 0.000000 0.354E-06 -153.8326668478 2.000000 0.175E-06
8 -153.8902778700 0.000000 0.434E-07 -153.8326671185 2.000000 0.384E-07
9 -153.8902779388 0.000000 0.795E-08 -153.8326671787 2.000000 0.756E-08
10 -153.8902779504 0.000000 0.133E-08 -153.8326671911 2.000000 0.166E-08
11 -153.8902779528 0.000000 0.278E-09 -153.8326671934 2.000000 0.285E-09
12 -153.8902779533 0.000000 0.755E-10 -153.8326671938 2.000000 0.476E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.333893 GB ] [ VIRT MEM : 8.873089 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.715392 s ] [ CPU TIME: 2771.737568 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.330681 GB ] [ VIRT MEM : 8.869373 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.716305 s ] [ CPU TIME: 2771.802116 s ] <<<<< ..
* Energy of state 1 -153.8902779533354
* S^2 of state 1 0.3952941587301919E-10
* Energy of state 2 -153.8326671937987
* S^2 of state 2 1.999999971362878
* Saved determinants 5516
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.037681 0.9636874
# Total weight 1.037681 1.907685
.. >>>>> [ RES MEM : 3.331081 GB ] [ VIRT MEM : 8.869377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.918068 s ] [ CPU TIME: 2781.958559 s ] <<<<< ..
* Number of generators 3920
.. >>>>> [ RES MEM : 3.331081 GB ] [ VIRT MEM : 8.869377 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.918359 s ] [ CPU TIME: 2781.980383 s ] <<<<< ..
* Number of selectors 3920
* Number of comb teeth 71
* pt2_n_tasks_max 1
* PT2 Energy denominator -153.8902779533354
* PT2 Energy denominator -153.8326671937987
.. >>>>> [ RES MEM : 3.330021 GB ] [ VIRT MEM : 8.871853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.929971 s ] [ CPU TIME: 2782.811490 s ] <<<<< ..
* Number of generators 1285
.. >>>>> [ RES MEM : 3.330021 GB ] [ VIRT MEM : 8.871853 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 43.930253 s ] [ CPU TIME: 2782.832525 s ] <<<<< ..
* Number of selectors 1285
* Number of comb teeth 50
* pt2_n_tasks_max 1
* Number of tasks 1285
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7802412640303373E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2656773163 0.348E-03 1.1586679486 0.1318318972 14.7199
520 -154.2656109942 0.00 1.1586460079 0.1317993733 14.7331
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.405190 GB ] [ VIRT MEM : 8.937309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.694768 s ] [ CPU TIME: 3828.142795 s ] <<<<< ..
* Number of generators 2637
.. >>>>> [ RES MEM : 3.405190 GB ] [ VIRT MEM : 8.937309 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 58.695058 s ] [ CPU TIME: 3828.164420 s ] <<<<< ..
* Number of selectors 2637
* Number of comb teeth 59
* pt2_n_tasks_max 1
* Number of tasks 2637
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.7809123020619153E-01
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2103628909 0.555E-03 1.1577816290 0.1351761687 4.3012
7 -154.2100615406 0.286E-03 1.1563890906 0.1351075347 5.3253
========== ================= =========== =============== =============== =================
n_d = 7800
Using pt2-matching weight in selection
# PT2 weight 1.037681 0.9636874
# Total weight 1.037681 1.907685
.. >>>>> [ RES MEM : 3.405701 GB ] [ VIRT MEM : 8.937386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.056158 s ] [ CPU TIME: 4207.404354 s ] <<<<< ..
* Number of generators 3920
.. >>>>> [ RES MEM : 3.405701 GB ] [ VIRT MEM : 8.937386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.056448 s ] [ CPU TIME: 4207.426212 s ] <<<<< ..
* Number of selectors 3920
* Number of comb teeth 71
* pt2_n_tasks_max 1
Using pt2-matching weight in selection
# PT2 weight 1.032385 0.9686307
# Total weight 1.032385 1.917470
* Correlation ratio 0.4086593304064615
Summary at N_det = 5516
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.89027795 -153.83266719
# Excit. (au) 0.00000000 0.05761076
# Excit. (eV) 0.00000000 1.56766923
# PT2 -0.37533304 0.00000000 -0.37739435 0.00028637
# rPT2 -0.33162507 0.00000000 -0.33247453 0.00025229
#
# E+PT2 -154.26561099 0.00000000 -154.21006154 0.00028637
# E+rPT2 -154.22190302 0.00000000 -154.16514173 0.00025229
# Excit. (au) 0.00000000 0.00000000 0.05554945 0.00028637
# Excit. (eV) 0.00000000 0.00000000 1.51157821 0.00779265
# ============ ============================= =============================
N_det = 5516
N_states = 2
N_sop = 1644
* State 1
< S^2 > = 3.952941587301919E-011
E = -153.890277953335
Variance = 1.15864600785113
PT norm = 0.363041834065834
PT2 = -0.375333040875972
rPT2 = -0.331625065127592
E+PT2 = -154.265610994211 +/- 0.000000000000000E+000
E+rPT2 = -154.221903018463 +/- 0.000000000000000E+000
* State 2
< S^2 > = 1.99999997136288
E = -153.832667193799
Variance = 1.15638909057948
PT norm = 0.367569768491439
PT2 = -0.377394346837688
rPT2 = -0.332474532410260
E+PT2 = -154.210061540636 +/- 2.863745249122722E-004
E+rPT2 = -154.165141726209 +/- 2.522884538738666E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.761075953671480E-002 1.56766922856056
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.554945357499907E-002 1.51157821443722
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.676129225403770E-002 1.54455403739782
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.842927542421
Vee = 149.221789662609
Vecp = 0.000000000000000E+000
T = 153.892288146436
State 2
---------
Vnn = 98.8385717800406
Ven = -555.378763144866
Vee = 148.871249130556
Vecp = 0.000000000000000E+000
T = 153.836275040471
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.5127 -154.30978173
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.5033 -154.19620865 0.11357307 3.09048198
=========== =================== =================== ===================
* Number of unique alpha determinants 3173
* Number of unique beta determinants 3173
.. >>>>> [ RES MEM : 3.407612 GB ] [ VIRT MEM : 8.937386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.171579 s ] [ CPU TIME: 4215.629035 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 13336
* Number of threads for diagonalization 72
* Memory(Gb) 0.2718435972929001E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.8903010975 0.000022 0.429E-01 -153.8326875236 2.000001 0.453E-01
2 -153.9820912035 0.000011 0.358E-02 -153.9253727952 2.000003 0.462E-02
3 -153.9842120834 0.000003 0.286E-03 -153.9281501460 2.000000 0.268E-03
4 -153.9844833057 0.000000 0.118E-04 -153.9284690864 2.000000 0.149E-04
5 -153.9845016010 0.000000 0.112E-05 -153.9284915708 2.000000 0.116E-05
6 -153.9845036327 0.000000 0.174E-06 -153.9284935683 2.000000 0.115E-06
7 -153.9845040195 0.000000 0.442E-07 -153.9284937794 2.000000 0.225E-07
8 -153.9845040935 0.000000 0.897E-08 -153.9284938135 2.000000 0.601E-08
9 -153.9845041097 0.000000 0.160E-08 -153.9284938228 2.000000 0.105E-08
10 -153.9845041126 0.000000 0.266E-09 -153.9284938245 2.000000 0.194E-09
11 -153.9845041130 0.000000 0.448E-10 -153.9284938248 2.000000 0.368E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.425274 GB ] [ VIRT MEM : 8.952312 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.877616 s ] [ CPU TIME: 4266.338229 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.420494 GB ] [ VIRT MEM : 8.946342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 64.878631 s ] [ CPU TIME: 4266.412032 s ] <<<<< ..
* Energy of state 1 -153.9845041129531
* S^2 of state 1 0.1718982816757291E-10
* Energy of state 2 -153.9284938248111
* S^2 of state 2 1.999999976050594
* Saved determinants 13336
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.032385 0.9686307
# Total weight 1.032385 1.914513
.. >>>>> [ RES MEM : 3.420856 GB ] [ VIRT MEM : 8.943356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.267040 s ] [ CPU TIME: 4284.462374 s ] <<<<< ..
* Number of generators 11671
.. >>>>> [ RES MEM : 3.420856 GB ] [ VIRT MEM : 8.943356 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.267353 s ] [ CPU TIME: 4284.485718 s ] <<<<< ..
* Number of selectors 11671
* Number of comb teeth 98
* pt2_n_tasks_max 2
* PT2 Energy denominator -153.9845041129531
* PT2 Energy denominator -153.9284938248111
.. >>>>> [ RES MEM : 3.416313 GB ] [ VIRT MEM : 8.939640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.281971 s ] [ CPU TIME: 4285.519705 s ] <<<<< ..
* Number of generators 3487
.. >>>>> [ RES MEM : 3.416313 GB ] [ VIRT MEM : 8.939640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 65.282261 s ] [ CPU TIME: 4285.541035 s ] <<<<< ..
* Number of selectors 3487
* Number of comb teeth 80
* pt2_n_tasks_max 1
* Number of tasks 3487
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1636812928691506
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2516516403 0.491E-03 0.9381858702 0.0817142718 19.2127
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 3.647087 GB ] [ VIRT MEM : 9.144646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.210688 s ] [ CPU TIME: 5690.894805 s ] <<<<< ..
* Number of generators 8195
.. >>>>> [ RES MEM : 3.647087 GB ] [ VIRT MEM : 9.144646 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 85.210987 s ] [ CPU TIME: 5690.917451 s ] <<<<< ..
* Number of selectors 8195
* Number of comb teeth 87
* pt2_n_tasks_max 1
* Number of tasks 8195
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.1639142395928502
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1977763235 0.993E-03 0.9431859587 0.0826540265 9.6490
12 -154.1969204193 0.364E-03 0.9392027127 0.0824626994 11.3948
14 -154.1971261652 0.341E-03 0.9398883153 0.0825220825 12.6716
========== ================= =========== =============== =============== =================
n_d = 18859
Using pt2-matching weight in selection
# PT2 weight 1.032385 0.9686307
# Total weight 1.032385 1.914513
.. >>>>> [ RES MEM : 3.670586 GB ] [ VIRT MEM : 9.161682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.933626 s ] [ CPU TIME: 6590.247497 s ] <<<<< ..
* Number of generators 11671
.. >>>>> [ RES MEM : 3.670586 GB ] [ VIRT MEM : 9.161682 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97.933931 s ] [ CPU TIME: 6590.270406 s ] <<<<< ..
* Number of selectors 11671
* Number of comb teeth 98
* pt2_n_tasks_max 2
Using pt2-matching weight in selection
# PT2 weight 1.022336 0.9781523
# Total weight 1.022336 1.933332
* Correlation ratio 0.5670292058950349
Summary at N_det = 13336
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -153.98450411 -153.92849382
# Excit. (au) 0.00000000 0.05601029
# Excit. (eV) 0.00000000 1.52411817
# PT2 -0.26712987 0.00001897 -0.26863234 0.00034076
# rPT2 -0.24694340 0.00001754 -0.24815414 0.00031479
#
# E+PT2 -154.25163398 0.00001897 -154.19712617 0.00034076
# E+rPT2 -154.23144751 0.00001754 -154.17664797 0.00031479
# Excit. (au) 0.00000000 0.00002683 0.05450782 0.00034129
# Excit. (eV) 0.00000000 0.00073017 1.48323383 0.00928699
# ============ ============================= =============================
N_det = 13336
N_states = 2
N_sop = 2630
* State 1
< S^2 > = 1.718982816757291E-011
E = -153.984504112953
Variance = 0.937453939195692
PT norm = 0.285911395556265
PT2 = -0.267129869174719
rPT2 = -0.246943400380191
E+PT2 = -154.251633982128 +/- 1.897409649969702E-005
E+rPT2 = -154.231447513333 +/- 1.754026205775013E-005
* State 2
< S^2 > = 1.99999997605059
E = -153.928493824811
Variance = 0.939888315346015
PT norm = 0.287266570394609
PT2 = -0.268632340427377
rPT2 = -0.248154143715349
E+PT2 = -154.197126165239 +/- 3.407625502186668E-004
E+rPT2 = -154.176647968526 +/- 3.147857727228221E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.601028814197662E-002 1.52411816662528
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.450781688931838E-002 1.48323382542703
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.479954480682636E-002 1.49117214950168
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.887652602184
Vee = 149.106771988787
Vecp = 0.000000000000000E+000
T = 153.957804720404
State 2
---------
Vnn = 98.8385717800406
Ven = -555.518878334191
Vee = 148.824891806580
Vecp = 0.000000000000000E+000
T = 153.926920922759
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.3316 -154.25928058
-0.5127 -154.29061703
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.3325 -154.21051074 0.04876984 1.32709544
-0.5033 -154.20180581 0.08881122 2.41667730
=========== =================== =================== ===================
* Number of unique alpha determinants 6175
* Number of unique beta determinants 6175
.. >>>>> [ RES MEM : 3.675877 GB ] [ VIRT MEM : 9.164459 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.179516 s ] [ CPU TIME: 6607.628891 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 32202
* Number of threads for diagonalization 72
* Memory(Gb) 0.6107288599014282E-01
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -153.9845053259 0.000001 0.281E-01 -153.9284998056 2.000001 0.280E-01
2 -154.0580544263 0.000004 0.215E-02 -154.0031950794 2.000003 0.149E-02
3 -154.0595087147 0.000001 0.197E-03 -154.0045470448 2.000000 0.162E-03
4 -154.0597178219 0.000000 0.832E-05 -154.0047023028 2.000000 0.554E-05
5 -154.0597304677 0.000000 0.954E-06 -154.0047113730 2.000000 0.341E-06
6 -154.0597318348 0.000000 0.805E-07 -154.0047120032 2.000000 0.268E-07
7 -154.0597319928 0.000000 0.702E-08 -154.0047120545 2.000000 0.248E-08
8 -154.0597320079 0.000000 0.113E-08 -154.0047120599 2.000000 0.417E-09
9 -154.0597320100 0.000000 0.207E-09 -154.0047120606 2.000000 0.890E-10
10 -154.0597320104 0.000000 0.288E-10 -154.0047120608 2.000000 0.137E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 3.731361 GB ] [ VIRT MEM : 9.559025 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.056643 s ] [ CPU TIME: 6741.784359 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.715553 GB ] [ VIRT MEM : 9.537167 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.059071 s ] [ CPU TIME: 6741.959497 s ] <<<<< ..
* Energy of state 1 -154.0597320103868
* S^2 of state 1 0.7188572256374582E-12
* Energy of state 2 -154.0047120607718
* S^2 of state 2 1.999999987340221
* Saved determinants 32202
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.022336 0.9781523
# Total weight 1.022336 1.941258
.. >>>>> [ RES MEM : 3.708424 GB ] [ VIRT MEM : 9.525520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.877218 s ] [ CPU TIME: 6782.054147 s ] <<<<< ..
* Number of generators 30414
.. >>>>> [ RES MEM : 3.708424 GB ] [ VIRT MEM : 9.525520 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.877612 s ] [ CPU TIME: 6782.082765 s ] <<<<< ..
* Number of selectors 30414
* Number of comb teeth 100
* pt2_n_tasks_max 4
* PT2 Energy denominator -154.0597320103868
* PT2 Energy denominator -154.0047120607718
.. >>>>> [ RES MEM : 3.711872 GB ] [ VIRT MEM : 9.528408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.902570 s ] [ CPU TIME: 6783.874192 s ] <<<<< ..
* Number of generators 8661
.. >>>>> [ RES MEM : 3.711872 GB ] [ VIRT MEM : 9.528408 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100.902872 s ] [ CPU TIME: 6783.897225 s ] <<<<< ..
* Number of selectors 8661
* Number of comb teeth 100
* pt2_n_tasks_max 1
* Number of tasks 8661
* Number of fragmented tasks 0
* Number of threads for PT2 72
* Memory (Gb) 0.3703236634656787
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2497056306 0.824E-03 0.7467141207 0.0515888695 30.2371
51 -154.2491402445 0.559E-04 0.7438290251 0.0514852725 31.4239
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.150402 GB ] [ VIRT MEM : 9.881630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.130611 s ] [ CPU TIME: 9060.623032 s ] <<<<< ..
* Number of generators 21782
.. >>>>> [ RES MEM : 4.150402 GB ] [ VIRT MEM : 9.881630 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 133.130941 s ] [ CPU TIME: 9060.647461 s ] <<<<< ..
* Number of selectors 21782
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 22556
* Number of fragmented tasks 387
* Number of threads for PT2 72
* Memory (Gb) 0.3710491103678942
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1967313525 0.543E-03 0.7507280896 0.0524567127 7.7766
4 -154.1963025904 0.685E-03 0.7490186044 0.0523454149 8.9266
5 -154.1959911108 0.604E-03 0.7481816465 0.0522470687 10.4296
6 -154.1959231951 0.482E-03 0.7473963582 0.0522555422 12.0265
7 -154.1960354135 0.420E-03 0.7477890947 0.0522815040 13.3619
8 -154.1960006284 0.367E-03 0.7474220504 0.0522883985 15.0361
12 -154.1959387176 0.315E-03 0.7474480221 0.0522604603 16.2271
========== ================= =========== =============== =============== =================
n_d = 45540
Using pt2-matching weight in selection
# PT2 weight 1.022336 0.9781523
# Total weight 1.022336 1.941258
.. >>>>> [ RES MEM : 4.085865 GB ] [ VIRT MEM : 9.815063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.372656 s ] [ CPU TIME: 10359.299030 s ] <<<<< ..
* Number of generators 30414
.. >>>>> [ RES MEM : 4.085865 GB ] [ VIRT MEM : 9.815063 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.373011 s ] [ CPU TIME: 10359.325292 s ] <<<<< ..
* Number of selectors 30414
* Number of comb teeth 100
* pt2_n_tasks_max 4
Using pt2-matching weight in selection
# PT2 weight 0.9675488 1.033540
# Total weight 0.9675488 2.051181
* Correlation ratio 0.6887603137029291
Summary at N_det = 32202
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.05973201 -154.00471206
# Excit. (au) 0.00000000 0.05501995
# Excit. (eV) 0.00000000 1.49716967
# PT2 -0.18940914 0.00005314 -0.19127244 0.00027804
# rPT2 -0.18013495 0.00005054 -0.18177176 0.00026423
#
# E+PT2 -154.24914115 0.00005314 -154.19598450 0.00027804
# E+rPT2 -154.23986696 0.00005054 -154.18648382 0.00026423
# Excit. (au) 0.00000000 0.00007515 0.05315665 0.00028307
# Excit. (eV) 0.00000000 0.00204486 1.44646656 0.00770278
# ============ ============================= =============================
N_det = 32202
N_states = 2
N_sop = 4877
* State 1
< S^2 > = 7.188572256374582E-013
E = -154.059732010387
Variance = 0.743853063220184
PT norm = 0.226902333286861
PT2 = -0.189409136100923
rPT2 = -0.180134947956868
E+PT2 = -154.249141146488 +/- 5.313719117957312E-005
E+rPT2 = -154.239866958344 +/- 5.053539319563946E-005
* State 2
< S^2 > = 1.99999998734022
E = -154.004712060772
Variance = 0.747711754241387
PT norm = 0.228619956199871
PT2 = -0.191272440258790
rPT2 = -0.181771760325271
E+PT2 = -154.195984501031 +/- 2.780397694268374E-004
E+rPT2 = -154.186483821097 +/- 2.642292755860113E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.501994961502987E-002 1.49716967215936
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.315664545716292E-002 1.44646656365624
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.338313724664090E-002 1.45262972157573
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.868513667877
Vee = 148.982732663145
Vecp = 0.000000000000000E+000
T = 153.987477214305
State 2
---------
Vnn = 98.8385717800406
Ven = -555.517165832130
Vee = 148.704873194586
Vecp = 0.000000000000000E+000
T = 153.969008796732
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.2469 -154.26256822
-0.3316 -154.26099693
-0.5127 -154.28071329
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.2482 -154.21341687 0.04915135 1.33747683
-0.3325 -154.21202290 0.04897404 1.33265196
-0.5033 -154.20561842 0.07509487 2.04343619
=========== =================== =================== ===================
* Number of unique alpha determinants 12687
* Number of unique beta determinants 12687
.. >>>>> [ RES MEM : 4.085266 GB ] [ VIRT MEM : 9.804192 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 151.984295 s ] [ CPU TIME: 10402.999792 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 77744
* Number of threads for diagonalization 72
* Memory(Gb) 0.1407082974910736
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.0597343196 0.000002 0.170E-01 -154.0047154093 2.000000 0.185E-01
2 -154.1127748692 0.000002 0.761E-03 -154.0618281220 2.000001 0.804E-03
3 -154.1137670282 0.000000 0.151E-03 -154.0629637809 2.000000 0.131E-03
4 -154.1138859234 0.000000 0.655E-05 -154.0630798985 2.000000 0.596E-05
5 -154.1138963243 0.000000 0.542E-06 -154.0630900462 2.000000 0.473E-06
6 -154.1138972942 0.000000 0.669E-07 -154.0630908996 2.000000 0.359E-07
7 -154.1138974221 0.000000 0.784E-08 -154.0630909846 2.000000 0.541E-08
8 -154.1138974393 0.000000 0.974E-09 -154.0630909961 2.000000 0.112E-08
9 -154.1138974416 0.000000 0.181E-09 -154.0630909981 2.000000 0.220E-09
10 -154.1138974420 0.000000 0.378E-10 -154.0630909985 2.000000 0.297E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 4.165367 GB ] [ VIRT MEM : 9.899944 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.066446 s ] [ CPU TIME: 10768.006284 s ] <<<<< ..
.. >>>>> [ RES MEM : 4.127304 GB ] [ VIRT MEM : 9.847202 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 157.071812 s ] [ CPU TIME: 10768.392594 s ] <<<<< ..
* Energy of state 1 -154.1138974420029
* S^2 of state 1 0.3028530524993346E-11
* Energy of state 2 -154.0630909985044
* S^2 of state 2 1.999999935461879
* Saved determinants 77744
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9675488 1.033540
# Total weight 0.9675488 2.055111
.. >>>>> [ RES MEM : 4.100048 GB ] [ VIRT MEM : 9.815670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.425060 s ] [ CPU TIME: 10816.099113 s ] <<<<< ..
* Number of generators 75468
.. >>>>> [ RES MEM : 4.100048 GB ] [ VIRT MEM : 9.815670 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.425554 s ] [ CPU TIME: 10816.134140 s ] <<<<< ..
* Number of selectors 75468
* Number of comb teeth 100
* pt2_n_tasks_max 8
* PT2 Energy denominator -154.1138974420029
* PT2 Energy denominator -154.0630909985044
.. >>>>> [ RES MEM : 4.121231 GB ] [ VIRT MEM : 9.836647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.481251 s ] [ CPU TIME: 10820.134695 s ] <<<<< ..
* Number of generators 20529
.. >>>>> [ RES MEM : 4.121231 GB ] [ VIRT MEM : 9.836647 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 158.481605 s ] [ CPU TIME: 10820.160690 s ] <<<<< ..
* Number of selectors 20529
* Number of comb teeth 100
* pt2_n_tasks_max 3
* Number of tasks 21129
* Number of fragmented tasks 300
* Number of threads for PT2 72
* Memory (Gb) 0.8691970625147224
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2504729342 0.469E-03 0.5888829019 0.0337624450 17.5913
12 -154.2497614486 0.296E-03 0.5843919720 0.0336678120 19.8388
14 -154.2499943487 0.317E-03 0.5856700640 0.0337110786 22.1089
18 -154.2500478969 0.286E-03 0.5858514257 0.0337239816 24.0279
20 -154.2499921851 0.220E-03 0.5851554704 0.0337334963 26.8239
23 -154.2498983179 0.180E-03 0.5846990062 0.0337125058 27.9107
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 4.928955 GB ] [ VIRT MEM : 10.474056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.208315 s ] [ CPU TIME: 12995.748959 s ] <<<<< ..
* Number of generators 55046
.. >>>>> [ RES MEM : 4.928955 GB ] [ VIRT MEM : 10.474056 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 189.208793 s ] [ CPU TIME: 12995.783474 s ] <<<<< ..
* Number of selectors 55046
* Number of comb teeth 100
* pt2_n_tasks_max 6
* Number of tasks 62431
* Number of fragmented tasks 5517
* Number of threads for PT2 72
* Memory (Gb) 0.8710186199098825
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1981334145 0.116E-02 0.5836980474 0.0332185545 12.2006
4 -154.1981140698 0.823E-03 0.5836700560 0.0332131818 16.1387
6 -154.1977479232 0.590E-03 0.5817411523 0.0331420179 17.4919
7 -154.1976252498 0.511E-03 0.5810317719 0.0331234046 19.9041
8 -154.1976062937 0.408E-03 0.5805326956 0.0331341647 22.9440
11 -154.1975302618 0.351E-03 0.5801765018 0.0331175618 24.3832
12 -154.1976024271 0.328E-03 0.5806196805 0.0331278054 27.6967
15 -154.1975236821 0.321E-03 0.5808641136 0.0330902690 32.7013
18 -154.1974505176 0.298E-03 0.5806229941 0.0330700758 35.3051
20 -154.1974492535 0.286E-03 0.5805730394 0.0330727516 38.9079
24 -154.1973739013 0.270E-03 0.5803033188 0.0330524156 41.8623
28 -154.1973446904 0.231E-03 0.5803441401 0.0330373986 44.0275
29 -154.1972870957 0.224E-03 0.5801805278 0.0330198724 45.4120
30 -154.1972721779 0.217E-03 0.5800667374 0.0330179164 49.2173
========== ================= =========== =============== =============== =================
n_d = 109946
Using pt2-matching weight in selection
# PT2 weight 0.9675488 1.033540
# Total weight 0.9675488 2.055111
.. >>>>> [ RES MEM : 4.972839 GB ] [ VIRT MEM : 10.504486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.695199 s ] [ CPU TIME: 16525.881512 s ] <<<<< ..
* Number of generators 75468
.. >>>>> [ RES MEM : 4.972839 GB ] [ VIRT MEM : 10.504486 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 238.695677 s ] [ CPU TIME: 16525.916032 s ] <<<<< ..
* Number of selectors 75468
* Number of comb teeth 100
* pt2_n_tasks_max 8
Using pt2-matching weight in selection
# PT2 weight 0.9979757 1.002028
# Total weight 0.9979757 1.992453
* Correlation ratio 0.7748512188936659
Summary at N_det = 77744
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.11389744 -154.06309100
# Excit. (au) 0.00000000 0.05080644
# Excit. (eV) 0.00000000 1.38251429
# PT2 -0.13600517 0.00014482 -0.13416814 0.00021033
# rPT2 -0.13156923 0.00014010 -0.12987984 0.00020361
#
# E+PT2 -154.24990261 0.00014482 -154.19725914 0.00021033
# E+rPT2 -154.24546667 0.00014010 -154.19297084 0.00020361
# Excit. (au) 0.00000000 0.00020481 0.05264348 0.00025537
# Excit. (eV) 0.00000000 0.00557313 1.43250254 0.00694889
# ============ ============================= =============================
N_det = 77744
N_states = 2
N_sop = 10001
* State 1
< S^2 > = 3.028530524993346E-012
E = -154.113897442003
Variance = 0.584691195106219
PT norm = 0.183618288425611
PT2 = -0.136005172731380
rPT2 = -0.131569227312229
E+PT2 = -154.249902614734 +/- 1.448217024206454E-004
E+rPT2 = -154.245466669315 +/- 1.400981970234256E-004
* State 2
< S^2 > = 1.99999993546188
E = -154.063090998504
Variance = 0.579962956192724
PT norm = 0.181706967491305
PT2 = -0.134168139015529
rPT2 = -0.129879841475702
E+PT2 = -154.197259137520 +/- 2.103305826400939E-004
E+rPT2 = -154.192970839980 +/- 2.036079722893491E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.080644349851582E-002 1.38251428597232
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.264347721436646E-002 1.43250253905779
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.249582933504371E-002 1.42848483405029
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.791988215312
Vee = 148.857082844179
Vecp = 0.000000000000000E+000
T = 153.982436149089
State 2
---------
Vnn = 98.8385717800406
Ven = -555.477374359568
Vee = 148.596440570739
Vecp = 0.000000000000000E+000
T = 153.979271010284
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1801 -154.26063683
-0.2469 -154.26160508
-0.3316 -154.26104010
-0.5127 -154.27487078
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1818 -154.20920714 0.05142968 1.39947350
-0.2482 -154.21120670 0.05039838 1.37141025
-0.3325 -154.21122823 0.04981186 1.35545036
-0.5033 -154.20714950 0.06772128 1.84279049
=========== =================== =================== ===================
* Number of unique beta determinants 27480
* Number of unique alpha determinants 27480
.. >>>>> [ RES MEM : 5.035480 GB ] [ VIRT MEM : 10.561546 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 240.211245 s ] [ CPU TIME: 16634.567078 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 187696
* Number of threads for diagonalization 72
* Memory(Gb) 0.3302278257906437
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1138976821 0.000000 0.907E-02 -154.0630911893 2.000000 0.101E-01
2 -154.1440513945 0.000001 0.406E-03 -154.0973722610 2.000001 0.425E-03
3 -154.1448382853 0.000000 0.355E-04 -154.0983077257 2.000000 0.367E-04
4 -154.1449027176 0.000000 0.773E-05 -154.0983866040 2.000000 0.810E-05
5 -154.1449119660 0.000000 0.134E-05 -154.0983991398 2.000000 0.161E-05
6 -154.1449135847 0.000000 0.299E-06 -154.0984013559 2.000000 0.408E-06
7 -154.1449139277 0.000000 0.180E-07 -154.0984018346 2.000000 0.310E-07
8 -154.1449139648 0.000000 0.221E-08 -154.0984018972 2.000000 0.275E-08
9 -154.1449139696 0.000000 0.294E-09 -154.0984019036 2.000000 0.330E-09
10 -154.1449139702 0.000000 0.395E-10 -154.0984019043 2.000000 0.437E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 5.325657 GB ] [ VIRT MEM : 10.886299 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.960810 s ] [ CPU TIME: 17615.243339 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.233479 GB ] [ VIRT MEM : 10.760315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 253.984721 s ] [ CPU TIME: 17616.961611 s ] <<<<< ..
* Energy of state 1 -154.1449139702383
* S^2 of state 1 0.2309890098894289E-11
* Energy of state 2 -154.0984019043482
* S^2 of state 2 1.999999948410818
* Saved determinants 187696
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9979757 1.002028
# Total weight 0.9979757 1.994340
.. >>>>> [ RES MEM : 5.120941 GB ] [ VIRT MEM : 10.642704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.095427 s ] [ CPU TIME: 17691.561364 s ] <<<<< ..
* Number of generators 184096
.. >>>>> [ RES MEM : 5.120941 GB ] [ VIRT MEM : 10.642704 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.096183 s ] [ CPU TIME: 17691.616153 s ] <<<<< ..
* Number of selectors 184096
* Number of comb teeth 100
* pt2_n_tasks_max 19
* PT2 Energy denominator -154.1449139702383
* PT2 Energy denominator -154.0984019043482
.. >>>>> [ RES MEM : 5.182251 GB ] [ VIRT MEM : 10.705509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.243027 s ] [ CPU TIME: 17702.161957 s ] <<<<< ..
* Number of generators 48194
.. >>>>> [ RES MEM : 5.182251 GB ] [ VIRT MEM : 10.705509 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 257.243417 s ] [ CPU TIME: 17702.191173 s ] <<<<< ..
* Number of selectors 48194
* Number of comb teeth 100
* pt2_n_tasks_max 5
* Number of tasks 53192
* Number of fragmented tasks 4047
* Number of threads for PT2 72
* Memory (Gb) 2.073469178304076
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2519694616 0.103E-02 0.4918568510 0.0247689593 18.4411
6 -154.2513276935 0.637E-03 0.4877902892 0.0246689582 20.9131
8 -154.2512652219 0.542E-03 0.4884820723 0.0246208609 24.2841
9 -154.2513052285 0.465E-03 0.4886118086 0.0246373146 25.7450
11 -154.2514170400 0.464E-03 0.4891980407 0.0246660931 26.8929
12 -154.2514620044 0.415E-03 0.4891568609 0.0246851965 28.8643
14 -154.2515418648 0.330E-03 0.4895620838 0.0246997576 30.6483
15 -154.2515700001 0.308E-03 0.4896472106 0.0247088270 32.5584
18 -154.2516859880 0.262E-03 0.4904141534 0.0247259333 34.3525
19 -154.2517306664 0.263E-03 0.4909219128 0.0247230059 36.9396
22 -154.2516666607 0.242E-03 0.4905106712 0.0247115375 40.1288
24 -154.2517396974 0.243E-03 0.4911882694 0.0247132528 41.3274
26 -154.2517791444 0.238E-03 0.4913927019 0.0247199968 42.3956
27 -154.2517922469 0.229E-03 0.4915100963 0.0247207693 43.9027
28 -154.2517709543 0.222E-03 0.4913983535 0.0247169646 45.8172
29 -154.2517246347 0.219E-03 0.4911042878 0.0247109718 47.8776
32 -154.2517373057 0.205E-03 0.4910217311 0.0247199540 50.6185
33 -154.2518045047 0.203E-03 0.4913815219 0.0247317511 51.6274
34 -154.2517221116 0.198E-03 0.4908572655 0.0247198708 52.7915
36 -154.2518072546 0.184E-03 0.4912301059 0.0247395058 54.5195
39 -154.2517317556 0.179E-03 0.4908394042 0.0247247132 55.5885
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 6.257114 GB ] [ VIRT MEM : 11.409164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.236169 s ] [ CPU TIME: 21667.513110 s ] <<<<< ..
* Number of generators 136172
.. >>>>> [ RES MEM : 6.257114 GB ] [ VIRT MEM : 11.409164 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 313.236779 s ] [ CPU TIME: 21667.557588 s ] <<<<< ..
* Number of selectors 136172
* Number of comb teeth 100
* pt2_n_tasks_max 14
* Number of tasks 156898
* Number of fragmented tasks 7514
* Number of threads for PT2 72
* Memory (Gb) 2.078164005428553
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.1978572473 0.291E-03 0.4641176839 0.0225831852 24.8036
4 -154.1983684947 0.567E-03 0.4664324371 0.0226894902 28.6289
5 -154.1988167627 0.712E-03 0.4684311998 0.0227994723 34.1437
8 -154.1992100884 0.708E-03 0.4701054751 0.0228911577 38.6596
10 -154.1990796764 0.530E-03 0.4689334467 0.0228871550 43.1213
11 -154.1991991854 0.501E-03 0.4698103149 0.0228949877 44.5577
13 -154.1991985497 0.457E-03 0.4698313984 0.0228942531 46.3796
14 -154.1991312911 0.428E-03 0.4699605637 0.0228617577 49.5127
17 -154.1991272828 0.376E-03 0.4701231328 0.0228517994 52.6197
18 -154.1991121488 0.355E-03 0.4700160874 0.0228489003 54.5148
19 -154.1991449079 0.319E-03 0.4701598475 0.0228578315 56.4776
20 -154.1991636276 0.303E-03 0.4701401260 0.0228669396 60.7776
23 -154.1992475228 0.276E-03 0.4705640885 0.0228822092 61.8301
24 -154.1993044375 0.270E-03 0.4710839092 0.0228854778 62.8375
25 -154.1993186055 0.268E-03 0.4709388128 0.0228949582 64.6716
26 -154.1992972325 0.258E-03 0.4708582172 0.0228903137 66.2786
27 -154.1993506665 0.254E-03 0.4711434938 0.0229008402 68.3159
28 -154.1993389007 0.245E-03 0.4712357557 0.0228919628 70.3647
29 -154.1993700040 0.239E-03 0.4714244287 0.0228982324 74.6197
32 -154.1993441826 0.224E-03 0.4712003472 0.0228987586 81.5576
34 -154.1992454950 0.212E-03 0.4707596847 0.0228776961 83.5607
39 -154.1992658025 0.185E-03 0.4707864368 0.0228857500 85.4878
40 -154.1993774633 0.182E-03 0.4713050967 0.0229109787 86.7293
42 -154.1992994510 0.182E-03 0.4709211414 0.0228936413 90.1112
43 -154.1993084514 0.182E-03 0.4711479782 0.0228868696 98.3651
47 -154.1993926735 0.163E-03 0.4716674103 0.0229004531 100.7480
========== ================= =========== =============== =============== =================
n_d = 265442
Using pt2-matching weight in selection
# PT2 weight 0.9979757 1.002028
# Total weight 0.9979757 1.994340
.. >>>>> [ RES MEM : 6.200851 GB ] [ VIRT MEM : 11.328552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.919777 s ] [ CPU TIME: 28919.055978 s ] <<<<< ..
* Number of generators 184096
.. >>>>> [ RES MEM : 6.200851 GB ] [ VIRT MEM : 11.328552 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 414.920501 s ] [ CPU TIME: 28919.107077 s ] <<<<< ..
* Number of selectors 184096
* Number of comb teeth 100
* pt2_n_tasks_max 19
Using pt2-matching weight in selection
# PT2 weight 1.123148 0.8903550
# Total weight 1.123148 1.772076
* Correlation ratio 0.8227364124608552
Summary at N_det = 187696
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.14491397 -154.09840190
# Excit. (au) 0.00000000 0.04651207
# Excit. (eV) 0.00000000 1.26565827
# PT2 -0.10681779 0.00017920 -0.10100262 0.00015901
# rPT2 -0.10424047 0.00017488 -0.09874072 0.00015544
#
# E+PT2 -154.25173176 0.00017920 -154.19940453 0.00015901
# E+rPT2 -154.24915444 0.00017488 -154.19714262 0.00015544
# Excit. (au) 0.00000000 0.00025343 0.05232723 0.00023958
# Excit. (eV) 0.00000000 0.00689621 1.42389694 0.00651919
# ============ ============================= =============================
N_det = 187696
N_states = 2
N_sop = 21433
* State 1
< S^2 > = 2.309890098894289E-012
E = -154.144913970238
Variance = 0.490839404167870
PT norm = 0.157240939982833
PT2 = -0.106817785328999
rPT2 = -0.104240469613280
E+PT2 = -154.251731755567 +/- 1.792028050559933E-004
E+rPT2 = -154.249154439852 +/- 1.748789726122750E-004
* State 2
< S^2 > = 1.99999994841082
E = -154.098401904348
Variance = 0.471626780962409
PT norm = 0.151352352062896
PT2 = -0.101002623951561
rPT2 = -9.874071755997298E-002
E+PT2 = -154.199404528300 +/- 1.590056498235029E-004
E+rPT2 = -154.197142621908 +/- 1.554447928718365E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.651206589016965E-002 1.26565827354406
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.232722726760677E-002 1.42389693631872
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.201181794348031E-002 1.41531420809554
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.746222879642
Vee = 148.773302060226
Vecp = 0.000000000000000E+000
T = 153.989435069137
State 2
---------
Vnn = 98.8385717800406
Ven = -555.443326988363
Vee = 148.513423332093
Vecp = 0.000000000000000E+000
T = 153.992929971881
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1316 -154.26322076
-0.1801 -154.26168217
-0.2469 -154.26187779
-0.3316 -154.26139188
-0.5127 -154.27182803
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.1299 -154.21037115 0.05284961 1.43811161
-0.1818 -154.20971305 0.05196912 1.41415225
-0.2482 -154.21077778 0.05110002 1.39050287
-0.3325 -154.21092495 0.05046693 1.37327554
-0.5033 -154.20799154 0.06383649 1.73708008
=========== =================== =================== ===================
* Number of unique beta determinants 59543
* Number of unique alpha determinants 59543
.. >>>>> [ RES MEM : 6.276890 GB ] [ VIRT MEM : 11.395519 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 419.705572 s ] [ CPU TIME: 29261.405502 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 453200
* Number of threads for diagonalization 72
* Memory(Gb) 0.7770591974258423
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1449140001 0.000000 0.452E-02 -154.0984019290 2.000000 0.449E-02
2 -154.1605145362 0.000001 0.466E-03 -154.1143847182 2.000000 0.363E-03
3 -154.1610448317 0.000000 0.886E-04 -154.1149268600 2.000000 0.747E-04
4 -154.1611602640 0.000001 0.185E-04 -154.1150289544 2.000000 0.169E-04
5 -154.1611907870 0.000000 0.330E-05 -154.1150584467 2.000000 0.345E-05
6 -154.1611968451 0.000000 0.557E-06 -154.1150648493 2.000000 0.485E-06
7 -154.1611978881 0.000000 0.803E-07 -154.1150659194 2.000000 0.656E-07
8 -154.1611980398 0.000000 0.138E-07 -154.1150660591 2.000000 0.651E-08
9 -154.1611980662 0.000000 0.182E-08 -154.1150660762 2.000000 0.110E-08
10 -154.1611980700 0.000000 0.217E-09 -154.1150660784 2.000000 0.134E-09
11 -154.1611980705 0.000000 0.235E-10 -154.1150660787 2.000000 0.211E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 6.840195 GB ] [ VIRT MEM : 11.974064 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 468.578751 s ] [ CPU TIME: 32647.658891 s ] <<<<< ..
.. >>>>> [ RES MEM : 6.394691 GB ] [ VIRT MEM : 11.467216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 468.640040 s ] [ CPU TIME: 32652.061441 s ] <<<<< ..
* Energy of state 1 -154.1611980704933
* S^2 of state 1 0.1799191524835207E-10
* Energy of state 2 -154.1150660787426
* S^2 of state 2 2.000000062333612
* Saved determinants 453200
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.123148 0.8903550
# Total weight 1.123148 1.770582
.. >>>>> [ RES MEM : 6.320370 GB ] [ VIRT MEM : 11.391930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 475.833375 s ] [ CPU TIME: 32779.517124 s ] <<<<< ..
* Number of generators 445131
.. >>>>> [ RES MEM : 6.320370 GB ] [ VIRT MEM : 11.391930 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 475.834692 s ] [ CPU TIME: 32779.610856 s ] <<<<< ..
* Number of selectors 445131
* Number of comb teeth 100
* pt2_n_tasks_max 45
* PT2 Energy denominator -154.1611980704933
* PT2 Energy denominator -154.1150660787426
.. >>>>> [ RES MEM : 6.474636 GB ] [ VIRT MEM : 11.548386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 476.279326 s ] [ CPU TIME: 32811.379038 s ] <<<<< ..
* Number of generators 120170
.. >>>>> [ RES MEM : 6.474636 GB ] [ VIRT MEM : 11.548386 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 476.279927 s ] [ CPU TIME: 32811.422964 s ] <<<<< ..
* Number of selectors 120170
* Number of comb teeth 100
* pt2_n_tasks_max 13
* Number of tasks 132746
* Number of fragmented tasks 4648
* Number of threads for PT2 72
* Memory (Gb) 4.981834165379405
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2526575701 0.686E-03 0.4359489885 0.0203319766 23.4568
4 -154.2530588896 0.579E-03 0.4382997040 0.0204102065 29.1926
5 -154.2532075340 0.476E-03 0.4385826440 0.0204593289 31.7736
7 -154.2529664592 0.376E-03 0.4370153940 0.0204243050 36.3677
8 -154.2529570409 0.312E-03 0.4371522362 0.0204158632 38.8716
9 -154.2530801815 0.312E-03 0.4382172359 0.0204217675 42.6964
11 -154.2530949669 0.269E-03 0.4386975189 0.0204109283 44.3495
12 -154.2530080740 0.254E-03 0.4381670978 0.0203934365 46.0369
13 -154.2529098798 0.285E-03 0.4375807926 0.0203766790 47.4536
15 -154.2528958804 0.258E-03 0.4376143220 0.0203698750 50.4316
18 -154.2530892038 0.227E-03 0.4384328290 0.0204177802 52.4286
19 -154.2531459090 0.222E-03 0.4386614822 0.0204305952 54.7568
20 -154.2531713227 0.210E-03 0.4387425929 0.0204389922 57.5142
23 -154.2532671775 0.204E-03 0.4392899220 0.0204529062 58.9407
24 -154.2534146010 0.199E-03 0.4401990521 0.0204755985 60.9027
25 -154.2534211377 0.191E-03 0.4402855724 0.0204753924 63.6026
27 -154.2534792353 0.185E-03 0.4407394683 0.0204819825 66.9110
29 -154.2534798372 0.179E-03 0.4406760002 0.0204854698 70.3177
32 -154.2535069063 0.197E-03 0.4406499958 0.0204972438 73.0596
34 -154.2534802805 0.189E-03 0.4404196855 0.0204951697 78.3529
37 -154.2534750883 0.179E-03 0.4404185841 0.0204928389 80.2163
41 -154.2535598905 0.171E-03 0.4408024368 0.0205110259 81.7619
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 8.044048 GB ] [ VIRT MEM : 12.150795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 559.790422 s ] [ CPU TIME: 38716.503240 s ] <<<<< ..
* Number of generators 325675
.. >>>>> [ RES MEM : 8.044048 GB ] [ VIRT MEM : 12.150795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 559.791494 s ] [ CPU TIME: 38716.578105 s ] <<<<< ..
* Number of selectors 325675
* Number of comb teeth 100
* pt2_n_tasks_max 33
* Number of tasks 375535
* Number of fragmented tasks 8664
* Number of threads for PT2 72
* Memory (Gb) 4.992761378176510
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2012936708 0.160E-02 0.4224667700 0.0185716721 50.4260
5 -154.2016368069 0.996E-03 0.4249797127 0.0186047347 64.1395
9 -154.2010612064 0.629E-03 0.4201134038 0.0185696388 72.8554
11 -154.2008068938 0.561E-03 0.4188172893 0.0185181063 79.1595
12 -154.2011182546 0.602E-03 0.4206498802 0.0185767767 87.5054
19 -154.2015927337 0.430E-03 0.4233615264 0.0186580870 99.1128
20 -154.2014657247 0.428E-03 0.4227320374 0.0186323506 100.5224
21 -154.2014546927 0.407E-03 0.4230591514 0.0186160897 106.4104
23 -154.2014711856 0.369E-03 0.4232619814 0.0186125218 111.9198
28 -154.2014091643 0.331E-03 0.4225047287 0.0186117689 118.5844
29 -154.2013598957 0.323E-03 0.4222017111 0.0186039131 122.7094
31 -154.2012788759 0.304E-03 0.4217462610 0.0185904198 126.0635
33 -154.2012606046 0.286E-03 0.4215031927 0.0185912198 130.8391
34 -154.2012204403 0.290E-03 0.4213587674 0.0185800388 141.2595
41 -154.2012250061 0.254E-03 0.4215430753 0.0185800980 143.5947
42 -154.2012085762 0.243E-03 0.4214227425 0.0185781809 153.7816
43 -154.2011678810 0.240E-03 0.4211490554 0.0185725467 157.8676
50 -154.2010559610 0.206E-03 0.4204593800 0.0185542964 167.8634
55 -154.2011058107 0.194E-03 0.4206088065 0.0185670622 169.5284
58 -154.2010243450 0.206E-03 0.4202361798 0.0185484754 176.0285
61 -154.2009987680 0.202E-03 0.4201198134 0.0185429624 178.8284
63 -154.2009846603 0.191E-03 0.4199312237 0.0185438022 180.1956
69 -154.2009423973 0.180E-03 0.4197302493 0.0185346874 186.1078
73 -154.2007991437 0.182E-03 0.4189675602 0.0185066367 189.1323
76 -154.2007795735 0.177E-03 0.4188613671 0.0185028362 190.9474
77 -154.2007412345 0.179E-03 0.4186534192 0.0184956353 192.8167
78 -154.2007280803 0.177E-03 0.4185840152 0.0184931678 195.5205
81 -154.2007649507 0.165E-03 0.4188103942 0.0184990311 201.2978
82 -154.2007581358 0.163E-03 0.4187790456 0.0184972829 202.9093
84 -154.2007684927 0.160E-03 0.4188723972 0.0184984260 205.1212
87 -154.2007791070 0.155E-03 0.4189531137 0.0184997185 206.8251
90 -154.2007904729 0.155E-03 0.4190508851 0.0185006381 208.3432
92 -154.2008123582 0.156E-03 0.4191932880 0.0185037598 212.3537
95 -154.2007931396 0.153E-03 0.4190952703 0.0184998134 218.7668
103 -154.2008057831 0.140E-03 0.4192353534 0.0184992346 221.9730
105 -154.2008407097 0.138E-03 0.4193863395 0.0185074532 224.4913
107 -154.2008378194 0.135E-03 0.4193891966 0.0185064586 232.5903
========== ================= =========== =============== =============== =================
n_d = 640921
Using pt2-matching weight in selection
# PT2 weight 1.123148 0.8903550
# Total weight 1.123148 1.770582
.. >>>>> [ RES MEM : 8.459610 GB ] [ VIRT MEM : 12.413914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 794.199838 s ] [ CPU TIME: 55441.704471 s ] <<<<< ..
* Number of generators 445131
.. >>>>> [ RES MEM : 8.459610 GB ] [ VIRT MEM : 12.413914 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 794.201153 s ] [ CPU TIME: 55441.799554 s ] <<<<< ..
* Number of selectors 445131
* Number of comb teeth 100
* pt2_n_tasks_max 45
Using pt2-matching weight in selection
# PT2 weight 1.319727 0.7577322
# Total weight 1.319727 1.506845
* Correlation ratio 0.8467574226887633
Summary at N_det = 453200
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.16119807 -154.11506608
# Excit. (au) 0.00000000 0.04613199
# Excit. (eV) 0.00000000 1.25531593
# PT2 -0.09236182 0.00017149 -0.08580890 0.00012938
# rPT2 -0.09050546 0.00016804 -0.08424928 0.00012702
#
# E+PT2 -154.25355989 0.00017149 -154.20087498 0.00012938
# E+rPT2 -154.25170353 0.00016804 -154.19931535 0.00012702
# Excit. (au) 0.00000000 0.00024252 0.05268491 0.00021482
# Excit. (eV) 0.00000000 0.00659934 1.43362994 0.00584548
# ============ ============================= =============================
N_det = 453200
N_states = 2
N_sop = 42985
* State 1
< S^2 > = 1.799191524835207E-011
E = -154.161198070493
Variance = 0.440802436845917
PT norm = 0.143216709538811
PT2 = -9.236182003105339E-002
rPT2 = -9.050546019373167E-002
E+PT2 = -154.253559890524 +/- 1.714883182258278E-004
E+rPT2 = -154.251703530687 +/- 1.680416123638467E-004
* State 2
< S^2 > = 2.00000006233361
E = -154.115066078743
Variance = 0.419614957717544
PT norm = 0.136059048858404
PT2 = -8.580890350438271E-002
rPT2 = -8.424927545971994E-002
E+PT2 = -154.200874982247 +/- 1.293764391548023E-004
E+rPT2 = -154.199315354202 +/- 1.270249451421311E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.613199175071259E-002 1.25531592538219
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.268490827738327E-002 1.43362993614681
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.238817648472605E-002 1.42555544964073
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.718001594072
Vee = 148.718771160136
Vecp = 0.000000000000000E+000
T = 153.999460583403
State 2
---------
Vnn = 98.8385717800406
Ven = -555.442203668359
Vee = 148.475566010818
Vecp = 0.000000000000000E+000
T = 154.012999798757
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.1042 -154.26850051
-0.1316 -154.26503427
-0.1801 -154.26293360
-0.2469 -154.26260713
-0.3316 -154.26201598
-0.5127 -154.27036025
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0987 -154.21194702 0.05655348 1.53889926
-0.1299 -154.21089283 0.05414144 1.47326420
-0.1818 -154.21014901 0.05278459 1.43634246
-0.2482 -154.21080286 0.05180427 1.40966658
-0.3325 -154.21091014 0.05110584 1.39066123
-0.5033 -154.20855430 0.06180595 1.68182631
=========== =================== =================== ===================
* Number of unique beta determinants 121365
* Number of unique alpha determinants 121365
.. >>>>> [ RES MEM : 7.314117 GB ] [ VIRT MEM : 11.426968 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 809.777724 s ] [ CPU TIME: 56542.876599 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 1094138
* Number of threads for diagonalization 72
* Memory(Gb) 1.809705100953579
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1611980991 0.000000 0.323E-02 -154.1150660805 2.000000 0.254E-02
2 -154.1725021918 0.000001 0.509E-03 -154.1243300806 2.000000 0.276E-03
3 -154.1729184085 0.000000 0.813E-04 -154.1246456049 2.000000 0.524E-04
4 -154.1730457699 0.000001 0.206E-04 -154.1247263922 2.000000 0.101E-04
5 -154.1730969767 0.000000 0.548E-05 -154.1247494555 2.000000 0.228E-05
6 -154.1731115065 0.000000 0.165E-05 -154.1247547126 2.000000 0.362E-06
7 -154.1731145974 0.000000 0.276E-06 -154.1247556197 2.000000 0.663E-07
8 -154.1731151561 0.000000 0.474E-07 -154.1247557624 2.000000 0.905E-08
9 -154.1731152557 0.000000 0.760E-08 -154.1247557870 2.000000 0.197E-08
10 -154.1731152720 0.000000 0.106E-08 -154.1247557912 2.000000 0.283E-09
11 -154.1731152744 0.000000 0.134E-09 -154.1247557919 2.000000 0.457E-10
12 -154.1731152747 0.000000 0.194E-10 -154.1247557920 2.000000 0.628E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 8.494633 GB ] [ VIRT MEM : 12.701878 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 987.186800 s ] [ CPU TIME: 68706.855566 s ] <<<<< ..
.. >>>>> [ RES MEM : 7.369747 GB ] [ VIRT MEM : 11.478722 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 987.301425 s ] [ CPU TIME: 68712.259839 s ] <<<<< ..
* Energy of state 1 -154.1731152746987
* S^2 of state 1 0.2723318531161016E-10
* Energy of state 2 -154.1247557919832
* S^2 of state 2 1.999999931259834
* Saved determinants 1094138
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.319727 0.7577322
# Total weight 1.319727 1.498940
.. >>>>> [ RES MEM : 7.141476 GB ] [ VIRT MEM : 11.249905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1004.014313 s ] [ CPU TIME: 68943.546586 s ] <<<<< ..
* Number of generators 1071856
.. >>>>> [ RES MEM : 7.141476 GB ] [ VIRT MEM : 11.249905 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1004.016975 s ] [ CPU TIME: 68943.738327 s ] <<<<< ..
* Number of selectors 1071856
* Number of comb teeth 100
* pt2_n_tasks_max 108
* PT2 Energy denominator -154.1731152746987
* PT2 Energy denominator -154.1247557919832
.. >>>>> [ RES MEM : 7.455116 GB ] [ VIRT MEM : 11.562397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1004.883000 s ] [ CPU TIME: 68998.441568 s ] <<<<< ..
* Number of generators 359757
.. >>>>> [ RES MEM : 7.455116 GB ] [ VIRT MEM : 11.562397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1004.884115 s ] [ CPU TIME: 68998.522296 s ] <<<<< ..
* Number of selectors 359757
* Number of comb teeth 100
* pt2_n_tasks_max 36
* Number of tasks 395547
* Number of fragmented tasks 5160
* Number of threads for PT2 72
* Memory (Gb) 12.00614771019667
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2537545669 0.113E-02 0.3974792531 0.0173206042 56.0119
5 -154.2539059650 0.821E-03 0.3990133894 0.0172982164 58.0309
6 -154.2539285234 0.655E-03 0.3994355311 0.0172871904 66.6279
7 -154.2540313859 0.546E-03 0.4006599361 0.0172787299 73.7555
8 -154.2537767038 0.508E-03 0.3992221321 0.0172317232 77.4415
9 -154.2538384948 0.454E-03 0.3988828574 0.0172788869 85.5098
12 -154.2544734824 0.547E-03 0.4014731756 0.0174280210 92.9438
14 -154.2543661273 0.577E-03 0.4010243409 0.0174069210 98.1330
15 -154.2546672066 0.618E-03 0.4026601930 0.0174595903 101.9248
19 -154.2548715306 0.503E-03 0.4035407987 0.0175090670 106.1089
20 -154.2547755829 0.483E-03 0.4030046505 0.0174889737 107.3018
22 -154.2547322779 0.447E-03 0.4027540500 0.0174795748 114.6247
23 -154.2547930128 0.439E-03 0.4030124900 0.0174949891 120.6310
28 -154.2547527066 0.357E-03 0.4026224726 0.0174914623 130.1814
30 -154.2548772982 0.339E-03 0.4033244553 0.0175143234 136.8729
32 -154.2548510135 0.340E-03 0.4032302033 0.0175069801 141.0828
34 -154.2548387505 0.334E-03 0.4030937601 0.0175080337 143.7137
35 -154.2549732684 0.339E-03 0.4037643969 0.0175359626 148.3431
36 -154.2548981118 0.338E-03 0.4033604009 0.0175212017 151.6922
41 -154.2549664756 0.309E-03 0.4038656206 0.0175262301 155.8858
44 -154.2550558680 0.284E-03 0.4041801834 0.0175493090 163.4598
47 -154.2550120805 0.270E-03 0.4038956053 0.0175415939 171.0048
53 -154.2550464087 0.273E-03 0.4039606783 0.0175509919 172.3588
55 -154.2549789837 0.260E-03 0.4035407755 0.0175401523 174.9520
56 -154.2549787787 0.255E-03 0.4034648241 0.0175430911 178.6040
58 -154.2549757406 0.246E-03 0.4035097591 0.0175398653 190.9782
74 -154.2548729943 0.199E-03 0.4031243703 0.0175136688 192.8670
77 -154.2547952213 0.194E-03 0.4027597420 0.0174964390 193.9930
78 -154.2547737952 0.192E-03 0.4026134423 0.0174932335 196.4788
80 -154.2547858095 0.190E-03 0.4026859404 0.0174953743 197.7600
82 -154.2547357898 0.189E-03 0.4024177060 0.0174855834 202.5979
84 -154.2547161282 0.185E-03 0.4022808673 0.0174833440 207.2528
87 -154.2546915290 0.179E-03 0.4021784336 0.0174773713 212.8799
92 -154.2546640226 0.173E-03 0.4020012747 0.0174729743 214.8099
96 -154.2546646752 0.167E-03 0.4020319548 0.0174719998 216.0118
97 -154.2546629038 0.165E-03 0.4020246465 0.0174715692 219.5548
105 -154.2545893707 0.163E-03 0.4016524786 0.0174570183 222.9088
106 -154.2545946417 0.161E-03 0.4017183027 0.0174568414 224.1780
111 -154.2545526238 0.162E-03 0.4015376472 0.0174467322 227.3101
113 -154.2545728090 0.160E-03 0.4016156474 0.0174523258 232.0291
120 -154.2546054617 0.153E-03 0.4017657188 0.0174594815 235.9587
123 -154.2545773464 0.152E-03 0.4016321648 0.0174534973 238.7668
124 -154.2545695993 0.150E-03 0.4016458785 0.0174492182 240.1041
126 -154.2545528250 0.148E-03 0.4016069362 0.0174443580 244.4337
128 -154.2545632648 0.146E-03 0.4016830058 0.0174457399 245.5611
131 -154.2545601627 0.143E-03 0.4017124588 0.0174441706 250.1295
138 -154.2546346337 0.137E-03 0.4021331710 0.0174583676 253.4854
147 -154.2546388184 0.132E-03 0.4022021336 0.0174574785 255.8719
148 -154.2546291259 0.132E-03 0.4021578879 0.0174551965 259.5211
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 9.031231 GB ] [ VIRT MEM : 12.972504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1267.256705 s ] [ CPU TIME: 87678.429551 s ] <<<<< ..
* Number of generators 713412
.. >>>>> [ RES MEM : 9.031231 GB ] [ VIRT MEM : 12.972504 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1267.258673 s ] [ CPU TIME: 87678.569505 s ] <<<<< ..
* Number of selectors 713412
* Number of comb teeth 100
* pt2_n_tasks_max 72
* Number of tasks 814774
* Number of fragmented tasks 9406
* Number of threads for PT2 72
* Memory (Gb) 12.02501318320632
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2017984060 0.121E-02 0.3917554346 0.0159374969 84.4183
4 -154.2016681288 0.849E-03 0.3901196605 0.0159320438 85.7237
5 -154.2017646146 0.652E-03 0.3896698151 0.0159881902 102.2915
7 -154.2018948370 0.545E-03 0.3894493356 0.0160474186 115.2097
8 -154.2017230297 0.504E-03 0.3884927948 0.0160187046 135.3556
9 -154.2015889062 0.466E-03 0.3873239934 0.0160092288 142.1995
12 -154.2011796636 0.443E-03 0.3843996828 0.0159640309 154.0345
18 -154.2016037271 0.388E-03 0.3864873952 0.0160493835 161.0108
19 -154.2016471736 0.364E-03 0.3866128236 0.0160576736 166.8195
20 -154.2017569558 0.362E-03 0.3872670313 0.0160768594 175.3675
24 -154.2016947491 0.354E-03 0.3870432056 0.0160580136 184.7625
25 -154.2017983965 0.356E-03 0.3874781168 0.0160822366 194.5555
27 -154.2017981259 0.337E-03 0.3874242808 0.0160841078 200.6797
28 -154.2017154648 0.335E-03 0.3868644029 0.0160737983 210.9116
29 -154.2016229728 0.336E-03 0.3862926511 0.0160598410 215.7065
30 -154.2016477204 0.326E-03 0.3862577562 0.0160704546 216.9025
32 -154.2016204220 0.314E-03 0.3861300482 0.0160637125 239.8796
34 -154.2016243759 0.296E-03 0.3860397639 0.0160698349 242.0205
40 -154.2015454641 0.258E-03 0.3857039829 0.0160536198 251.4925
42 -154.2016418675 0.258E-03 0.3863791670 0.0160648852 256.9106
43 -154.2016764275 0.249E-03 0.3866504524 0.0160688006 268.9335
45 -154.2017265839 0.242E-03 0.3868544525 0.0160801434 270.8565
47 -154.2017695646 0.237E-03 0.3871838303 0.0160834538 280.1055
51 -154.2017384484 0.230E-03 0.3868699046 0.0160836588 281.5925
52 -154.2017473019 0.226E-03 0.3870507890 0.0160807876 283.0115
55 -154.2017023905 0.207E-03 0.3868721583 0.0160694433 286.0606
56 -154.2016515540 0.210E-03 0.3866493038 0.0160576961 292.8355
60 -154.2016649009 0.207E-03 0.3869215339 0.0160526509 301.3505
62 -154.2016553223 0.201E-03 0.3868263860 0.0160529245 304.0945
63 -154.2016644973 0.198E-03 0.3868137007 0.0160567381 309.0805
65 -154.2016979954 0.190E-03 0.3869572167 0.0160647918 310.4337
68 -154.2016966769 0.180E-03 0.3868778977 0.0160675102 317.6647
74 -154.2017248150 0.162E-03 0.3870481379 0.0160727053 319.3637
76 -154.2017094984 0.158E-03 0.3869340030 0.0160708671 333.2635
80 -154.2016552595 0.160E-03 0.3866835103 0.0160599963 338.2846
81 -154.2016710283 0.156E-03 0.3868500114 0.0160593856 350.7946
86 -154.2017162764 0.156E-03 0.3871464993 0.0160661116 360.0235
94 -154.2016421283 0.144E-03 0.3867556728 0.0160514116 361.3795
95 -154.2016324454 0.143E-03 0.3867063104 0.0160493639 364.9067
98 -154.2016327585 0.139E-03 0.3866816089 0.0160504622 370.9896
102 -154.2016667550 0.130E-03 0.3867656292 0.0160601704 383.2255
107 -154.2016622611 0.127E-03 0.3867127061 0.0160604801 385.3118
113 -154.2016358088 0.127E-03 0.3866017521 0.0160545375 392.4018
115 -154.2016131145 0.127E-03 0.3865014842 0.0160491151 401.1332
119 -154.2015988760 0.123E-03 0.3863222238 0.0160497476 404.4462
120 -154.2015988899 0.119E-03 0.3864437614 0.0160447454 407.8948
122 -154.2015893874 0.118E-03 0.3864244768 0.0160422355 414.5775
127 -154.2015657561 0.116E-03 0.3863071011 0.0160381407 424.3080
========== ================= =========== =============== =============== =================
n_d = 1547344
Using pt2-matching weight in selection
# PT2 weight 1.319727 0.7577322
# Total weight 1.319727 1.498940
.. >>>>> [ RES MEM : 8.976498 GB ] [ VIRT MEM : 12.668663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1696.134978 s ] [ CPU TIME: 118228.311392 s ] <<<<< ..
* Number of generators 1071856
.. >>>>> [ RES MEM : 8.976498 GB ] [ VIRT MEM : 12.668663 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1696.137630 s ] [ CPU TIME: 118228.499807 s ] <<<<< ..
* Number of selectors 1071856
* Number of comb teeth 100
* pt2_n_tasks_max 108
Using pt2-matching weight in selection
# PT2 weight 1.444316 0.6923692
# Total weight 1.444316 1.369640
* Correlation ratio 0.8646995482344998
Summary at N_det = 1094138
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.17311527 -154.12475579
# Excit. (au) 0.00000000 0.04835948
# Excit. (eV) 0.00000000 1.31592907
# PT2 -0.08151385 0.00013177 -0.07680996 0.00011567
# rPT2 -0.08011542 0.00012951 -0.07559752 0.00011384
#
# E+PT2 -154.25462913 0.00013177 -154.20156576 0.00011567
# E+rPT2 -154.25323070 0.00012951 -154.20035331 0.00011384
# Excit. (au) 0.00000000 0.00018636 0.05306337 0.00017534
# Excit. (eV) 0.00000000 0.00507103 1.44392840 0.00477119
# ============ ============================= =============================
N_det = 1094138
N_states = 2
N_sop = 81588
* State 1
< S^2 > = 2.723318531161016E-011
E = -154.173115274699
Variance = 0.402157887931649
PT norm = 0.132118115564528
PT2 = -8.151385121031848E-002
rPT2 = -8.011542080074019E-002
E+PT2 = -154.254629125909 +/- 1.317742321579403E-004
E+rPT2 = -154.253230695499 +/- 1.295135477379019E-004
* State 2
< S^2 > = 1.99999993125983
E = -154.124755791983
Variance = 0.386307101122939
PT norm = 0.126641780870253
PT2 = -7.680996410415800E-002
rPT2 = -7.559752043768087E-002
E+PT2 = -154.201565756087 +/- 1.156676200893959E-004
E+rPT2 = -154.200353312421 +/- 1.138418091411744E-004
-----
Variational Energy difference (au | eV)
Delta E = 4.835948271545476E-002 1.31592906553872
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.306336982161525E-002 1.44392840334039
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.287738307853829E-002 1.43886744430449
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.706403458364
Vee = 148.681045489196
Vecp = 0.000000000000000E+000
T = 154.013670914428
State 2
---------
Vnn = 98.8385717800406
Ven = -555.445251678349
Vee = 148.452896844004
Vecp = 0.000000000000000E+000
T = 154.029027262321
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0905 -154.26500634
-0.1042 -154.26692307
-0.1316 -154.26532977
-0.1801 -154.26351868
-0.2469 -154.26304225
-0.3316 -154.26243474
-0.5127 -154.26942565
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0842 -154.20942281 0.05558353 1.51250560
-0.0987 -154.21099475 0.05592832 1.52188759
-0.1299 -154.21076108 0.05456869 1.48489037
-0.1818 -154.21022012 0.05329857 1.45032841
-0.2482 -154.21073625 0.05230601 1.42331947
-0.3325 -154.21084161 0.05159313 1.40392105
-0.5033 -154.20886578 0.06055987 1.64791858
=========== =================== =================== ===================
* Number of unique beta determinants 255675
* Number of unique alpha determinants 255675
.. >>>>> [ RES MEM : 9.099606 GB ] [ VIRT MEM : 13.066574 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 1749.523604 s ] [ CPU TIME: 121968.609288 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 2624245
* Number of threads for diagonalization 72
* Memory(Gb) 4.235710710287094
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1637373605 0.007541 0.130E-01 -154.0670346017 1.999939 0.379E-01
2 -154.1804598640 0.001121 0.150E-02 -154.1239916671 2.000097 0.271E-02
3 -154.1829106165 0.000233 0.223E-03 -154.1299104234 1.999944 0.391E-03
4 -154.1833699816 0.000034 0.738E-04 -154.1306576998 1.999967 0.793E-04
5 -154.1834686382 0.000005 0.155E-04 -154.1307639993 1.999990 0.136E-04
6 -154.1835179919 0.000002 0.543E-05 -154.1307845671 1.999989 0.187E-05
7 -154.1835315691 0.000000 0.119E-05 -154.1307884739 1.999994 0.401E-06
8 -154.1835342145 0.000000 0.274E-06 -154.1307895163 1.999999 0.121E-06
9 -154.1835348146 0.000000 0.572E-07 -154.1307897972 2.000000 0.279E-07
10 -154.1835349457 0.000000 0.114E-07 -154.1307898595 2.000000 0.608E-08
11 -154.1835349720 0.000000 0.186E-08 -154.1307898741 2.000000 0.151E-08
12 -154.1835349763 0.000000 0.276E-09 -154.1307898771 2.000000 0.232E-09
13 -154.1835349769 -0.000000 0.454E-10 -154.1307898777 2.000000 0.398E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 10.950031 GB ] [ VIRT MEM : 14.973530 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2416.525882 s ] [ CPU TIME: 167742.141895 s ] <<<<< ..
.. >>>>> [ RES MEM : 8.134544 GB ] [ VIRT MEM : 12.039925 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2416.853035 s ] [ CPU TIME: 167749.025709 s ] <<<<< ..
* Energy of state 1 -154.1835349768781
* S^2 of state 1 -0.1209185523606945E-09
* Energy of state 2 -154.1307898776860
* S^2 of state 2 1.999999930052760
* Saved determinants 2624245
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.444316 0.6923692
# Total weight 1.444316 1.354981
.. >>>>> [ RES MEM : 7.759331 GB ] [ VIRT MEM : 11.665890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2456.719579 s ] [ CPU TIME: 168244.181585 s ] <<<<< ..
* Number of generators 2561877
.. >>>>> [ RES MEM : 7.759331 GB ] [ VIRT MEM : 11.665890 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2456.725465 s ] [ CPU TIME: 168244.599864 s ] <<<<< ..
* Number of selectors 2561877
* Number of comb teeth 100
* pt2_n_tasks_max 257
* PT2 Energy denominator -154.1835349768781
* PT2 Energy denominator -154.1307898776860
.. >>>>> [ RES MEM : 8.644875 GB ] [ VIRT MEM : 12.557510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2459.132979 s ] [ CPU TIME: 168364.455855 s ] <<<<< ..
* Number of generators 1074349
.. >>>>> [ RES MEM : 8.644875 GB ] [ VIRT MEM : 12.557510 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2459.135646 s ] [ CPU TIME: 168364.648031 s ] <<<<< ..
* Number of selectors 1074349
* Number of comb teeth 100
* pt2_n_tasks_max 108
* Number of tasks 1158235
* Number of fragmented tasks 5662
* Number of threads for PT2 72
* Memory (Gb) 27.95652021180838
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2540959742 0.103E-02 0.3603090887 0.0145562645 172.4048
4 -154.2544945262 0.852E-03 0.3620271953 0.0146521804 183.2285
6 -154.2552535051 0.779E-03 0.3653312290 0.0148229201 199.9726
7 -154.2553854134 0.651E-03 0.3658497224 0.0148558774 224.7099
9 -154.2552889571 0.494E-03 0.3658735354 0.0148173508 234.2038
12 -154.2557492543 0.428E-03 0.3684599935 0.0149037092 242.9896
14 -154.2560655294 0.413E-03 0.3705223511 0.0149511450 254.9417
15 -154.2561992663 0.411E-03 0.3710141660 0.0149841048 260.8016
19 -154.2560202288 0.337E-03 0.3697239754 0.0149661949 286.4615
23 -154.2558061692 0.292E-03 0.3685582599 0.0149295563 302.2957
27 -154.2557051606 0.285E-03 0.3683202971 0.0148967288 314.0386
28 -154.2556589132 0.278E-03 0.3680605669 0.0148869796 334.7985
30 -154.2557007416 0.255E-03 0.3680967688 0.0149004502 340.5313
32 -154.2557696997 0.316E-03 0.3683172590 0.0149183879 353.6548
41 -154.2557820201 0.280E-03 0.3680234933 0.0149297559 379.9620
43 -154.2556779642 0.276E-03 0.3673119996 0.0149153704 402.4536
46 -154.2556666131 0.255E-03 0.3673742540 0.0149072795 430.6579
62 -154.2557249351 0.225E-03 0.3676635315 0.0149160237 432.3307
65 -154.2556735732 0.216E-03 0.3674102615 0.0149056279 444.1667
71 -154.2557565071 0.207E-03 0.3677637616 0.0149246572 448.7248
78 -154.2558622650 0.204E-03 0.3682432216 0.0149477277 454.3030
82 -154.2558091801 0.201E-03 0.3680502759 0.0149345910 466.6210
86 -154.2559037128 0.221E-03 0.3684395037 0.0149566904 481.2034
87 -154.2558829851 0.217E-03 0.3683354368 0.0149524179 486.6331
92 -154.2559285254 0.224E-03 0.3685330672 0.0149641370 488.4606
93 -154.2559027781 0.220E-03 0.3683906699 0.0149591150 498.2987
96 -154.2558405639 0.216E-03 0.3680284708 0.0149479757 503.4765
105 -154.2558038395 0.199E-03 0.3678460082 0.0149404913 530.3785
120 -154.2558346981 0.187E-03 0.3679007889 0.0149502001 539.2750
122 -154.2558541116 0.187E-03 0.3679719152 0.0149548007 551.4689
131 -154.2558229536 0.180E-03 0.3678512772 0.0149469602 558.6015
135 -154.2558103223 0.177E-03 0.3677775104 0.0149450353 572.1109
142 -154.2558764759 0.176E-03 0.3680323607 0.0149610581 577.5258
143 -154.2558801483 0.175E-03 0.3680645390 0.0149615054 579.3108
147 -154.2558792969 0.172E-03 0.3680358141 0.0149618851 582.2171
149 -154.2559368187 0.173E-03 0.3683688833 0.0149719032 615.3535
163 -154.2559758971 0.163E-03 0.3686593265 0.0149763751 620.6544
172 -154.2559142361 0.162E-03 0.3683478827 0.0149637488 638.0025
184 -154.2559523505 0.148E-03 0.3685921367 0.0149695540 642.4605
186 -154.2559523809 0.147E-03 0.3685941778 0.0149693485 646.4037
188 -154.2559721095 0.146E-03 0.3687020374 0.0149730291 647.4468
190 -154.2559581528 0.146E-03 0.3686341875 0.0149700755 651.6699
191 -154.2559491522 0.145E-03 0.3685915386 0.0149681328 653.1906
198 -154.2559146435 0.141E-03 0.3684998383 0.0149583328 670.0536
199 -154.2559045758 0.140E-03 0.3684313527 0.0149566924 674.0655
220 -154.2559250025 0.132E-03 0.3685679538 0.0149598018 681.9918
221 -154.2559157374 0.131E-03 0.3685310713 0.0149575980 713.2286
234 -154.2559008272 0.126E-03 0.3683663223 0.0149580893 718.8862
257 -154.2558865426 0.118E-03 0.3683093458 0.0149547278 728.5991
270 -154.2559197201 0.114E-03 0.3684884561 0.0149615721 732.8511
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 10.012363 GB ] [ VIRT MEM : 13.618809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3198.655156 s ] [ CPU TIME: 220896.122134 s ] <<<<< ..
* Number of generators 1490621
.. >>>>> [ RES MEM : 10.012363 GB ] [ VIRT MEM : 13.618809 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 3198.658742 s ] [ CPU TIME: 220896.376929 s ] <<<<< ..
* Number of selectors 1490621
* Number of comb teeth 100
* pt2_n_tasks_max 150
* Number of tasks 1676047
* Number of fragmented tasks 9844
* Number of threads for PT2 72
* Memory (Gb) 27.97871157776564
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2029862153 0.222E-02 0.3739230161 0.0146253976 209.5672
5 -154.2031099574 0.116E-02 0.3727936231 0.0147034486 218.7531
6 -154.2032699676 0.950E-03 0.3734718751 0.0147402634 220.1547
7 -154.2028304821 0.919E-03 0.3710056437 0.0146585724 252.2480
9 -154.2025787748 0.712E-03 0.3697543595 0.0146150318 278.1536
11 -154.2024516148 0.583E-03 0.3686325265 0.0146134778 287.2931
12 -154.2022122356 0.585E-03 0.3670999096 0.0145762670 305.6577
14 -154.2019749368 0.539E-03 0.3660275463 0.0145189178 344.7852
19 -154.2018249369 0.394E-03 0.3646567387 0.0145092594 367.9771
20 -154.2018194091 0.374E-03 0.3645710461 0.0145103483 396.5111
24 -154.2017317770 0.331E-03 0.3640682322 0.0144924219 418.2540
28 -154.2019738516 0.314E-03 0.3653874542 0.0145385416 452.2551
32 -154.2021147556 0.286E-03 0.3661724864 0.0145655687 476.3843
34 -154.2022578749 0.305E-03 0.3669249394 0.0145929882 501.4691
39 -154.2020710595 0.272E-03 0.3658668874 0.0145605432 504.0351
41 -154.2020505665 0.284E-03 0.3656065875 0.0145617868 529.2632
42 -154.2021582758 0.297E-03 0.3661727633 0.0145821094 538.2291
43 -154.2021472450 0.290E-03 0.3659622868 0.0145852159 584.9423
55 -154.2020722771 0.268E-03 0.3656792771 0.0145655621 598.0684
62 -154.2020077077 0.247E-03 0.3652690983 0.0145551977 620.9741
63 -154.2020446914 0.246E-03 0.3654801776 0.0145619200 623.5111
69 -154.2021311168 0.230E-03 0.3659986077 0.0145761149 656.6121
74 -154.2021994787 0.220E-03 0.3662384528 0.0145940124 664.1406
75 -154.2021916593 0.217E-03 0.3661874571 0.0145926123 669.0371
77 -154.2021468669 0.219E-03 0.3660078750 0.0145819814 674.1911
80 -154.2020744543 0.216E-03 0.3656533083 0.0145672366 688.6287
81 -154.2020949222 0.208E-03 0.3657885291 0.0145701926 696.2501
82 -154.2020988619 0.205E-03 0.3657696292 0.0145725319 747.0960
113 -154.2022023435 0.155E-03 0.3662193026 0.0145959584 762.8603
118 -154.2022084784 0.151E-03 0.3662139217 0.0145984311 770.2233
122 -154.2022465581 0.148E-03 0.3664070413 0.0146062835 778.5161
125 -154.2022900300 0.147E-03 0.3666610541 0.0146137663 796.6237
126 -154.2023113438 0.148E-03 0.3667731600 0.0146178420 815.2171
129 -154.2022987039 0.145E-03 0.3667098782 0.0146153893 817.1513
136 -154.2023049747 0.138E-03 0.3667742093 0.0146152129 828.6942
137 -154.2023016774 0.137E-03 0.3667810824 0.0146139464 834.2902
143 -154.2023248959 0.132E-03 0.3668838156 0.0146187409 835.4432
144 -154.2023288531 0.131E-03 0.3668756690 0.0146204943 853.1188
146 -154.2023291836 0.129E-03 0.3668897048 0.0146201749 857.6926
153 -154.2023016413 0.126E-03 0.3667563082 0.0146146738 859.3198
154 -154.2023017472 0.126E-03 0.3667575181 0.0146147300 860.6287
155 -154.2023279768 0.128E-03 0.3669022671 0.0146196935 875.9337
160 -154.2023226798 0.124E-03 0.3668709504 0.0146189558 885.4475
165 -154.2023068378 0.119E-03 0.3667986579 0.0146154911 904.6815
========== ================= =========== =============== =============== =================
n_d = 3711242
Using pt2-matching weight in selection
# PT2 weight 1.444316 0.6923692
# Total weight 1.444316 1.354981
.. >>>>> [ RES MEM : 10.013866 GB ] [ VIRT MEM : 13.319065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4113.568166 s ] [ CPU TIME: 285822.572265 s ] <<<<< ..
* Number of generators 2561877
.. >>>>> [ RES MEM : 10.013866 GB ] [ VIRT MEM : 13.319065 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4113.574213 s ] [ CPU TIME: 285823.001026 s ] <<<<< ..
* Number of selectors 2561877
* Number of comb teeth 100
* pt2_n_tasks_max 257
Using pt2-matching weight in selection
# PT2 weight 1.326018 0.7541376
# Total weight 1.326018 1.475863
* Correlation ratio 0.8798862995896132
Summary at N_det = 2624245
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.18353498 -154.13078988
# Excit. (au) 0.00000000 0.05274510
# Excit. (eV) 0.00000000 1.43526782
# PT2 -0.07238474 0.00011366 -0.07153569 0.00012018
# rPT2 -0.07131772 0.00011198 -0.07050493 0.00011845
#
# E+PT2 -154.25591972 0.00011366 -154.20232557 0.00012018
# E+rPT2 -154.25485269 0.00011198 -154.20129481 0.00011845
# Excit. (au) 0.00000000 0.00016074 0.05359415 0.00016542
# Excit. (eV) 0.00000000 0.00437391 1.45837177 0.00450122
# ============ ============================= =============================
N_det = 2624245
N_states = 2
N_sop = 148995
* State 1
< S^2 > = -1.209185523606945E-010
E = -154.183534976878
Variance = 0.368488456128717
PT norm = 0.122317505331735
PT2 = -7.238474326802206E-002
rPT2 = -7.131771808611470E-002
E+PT2 = -154.255919720146 +/- 1.136589545135116E-004
E+rPT2 = -154.254852694964 +/- 1.119835052248940E-004
* State 2
< S^2 > = 1.99999993005276
E = -154.130789877686
Variance = 0.366885068690977
PT norm = 0.120911845241812
PT2 = -7.153568904404763E-002
rPT2 = -7.050492993052447E-002
E+PT2 = -154.202325566730 +/- 1.201845807341329E-004
E+rPT2 = -154.201294807617 +/- 1.184528388084993E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.274509919217962E-002 1.43526781500353
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.359415341615408E-002 1.45837176626208
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.355788734775047E-002 1.45738491589013
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.709511394463
Vee = 148.654869195225
Vecp = 0.000000000000000E+000
T = 154.032535442320
State 2
---------
Vnn = 98.8385717800406
Ven = -555.448862980442
Vee = 148.439455201144
Vecp = 0.000000000000000E+000
T = 154.040046121571
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0801 -154.26800128
-0.0905 -154.26645695
-0.1042 -154.26702485
-0.1316 -154.26577760
-0.1801 -154.26408890
-0.2469 -154.26349212
-0.3316 -154.26285780
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0756 -154.21432944 0.05367183 1.46048556
-0.0842 -154.21118326 0.05527369 1.50407432
-0.0987 -154.21137941 0.05564544 1.51419012
-0.1299 -154.21097375 0.05480385 1.49128933
-0.1818 -154.21041532 0.05367358 1.46053306
-0.2482 -154.21080493 0.05268720 1.43369219
-0.3325 -154.21088131 0.05197649 1.41435289
=========== =================== =================== ===================
* Number of unique beta determinants 542930
* Number of unique alpha determinants 542930
.. >>>>> [ RES MEM : 10.818810 GB ] [ VIRT MEM : 15.068146 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4334.299345 s ] [ CPU TIME: 301159.295417 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 6335720
* Number of threads for diagonalization 72
* Memory(Gb) 10.00647712871432
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1835349787 0.000000 0.196E-02 -154.1307898785 2.000000 0.124E-02
2 -154.1906639904 0.000001 0.314E-03 -154.1357703143 2.000000 0.979E-04
3 -154.1909475551 0.000000 0.408E-04 -154.1358878254 2.000000 0.163E-04
4 -154.1910197064 0.000000 0.935E-05 -154.1359118703 2.000000 0.156E-05
5 -154.1910422275 0.000000 0.352E-05 -154.1359157991 2.000000 0.325E-06
6 -154.1910511524 0.000000 0.141E-05 -154.1359166729 2.000000 0.113E-06
7 -154.1910553620 0.000000 0.608E-06 -154.1359169332 2.000000 0.227E-07
8 -154.1910566475 0.000000 0.117E-06 -154.1359169970 2.000000 0.485E-08
9 -154.1910569196 0.000000 0.335E-07 -154.1359170095 2.000000 0.983E-09
10 -154.1910569904 0.000000 0.919E-08 -154.1359170120 2.000000 0.185E-09
11 -154.1910570113 0.000000 0.175E-08 -154.1359170125 2.000000 0.352E-10
12 -154.1910570153 0.000000 0.272E-09 -154.1359170126 2.000000 0.629E-11
13 -154.1910570159 0.000000 0.414E-10 -154.1359170126 2.000000 0.130E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 17.518726 GB ] [ VIRT MEM : 22.030602 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7205.113673 s ] [ CPU TIME: 497216.679365 s ] <<<<< ..
.. >>>>> [ RES MEM : 10.532444 GB ] [ VIRT MEM : 14.760078 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7205.969781 s ] [ CPU TIME: 497224.141410 s ] <<<<< ..
* Energy of state 1 -154.1910570159251
* S^2 of state 1 0.2797574311628189E-10
* Energy of state 2 -154.1359170125758
* S^2 of state 2 2.000000064190655
* Saved determinants 6335720
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.326018 0.7541376
# Total weight 1.326018 1.463746
.. >>>>> [ RES MEM : 10.575043 GB ] [ VIRT MEM : 14.828678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7302.202960 s ] [ CPU TIME: 498302.401420 s ] <<<<< ..
* Number of generators 6161372
.. >>>>> [ RES MEM : 10.575043 GB ] [ VIRT MEM : 14.828678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7302.216670 s ] [ CPU TIME: 498303.373031 s ] <<<<< ..
* Number of selectors 6161372
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1910570159251
* PT2 Energy denominator -154.1359170125758
.. >>>>> [ RES MEM : 12.731071 GB ] [ VIRT MEM : 16.992764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7307.981554 s ] [ CPU TIME: 498545.030966 s ] <<<<< ..
* Number of generators 2657101
.. >>>>> [ RES MEM : 12.731071 GB ] [ VIRT MEM : 16.992764 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 7307.987324 s ] [ CPU TIME: 498545.036670 s ] <<<<< ..
* Number of selectors 2657101
* Number of comb teeth 100
* pt2_n_tasks_max 266
* Number of tasks 2834316
* Number of fragmented tasks 6081
* Number of threads for PT2 72
* Memory (Gb) 28.82296633075923
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2548663647 0.184E-02 0.3331352419 0.0128031969 368.1398
4 -154.2551101675 0.128E-02 0.3344796809 0.0128462416 426.2979
5 -154.2558560826 0.123E-02 0.3389441282 0.0129765015 446.5156
6 -154.2559249651 0.104E-02 0.3387263780 0.0130106656 506.3040
7 -154.2561876981 0.893E-03 0.3390787001 0.0131005379 542.6658
8 -154.2568592158 0.102E-02 0.3425264401 0.0132414508 561.9377
9 -154.2567526325 0.863E-03 0.3424529346 0.0132025625 629.3609
12 -154.2571687672 0.751E-03 0.3446177439 0.0132860737 641.5321
14 -154.2572318675 0.636E-03 0.3452963533 0.0132850497 654.9070
15 -154.2572498408 0.592E-03 0.3453598635 0.0132881378 692.6336
17 -154.2571554675 0.527E-03 0.3450203596 0.0132611769 700.9587
19 -154.2570909077 0.476E-03 0.3445453112 0.0132509962 767.3496
22 -154.2568283422 0.445E-03 0.3434733726 0.0131871611 824.6752
27 -154.2567191871 0.370E-03 0.3425250795 0.0131793144 870.7416
29 -154.2566040072 0.364E-03 0.3420422105 0.0131520107 911.8253
31 -154.2568588370 0.397E-03 0.3432535226 0.0132069459 943.6196
34 -154.2568550155 0.374E-03 0.3433449766 0.0132027466 966.6005
38 -154.2569022937 0.364E-03 0.3434578353 0.0132157749 981.9906
39 -154.2568326383 0.361E-03 0.3430456061 0.0132032491 999.1827
42 -154.2567754712 0.334E-03 0.3426806114 0.0131941927 1033.1596
43 -154.2567711602 0.332E-03 0.3427653562 0.0131902014 1057.2895
44 -154.2568043526 0.326E-03 0.3428947972 0.0131981367 1091.4697
48 -154.2568768790 0.301E-03 0.3433832158 0.0132097302 1102.7876
60 -154.2569690944 0.266E-03 0.3439578565 0.0132250761 1107.6388
62 -154.2569308284 0.262E-03 0.3436939639 0.0132194699 1120.1636
63 -154.2569327191 0.258E-03 0.3436998031 0.0132198679 1128.8243
68 -154.2569509827 0.253E-03 0.3437513070 0.0132252690 1153.4770
75 -154.2569099370 0.238E-03 0.3436632831 0.0132117363 1188.9333
80 -154.2568773448 0.247E-03 0.3435564414 0.0132032902 1199.1138
82 -154.2568585246 0.241E-03 0.3434751558 0.0131989428 1252.6536
93 -154.2568412740 0.224E-03 0.3434407846 0.0131926448 1265.4646
96 -154.2569150844 0.220E-03 0.3437360952 0.0132100633 1276.4090
100 -154.2568959545 0.213E-03 0.3436797800 0.0132046333 1294.7768
105 -154.2568698923 0.204E-03 0.3436025797 0.0131975531 1316.4056
111 -154.2567886567 0.203E-03 0.3432295152 0.0131797594 1325.4730
114 -154.2567898711 0.200E-03 0.3432451608 0.0131794840 1334.5822
115 -154.2567987599 0.198E-03 0.3433026881 0.0131808284 1344.9383
118 -154.2567947352 0.194E-03 0.3432897756 0.0131796854 1362.4119
124 -154.2567319830 0.192E-03 0.3430336037 0.0131652470 1364.8356
125 -154.2567123306 0.191E-03 0.3429290817 0.0131614956 1381.4879
127 -154.2567381266 0.192E-03 0.3430362271 0.0131672845 1386.1080
128 -154.2567653863 0.192E-03 0.3431371661 0.0131741125 1412.4486
134 -154.2567796048 0.184E-03 0.3431658458 0.0131785249 1430.1926
143 -154.2567762746 0.187E-03 0.3431207002 0.0131787122 1449.2045
145 -154.2567838560 0.184E-03 0.3431627053 0.0131799424 1456.7385
149 -154.2567567948 0.181E-03 0.3430406657 0.0131740488 1475.8436
155 -154.2568117932 0.184E-03 0.3433003921 0.0131860576 1488.2526
156 -154.2567889302 0.185E-03 0.3431763424 0.0131815507 1524.3392
167 -154.2568145026 0.179E-03 0.3433636524 0.0131846247 1532.3654
169 -154.2568121168 0.176E-03 0.3433656485 0.0131838550 1545.9379
172 -154.2568395902 0.174E-03 0.3435251577 0.0131884994 1556.8036
174 -154.2568312597 0.172E-03 0.3435056153 0.0131861245 1576.4808
181 -154.2568695878 0.170E-03 0.3437421301 0.0131923619 1598.2465
188 -154.2568677679 0.165E-03 0.3437342112 0.0131919701 1605.5671
192 -154.2568751171 0.162E-03 0.3437452047 0.0131941018 1613.9576
197 -154.2568750100 0.159E-03 0.3437785382 0.0131927896 1618.3129
201 -154.2568646503 0.158E-03 0.3437716410 0.0131891430 1640.3566
203 -154.2568464935 0.157E-03 0.3436674175 0.0131857593 1648.7475
208 -154.2568246727 0.154E-03 0.3435786382 0.0131806840 1652.9037
216 -154.2568105890 0.150E-03 0.3434238890 0.0131801751 1666.8780
218 -154.2568145743 0.148E-03 0.3434092237 0.0131821647 1679.0936
222 -154.2568212550 0.148E-03 0.3434552098 0.0131830974 1683.1781
224 -154.2568155727 0.145E-03 0.3434233470 0.0131820309 1692.9373
229 -154.2568108770 0.143E-03 0.3433916839 0.0131813873 1700.5537
230 -154.2568356803 0.144E-03 0.3435283362 0.0131860771 1702.5707
231 -154.2568401607 0.144E-03 0.3435519855 0.0131869797 1736.9695
248 -154.2568464580 0.141E-03 0.3435577428 0.0131891304 1759.1076
257 -154.2568605885 0.139E-03 0.3436256101 0.0131921377 1762.9565
260 -154.2568876203 0.139E-03 0.3437642461 0.0131974139 1781.0993
267 -154.2568888416 0.136E-03 0.3437990183 0.0131969971 1784.9560
272 -154.2568903307 0.134E-03 0.3438107812 0.0131971263 1806.6252
280 -154.2568817682 0.131E-03 0.3437604537 0.0131956170 1810.0136
281 -154.2568855617 0.130E-03 0.3437751981 0.0131965672 1819.9129
288 -154.2568649717 0.129E-03 0.3436560732 0.0131930286 1825.1063
290 -154.2568599483 0.128E-03 0.3436431251 0.0131916279 1840.1340
292 -154.2568444363 0.128E-03 0.3435595426 0.0131885894 1843.6215
298 -154.2568343712 0.126E-03 0.3434922210 0.0131872669 1853.0231
307 -154.2568350228 0.123E-03 0.3434901939 0.0131875153 1855.4134
308 -154.2568375279 0.123E-03 0.3434981586 0.0131881777 1867.6313
316 -154.2568028003 0.121E-03 0.3433222879 0.0131814122 1899.9773
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 14.399948 GB ] [ VIRT MEM : 18.357803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9221.979424 s ] [ CPU TIME: 634438.372791 s ] <<<<< ..
* Number of generators 3509936
.. >>>>> [ RES MEM : 14.399948 GB ] [ VIRT MEM : 18.357803 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9221.986937 s ] [ CPU TIME: 634438.380234 s ] <<<<< ..
* Number of selectors 3509936
* Number of comb teeth 100
* pt2_n_tasks_max 351
* Number of tasks 3870322
* Number of fragmented tasks 10171
* Number of threads for PT2 72
* Memory (Gb) 28.86839054793120
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2029882203 0.157E-02 0.3495621805 0.0134499044 410.5505
4 -154.2033103999 0.112E-02 0.3510671358 0.0135361264 441.5005
5 -154.2029050119 0.925E-03 0.3475792502 0.0135242772 498.6046
6 -154.2025529606 0.832E-03 0.3460955285 0.0134327328 624.9961
8 -154.2025594531 0.601E-03 0.3464312239 0.0134209110 645.8765
9 -154.2022714376 0.606E-03 0.3447438989 0.0133710133 727.7905
10 -154.2025717024 0.583E-03 0.3464997855 0.0134261050 751.8765
12 -154.2025290954 0.557E-03 0.3464814754 0.0134089239 767.0995
13 -154.2026422998 0.524E-03 0.3472889733 0.0134226433 834.7761
18 -154.2031232520 0.435E-03 0.3496065686 0.0135263738 894.8215
19 -154.2029898144 0.443E-03 0.3487994240 0.0135043605 930.7635
20 -154.2029629385 0.421E-03 0.3485859902 0.0135008846 1039.6715
23 -154.2030624318 0.424E-03 0.3487908123 0.0135308908 1045.9645
25 -154.2030098077 0.383E-03 0.3486445636 0.0135159891 1102.2706
28 -154.2029921263 0.359E-03 0.3485766617 0.0135100388 1166.2879
29 -154.2029533035 0.348E-03 0.3483893102 0.0135012372 1220.2626
32 -154.2030557050 0.331E-03 0.3490583167 0.0135157808 1248.2140
34 -154.2030188479 0.317E-03 0.3487321139 0.0135126903 1332.2495
39 -154.2031278678 0.288E-03 0.3493686175 0.0135329030 1349.8232
40 -154.2030883612 0.284E-03 0.3491778177 0.0135242021 1379.8475
42 -154.2030914658 0.270E-03 0.3492737909 0.0135218087 1456.9055
43 -154.2030381562 0.269E-03 0.3489820006 0.0135122556 1495.6736
47 -154.2030376814 0.249E-03 0.3490606658 0.0135095590 1589.4275
58 -154.2030387899 0.219E-03 0.3489040088 0.0135159633 1596.1201
62 -154.2030264222 0.215E-03 0.3488671503 0.0135118150 1608.2990
63 -154.2030328813 0.212E-03 0.3488827132 0.0135138930 1624.2045
67 -154.2030220575 0.207E-03 0.3488541562 0.0135104384 1626.0845
68 -154.2029962667 0.208E-03 0.3485578903 0.0135118433 1651.9916
71 -154.2029803053 0.201E-03 0.3485274939 0.0135063943 1719.3475
74 -154.2030034598 0.199E-03 0.3486972314 0.0135087522 1756.6797
80 -154.2028996667 0.193E-03 0.3481787160 0.0134883360 1766.7829
83 -154.2029040325 0.191E-03 0.3481329553 0.0134914043 1778.8899
84 -154.2028910067 0.189E-03 0.3480660701 0.0134892212 1807.6889
85 -154.2028639516 0.189E-03 0.3478943975 0.0134850379 1815.3319
93 -154.2029115635 0.179E-03 0.3482063758 0.0134916159 1818.4625
96 -154.2029124033 0.176E-03 0.3482141356 0.0134917299 1840.8549
101 -154.2029452743 0.168E-03 0.3483980615 0.0134969549 1846.0384
103 -154.2029264839 0.166E-03 0.3483224894 0.0134924047 1852.4925
104 -154.2029642546 0.169E-03 0.3485239726 0.0134996175 1860.2175
107 -154.2029446869 0.168E-03 0.3484583728 0.0134944641 1882.1395
110 -154.2029073497 0.172E-03 0.3482598165 0.0134872158 1910.8648
113 -154.2028854629 0.169E-03 0.3481392175 0.0134834178 1925.4615
118 -154.2028604096 0.164E-03 0.3479996799 0.0134785760 1934.5325
120 -154.2028857618 0.162E-03 0.3481495722 0.0134830295 1942.5680
123 -154.2028823870 0.161E-03 0.3481018266 0.0134834941 1960.0519
125 -154.2028813302 0.159E-03 0.3481110076 0.0134830099 1974.2545
127 -154.2028822912 0.158E-03 0.3481384077 0.0134823235 1976.5021
128 -154.2028667599 0.157E-03 0.3480466641 0.0134796384 2020.3926
135 -154.2028777313 0.154E-03 0.3481903301 0.0134785606 2030.7245
137 -154.2028696249 0.153E-03 0.3481829870 0.0134758017 2045.2265
139 -154.2028774315 0.151E-03 0.3482363388 0.0134768041 2065.8807
144 -154.2028966499 0.146E-03 0.3483538947 0.0134797200 2079.9179
148 -154.2028937433 0.144E-03 0.3484179860 0.0134765084 2108.4035
153 -154.2029029730 0.140E-03 0.3485211182 0.0134766366 2128.1813
154 -154.2029271211 0.139E-03 0.3486979500 0.0134796040 2144.3946
158 -154.2029324489 0.138E-03 0.3487298954 0.0134806474 2155.8865
160 -154.2029286224 0.136E-03 0.3487180539 0.0134795347 2163.9448
162 -154.2029427701 0.136E-03 0.3488192127 0.0134812142 2175.8920
163 -154.2029339128 0.135E-03 0.3487695867 0.0134796012 2180.5805
165 -154.2029405405 0.134E-03 0.3488063925 0.0134808331 2190.0746
166 -154.2029356741 0.133E-03 0.3487835225 0.0134798455 2202.5648
170 -154.2029319717 0.130E-03 0.3487633354 0.0134794046 2220.2258
172 -154.2029303970 0.129E-03 0.3487441075 0.0134794952 2254.5867
182 -154.2029530460 0.128E-03 0.3489026980 0.0134828855 2263.6413
186 -154.2029799599 0.126E-03 0.3490609203 0.0134874580 2281.6865
========== ================= =========== =============== =============== =================
n_d = 8960061
Using pt2-matching weight in selection
# PT2 weight 1.326018 0.7541376
# Total weight 1.326018 1.463746
.. >>>>> [ RES MEM : 13.534840 GB ] [ VIRT MEM : 16.908455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11526.333934 s ] [ CPU TIME: 798211.128586 s ] <<<<< ..
* Number of generators 6161372
.. >>>>> [ RES MEM : 13.534840 GB ] [ VIRT MEM : 16.908455 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 11526.347524 s ] [ CPU TIME: 798211.142093 s ] <<<<< ..
* Number of selectors 6161372
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.104663 0.9052539
# Total weight 1.104663 1.757056
* Correlation ratio 0.8909329521525599
Summary at N_det = 6335720
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.19105702 -154.13591701
# Excit. (au) 0.00000000 0.05514000
# Excit. (eV) 0.00000000 1.50043650
# PT2 -0.06573164 0.00011893 -0.06706122 0.00012559
# rPT2 -0.06487665 0.00011738 -0.06616880 0.00012392
#
# E+PT2 -154.25678865 0.00011893 -154.20297823 0.00012559
# E+rPT2 -154.25593366 0.00011738 -154.20208581 0.00012392
# Excit. (au) 0.00000000 0.00016819 0.05381042 0.00017296
# Excit. (eV) 0.00000000 0.00457668 1.46425664 0.00470660
# ============ ============================= =============================
N_det = 6335720
N_states = 2
N_sop = 264692
* State 1
< S^2 > = 2.797574311628189E-011
E = -154.191057015925
Variance = 0.343243835265654
PT norm = 0.114798557246409
PT2 = -6.573163736559973E-002
rPT2 = -6.487664693128453E-002
E+PT2 = -154.256788653291 +/- 1.189281222276975E-004
E+rPT2 = -154.255933662856 +/- 1.173811897161857E-004
* State 2
< S^2 > = 2.00000006419066
E = -154.135917012576
Variance = 0.349052866707795
PT norm = 0.116133791333872
PT2 = -6.706122228505836E-002
rPT2 = -6.616879987709944E-002
E+PT2 = -154.202978234861 +/- 1.255897702675623E-004
E+rPT2 = -154.202085812453 +/- 1.239184746755915E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.514000334937919E-002 1.50043650194301
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.381041842992056E-002 1.46425663933132
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.384785040357087E-002 1.46527521561338
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.716554191471
Vee = 148.637943562589
Vecp = 0.000000000000000E+000
T = 154.048981832916
State 2
---------
Vnn = 98.8385717800406
Ven = -555.451708592781
Vee = 148.426976283950
Vecp = 0.000000000000000E+000
T = 154.050243516214
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0713 -154.26682154
-0.0801 -154.26749139
-0.0905 -154.26670295
-0.1042 -154.26701737
-0.1316 -154.26603030
-0.1801 -154.26449366
-0.2469 -154.26384429
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0705 -154.21415645 0.05266509 1.43309066
-0.0756 -154.21424835 0.05324303 1.44881732
-0.0842 -154.21210622 0.05459673 1.48565327
-0.0987 -154.21179322 0.05522416 1.50272643
-0.1299 -154.21122996 0.05480034 1.49119372
-0.1818 -154.21062707 0.05386659 1.46578520
-0.2482 -154.21091402 0.05293027 1.44030651
=========== =================== =================== ===================
* Number of unique beta determinants 1078362
* Number of unique alpha determinants 1078362
.. >>>>> [ RES MEM : 14.485989 GB ] [ VIRT MEM : 19.463718 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 12609.400208 s ] [ CPU TIME: 873600.958846 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 15295800
* Number of threads for diagonalization 72
* Memory(Gb) 23.47111443802714
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1910570169 0.000000 0.143E-02 -154.1359170132 2.000000 0.124E-02
2 -154.1968682117 0.000000 0.161E-03 -154.1411719619 2.000000 0.110E-03
3 -154.1970182182 0.000000 0.187E-04 -154.1412883206 2.000000 0.142E-04
4 -154.1970471606 0.000000 0.170E-05 -154.1413090550 2.000000 0.832E-06
5 -154.1970512280 0.000000 0.377E-06 -154.1413113013 2.000000 0.192E-06
6 -154.1970521489 0.000000 0.127E-06 -154.1413116869 2.000000 0.265E-07
7 -154.1970524645 0.000000 0.411E-07 -154.1413117622 2.000000 0.488E-08
8 -154.1970525905 0.000000 0.902E-08 -154.1413117764 2.000000 0.113E-08
9 -154.1970526127 0.000000 0.172E-08 -154.1413117795 2.000000 0.287E-09
10 -154.1970526167 0.000000 0.394E-09 -154.1413117802 2.000000 0.651E-10
11 -154.1970526177 0.000000 0.104E-09 -154.1413117804 2.000000 0.158E-10
12 -154.1970526179 0.000000 0.211E-10 -154.1413117805 2.000000 0.370E-11
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 31.801830 GB ] [ VIRT MEM : 38.137138 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25580.793326 s ] [ CPU TIME: 1769391.912288 s ] <<<<< ..
.. >>>>> [ RES MEM : 15.619251 GB ] [ VIRT MEM : 20.586342 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25582.463781 s ] [ CPU TIME: 1769399.513235 s ] <<<<< ..
* Energy of state 1 -154.1970526179090
* S^2 of state 1 0.1161024966739694E-10
* Energy of state 2 -154.1413117804523
* S^2 of state 2 2.000000047125116
* Saved determinants 15295800
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.104663 0.9052539
# Total weight 1.104663 1.752599
.. >>>>> [ RES MEM : 14.335857 GB ] [ VIRT MEM : 18.377087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25816.745939 s ] [ CPU TIME: 1771904.790955 s ] <<<<< ..
* Number of generators 14852904
.. >>>>> [ RES MEM : 14.335857 GB ] [ VIRT MEM : 18.377087 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25816.778449 s ] [ CPU TIME: 1771907.126485 s ] <<<<< ..
* Number of selectors 14852904
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.1970526179090
* PT2 Energy denominator -154.1413117804523
.. >>>>> [ RES MEM : 19.485893 GB ] [ VIRT MEM : 23.543121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25830.597426 s ] [ CPU TIME: 1772427.567711 s ] <<<<< ..
* Number of generators 5984544
.. >>>>> [ RES MEM : 19.485893 GB ] [ VIRT MEM : 23.543121 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 25830.610083 s ] [ CPU TIME: 1772427.580287 s ] <<<<< ..
* Number of selectors 5984544
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 6224969
* Number of fragmented tasks 6280
* Number of threads for PT2 72
* Memory (Gb) 30.88018483996391
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2600942200 0.216E-02 0.3338921362 0.0124197094 766.0087
4 -154.2587413073 0.210E-02 0.3267755578 0.0121657597 890.5266
5 -154.2590340085 0.161E-02 0.3280458886 0.0122273632 987.0779
6 -154.2592643881 0.137E-02 0.3300030443 0.0122443386 1109.6130
7 -154.2588933884 0.118E-02 0.3280767481 0.0121739457 1153.0876
8 -154.2584822437 0.111E-02 0.3260564207 0.0120904504 1236.9413
9 -154.2577218348 0.120E-02 0.3221816512 0.0119388010 1378.8706
10 -154.2580783191 0.114E-02 0.3240666887 0.0120051525 1412.9036
11 -154.2579235887 0.104E-02 0.3233201910 0.0119731619 1414.3712
12 -154.2580683903 0.951E-03 0.3237125791 0.0120148590 1432.6121
13 -154.2582294292 0.889E-03 0.3242636176 0.0120587143 1469.0937
14 -154.2582616777 0.822E-03 0.3245180325 0.0120614876 1541.6919
15 -154.2581608818 0.771E-03 0.3239500313 0.0120434423 1559.0947
18 -154.2575685607 0.759E-03 0.3206864727 0.0119343449 1643.6786
19 -154.2575109282 0.720E-03 0.3201708482 0.0119314607 1725.4183
20 -154.2575407890 0.683E-03 0.3207306617 0.0119241897 1808.7785
21 -154.2576489117 0.651E-03 0.3212652184 0.0119482196 1814.6935
24 -154.2577320612 0.601E-03 0.3218601312 0.0119599385 1816.9027
25 -154.2579184287 0.606E-03 0.3228558627 0.0119957098 1845.1167
27 -154.2578837750 0.618E-03 0.3228145286 0.0119842082 1948.2256
28 -154.2578658390 0.596E-03 0.3227391844 0.0119797119 2003.0952
29 -154.2578763473 0.578E-03 0.3228520661 0.0119804604 2011.9878
30 -154.2579881476 0.572E-03 0.3233849147 0.0120044431 2077.7527
32 -154.2579815180 0.537E-03 0.3233047871 0.0120044723 2122.6178
33 -154.2579925826 0.522E-03 0.3233674756 0.0120068595 2133.3367
34 -154.2579993174 0.506E-03 0.3233880222 0.0120090930 2188.1561
36 -154.2581322027 0.516E-03 0.3242728276 0.0120290999 2221.1316
39 -154.2581269436 0.474E-03 0.3241720192 0.0120311918 2228.8270
40 -154.2581362241 0.463E-03 0.3242252349 0.0120329719 2242.5437
41 -154.2581305408 0.452E-03 0.3242554937 0.0120299356 2274.7862
42 -154.2581248253 0.441E-03 0.3242255638 0.0120285911 2312.9770
43 -154.2581347098 0.428E-03 0.3242553511 0.0120317344 2335.1025
44 -154.2581030320 0.419E-03 0.3240182598 0.0120277862 2417.2437
46 -154.2580347111 0.407E-03 0.3236489750 0.0120151656 2438.8421
52 -154.2580863272 0.382E-03 0.3237039126 0.0120336442 2445.5514
53 -154.2580928492 0.375E-03 0.3238751399 0.0120300242 2448.9083
54 -154.2580516639 0.372E-03 0.3236804756 0.0120218023 2452.3952
55 -154.2580866148 0.367E-03 0.3238106893 0.0120308996 2469.0710
56 -154.2581352993 0.364E-03 0.3240954795 0.0120392814 2507.6898
58 -154.2580685779 0.351E-03 0.3238233581 0.0120241508 2523.7064
63 -154.2578439239 0.338E-03 0.3227328568 0.0119765237 2541.2113
65 -154.2577694583 0.326E-03 0.3222700860 0.0119648442 2551.5090
67 -154.2578176395 0.319E-03 0.3225438685 0.0119731193 2574.8347
68 -154.2578279590 0.314E-03 0.3226364473 0.0119738435 2586.4535
69 -154.2577766430 0.310E-03 0.3223815658 0.0119634674 2596.5864
70 -154.2577388273 0.307E-03 0.3221822943 0.0119561478 2601.3570
71 -154.2577146382 0.307E-03 0.3221376236 0.0119487347 2624.5408
74 -154.2577335774 0.305E-03 0.3222873490 0.0119508684 2663.7958
78 -154.2577913377 0.290E-03 0.3226360257 0.0119605665 2706.2200
80 -154.2577513006 0.285E-03 0.3224321483 0.0119527255 2714.3537
82 -154.2577357835 0.285E-03 0.3223654534 0.0119494936 2725.4767
83 -154.2577088958 0.283E-03 0.3222160864 0.0119445468 2749.9847
85 -154.2577244447 0.284E-03 0.3223137128 0.0119467235 2766.9963
86 -154.2577050884 0.281E-03 0.3221946786 0.0119437629 2769.2329
87 -154.2576439596 0.284E-03 0.3218640775 0.0119319881 2772.6299
89 -154.2576371329 0.282E-03 0.3217887195 0.0119322884 2781.5976
91 -154.2576439304 0.276E-03 0.3218723038 0.0119322231 2788.7612
92 -154.2576596682 0.272E-03 0.3219024201 0.0119368626 2823.8420
96 -154.2576574832 0.261E-03 0.3218790527 0.0119370700 2883.8033
104 -154.2576475779 0.251E-03 0.3219127631 0.0119328994 2901.7851
105 -154.2576377865 0.249E-03 0.3219008312 0.0119294550 2921.2791
110 -154.2576621311 0.239E-03 0.3221072172 0.0119316949 2926.0705
113 -154.2576316927 0.237E-03 0.3219088279 0.0119268609 2946.4360
114 -154.2576585412 0.237E-03 0.3220240130 0.0119332015 2952.2202
115 -154.2576439708 0.235E-03 0.3219516533 0.0119301332 2965.1700
116 -154.2576657499 0.234E-03 0.3220475081 0.0119349018 2986.0133
120 -154.2576014284 0.228E-03 0.3217248801 0.0119217493 3022.1934
124 -154.2575824162 0.223E-03 0.3216053437 0.0119185929 3026.7953
125 -154.2575652887 0.222E-03 0.3215455344 0.0119144317 3070.8331
127 -154.2575763056 0.221E-03 0.3215974809 0.0119168635 3083.4659
128 -154.2575809844 0.220E-03 0.3215885998 0.0119186216 3129.5996
131 -154.2575352139 0.219E-03 0.3213370840 0.0119099967 3133.1029
134 -154.2574941271 0.216E-03 0.3211270281 0.0119015187 3136.9692
137 -154.2575235189 0.214E-03 0.3213286481 0.0119057665 3166.8472
141 -154.2575768448 0.212E-03 0.3216012421 0.0119168003 3178.5608
142 -154.2575743890 0.211E-03 0.3215832085 0.0119164945 3193.4564
143 -154.2575727861 0.210E-03 0.3215709134 0.0119165811 3199.6373
146 -154.2575441787 0.207E-03 0.3214054505 0.0119115220 3217.3764
148 -154.2575373067 0.204E-03 0.3213609115 0.0119103700 3266.7796
153 -154.2574940778 0.197E-03 0.3211675059 0.0119006717 3284.8180
156 -154.2574724778 0.193E-03 0.3210507847 0.0118966116 3295.3706
159 -154.2574834464 0.192E-03 0.3210501213 0.0119006296 3311.2805
160 -154.2574840187 0.191E-03 0.3210720144 0.0119000715 3368.2324
163 -154.2574381580 0.189E-03 0.3208386934 0.0118908021 3384.1042
169 -154.2574295030 0.184E-03 0.3208102514 0.0118889682 3398.4969
172 -154.2574406170 0.180E-03 0.3208700467 0.0118910093 3422.8112
175 -154.2574444126 0.178E-03 0.3209000726 0.0118914895 3430.8119
176 -154.2574718547 0.178E-03 0.3210607570 0.0118964754 3449.1073
177 -154.2574603992 0.177E-03 0.3210008521 0.0118942472 3454.3350
182 -154.2574306288 0.175E-03 0.3208379285 0.0118890744 3507.6856
190 -154.2573978417 0.170E-03 0.3205969117 0.0118846812 3553.4456
198 -154.2574205295 0.165E-03 0.3206778501 0.0118904271 3580.9574
201 -154.2574122994 0.163E-03 0.3206423173 0.0118884417 3585.9267
207 -154.2573919631 0.161E-03 0.3205074249 0.0118854649 3612.7597
213 -154.2573990212 0.158E-03 0.3205200001 0.0118875625 3616.1457
214 -154.2573896941 0.157E-03 0.3204669652 0.0118858746 3619.1997
216 -154.2573913133 0.158E-03 0.3204780082 0.0118859798 3636.5116
217 -154.2573766404 0.156E-03 0.3204319786 0.0118816908 3644.2596
218 -154.2573702836 0.155E-03 0.3204018664 0.0118803173 3661.0511
221 -154.2573703529 0.155E-03 0.3204148947 0.0118797955 3691.8456
228 -154.2573349505 0.152E-03 0.3202398982 0.0118724559 3707.0213
230 -154.2573648562 0.151E-03 0.3203725716 0.0118794133 3714.5904
232 -154.2573815127 0.151E-03 0.3204626368 0.0118826092 3725.4452
234 -154.2574094425 0.151E-03 0.3205842043 0.0118887910 3730.6133
235 -154.2574062809 0.150E-03 0.3205697230 0.0118880627 3756.6648
242 -154.2573930423 0.147E-03 0.3205006635 0.0118856063 3759.8476
247 -154.2574103556 0.146E-03 0.3205626659 0.0118899151 3799.8098
250 -154.2574119128 0.146E-03 0.3205638323 0.0118903350 3807.9226
259 -154.2573590614 0.141E-03 0.3203332654 0.0118778555 3832.9084
262 -154.2573572422 0.140E-03 0.3203287470 0.0118773972 3834.3774
264 -154.2573442574 0.139E-03 0.3202796815 0.0118741949 3851.2728
267 -154.2573498647 0.137E-03 0.3203292705 0.0118746701 3868.2058
270 -154.2573590812 0.136E-03 0.3203750294 0.0118763722 3899.0757
272 -154.2573579669 0.135E-03 0.3203747973 0.0118759437 3927.7701
284 -154.2573766541 0.132E-03 0.3205178416 0.0118774960 3933.4447
287 -154.2573868019 0.131E-03 0.3205719524 0.0118795211 3942.1790
289 -154.2573768401 0.131E-03 0.3205034622 0.0118780764 3965.4007
297 -154.2574228349 0.129E-03 0.3207297990 0.0118876790 4028.5437
311 -154.2573901619 0.127E-03 0.3205252783 0.0118825779 4061.9757
316 -154.2573900417 0.126E-03 0.3205309339 0.0118824031 4064.0403
317 -154.2573975663 0.126E-03 0.3205768341 0.0118836527 4070.4028
322 -154.2573801718 0.124E-03 0.3204984168 0.0118798373 4078.1607
328 -154.2574115953 0.124E-03 0.3206786950 0.0118854583 4095.8787
332 -154.2574277355 0.124E-03 0.3207791549 0.0118880582 4118.6765
342 -154.2574366292 0.122E-03 0.3208038751 0.0118905550 4156.3027
352 -154.2574198652 0.118E-03 0.3206872846 0.0118881086 4175.8254
353 -154.2574185453 0.118E-03 0.3206792534 0.0118878705 4196.4550
363 -154.2574381550 0.116E-03 0.3208210006 0.0118905437 4216.1766
371 -154.2574462037 0.114E-03 0.3208641692 0.0118922677 4232.9205
384 -154.2574628351 0.113E-03 0.3209457291 0.0118959871 4237.3097
387 -154.2574553898 0.113E-03 0.3209099068 0.0118944912 4252.0882
389 -154.2574485058 0.112E-03 0.3208735961 0.0118931904 4257.5420
390 -154.2574482802 0.112E-03 0.3208682567 0.0118932424 4272.1785
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 20.063847 GB ] [ VIRT MEM : 24.718281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30138.476762 s ] [ CPU TIME: 2076933.874004 s ] <<<<< ..
* Number of generators 8886371
.. >>>>> [ RES MEM : 20.063847 GB ] [ VIRT MEM : 24.718281 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 30138.495468 s ] [ CPU TIME: 2076933.892611 s ] <<<<< ..
* Number of selectors 8886371
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 9281410
* Number of fragmented tasks 10368
* Number of threads for PT2 72
* Memory (Gb) 31.02363550353795
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2040306715 0.115E-02 0.3319735390 0.0123997216 710.0655
4 -154.2052386942 0.164E-02 0.3378598073 0.0126515057 793.8503
5 -154.2050545596 0.125E-02 0.3375649660 0.0125895784 914.0530
6 -154.2043355477 0.126E-02 0.3328717943 0.0124832633 1087.5193
7 -154.2046440052 0.111E-02 0.3339905140 0.0125601413 1170.3232
8 -154.2042516159 0.104E-02 0.3318716816 0.0124857160 1210.4166
9 -154.2036058152 0.113E-02 0.3283106350 0.0123685838 1354.9274
10 -154.2034375659 0.999E-03 0.3275646427 0.0123309488 1368.2456
12 -154.2033874051 0.849E-03 0.3271308764 0.0123291202 1546.1865
14 -154.2033253309 0.722E-03 0.3270108568 0.0123117372 1621.9783
15 -154.2032105321 0.677E-03 0.3265358174 0.0122848607 1632.6736
17 -154.2030850157 0.638E-03 0.3257016913 0.0122654909 1671.8914
18 -154.2031755476 0.608E-03 0.3263450065 0.0122775495 1754.9322
19 -154.2030052210 0.590E-03 0.3251793231 0.0122543658 1854.0877
20 -154.2030109043 0.560E-03 0.3254847071 0.0122469919 1972.7246
22 -154.2031159355 0.515E-03 0.3262117359 0.0122600674 1999.8579
24 -154.2031188747 0.471E-03 0.3259512459 0.0122732206 2038.5933
27 -154.2032429672 0.435E-03 0.3267314734 0.0122928660 2169.3023
28 -154.2033046091 0.423E-03 0.3269705477 0.0123069502 2247.3643
29 -154.2032774912 0.409E-03 0.3268841238 0.0122995058 2333.0304
30 -154.2032456501 0.388E-03 0.3266809642 0.0122942484 2364.2393
31 -154.2032126286 0.377E-03 0.3264978450 0.0122879062 2403.1052
32 -154.2032016552 0.365E-03 0.3263890209 0.0122881935 2482.1216
34 -154.2032572578 0.342E-03 0.3268367863 0.0122934907 2580.9815
35 -154.2032385866 0.332E-03 0.3266643967 0.0122917000 2584.9443
36 -154.2033614067 0.346E-03 0.3272557531 0.0123176104 2644.7562
39 -154.2034646075 0.327E-03 0.3278715550 0.0123344382 2667.4344
40 -154.2034214546 0.322E-03 0.3277466059 0.0123229352 2711.2184
41 -154.2034973526 0.318E-03 0.3282427935 0.0123356893 2756.3812
42 -154.2035222475 0.311E-03 0.3283655156 0.0123404334 2832.1343
43 -154.2035260470 0.304E-03 0.3283830958 0.0123414031 2916.6703
45 -154.2035525773 0.293E-03 0.3286182830 0.0123436434 2930.3523
47 -154.2034825778 0.286E-03 0.3282662702 0.0123296878 2957.8053
48 -154.2035486998 0.295E-03 0.3284528903 0.0123488519 3026.3493
50 -154.2035467656 0.289E-03 0.3285218227 0.0123447567 3034.6868
51 -154.2035528012 0.288E-03 0.3284652832 0.0123490648 3053.6862
52 -154.2035519956 0.282E-03 0.3284647808 0.0123485934 3078.0943
53 -154.2035689748 0.278E-03 0.3285895430 0.0123503228 3142.1263
54 -154.2035604873 0.274E-03 0.3284789115 0.0123514432 3167.5833
58 -154.2035884400 0.264E-03 0.3286780132 0.0123544988 3188.4819
60 -154.2036965581 0.267E-03 0.3294012004 0.0123708042 3217.8696
63 -154.2036978190 0.252E-03 0.3294433145 0.0123702087 3250.6602
67 -154.2036293579 0.247E-03 0.3290993376 0.0123575278 3350.8482
73 -154.2036573408 0.243E-03 0.3292364322 0.0123622490 3369.7868
74 -154.2036260226 0.241E-03 0.3290848860 0.0123556582 3382.0383
77 -154.2035642524 0.239E-03 0.3287697101 0.0123429184 3487.1324
80 -154.2035337589 0.232E-03 0.3286083515 0.0123369276 3543.3545
82 -154.2035357652 0.227E-03 0.3286406887 0.0123362330 3569.1902
84 -154.2035362057 0.222E-03 0.3285826634 0.0123381911 3575.4899
87 -154.2034788519 0.212E-03 0.3281769401 0.0123308395 3603.4603
88 -154.2034637271 0.210E-03 0.3281589394 0.0123262131 3639.4312
89 -154.2035044845 0.212E-03 0.3283504586 0.0123349019 3652.5720
93 -154.2035669844 0.208E-03 0.3286893428 0.0123459901 3672.2521
96 -154.2036468932 0.212E-03 0.3290602218 0.0123626261 3697.5833
98 -154.2036280554 0.209E-03 0.3289356500 0.0123595687 3722.7573
101 -154.2036005361 0.206E-03 0.3288596428 0.0123523166 3739.3305
103 -154.2035914149 0.204E-03 0.3288672695 0.0123487855 3773.5252
105 -154.2035892903 0.200E-03 0.3288673259 0.0123479474 3819.8112
110 -154.2035607294 0.199E-03 0.3286718265 0.0123444159 3822.6982
112 -154.2035379512 0.196E-03 0.3285601545 0.0123395154 3835.9813
113 -154.2035307961 0.195E-03 0.3285238554 0.0123381901 3845.0083
115 -154.2035346642 0.192E-03 0.3285332323 0.0123391127 3888.3923
118 -154.2035122812 0.186E-03 0.3282845237 0.0123394599 3900.5063
120 -154.2034847824 0.184E-03 0.3281429605 0.0123342160 3923.1003
123 -154.2034770171 0.180E-03 0.3281313450 0.0123310042 3951.1778
125 -154.2035046934 0.183E-03 0.3282540795 0.0123371386 3984.7162
126 -154.2034958083 0.182E-03 0.3281887976 0.0123359269 3993.0744
127 -154.2035123544 0.181E-03 0.3282623481 0.0123393347 4009.8883
128 -154.2035133771 0.180E-03 0.3282941313 0.0123386443 4023.0773
131 -154.2035265475 0.179E-03 0.3283594014 0.0123413692 4030.2122
132 -154.2035303614 0.178E-03 0.3283754716 0.0123422294 4041.1373
134 -154.2035592139 0.177E-03 0.3285188969 0.0123482069 4057.1935
136 -154.2035455631 0.174E-03 0.3284425789 0.0123457380 4085.5944
138 -154.2035458622 0.169E-03 0.3284425625 0.0123459297 4124.2615
139 -154.2035559062 0.168E-03 0.3284863741 0.0123480488 4132.2862
142 -154.2035734686 0.167E-03 0.3285434421 0.0123523419 4142.9622
143 -154.2035913556 0.167E-03 0.3286305482 0.0123559361 4205.3364
150 -154.2036017763 0.156E-03 0.3286794759 0.0123582057 4211.8565
151 -154.2035851221 0.156E-03 0.3285659986 0.0123557883 4224.7830
152 -154.2035901498 0.155E-03 0.3286262498 0.0123557909 4242.5387
153 -154.2036021423 0.155E-03 0.3286907732 0.0123579722 4288.0753
155 -154.2036002821 0.153E-03 0.3286795785 0.0123579020 4312.0099
156 -154.2036203499 0.155E-03 0.3287832079 0.0123615888 4336.8432
161 -154.2035990192 0.151E-03 0.3286544019 0.0123577091 4366.3503
165 -154.2036098680 0.149E-03 0.3287192897 0.0123597511 4381.2014
169 -154.2035907184 0.146E-03 0.3286053116 0.0123564844 4426.3793
171 -154.2035676459 0.146E-03 0.3284708057 0.0123524741 4469.7202
174 -154.2035661993 0.144E-03 0.3284874619 0.0123514691 4480.6142
175 -154.2035615241 0.142E-03 0.3284676108 0.0123503508 4526.4922
177 -154.2035416947 0.142E-03 0.3283460986 0.0123470462 4545.1226
182 -154.2035334750 0.140E-03 0.3283105437 0.0123454185 4554.5112
187 -154.2035308699 0.137E-03 0.3283208580 0.0123443260 4588.0398
191 -154.2035383966 0.136E-03 0.3284206663 0.0123441247 4616.7636
195 -154.2035449175 0.136E-03 0.3284628858 0.0123452774 4654.3663
201 -154.2035329740 0.132E-03 0.3284046852 0.0123429901 4670.7431
203 -154.2035462678 0.132E-03 0.3284691586 0.0123456439 4714.4802
207 -154.2035306202 0.129E-03 0.3283510387 0.0123437482 4715.6032
212 -154.2034842624 0.128E-03 0.3280934936 0.0123350319 4720.4973
214 -154.2034709535 0.127E-03 0.3280026412 0.0123330053 4758.2143
215 -154.2034755341 0.127E-03 0.3280257975 0.0123339537 4769.4088
216 -154.2034865528 0.127E-03 0.3280747339 0.0123364337 4793.3015
217 -154.2034766673 0.124E-03 0.3280262010 0.0123344393 4807.0853
222 -154.2034753555 0.123E-03 0.3280186199 0.0123340812 4815.0593
223 -154.2034711928 0.122E-03 0.3280116755 0.0123328440 4841.2983
226 -154.2034713157 0.121E-03 0.3280075082 0.0123328572 4842.2984
228 -154.2034678093 0.120E-03 0.3279878893 0.0123322109 4852.3566
231 -154.2034555520 0.117E-03 0.3279162820 0.0123300621 4861.0495
234 -154.2034596037 0.116E-03 0.3279367063 0.0123308421 4875.8618
236 -154.2034631038 0.115E-03 0.3279442375 0.0123318056 4883.7865
237 -154.2034617685 0.115E-03 0.3279244859 0.0123318714 4897.6706
========== ================= =========== =============== =============== =================
n_d = 21631527
Using pt2-matching weight in selection
# PT2 weight 1.104663 0.9052539
# Total weight 1.104663 1.752599
.. >>>>> [ RES MEM : 19.112778 GB ] [ VIRT MEM : 22.311848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35097.121925 s ] [ CPU TIME: 2428286.611937 s ] <<<<< ..
* Number of generators 14852904
.. >>>>> [ RES MEM : 19.112778 GB ] [ VIRT MEM : 22.311848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 35097.152899 s ] [ CPU TIME: 2428286.642781 s ] <<<<< ..
* Number of selectors 14852904
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.9290495 1.076369
# Total weight 0.9290495 2.083883
* Correlation ratio 0.8997974919676158
Summary at N_det = 15295800
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.19705262 -154.14131178
# Excit. (au) 0.00000000 0.05574084
# Excit. (eV) 0.00000000 1.51678604
# PT2 -0.06039403 0.00011101 -0.06216972 0.00011408
# rPT2 -0.05968421 0.00010971 -0.06141213 0.00011269
#
# E+PT2 -154.25744664 0.00011101 -154.20348150 0.00011408
# E+rPT2 -154.25673683 0.00010971 -154.20272391 0.00011269
# Excit. (au) 0.00000000 0.00015699 0.05396515 0.00015918
# Excit. (eV) 0.00000000 0.00427204 1.46846703 0.00433155
# ============ ============================= =============================
N_det = 15295800
N_states = 2
N_sop = 475642
* State 1
< S^2 > = 1.161024966739694E-011
E = -154.197052617909
Variance = 0.320860144937105
PT norm = 0.109054559958998
PT2 = -6.039402580402897E-002
rPT2 = -5.968420766686441E-002
E+PT2 = -154.257446643713 +/- 1.110118876055571E-004
E+rPT2 = -154.256736825576 +/- 1.097071517444475E-004
* State 2
< S^2 > = 2.00000004712512
E = -154.141311780452
Variance = 0.328015821745682
PT norm = 0.111067897573619
PT2 = -6.216971593708481E-002
rPT2 = -6.141213110551706E-002
E+PT2 = -154.203481496389 +/- 1.140839554717938E-004
E+rPT2 = -154.202723911558 +/- 1.126937565157917E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.574083745671032E-002 1.51678603715322
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.396514732365448E-002 1.46846702863058
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.401291401804542E-002 1.46976682709790
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.719700078190
Vee = 148.622709454135
Vecp = 0.000000000000000E+000
T = 154.061366226106
State 2
---------
Vnn = 98.8385717800406
Ven = -555.455683701802
Vee = 148.414488524022
Vecp = 0.000000000000000E+000
T = 154.061311617287
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0649 -154.26596874
-0.0713 -154.26643083
-0.0801 -154.26705929
-0.0905 -154.26665202
-0.1042 -154.26691263
-0.1316 -154.26613951
-0.1801 -154.26476387
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0662 -154.21096225 0.05500649 1.49680341
-0.0705 -154.21238798 0.05404285 1.47058132
-0.0756 -154.21315103 0.05390826 1.46691906
-0.0842 -154.21214542 0.05450661 1.48320087
-0.0987 -154.21187923 0.05503340 1.49753567
-0.1299 -154.21135015 0.05478936 1.49089510
-0.1818 -154.21076029 0.05400358 1.46951272
=========== =================== =================== ===================
* Number of unique beta determinants 2021219
* Number of unique alpha determinants 2021219
.. >>>>> [ RES MEM : 25.242519 GB ] [ VIRT MEM : 31.719555 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 41132.709078 s ] [ CPU TIME: 2846224.930717 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 36927350
* Number of threads for diagonalization 72
* Memory(Gb) 54.94429434835911
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.1970526180 0.000000 0.143E-02 -154.1413117814 2.000000 0.188E-02
2 -154.2031602605 0.000000 0.161E-03 -154.1493882548 2.000000 0.259E-03
3 -154.2033106658 0.000000 0.193E-04 -154.1496277866 2.000000 0.257E-04
4 -154.2033378863 0.000000 0.126E-05 -154.1496707044 2.000000 0.195E-05
5 -154.2033411383 0.000000 0.360E-06 -154.1496761440 2.000000 0.729E-06
6 -154.2033418340 0.000000 0.567E-07 -154.1496775846 2.000000 0.144E-06
7 -154.2033419900 0.000000 0.149E-07 -154.1496780038 2.000000 0.375E-07
8 -154.2033420261 0.000000 0.385E-08 -154.1496781085 2.000000 0.878E-08
9 -154.2033420353 0.000000 0.806E-09 -154.1496781333 2.000000 0.204E-08
10 -154.2033420373 0.000000 0.132E-09 -154.1496781387 2.000000 0.398E-09
11 -154.2033420376 0.000000 0.219E-10 -154.1496781399 2.000000 0.885E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 62.664330 GB ] [ VIRT MEM : 74.089687 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107417.428118 s ] [ CPU TIME: 7435840.451785 s ] <<<<< ..
.. >>>>> [ RES MEM : 24.971607 GB ] [ VIRT MEM : 31.444160 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107421.361136 s ] [ CPU TIME: 7435848.317669 s ] <<<<< ..
* Energy of state 1 -154.2033420375928
* S^2 of state 1 0.4704848985332294E-10
* Energy of state 2 -154.1496781398508
* S^2 of state 2 2.000000024973137
* Saved determinants 36927350
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.9290495 1.076369
# Total weight 0.9290495 2.086872
.. >>>>> [ RES MEM : 24.464378 GB ] [ VIRT MEM : 27.362259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107987.196827 s ] [ CPU TIME: 7441708.552227 s ] <<<<< ..
* Number of generators 35898208
.. >>>>> [ RES MEM : 24.464378 GB ] [ VIRT MEM : 27.362259 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 107987.274745 s ] [ CPU TIME: 7441714.149264 s ] <<<<< ..
* Number of selectors 35898208
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2033420375928
* PT2 Energy denominator -154.1496781398508
.. >>>>> [ RES MEM : 36.820324 GB ] [ VIRT MEM : 39.751919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108022.249520 s ] [ CPU TIME: 7442980.957801 s ] <<<<< ..
* Number of generators 11845677
.. >>>>> [ RES MEM : 36.820324 GB ] [ VIRT MEM : 39.751919 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 108022.274187 s ] [ CPU TIME: 7442980.982353 s ] <<<<< ..
* Number of selectors 11845677
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 12088848
* Number of fragmented tasks 6392
* Number of threads for PT2 72
* Memory (Gb) 35.72843601476401
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2586669703 0.177E-02 0.2973666234 0.0107544286 1305.6000
4 -154.2583715789 0.120E-02 0.2957279440 0.0107006029 1585.9512
5 -154.2576528099 0.121E-02 0.2917430172 0.0105749914 1806.9174
6 -154.2574968702 0.977E-03 0.2917566426 0.0105154170 2020.4507
7 -154.2571125591 0.942E-03 0.2893737262 0.0104511720 2183.7562
8 -154.2575196626 0.914E-03 0.2920337527 0.0105143448 2395.3983
9 -154.2573798088 0.846E-03 0.2908437451 0.0105036172 2579.7186
10 -154.2575614171 0.832E-03 0.2914056148 0.0105551827 2597.3680
11 -154.2574703533 0.726E-03 0.2913121612 0.0105210429 2663.6232
12 -154.2577021899 0.712E-03 0.2929020927 0.0105540089 2723.1884
13 -154.2576210037 0.677E-03 0.2921390089 0.0105514009 2761.4775
14 -154.2580986298 0.793E-03 0.2951337731 0.0106261759 2901.5813
15 -154.2583223920 0.772E-03 0.2964491546 0.0106641328 3029.5150
18 -154.2584052733 0.646E-03 0.2968501105 0.0106791116 3056.2361
19 -154.2581926766 0.632E-03 0.2954785945 0.0106479005 3207.3788
20 -154.2581867191 0.599E-03 0.2955060473 0.0106452567 3356.4778
21 -154.2581841917 0.567E-03 0.2954243880 0.0106466232 3379.2442
22 -154.2583253104 0.559E-03 0.2961409453 0.0106752511 3389.2066
24 -154.2582193180 0.520E-03 0.2956835438 0.0106530799 3555.7572
27 -154.2585037283 0.508E-03 0.2974779849 0.0106996879 3729.1353
28 -154.2584797170 0.490E-03 0.2973557941 0.0106944421 3784.6028
29 -154.2588262889 0.588E-03 0.2990261382 0.0107668505 3860.6080
30 -154.2587680112 0.555E-03 0.2986464292 0.0107573386 3902.3209
31 -154.2589167607 0.556E-03 0.2996368752 0.0107796541 3992.2596
32 -154.2587955803 0.538E-03 0.2990717422 0.0107526543 4024.0501
33 -154.2587655047 0.519E-03 0.2989352417 0.0107461699 4076.5730
34 -154.2587157579 0.515E-03 0.2987443175 0.0107334511 4204.7968
36 -154.2587359790 0.493E-03 0.2989247425 0.0107351926 4230.1763
37 -154.2587218539 0.483E-03 0.2988937118 0.0107308266 4286.2778
39 -154.2587398657 0.457E-03 0.2989938217 0.0107344562 4322.2613
40 -154.2586724179 0.450E-03 0.2986671208 0.0107207701 4323.3836
41 -154.2587027422 0.439E-03 0.2988126330 0.0107276653 4423.0269
42 -154.2586217448 0.440E-03 0.2983682980 0.0107129063 4490.6022
44 -154.2586049200 0.419E-03 0.2983440336 0.0107074427 4526.9674
45 -154.2585960039 0.409E-03 0.2982414077 0.0107081484 4532.8635
47 -154.2583767783 0.417E-03 0.2970084587 0.0106687946 4572.7448
48 -154.2583795894 0.409E-03 0.2970221047 0.0106693635 4679.6190
51 -154.2582559192 0.396E-03 0.2962939629 0.0106476391 4742.8718
55 -154.2580686187 0.385E-03 0.2953888250 0.0106083898 4756.7920
56 -154.2579982963 0.383E-03 0.2949448951 0.0105970513 4758.2066
58 -154.2578915754 0.379E-03 0.2944168822 0.0105753629 4820.9813
60 -154.2578508487 0.371E-03 0.2941651384 0.0105683581 4875.8752
65 -154.2578166679 0.343E-03 0.2940501155 0.0105607203 4893.7961
67 -154.2577526370 0.331E-03 0.2937066272 0.0105482505 4941.2922
69 -154.2577509314 0.321E-03 0.2936556696 0.0105494241 5014.4276
71 -154.2577297294 0.312E-03 0.2935347400 0.0105458875 5027.1360
73 -154.2577628202 0.306E-03 0.2937430272 0.0105511975 5051.6427
76 -154.2577632607 0.299E-03 0.2937072304 0.0105524190 5055.1302
77 -154.2577768635 0.296E-03 0.2938010902 0.0105544238 5097.6037
78 -154.2578234870 0.296E-03 0.2940492008 0.0105631992 5120.1770
80 -154.2578807785 0.292E-03 0.2943637112 0.0105734924 5144.5139
81 -154.2579168008 0.291E-03 0.2946086051 0.0105786523 5150.8714
82 -154.2579231684 0.287E-03 0.2946398297 0.0105799816 5186.7136
83 -154.2579077891 0.284E-03 0.2945147809 0.0105782874 5195.4810
84 -154.2579507792 0.284E-03 0.2947497109 0.0105865002 5217.2169
85 -154.2579495221 0.281E-03 0.2947439562 0.0105863725 5278.0325
87 -154.2580010937 0.277E-03 0.2950838226 0.0105937538 5283.4004
89 -154.2579505163 0.274E-03 0.2948081370 0.0105843409 5320.1677
91 -154.2579559299 0.271E-03 0.2948114175 0.0105863090 5389.6014
93 -154.2579717572 0.267E-03 0.2949565547 0.0105872961 5407.4190
97 -154.2580157041 0.259E-03 0.2950934592 0.0105987185 5450.5096
98 -154.2580561444 0.259E-03 0.2952881672 0.0106073069 5468.4531
100 -154.2580232131 0.254E-03 0.2951222497 0.0106002776 5506.1661
103 -154.2580081813 0.248E-03 0.2950790409 0.0105962538 5514.1499
104 -154.2579934004 0.246E-03 0.2950143764 0.0105928062 5578.5244
105 -154.2579814517 0.244E-03 0.2949416001 0.0105905823 5579.9734
109 -154.2578424473 0.242E-03 0.2941719074 0.0105640217 5584.5838
110 -154.2578228608 0.241E-03 0.2940768945 0.0105599822 5597.1658
111 -154.2578225858 0.239E-03 0.2940465725 0.0105609356 5601.4706
112 -154.2578076722 0.237E-03 0.2939904187 0.0105572822 5641.3585
113 -154.2578169280 0.237E-03 0.2940736284 0.0105581985 5656.1271
114 -154.2578670851 0.240E-03 0.2943418379 0.0105676864 5715.8051
115 -154.2578778938 0.238E-03 0.2944228975 0.0105690653 5762.3259
123 -154.2578373842 0.225E-03 0.2942066454 0.0105611130 5820.4138
124 -154.2578561897 0.224E-03 0.2943310012 0.0105640090 5839.6379
125 -154.2578805585 0.224E-03 0.2944393744 0.0105691791 5869.5463
127 -154.2579026608 0.223E-03 0.2945314328 0.0105742119 5883.3412
128 -154.2578841393 0.222E-03 0.2944390751 0.0105702986 5911.3916
131 -154.2578803117 0.220E-03 0.2943820414 0.0105702581 5927.5476
134 -154.2578811742 0.215E-03 0.2943703458 0.0105712571 5966.1017
135 -154.2578643980 0.215E-03 0.2942542280 0.0105685942 5967.7931
136 -154.2578638476 0.213E-03 0.2942602099 0.0105680997 6028.1585
137 -154.2578828393 0.213E-03 0.2943364993 0.0105725543 6046.9601
139 -154.2578817449 0.210E-03 0.2943024288 0.0105735403 6058.9734
141 -154.2579075380 0.210E-03 0.2944549956 0.0105781909 6073.8886
142 -154.2579380149 0.210E-03 0.2946185427 0.0105840625 6087.7220
145 -154.2578999349 0.208E-03 0.2943352395 0.0105797833 6098.5208
146 -154.2579245449 0.208E-03 0.2944837376 0.0105839144 6107.7402
147 -154.2579328753 0.207E-03 0.2945539612 0.0105846320 6131.5132
148 -154.2579315305 0.205E-03 0.2945648319 0.0105837174 6181.5649
151 -154.2579038819 0.204E-03 0.2944126072 0.0105783826 6253.8209
155 -154.2578858588 0.200E-03 0.2943466162 0.0105742711 6258.8679
156 -154.2578964555 0.199E-03 0.2944336310 0.0105753630 6260.2624
157 -154.2578853416 0.198E-03 0.2943826015 0.0105726920 6335.5249
160 -154.2579359080 0.200E-03 0.2945974099 0.0105840137 6362.2084
165 -154.2579081849 0.199E-03 0.2943695685 0.0105812723 6398.8754
167 -154.2579186922 0.195E-03 0.2944350465 0.0105829838 6404.6305
168 -154.2579179310 0.194E-03 0.2944297434 0.0105828403 6418.3459
169 -154.2579164532 0.193E-03 0.2944224358 0.0105826378 6436.7019
170 -154.2579347378 0.193E-03 0.2945393881 0.0105854979 6502.5203
173 -154.2579921363 0.192E-03 0.2948698849 0.0105957547 6507.6530
174 -154.2579886910 0.191E-03 0.2948559831 0.0105950247 6514.5438
175 -154.2579853951 0.190E-03 0.2948274406 0.0105947625 6523.5752
176 -154.2580159802 0.192E-03 0.2949999991 0.0106003697 6546.4565
177 -154.2580089154 0.191E-03 0.2949701897 0.0105988039 6585.6259
181 -154.2579699546 0.190E-03 0.2947833354 0.0105898941 6602.6920
185 -154.2579452914 0.187E-03 0.2946584299 0.0105847899 6607.2733
186 -154.2579510488 0.186E-03 0.2946826662 0.0105860306 6662.5766
190 -154.2579648879 0.182E-03 0.2947982465 0.0105875047 6703.3110
192 -154.2579602265 0.181E-03 0.2947990664 0.0105857690 6712.1425
193 -154.2579552423 0.180E-03 0.2947791798 0.0105846614 6717.7257
194 -154.2579442301 0.180E-03 0.2947102064 0.0105828896 6724.0169
196 -154.2579303539 0.178E-03 0.2946302722 0.0105803289 6769.3164
199 -154.2578884818 0.172E-03 0.2944450102 0.0105708728 6799.0335
201 -154.2578497191 0.173E-03 0.2942277828 0.0105637829 6805.2728
207 -154.2578320330 0.169E-03 0.2941530958 0.0105597264 6859.0765
210 -154.2578484717 0.166E-03 0.2942548752 0.0105624663 6895.3155
215 -154.2578798778 0.166E-03 0.2944404088 0.0105681226 6913.6749
218 -154.2579085490 0.165E-03 0.2945952912 0.0105736734 6980.9234
221 -154.2579023210 0.165E-03 0.2946226253 0.0105701751 7013.9874
228 -154.2578786504 0.163E-03 0.2944899962 0.0105660262 7032.8855
230 -154.2578789331 0.161E-03 0.2944900554 0.0105661241 7070.0979
231 -154.2578932629 0.159E-03 0.2945877779 0.0105683960 7104.1057
234 -154.2578872864 0.157E-03 0.2945487778 0.0105676731 7138.4397
235 -154.2578828193 0.156E-03 0.2945158341 0.0105670454 7148.0943
244 -154.2579167647 0.154E-03 0.2946921911 0.0105734917 7196.1336
251 -154.2578870735 0.152E-03 0.2945149633 0.0105681662 7208.6971
253 -154.2579073040 0.152E-03 0.2946315765 0.0105717370 7232.0478
255 -154.2579157479 0.151E-03 0.2946961417 0.0105727899 7253.2920
258 -154.2579448768 0.151E-03 0.2948543625 0.0105782329 7297.6597
259 -154.2579709493 0.149E-03 0.2950053265 0.0105832298 7301.9304
263 -154.2579916382 0.147E-03 0.2950789346 0.0105884537 7335.8724
266 -154.2579784894 0.146E-03 0.2950117105 0.0105859575 7347.4324
269 -154.2579866954 0.145E-03 0.2950785865 0.0105869445 7397.5010
275 -154.2579935487 0.143E-03 0.2950925436 0.0105892269 7423.6906
277 -154.2579972932 0.143E-03 0.2951188910 0.0105897164 7434.9136
281 -154.2580139275 0.142E-03 0.2952059158 0.0105929893 7452.5033
289 -154.2579851070 0.137E-03 0.2950842410 0.0105862917 7478.0947
290 -154.2579752402 0.137E-03 0.2950368822 0.0105842438 7555.9555
293 -154.2579910269 0.137E-03 0.2951212792 0.0105873247 7561.6451
297 -154.2579808977 0.135E-03 0.2950704107 0.0105853175 7564.2464
302 -154.2579944628 0.134E-03 0.2951547967 0.0105874834 7575.4867
306 -154.2579849231 0.133E-03 0.2950996155 0.0105856880 7576.5212
307 -154.2579958375 0.133E-03 0.2951667488 0.0105874698 7632.9930
308 -154.2579840575 0.133E-03 0.2951204644 0.0105847480 7683.2105
316 -154.2579933225 0.131E-03 0.2951803586 0.0105862175 7732.9572
324 -154.2579690527 0.129E-03 0.2950456593 0.0105816919 7736.0118
328 -154.2579618225 0.128E-03 0.2950217245 0.0105800081 7779.8349
335 -154.2579990531 0.127E-03 0.2952197067 0.0105872614 7814.4431
346 -154.2579791608 0.124E-03 0.2951151443 0.0105833455 7861.4468
350 -154.2579795009 0.123E-03 0.2951117571 0.0105835228 7880.9168
357 -154.2579876742 0.122E-03 0.2951425300 0.0105855127 7907.2859
359 -154.2579880939 0.121E-03 0.2951415584 0.0105856141 7910.9223
361 -154.2579970433 0.119E-03 0.2951913340 0.0105874663 7947.9608
371 -154.2580048307 0.118E-03 0.2952411742 0.0105887756 7981.3485
374 -154.2579957959 0.117E-03 0.2951937471 0.0105871263 7995.8160
375 -154.2579905504 0.117E-03 0.2951697963 0.0105860562 8001.5696
378 -154.2580065249 0.117E-03 0.2952606679 0.0105889192 8017.3430
381 -154.2579905418 0.116E-03 0.2951687612 0.0105859849 8030.7408
382 -154.2579925160 0.116E-03 0.2951879819 0.0105861057 8032.5131
383 -154.2579943091 0.116E-03 0.2951713468 0.0105873431 8056.7350
386 -154.2579900419 0.115E-03 0.2951453747 0.0105865458 8104.9017
395 -154.2579958601 0.113E-03 0.2951820414 0.0105873750 8110.4428
398 -154.2579894022 0.113E-03 0.2951410285 0.0105863220 8129.2919
402 -154.2580000690 0.113E-03 0.2951976528 0.0105884160 8139.4507
405 -154.2580008883 0.112E-03 0.2952032325 0.0105884796 8159.0418
409 -154.2579883099 0.110E-03 0.2951370472 0.0105859558 8168.3509
413 -154.2579770506 0.109E-03 0.2950725460 0.0105840207 8189.0543
418 -154.2579701109 0.109E-03 0.2950304356 0.0105829094 8231.5645
421 -154.2579669106 0.109E-03 0.2950132384 0.0105822974 8249.5064
422 -154.2579642889 0.109E-03 0.2949978118 0.0105818321 8284.7805
424 -154.2579665406 0.108E-03 0.2950032415 0.0105824782 8287.3477
433 -154.2579629918 0.106E-03 0.2950115165 0.0105810497 8292.8756
442 -154.2579416357 0.105E-03 0.2948901523 0.0105771143 8295.9997
444 -154.2579550317 0.105E-03 0.2949699411 0.0105793672 8312.0992
452 -154.2579386599 0.104E-03 0.2948889986 0.0105760536 8338.7802
========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 34.940678 GB ] [ VIRT MEM : 40.875729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116431.676362 s ] [ CPU TIME: 8022880.405156 s ] <<<<< ..
* Number of generators 24118155
.. >>>>> [ RES MEM : 34.940678 GB ] [ VIRT MEM : 40.875729 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 116431.726573 s ] [ CPU TIME: 8022880.455195 s ] <<<<< ..
* Number of selectors 24118155
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 24516519
* Number of fragmented tasks 10573
* Number of threads for PT2 72
* Memory (Gb) 36.33512108344585
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2080383131 0.140E-02 0.3148992615 0.0113182094 1342.7149
4 -154.2070348659 0.146E-02 0.3097522029 0.0111185446 1558.4193
5 -154.2060533293 0.153E-02 0.3044139813 0.0109344867 1800.8247
6 -154.2062034407 0.124E-02 0.3051078423 0.0109643319 2120.9181
7 -154.2060213568 0.104E-02 0.3039905256 0.0109351611 2355.8324
8 -154.2058673799 0.906E-03 0.3030986120 0.0109032257 2577.4532
9 -154.2055941916 0.843E-03 0.3014107726 0.0108588856 2807.9641
10 -154.2055419282 0.756E-03 0.3012479563 0.0108426551 2905.8392
12 -154.2057333714 0.808E-03 0.3027020709 0.0108623361 3025.6523
13 -154.2058468246 0.744E-03 0.3031406458 0.0108925531 3108.5669
14 -154.2057030480 0.704E-03 0.3020200627 0.0108776523 3341.5661
15 -154.2056060088 0.695E-03 0.3017665704 0.0108512923 3476.4983
18 -154.2057218445 0.663E-03 0.3023544232 0.0108742537 3560.8483
19 -154.2055024430 0.661E-03 0.3012913895 0.0108296909 3770.7842
20 -154.2054846240 0.627E-03 0.3007994169 0.0108404109 4034.1377
21 -154.2052941393 0.626E-03 0.2998725797 0.0108012553 4051.8952
23 -154.2051254216 0.589E-03 0.2991879470 0.0107629184 4124.3584
24 -154.2051071480 0.564E-03 0.2992031247 0.0107550703 4305.0128
27 -154.2051057675 0.485E-03 0.2993540379 0.0107497811 4522.5970
28 -154.2051050327 0.468E-03 0.2992106592 0.0107540619 4635.6889
29 -154.2051116580 0.451E-03 0.2992053214 0.0107567064 4825.6283
30 -154.2050514910 0.440E-03 0.2988141559 0.0107470367 4944.8212
32 -154.2049366174 0.420E-03 0.2982249296 0.0107240068 5148.8001
33 -154.2049460801 0.407E-03 0.2982266467 0.0107270766 5170.4732
34 -154.2048859663 0.406E-03 0.2978628352 0.0107172047 5371.3483
36 -154.2048409708 0.387E-03 0.2974200251 0.0107161424 5420.3822
37 -154.2048084736 0.377E-03 0.2972596561 0.0107093387 5457.5172
38 -154.2049024237 0.379E-03 0.2976501402 0.0107304942 5552.8039
39 -154.2050175347 0.387E-03 0.2984268465 0.0107466767 5663.6969
41 -154.2050835346 0.365E-03 0.2988957663 0.0107552986 5722.1193
42 -154.2050574232 0.357E-03 0.2987911977 0.0107490977 5870.3757
43 -154.2050361202 0.349E-03 0.2987345250 0.0107430784 6004.3674
44 -154.2050233643 0.341E-03 0.2986437853 0.0107404606 6100.8488
46 -154.2050060331 0.327E-03 0.2985371152 0.0107369416 6126.0023
47 -154.2049952742 0.320E-03 0.2984077965 0.0107374226 6285.7358
50 -154.2048335441 0.313E-03 0.2975919316 0.0107048543 6398.9083
51 -154.2047768958 0.312E-03 0.2972882921 0.0106941601 6400.2472
52 -154.2048406354 0.313E-03 0.2976975232 0.0107040094 6577.4893
55 -154.2047563224 0.297E-03 0.2972488983 0.0106872472 6642.3788
58 -154.2047452573 0.286E-03 0.2971602494 0.0106853038 6749.1259
62 -154.2047401683 0.283E-03 0.2969913253 0.0106892516 6779.8304
63 -154.2047047340 0.278E-03 0.2968438623 0.0106803654 6846.7062
64 -154.2046757900 0.275E-03 0.2966671725 0.0106754320 6928.8992
67 -154.2046761738 0.270E-03 0.2966792818 0.0106751868 6978.7121
68 -154.2047090620 0.269E-03 0.2969850763 0.0106771016 7075.1723
69 -154.2048027929 0.281E-03 0.2974910881 0.0106947477 7093.4303
73 -154.2047868874 0.269E-03 0.2973576945 0.0106932967 7140.4275
74 -154.2047618401 0.267E-03 0.2972391086 0.0106879372 7177.4658
75 -154.2047213539 0.268E-03 0.2970241122 0.0106802619 7277.6253
77 -154.2046486850 0.270E-03 0.2966473236 0.0106661839 7404.9811
80 -154.2045698233 0.270E-03 0.2961590352 0.0106533704 7486.2632
82 -154.2045790089 0.262E-03 0.2961798000 0.0106557074 7535.3150
84 -154.2045961455 0.257E-03 0.2961854042 0.0106614843 7540.5376
86 -154.2045689253 0.246E-03 0.2960291048 0.0106572596 7559.5782
87 -154.2045522412 0.244E-03 0.2959641059 0.0106533900 7592.9063
89 -154.2045416130 0.239E-03 0.2958482743 0.0106532793 7617.4262
90 -154.2045604799 0.237E-03 0.2959863182 0.0106556126 7629.3849
91 -154.2045900731 0.236E-03 0.2961750335 0.0106604603 7697.0420
92 -154.2045988309 0.235E-03 0.2962272402 0.0106620586 7713.0434
95 -154.2045747652 0.233E-03 0.2961184567 0.0106563367 7761.4293
96 -154.2045837790 0.228E-03 0.2960942534 0.0106605559 7763.7123
97 -154.2045840835 0.226E-03 0.2961366826 0.0106592794 7807.6793
98 -154.2045717570 0.224E-03 0.2960219256 0.0106586813 7823.8534
100 -154.2045752054 0.220E-03 0.2960430244 0.0106588451 7927.5868
103 -154.2045630071 0.216E-03 0.2959609483 0.0106573707 7949.8592
104 -154.2045506193 0.214E-03 0.2958926783 0.0106550480 7993.5146
107 -154.2045219707 0.211E-03 0.2957302172 0.0106499145 8003.5474
109 -154.2045067721 0.208E-03 0.2956233206 0.0106480257 8141.0525
113 -154.2045300560 0.204E-03 0.2957024936 0.0106541016 8144.3721
114 -154.2045347549 0.202E-03 0.2956665481 0.0106569837 8149.0605
115 -154.2045175894 0.201E-03 0.2955547946 0.0106541485 8184.0104
118 -154.2044966658 0.197E-03 0.2954912387 0.0106483677 8222.5745
119 -154.2044761925 0.196E-03 0.2953697401 0.0106447275 8248.3773
120 -154.2044513212 0.196E-03 0.2952295343 0.0106401608 8284.7598
122 -154.2044286337 0.196E-03 0.2951309088 0.0106352959 8286.4990
123 -154.2044152994 0.195E-03 0.2950844966 0.0106318465 8356.0843
124 -154.2044172705 0.193E-03 0.2951039616 0.0106318592 8358.0842
125 -154.2044168116 0.192E-03 0.2951165431 0.0106312881 8462.4962
127 -154.2044073314 0.193E-03 0.2950443736 0.0106300855 8472.9145
128 -154.2043798607 0.193E-03 0.2948892174 0.0106251171 8489.4682
129 -154.2043899266 0.190E-03 0.2949371694 0.0106273579 8511.1889
131 -154.2043646723 0.188E-03 0.2948166694 0.0106220415 8558.1045
132 -154.2043735153 0.187E-03 0.2948904860 0.0106229992 8566.6989
133 -154.2043530090 0.186E-03 0.2947853507 0.0106188456 8569.9979
135 -154.2043551935 0.183E-03 0.2948207165 0.0106185318 8620.2590
137 -154.2043288222 0.182E-03 0.2946513923 0.0106143519 8647.7054
138 -154.2043271222 0.181E-03 0.2946760135 0.0106131214 8674.5545
139 -154.2043301873 0.180E-03 0.2946805478 0.0106140701 8701.2107
141 -154.2044041130 0.187E-03 0.2950460417 0.0106292217 8720.9526
142 -154.2044098719 0.186E-03 0.2950734396 0.0106305092 8749.4075
143 -154.2044029274 0.185E-03 0.2950338512 0.0106292171 8772.1819
144 -154.2043922804 0.184E-03 0.2949853432 0.0106268495 8795.5849
145 -154.2043969839 0.183E-03 0.2950340584 0.0106269024 8819.9229
146 -154.2043968249 0.181E-03 0.2950233964 0.0106270358 8848.2102
147 -154.2044051144 0.180E-03 0.2950541740 0.0106290399 8856.8962
148 -154.2043945737 0.179E-03 0.2950061559 0.0106269180 8866.5352
149 -154.2043783830 0.179E-03 0.2949072631 0.0106241355 8935.8433
151 -154.2043873502 0.178E-03 0.2949829998 0.0106252865 8938.2974
152 -154.2043899795 0.177E-03 0.2950107545 0.0106253334 8980.6202
153 -154.2044000660 0.176E-03 0.2950751661 0.0106269045 8986.9687
154 -154.2044066357 0.175E-03 0.2950827014 0.0106292758 9044.8452
155 -154.2043923691 0.175E-03 0.2949993581 0.0106266363 9089.7316
157 -154.2044462812 0.175E-03 0.2953425804 0.0106351902 9124.5885
159 -154.2044709711 0.176E-03 0.2954914368 0.0106394331 9154.9399
160 -154.2044563280 0.175E-03 0.2954147692 0.0106366400 9180.3384
162 -154.2044579521 0.174E-03 0.2954528996 0.0106361479 9226.6885
165 -154.2044952900 0.175E-03 0.2956389581 0.0106435224 9257.5267
167 -154.2044983226 0.173E-03 0.2956226598 0.0106452296 9308.7382
168 -154.2044979264 0.172E-03 0.2956221309 0.0106451973 9344.8129
169 -154.2044812741 0.169E-03 0.2955401629 0.0106420434 9365.0759
170 -154.2044841651 0.168E-03 0.2955562827 0.0106424945 9370.3669
171 -154.2044727990 0.167E-03 0.2954942877 0.0106404409 9382.3081
172 -154.2044689238 0.166E-03 0.2954703658 0.0106397501 9421.1665
173 -154.2044753172 0.165E-03 0.2954952940 0.0106412253 9424.2938
174 -154.2044773640 0.164E-03 0.2955205799 0.0106412640 9453.9912
175 -154.2044661129 0.164E-03 0.2954566115 0.0106392216 9483.3953
176 -154.2044694799 0.162E-03 0.2954537138 0.0106404341 9496.7528
177 -154.2045008748 0.164E-03 0.2956376118 0.0106458831 9519.9131
180 -154.2044819033 0.163E-03 0.2955307951 0.0106422341 9559.6497
181 -154.2044954827 0.162E-03 0.2955928017 0.0106451553 9566.7655
182 -154.2045139194 0.162E-03 0.2956858682 0.0106487783 9606.5347
186 -154.2045113346 0.159E-03 0.2956658689 0.0106484944 9641.0493
188 -154.2045256865 0.159E-03 0.2957689453 0.0106503946 9690.5404
189 -154.2045310028 0.158E-03 0.2958232889 0.0106506340 9712.6964
192 -154.2045592541 0.157E-03 0.2960019998 0.0106553533 9734.8112
193 -154.2045611058 0.156E-03 0.2960105308 0.0106556964 9755.2954
194 -154.2045492237 0.156E-03 0.2959294047 0.0106540724 9771.2498
195 -154.2045550447 0.155E-03 0.2959738499 0.0106547617 9811.6444
197 -154.2045776739 0.154E-03 0.2961070632 0.0106588395 9843.9159
201 -154.2045530250 0.152E-03 0.2959763035 0.0106541739 9884.3281
203 -154.2045468027 0.151E-03 0.2959521112 0.0106526901 9912.5252
205 -154.2045508655 0.149E-03 0.2959523257 0.0106540844 9920.7916
206 -154.2045480177 0.149E-03 0.2959321348 0.0106537442 9929.3697
207 -154.2045427035 0.148E-03 0.2958954692 0.0106529647 9963.7882
210 -154.2045538505 0.148E-03 0.2959523149 0.0106550215 9989.6451
213 -154.2045451376 0.147E-03 0.2959140663 0.0106531857 10013.4696
214 -154.2045463958 0.146E-03 0.2959264091 0.0106532049 10023.3788
215 -154.2045508061 0.146E-03 0.2959586042 0.0106537656 10043.3386
216 -154.2045602339 0.145E-03 0.2960081379 0.0106555660 10045.3263
217 -154.2045411992 0.146E-03 0.2959029101 0.0106520994 10082.9017
218 -154.2045438668 0.145E-03 0.2959001750 0.0106532038 10132.1876
221 -154.2045657953 0.144E-03 0.2960300423 0.0106570498 10144.2527
222 -154.2045574401 0.144E-03 0.2959819512 0.0106556647 10161.4456
224 -154.2045558547 0.143E-03 0.2959837244 0.0106548915 10200.6212
226 -154.2045570715 0.142E-03 0.2959942841 0.0106549799 10208.6821
228 -154.2045648620 0.142E-03 0.2960625737 0.0106556914 10231.0121
229 -154.2045792116 0.142E-03 0.2961477261 0.0106582726 10272.3405
230 -154.2045781710 0.141E-03 0.2961492049 0.0106579147 10285.2386
231 -154.2045679869 0.141E-03 0.2961037343 0.0106557667 10300.8023
232 -154.2045606427 0.140E-03 0.2960634761 0.0106543853 10353.0413
236 -154.2045783722 0.140E-03 0.2961633666 0.0106575207 10355.6302
241 -154.2045728211 0.138E-03 0.2961407680 0.0106561725 10439.2983
245 -154.2045800125 0.136E-03 0.2962021170 0.0106569115 10471.7615
248 -154.2045786885 0.136E-03 0.2961888865 0.0106567969 10476.9279
250 -154.2045552615 0.136E-03 0.2960546624 0.0106527022 10493.0783
251 -154.2045487008 0.136E-03 0.2960293152 0.0106511844 10548.8796
253 -154.2045475806 0.135E-03 0.2960390072 0.0106504504 10579.9062
256 -154.2045303662 0.134E-03 0.2959532945 0.0106469924 10583.5680
258 -154.2045229470 0.132E-03 0.2959003708 0.0106461575 10618.1871
259 -154.2045281661 0.132E-03 0.2959048875 0.0106478282 10653.2852
260 -154.2045350676 0.132E-03 0.2959281271 0.0106496961 10673.0422
263 -154.2045321555 0.130E-03 0.2959303984 0.0106487088 10696.5023
266 -154.2045268305 0.129E-03 0.2959059444 0.0106476332 10733.8673
267 -154.2045293089 0.129E-03 0.2959297304 0.0106477453 10774.3029
268 -154.2045180147 0.129E-03 0.2958691465 0.0106455603 10786.0785
270 -154.2045011702 0.127E-03 0.2958165473 0.0106410663 10846.2198
275 -154.2045149885 0.126E-03 0.2958817352 0.0106442678 10852.2074
276 -154.2045035334 0.126E-03 0.2958241848 0.0106420538 10855.0452
277 -154.2044965552 0.126E-03 0.2957788181 0.0106409201 10887.0082
280 -154.2045001990 0.125E-03 0.2957979203 0.0106415401 10900.1866
281 -154.2044956304 0.125E-03 0.2957783738 0.0106405714 10934.5449
284 -154.2045238852 0.123E-03 0.2959672141 0.0106447597 10983.2322
291 -154.2045155394 0.121E-03 0.2959219951 0.0106433013 11018.5911
292 -154.2045077364 0.121E-03 0.2958845827 0.0106416860 11075.9826
294 -154.2044900339 0.121E-03 0.2957858886 0.0106384196 11109.4472
297 -154.2044921366 0.121E-03 0.2957867275 0.0106391926 11141.4991
300 -154.2044905249 0.120E-03 0.2957684294 0.0106393090 11149.6943
305 -154.2044589192 0.120E-03 0.2955685291 0.0106340911 11206.3761
307 -154.2044746584 0.119E-03 0.2956540720 0.0106370206 11261.2604
308 -154.2044745045 0.119E-03 0.2956452732 0.0106371497 11272.5512
312 -154.2044679916 0.118E-03 0.2956087641 0.0106359400 11328.2322
316 -154.2044837230 0.117E-03 0.2956699763 0.0106395739 11335.1733
318 -154.2044913089 0.117E-03 0.2957135434 0.0106408641 11352.6695
319 -154.2044977946 0.117E-03 0.2957474827 0.0106421336 11400.3471
322 -154.2045001186 0.116E-03 0.2957557341 0.0106427358 11411.4952
324 -154.2045149053 0.116E-03 0.2958313087 0.0106457020 11441.9374
325 -154.2045150436 0.115E-03 0.2958282343 0.0106458669 11466.0343
330 -154.2045064157 0.114E-03 0.2957945046 0.0106438825 11480.8051
331 -154.2045031509 0.114E-03 0.2957775678 0.0106432287 11511.0316
335 -154.2045423097 0.115E-03 0.2960023070 0.0106501674 11532.1617
340 -154.2045398122 0.112E-03 0.2959975365 0.0106494285 11550.7405
342 -154.2045637420 0.113E-03 0.2961270944 0.0106540311 11552.4399
343 -154.2045573065 0.113E-03 0.2960904165 0.0106528916 11622.3028
349 -154.2045832938 0.112E-03 0.2962337319 0.0106576602 11625.5855
350 -154.2045879707 0.112E-03 0.2962493386 0.0106587783 11632.7573
352 -154.2045966591 0.111E-03 0.2962906623 0.0106606106 11639.7985
353 -154.2046018221 0.111E-03 0.2963249928 0.0106613966 11661.1982
357 -154.2045838598 0.110E-03 0.2962228544 0.0106581424 11738.0353
359 -154.2045779156 0.109E-03 0.2961781786 0.0106573422 11773.9556
360 -154.2045789704 0.109E-03 0.2961850540 0.0106575216 11838.0046
367 -154.2045620129 0.108E-03 0.2961021268 0.0106540747 11839.9004
374 -154.2045716172 0.107E-03 0.2961539305 0.0106558747 11844.7998
========== ================= =========== =============== =============== =================
n_d = 52223159
Using pt2-matching weight in selection
# PT2 weight 0.9290495 1.076369
# Total weight 0.9290495 2.086872
.. >>>>> [ RES MEM : 33.498158 GB ] [ VIRT MEM : 36.273243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128404.455335 s ] [ CPU TIME: 8850081.411576 s ] <<<<< ..
* Number of generators 35898208
.. >>>>> [ RES MEM : 33.498158 GB ] [ VIRT MEM : 36.273243 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 128404.532175 s ] [ CPU TIME: 8850081.488182 s ] <<<<< ..
* Number of selectors 35898208
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 0.8976982 1.113960
# Total weight 0.8976982 2.159754
* Correlation ratio 0.9093993623695210
Summary at N_det = 36927350
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.20334204 -154.14967814
# Excit. (au) 0.00000000 0.05366390
# Excit. (eV) 0.00000000 1.46026961
# PT2 -0.05459310 0.00010368 -0.05490983 0.00010701
# rPT2 -0.05402180 0.00010259 -0.05433071 0.00010588
#
# E+PT2 -154.25793513 0.00010368 -154.20458797 0.00010701
# E+rPT2 -154.25736383 0.00010259 -154.20400885 0.00010588
# Excit. (au) 0.00000000 0.00014662 0.05334716 0.00014900
# Excit. (eV) 0.00000000 0.00398985 1.45165082 0.00405438
# ============ ============================= =============================
N_det = 36927350
N_states = 2
N_sop = 973286
* State 1
< S^2 > = 4.704848985332294E-011
E = -154.203342037593
Variance = 0.294871992026795
PT norm = 0.102836544065247
PT2 = -5.459309632508758E-002
rPT2 = -5.402179665874272E-002
E+PT2 = -154.257935133918 +/- 1.036789593433197E-004
E+rPT2 = -154.257363834252 +/- 1.025939914835172E-004
* State 2
< S^2 > = 2.00000002497314
E = -154.149678139851
Variance = 0.296236479777004
PT norm = 0.103243389378462
PT2 = -5.490983073748787E-002
rPT2 = -5.433070898282231E-002
E+PT2 = -154.204587970588 +/- 1.070065546729421E-004
E+rPT2 = -154.204008848834 +/- 1.058779803744859E-004
-----
Variational Energy difference (au | eV)
Delta E = 5.366389774201252E-002 1.46026960677650
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.334716332961223E-002 1.45165082105072
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.335498541791139E-002 1.45186367099799
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.720125093906
Vee = 148.605576628516
Vecp = 0.000000000000000E+000
T = 154.072634647757
State 2
---------
Vnn = 98.8385717800406
Ven = -555.463972240873
Vee = 148.397355708821
Vecp = 0.000000000000000E+000
T = 154.078366612160
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0597 -154.26334576
-0.0649 -154.26450228
-0.0713 -154.26536670
-0.0801 -154.26620905
-0.0905 -154.26619554
-0.1042 -154.26654281
-0.1316 -154.26603265
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0614 -154.21386726 0.04947850 1.34637922
-0.0662 -154.21287884 0.05162344 1.40474586
-0.0705 -154.21296042 0.05240628 1.42604809
-0.0756 -154.21320597 0.05300308 1.44228774
-0.0842 -154.21254198 0.05365356 1.45998821
-0.0987 -154.21218529 0.05435752 1.47914415
-0.1299 -154.21159801 0.05443465 1.48124280
=========== =================== =================== ===================
* Number of unique beta determinants 3779602
* Number of unique alpha determinants 3779602
.. >>>>> [ RES MEM : 51.565205 GB ] [ VIRT MEM : 61.001869 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 163008.638497 s ] [ CPU TIME: ************** s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 2
* Number of states in diagonalization 4
* Number of determinants 89150713
* Number of threads for diagonalization 72
* Memory(Gb) 116.1131077967584
===== ================ =========== =========== ================ =========== ===========
Iter Energy S^2 Residual Energy S^2 Residual
===== ================ =========== =========== ================ =========== ===========
1 -154.2033420377 0.000000 0.193E-02 -154.1496781401 2.000000 0.237E-02
2 -154.2117315944 0.000000 0.286E-03 -154.1601746607 2.000000 0.414E-03
3 -154.2119898717 0.000000 0.296E-04 -154.1605579818 2.000000 0.387E-04
4 -154.2120366518 0.000000 0.238E-05 -154.1606280078 2.000000 0.354E-05
5 -154.2120425710 0.000000 0.664E-06 -154.1606377162 2.000000 0.122E-05
6 -154.2120439543 0.000000 0.108E-06 -154.1606403235 2.000000 0.239E-06
7 -154.2120442823 0.000000 0.273E-07 -154.1606410429 2.000000 0.651E-07
8 -154.2120443580 0.000000 0.719E-08 -154.1606412252 2.000000 0.160E-07
9 -154.2120443753 0.000000 0.130E-08 -154.1606412713 2.000000 0.389E-08
10 -154.2120443788 0.000000 0.254E-09 -154.1606412823 2.000000 0.895E-09
11 -154.2120443795 0.000000 0.561E-10 -154.1606412848 2.000000 0.212E-09
12 -154.2120443796 0.000000 0.137E-10 -154.1606412854 2.000000 0.495E-10
====== ================ =========== =========== ================ =========== ===========
.. >>>>> [ RES MEM : 140.576698 GB ] [ VIRT MEM : 150.009209 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574124.761010 s ] [ CPU TIME: ************** s ] <<<<< ..
.. >>>>> [ RES MEM : 50.906345 GB ] [ VIRT MEM : 60.337315 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 574134.425629 s ] [ CPU TIME: ************** s ] <<<<< ..
* Energy of state 1 -154.2120443796466
* S^2 of state 1 0.2097486888253517E-10
* Energy of state 2 -154.1606412854405
* S^2 of state 2 1.999999957189823
* Saved determinants 89150713
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 0.8976982 1.113960
# Total weight 0.8976982 2.163495
.. >>>>> [ RES MEM : 49.768166 GB ] [ VIRT MEM : 52.554688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575493.938278 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 86700796
.. >>>>> [ RES MEM : 49.768166 GB ] [ VIRT MEM : 52.554688 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575494.125874 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 86700796
* Number of comb teeth 100
* pt2_n_tasks_max 384
* PT2 Energy denominator -154.2120443796466
* PT2 Energy denominator -154.1606412854405
.. >>>>> [ RES MEM : 79.601204 GB ] [ VIRT MEM : 82.473640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575584.519039 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 24196687
.. >>>>> [ RES MEM : 79.601204 GB ] [ VIRT MEM : 82.473640 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 575584.569562 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 24196687
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 24444517
* Number of fragmented tasks 6590
* Number of threads for PT2 72
* Memory (Gb) 47.34425409320742
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2612706181 0.128E-02 0.2720637610 0.0093147897 2383.4063
4 -154.2599878577 0.163E-02 0.2654000449 0.0090664687 2916.2666
5 -154.2592356430 0.145E-02 0.2624469281 0.0088897399 3330.2754
6 -154.2600907694 0.146E-02 0.2678955498 0.0090207921 3787.7843
7 -154.2602046127 0.123E-02 0.2679119157 0.0090567234 4074.9384
8 -154.2597548388 0.114E-02 0.2655298662 0.0089697249 4450.9178
9 -154.2594362237 0.101E-02 0.2635800425 0.0089166162 4838.8422
10 -154.2595991792 0.965E-03 0.2642530864 0.0089535332 4934.5039
11 -154.2594750251 0.853E-03 0.2635048296 0.0089320453 5012.3880
12 -154.2593876803 0.788E-03 0.2631724694 0.0089092451 5169.4187
13 -154.2593333058 0.726E-03 0.2625537287 0.0089116215 5278.1288
14 -154.2593201718 0.671E-03 0.2624718196 0.0089081208 5573.8587
15 -154.2597177868 0.744E-03 0.2647377664 0.0089773527 5742.5496
17 -154.2596777139 0.668E-03 0.2644640432 0.0089708994 5874.4668
19 -154.2596680692 0.591E-03 0.2645063340 0.0089647742 6141.2705
20 -154.2595546645 0.572E-03 0.2637930479 0.0089472985 6408.6768
21 -154.2594795886 0.548E-03 0.2632519013 0.0089368817 6490.7577
23 -154.2592015221 0.547E-03 0.2620148071 0.0088747688 6687.6143
24 -154.2594909372 0.579E-03 0.2637605618 0.0089240891 6764.9079
26 -154.2595635134 0.589E-03 0.2641295674 0.0089393052 6821.2374
27 -154.2595019377 0.577E-03 0.2637726084 0.0089287182 7104.7048
28 -154.2594907822 0.556E-03 0.2636812375 0.0089273957 7355.8500
29 -154.2593451194 0.556E-03 0.2629252783 0.0088988473 7408.1566
30 -154.2595244885 0.572E-03 0.2640543189 0.0089273193 7613.9215
31 -154.2594643738 0.564E-03 0.2637518027 0.0089173590 7709.1885
32 -154.2595211033 0.556E-03 0.2639266257 0.0089312194 7794.0679
33 -154.2596716303 0.553E-03 0.2648281578 0.0089571539 7984.9463
34 -154.2596884083 0.546E-03 0.2650264602 0.0089572182 8023.7586
35 -154.2596473273 0.531E-03 0.2646776412 0.0089534181 8167.7603
37 -154.2596315249 0.496E-03 0.2645799363 0.0089504822 8279.6084
40 -154.2597613010 0.484E-03 0.2655064141 0.0089680813 8363.3868
41 -154.2597615122 0.472E-03 0.2655063053 0.0089679353 8430.6765
42 -154.2595732223 0.473E-03 0.2643961187 0.0089350415 8638.1335
43 -154.2595487421 0.462E-03 0.2641852488 0.0089325745 8707.7426
44 -154.2595906182 0.451E-03 0.2643167139 0.0089432386 8795.1311
46 -154.2596247495 0.432E-03 0.2645254669 0.0089498190 8871.7931
48 -154.2595785092 0.421E-03 0.2643000877 0.0089402659 8998.0860
49 -154.2595442927 0.414E-03 0.2641491810 0.0089331445 9000.9790
50 -154.2595089572 0.407E-03 0.2639944473 0.0089254704 9083.2843
51 -154.2596577541 0.419E-03 0.2648622992 0.0089513440 9139.1855
52 -154.2596794830 0.411E-03 0.2650405815 0.0089539034 9168.8956
53 -154.2596840296 0.404E-03 0.2650533107 0.0089555161 9281.0279
55 -154.2595536560 0.401E-03 0.2643081878 0.0089315939 9297.9434
58 -154.2596707134 0.404E-03 0.2649975073 0.0089525409 9416.4548
60 -154.2596560555 0.391E-03 0.2649019594 0.0089497127 9427.5264
61 -154.2596866397 0.385E-03 0.2650966809 0.0089547120 9487.3305
62 -154.2597220560 0.381E-03 0.2653339208 0.0089596510 9525.2988
63 -154.2597019618 0.373E-03 0.2652151897 0.0089562951 9609.0267
67 -154.2596846620 0.362E-03 0.2651850200 0.0089521660 9639.2116
68 -154.2596822792 0.351E-03 0.2652726947 0.0089485242 9646.2765
69 -154.2596962423 0.346E-03 0.2653570714 0.0089508934 9758.4554
71 -154.2596548512 0.338E-03 0.2651463907 0.0089427442 9781.5195
74 -154.2597345806 0.325E-03 0.2655129227 0.0089598291 9877.2078
75 -154.2597881823 0.325E-03 0.2658443627 0.0089686809 9903.9709
76 -154.2597152110 0.329E-03 0.2654678186 0.0089543390 9978.1941
77 -154.2597063918 0.325E-03 0.2653874537 0.0089536839 9993.9630
78 -154.2596726402 0.323E-03 0.2651623310 0.0089485302 10080.7392
80 -154.2596417159 0.315E-03 0.2650227599 0.0089412907 10122.0224
81 -154.2596665884 0.312E-03 0.2651180036 0.0089471453 10146.8007
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========== ================= =========== =============== =============== =================
.. >>>>> [ RES MEM : 73.592476 GB ] [ VIRT MEM : 83.952827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 593608.792036 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 62701303
.. >>>>> [ RES MEM : 73.592476 GB ] [ VIRT MEM : 83.952827 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 593608.926807 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 62701303
* Number of comb teeth 100
* pt2_n_tasks_max 384
* Number of tasks 63107093
* Number of fragmented tasks 10945
* Number of threads for PT2 72
* Memory (Gb) 49.24771447036415
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -154.2046744512 0.158E-02 0.2433608686 0.0083454037 2791.5180
4 -154.2049712426 0.117E-02 0.2457376448 0.0083843126 3237.5465
5 -154.2052141703 0.919E-03 0.2472501740 0.0084195658 3788.5230
6 -154.2060683414 0.117E-02 0.2524370820 0.0085562346 4232.3162
7 -154.2061373093 0.940E-03 0.2527044834 0.0085745013 4757.1614
8 -154.2059192859 0.854E-03 0.2516863318 0.0085307482 5410.4127
9 -154.2059342259 0.750E-03 0.2520885235 0.0085238993 5829.0994
11 -154.2059492915 0.607E-03 0.2517935605 0.0085410441 6065.8588
12 -154.2062386649 0.644E-03 0.2535594983 0.0085868559 6366.6585
13 -154.2063494138 0.602E-03 0.2541933440 0.0086075925 6418.9679
14 -154.2064962291 0.576E-03 0.2550450741 0.0086326450 6736.5724
15 -154.2065584302 0.538E-03 0.2556708404 0.0086347950 6996.5750
17 -154.2066336923 0.496E-03 0.2562935141 0.0086431440 7094.0580
18 -154.2065040687 0.485E-03 0.2555189582 0.0086202749 7371.2967
19 -154.2064474767 0.459E-03 0.2553432766 0.0086043823 7757.4342
20 -154.2065884594 0.458E-03 0.2561036669 0.0086309297 8143.2214
21 -154.2066951454 0.448E-03 0.2566838761 0.0086502630 8356.2617
22 -154.2066856337 0.427E-03 0.2565931576 0.0086501293 8481.7245
23 -154.2066912354 0.413E-03 0.2566184845 0.0086512714 8592.1595
24 -154.2067039342 0.396E-03 0.2567807655 0.0086503868 8854.4611
26 -154.2068175280 0.365E-03 0.2572671264 0.0086755521 8991.3896
27 -154.2067363434 0.360E-03 0.2567969339 0.0086616777 9382.4123
28 -154.2067801346 0.350E-03 0.2568839518 0.0086735766 9568.5118
29 -154.2066952642 0.348E-03 0.2563914239 0.0086583990 9937.7732
30 -154.2066105187 0.347E-03 0.2557522438 0.0086475028 10298.6128
31 -154.2065532859 0.341E-03 0.2554882619 0.0086364680 10378.1081
32 -154.2065357032 0.329E-03 0.2553765034 0.0086337854 10688.2609
33 -154.2064473686 0.331E-03 0.2548320782 0.0086194430 10791.7935
34 -154.2064857023 0.336E-03 0.2552289570 0.0086206494 11222.6774
35 -154.2065212895 0.329E-03 0.2555067615 0.0086253518 11346.2789
36 -154.2065452905 0.318E-03 0.2555891109 0.0086326953 11478.7244
37 -154.2065676286 0.310E-03 0.2558712623 0.0086322495 11544.0596
38 -154.2065492274 0.302E-03 0.2557797966 0.0086280299 11613.9878
39 -154.2064305388 0.306E-03 0.2552299063 0.0086026082 11787.4569
40 -154.2065287641 0.314E-03 0.2557921729 0.0086198111 11898.7093
41 -154.2066159526 0.319E-03 0.2561794633 0.0086381854 12077.3129
42 -154.2066569567 0.314E-03 0.2564068070 0.0086464133 12302.4903
43 -154.2066181603 0.313E-03 0.2561868626 0.0086391164 12681.9153
44 -154.2065739022 0.309E-03 0.2559693546 0.0086297072 12883.0894
47 -154.2064545712 0.307E-03 0.2551699462 0.0086119884 13096.9944
48 -154.2063971042 0.306E-03 0.2548253236 0.0086019808 13258.7068
49 -154.2063723554 0.299E-03 0.2546854699 0.0085971369 13348.1075
50 -154.2063838259 0.293E-03 0.2548004097 0.0085972343 13398.1426
51 -154.2063633587 0.288E-03 0.2546827783 0.0085934367 13658.4499
53 -154.2063392074 0.288E-03 0.2545206759 0.0085897191 13740.2553
54 -154.2063777173 0.285E-03 0.2547214874 0.0085970699 13749.5584
55 -154.2063643719 0.284E-03 0.2546347095 0.0085952145 13835.7856
56 -154.2063697758 0.279E-03 0.2547281694 0.0085946295 14025.2099
58 -154.2062872781 0.276E-03 0.2543382016 0.0085772236 14033.5042
59 -154.2063291109 0.275E-03 0.2545480453 0.0085851137 14063.8189
60 -154.2063258256 0.275E-03 0.2544975827 0.0085855418 14159.7280
61 -154.2063822605 0.276E-03 0.2548810161 0.0085935627 14313.3550
62 -154.2064113324 0.273E-03 0.2551058307 0.0085974809 14345.4605
63 -154.2063615835 0.274E-03 0.2548058614 0.0085889785 14454.7570
65 -154.2063049618 0.272E-03 0.2544522631 0.0085802451 14665.5538
67 -154.2063730397 0.268E-03 0.2548461451 0.0085921185 14709.7162
68 -154.2063635823 0.267E-03 0.2548299001 0.0085893183 14760.2718
69 -154.2063703595 0.263E-03 0.2548610701 0.0085906444 14779.1569
70 -154.2064137792 0.263E-03 0.2550867863 0.0085990158 14841.5620
71 -154.2064194724 0.260E-03 0.2551731667 0.0085984190 15001.4201
72 -154.2064290416 0.256E-03 0.2552637013 0.0085990551 15056.1959
73 -154.2063626478 0.261E-03 0.2549240551 0.0085860951 15139.3441
74 -154.2064143845 0.258E-03 0.2552130870 0.0085955219 15155.3146
75 -154.2064286512 0.255E-03 0.2552940222 0.0085980003 15287.2200
77 -154.2065268459 0.258E-03 0.2558247529 0.0086166461 15296.4995
78 -154.2064983535 0.256E-03 0.2556535876 0.0086119069 15422.1644
79 -154.2064887616 0.253E-03 0.2555899323 0.0086105504 15487.1109
80 -154.2064659443 0.256E-03 0.2554325618 0.0086073143 15572.6399
81 -154.2064535646 0.253E-03 0.2553355291 0.0086056694 15819.5917
84 -154.2064941814 0.245E-03 0.2555740403 0.0086125890 15838.4238
85 -154.2064967203 0.241E-03 0.2556320240 0.0086121131 15926.9977
86 -154.2065452770 0.243E-03 0.2559678920 0.0086190587 15962.7678
87 -154.2065172624 0.242E-03 0.2557982197 0.0086142434 16028.1659
89 -154.2064621476 0.241E-03 0.2555186161 0.0086033844 16104.4059
91 -154.2063924856 0.240E-03 0.2551688770 0.0085896713 16214.2509
92 -154.2064309160 0.240E-03 0.2553807913 0.0085970197 16253.9778
93 -154.2064243270 0.238E-03 0.2553370251 0.0085958649 16309.0662
95 -154.2064540684 0.231E-03 0.2554988569 0.0086020621 16341.1539
96 -154.2065111246 0.236E-03 0.2557801408 0.0086137850 16414.0650
97 -154.2064912947 0.234E-03 0.2556922875 0.0086097468 16506.7791
100 -154.2065270284 0.228E-03 0.2559115045 0.0086157024 16552.0710
101 -154.2065197700 0.226E-03 0.2558682106 0.0086145268 16625.7073
103 -154.2065023067 0.224E-03 0.2557564156 0.0086114256 16729.7309
104 -154.2064831956 0.223E-03 0.2556364871 0.0086082964 16803.0189
105 -154.2064862131 0.221E-03 0.2556605579 0.0086085991 16852.3840
107 -154.2065073173 0.218E-03 0.2557817156 0.0086127009 16935.4524
109 -154.2064923560 0.213E-03 0.2557714594 0.0086076152 16954.0452
110 -154.2064638743 0.213E-03 0.2556195455 0.0086024008 16965.8669
111 -154.2064259404 0.214E-03 0.2554214688 0.0085950986 17083.5570
113 -154.2064018065 0.212E-03 0.2553096044 0.0085899177 17162.2449
114 -154.2063773496 0.212E-03 0.2551961735 0.0085848201 17202.0774
115 -154.2063598937 0.211E-03 0.2551282128 0.0085806881 17264.7283
117 -154.2063573759 0.207E-03 0.2550981915 0.0085806987 17268.3138
118 -154.2063431918 0.206E-03 0.2550059386 0.0085785940 17311.8020
119 -154.2063597864 0.205E-03 0.2550972544 0.0085815211 17349.8179
120 -154.2063456531 0.204E-03 0.2549861674 0.0085799262 17395.7591
121 -154.2063303917 0.202E-03 0.2548931296 0.0085773128 17439.5875
122 -154.2063027260 0.203E-03 0.2547499796 0.0085721188 17479.9062
123 -154.2063228221 0.204E-03 0.2548071350 0.0085775757 17577.4889
124 -154.2063143131 0.202E-03 0.2547742301 0.0085757861 17662.2529
125 -154.2063104010 0.200E-03 0.2547529579 0.0085750498 17723.1068
126 -154.2063306327 0.200E-03 0.2548989666 0.0085779237 17847.8779
127 -154.2063195471 0.199E-03 0.2548355260 0.0085760973 17856.3969
128 -154.2063172664 0.197E-03 0.2548133967 0.0085760642 17867.2064
129 -154.2063118444 0.196E-03 0.2548005625 0.0085745109 17983.4837
131 -154.2063069562 0.194E-03 0.2547932355 0.0085729810 17988.2293
134 -154.2062871822 0.192E-03 0.2546832449 0.0085695989 18073.4260
135 -154.2062713136 0.191E-03 0.2545899649 0.0085668371 18230.2345
138 -154.2062632978 0.187E-03 0.2544922456 0.0085667819 18269.8713
139 -154.2062599664 0.186E-03 0.2544755031 0.0085660644 18330.6409
141 -154.2062412882 0.186E-03 0.2543316491 0.0085636962 18356.2800
142 -154.2062460182 0.185E-03 0.2543758563 0.0085639817 18399.2123
143 -154.2062271285 0.184E-03 0.2542403857 0.0085616672 18465.2897
144 -154.2062181568 0.183E-03 0.2541881498 0.0085601808 18553.5932
146 -154.2062389982 0.182E-03 0.2543038581 0.0085640716 18589.8535
147 -154.2062159150 0.182E-03 0.2541825059 0.0085597285 18654.9790
148 -154.2062096439 0.181E-03 0.2541331186 0.0085589252 18683.7290
149 -154.2062036796 0.180E-03 0.2540942574 0.0085579042 18765.1726
151 -154.2061869860 0.179E-03 0.2539993619 0.0085548856 18800.0888
152 -154.2061791557 0.177E-03 0.2539591814 0.0085535763 18931.3527
153 -154.2061910656 0.177E-03 0.2540117236 0.0085561652 18937.6217
154 -154.2062016275 0.176E-03 0.2540871563 0.0085577520 18963.3389
155 -154.2061921172 0.175E-03 0.2540212408 0.0085564647 19062.8039
156 -154.2061699853 0.175E-03 0.2538744672 0.0085530439 19090.5458
157 -154.2061707364 0.174E-03 0.2538648292 0.0085535839 19124.5226
158 -154.2061599143 0.173E-03 0.2538120080 0.0085513732 19168.1221
159 -154.2061747965 0.173E-03 0.2539118644 0.0085534807 19213.9661
160 -154.2061794161 0.172E-03 0.2539613815 0.0085536543 19280.1202
161 -154.2061668001 0.171E-03 0.2538977736 0.0085510983 19316.9606
162 -154.2061623946 0.170E-03 0.2538699530 0.0085503799 19335.5290
163 -154.2061673690 0.169E-03 0.2538939920 0.0085513297 19387.7050
165 -154.2061402532 0.170E-03 0.2537134965 0.0085472164 19574.4460
169 -154.2061055217 0.168E-03 0.2535105567 0.0085414646 19578.7719
170 -154.2060998929 0.167E-03 0.2534868748 0.0085401679 19687.1025
171 -154.2060917048 0.167E-03 0.2534559605 0.0085381797 19720.4749
172 -154.2060866892 0.166E-03 0.2534271881 0.0085372753 19812.4121
173 -154.2060748591 0.166E-03 0.2533525408 0.0085353615 19869.4381
174 -154.2060701177 0.165E-03 0.2533471369 0.0085339294 19897.4423
175 -154.2060650286 0.164E-03 0.2533123018 0.0085332419 19923.2167
176 -154.2060588741 0.163E-03 0.2532732400 0.0085323919 20032.5066
179 -154.2060344167 0.161E-03 0.2531520420 0.0085275097 20062.8459
180 -154.2060204742 0.161E-03 0.2530574356 0.0085253229 20068.7850
181 -154.2060241076 0.160E-03 0.2530617978 0.0085264494 20116.6908
182 -154.2060359221 0.160E-03 0.2531445512 0.0085281421 20220.3684
185 -154.2060261463 0.157E-03 0.2530923806 0.0085262658 20289.9209
187 -154.2060211432 0.156E-03 0.2530536878 0.0085255280 20311.0815
188 -154.2060346012 0.155E-03 0.2531204277 0.0085280499 20320.4803
189 -154.2060393932 0.155E-03 0.2531784353 0.0085281386 20381.6459
190 -154.2060484146 0.154E-03 0.2532260112 0.0085298318 20478.5762
191 -154.2060461854 0.153E-03 0.2532137549 0.0085294029 20540.1799
193 -154.2060819466 0.154E-03 0.2534467260 0.0085351206 20547.9849
194 -154.2060918572 0.153E-03 0.2535050434 0.0085367663 20651.7518
197 -154.2060928556 0.152E-03 0.2535251874 0.0085366775 20692.5739
198 -154.2061031430 0.151E-03 0.2535805498 0.0085386158 20762.0841
199 -154.2060888540 0.151E-03 0.2535085887 0.0085359275 20835.7530
202 -154.2060837746 0.150E-03 0.2534930534 0.0085347943 20856.5678
203 -154.2060794133 0.150E-03 0.2534664838 0.0085339897 20863.6229
204 -154.2060711879 0.149E-03 0.2534121018 0.0085326841 20882.4089
205 -154.2060709867 0.149E-03 0.2534104756 0.0085326178 20900.2481
206 -154.2060876420 0.149E-03 0.2535096716 0.0085354290 20937.1243
207 -154.2060663582 0.150E-03 0.2533979375 0.0085313776 20983.7540
208 -154.2060769200 0.149E-03 0.2534413284 0.0085338238 21002.1579
210 -154.2060616582 0.148E-03 0.2533533626 0.0085310875 21041.4659
213 -154.2060976581 0.151E-03 0.2535495942 0.0085377521 21079.1819
214 -154.2061080895 0.151E-03 0.2536068434 0.0085396947 21122.6043
215 -154.2061038907 0.150E-03 0.2535934171 0.0085386476 21162.4538
216 -154.2060882791 0.150E-03 0.2535040465 0.0085357922 21211.3751
217 -154.2060688830 0.151E-03 0.2533918536 0.0085323099 21265.6697
218 -154.2060550123 0.151E-03 0.2533162693 0.0085297368 21297.0605
220 -154.2060373938 0.150E-03 0.2532165855 0.0085264144 21321.2309
221 -154.2060460255 0.150E-03 0.2532689127 0.0085279337 21453.6455
224 -154.2060479082 0.147E-03 0.2532706080 0.0085284653 21476.3195
226 -154.2060706270 0.147E-03 0.2533947242 0.0085326722 21488.9950
227 -154.2060854100 0.147E-03 0.2534852562 0.0085352022 21567.2387
228 -154.2060824892 0.146E-03 0.2534529534 0.0085351528 21601.1640
229 -154.2060579100 0.148E-03 0.2533061517 0.0085309383 21667.7211
230 -154.2060536496 0.147E-03 0.2532718642 0.0085305115 21688.0349
231 -154.2060603851 0.147E-03 0.2533271605 0.0085313035 21717.6315
232 -154.2060642015 0.146E-03 0.2533665113 0.0085314535 21770.2512
234 -154.2060756552 0.145E-03 0.2534018396 0.0085344171 21829.9013
236 -154.2060664080 0.144E-03 0.2533554104 0.0085326504 21853.9512
237 -154.2061005803 0.147E-03 0.2535604176 0.0085384498 21913.5262
241 -154.2061084475 0.147E-03 0.2536116179 0.0085396769 21943.7171
242 -154.2061246272 0.147E-03 0.2537041149 0.0085425304 21948.7192
244 -154.2061241155 0.146E-03 0.2536944110 0.0085426652 22036.4049
245 -154.2061295489 0.146E-03 0.2537247898 0.0085436769 22044.2989
247 -154.2061266314 0.145E-03 0.2537115971 0.0085430464 22087.4624
248 -154.2061258219 0.144E-03 0.2536994829 0.0085430819 22109.5967
250 -154.2061328275 0.143E-03 0.2537380836 0.0085442653 22164.7266
251 -154.2061363124 0.143E-03 0.2537344034 0.0085455071 22198.9339
252 -154.2061308416 0.142E-03 0.2536993068 0.0085445530 22248.5145
255 -154.2061537319 0.143E-03 0.2538500659 0.0085481683 22332.5453
258 -154.2061509220 0.141E-03 0.2538340490 0.0085476920 22412.7825
259 -154.2061419399 0.141E-03 0.2537794174 0.0085461434 22431.8052
260 -154.2061385861 0.140E-03 0.2537651263 0.0085455023 22535.5212
263 -154.2061280179 0.139E-03 0.2537072593 0.0085434361 22553.6152
264 -154.2061151924 0.139E-03 0.2536282951 0.0085412754 22610.3668
266 -154.2061125571 0.138E-03 0.2536238037 0.0085405076 22658.0162
267 -154.2061102345 0.137E-03 0.2536038641 0.0085402523 22686.3175
268 -154.2060972437 0.137E-03 0.2535169305 0.0085382468 22701.3916
269 -154.2060887455 0.137E-03 0.2534800494 0.0085364107 22726.3069
270 -154.2060880709 0.137E-03 0.2534762353 0.0085362854 22776.0641
271 -154.2060802989 0.135E-03 0.2534237266 0.0085351509 22830.4810
272 -154.2060721553 0.135E-03 0.2533670976 0.0085338713 22863.1835
275 -154.2060503723 0.135E-03 0.2532377574 0.0085301562 22933.7510
277 -154.2060382612 0.134E-03 0.2531599874 0.0085281686 22948.9293
278 -154.2060361476 0.134E-03 0.2531540763 0.0085275941 22951.6062
279 -154.2060541875 0.134E-03 0.2532516237 0.0085309327 23017.9116
281 -154.2060730739 0.134E-03 0.2533584614 0.0085342423 23037.2853
282 -154.2060949071 0.135E-03 0.2534840736 0.0085381016 23048.4025
284 -154.2060784923 0.135E-03 0.2533958979 0.0085350098 23076.5919
286 -154.2060734997 0.133E-03 0.2533684940 0.0085341216 23101.6949
287 -154.2060694754 0.133E-03 0.2533414769 0.0085334514 23127.4859
288 -154.2060746645 0.133E-03 0.2533763311 0.0085342969 23187.8661
289 -154.2060762449 0.132E-03 0.2533854622 0.0085345962 23228.6554
290 -154.2060794186 0.132E-03 0.2534058558 0.0085351981 23230.1869
291 -154.2060891200 0.132E-03 0.2534636660 0.0085369102 23272.6150
292 -154.2060919031 0.131E-03 0.2534877855 0.0085371791 23358.7332
293 -154.2060848108 0.131E-03 0.2534575548 0.0085356928 23381.5101
296 -154.2060710728 0.130E-03 0.2533804563 0.0085333044 23431.5457
298 -154.2060713719 0.129E-03 0.2533614648 0.0085339477 23444.6710
299 -154.2060672150 0.128E-03 0.2533265448 0.0085335836 23481.7661
300 -154.2060648466 0.128E-03 0.2533080475 0.0085333121 23501.1852
302 -154.2060555044 0.127E-03 0.2532623971 0.0085314147 23532.9654
303 -154.2060610099 0.127E-03 0.2532789737 0.0085327942 23554.4999
304 -154.2060504021 0.127E-03 0.2532217762 0.0085308471 23561.0834
305 -154.2060456541 0.127E-03 0.2531951550 0.0085299550 23586.3480
306 -154.2060510213 0.126E-03 0.2532230336 0.0085309544 23614.2781
307 -154.2060513863 0.126E-03 0.2532224867 0.0085310934 23675.0210
308 -154.2060433339 0.126E-03 0.2531686769 0.0085298516 23736.9840
311 -154.2060552463 0.125E-03 0.2532435363 0.0085317996 23783.4758
312 -154.2060541104 0.124E-03 0.2532360350 0.0085315967 23794.7758
313 -154.2060467465 0.124E-03 0.2531958709 0.0085301662 23811.3166
314 -154.2060577218 0.124E-03 0.2532646846 0.0085319144 23827.4935
316 -154.2060497880 0.124E-03 0.2532179402 0.0085305024 23866.2856
317 -154.2060505814 0.123E-03 0.2532238949 0.0085306168 23920.7326
318 -154.2060622323 0.123E-03 0.2532991964 0.0085323976 23926.2141
319 -154.2060654832 0.123E-03 0.2533334146 0.0085325677 23936.4145
320 -154.2060670986 0.123E-03 0.2533345187 0.0085331088 24015.3279
322 -154.2060779407 0.122E-03 0.2533730764 0.0085357501 24023.7324
325 -154.2060747043 0.121E-03 0.2533465641 0.0085354305 24072.0934
328 -154.2060685162 0.120E-03 0.2533120401 0.0085343359 24101.6441
329 -154.2060627736 0.120E-03 0.2532847701 0.0085331738 24161.4509
330 -154.2060730052 0.120E-03 0.2533494638 0.0085347888 24273.7414
335 -154.2060533582 0.120E-03 0.2532385129 0.0085312208 24295.7791
338 -154.2060591638 0.119E-03 0.2532730626 0.0085321695 24301.8951
342 -154.2060398375 0.118E-03 0.2531665889 0.0085287177 24312.5016
343 -154.2060348229 0.118E-03 0.2531434756 0.0085276335 24408.5996
347 -154.2060165571 0.117E-03 0.2530337119 0.0085245110 24414.6462
349 -154.2060037605 0.117E-03 0.2529604509 0.0085222132 24434.7996
350 -154.2060062823 0.116E-03 0.2529788524 0.0085226014 24609.9920
356 -154.2059903194 0.115E-03 0.2528644978 0.0085204125 24644.5585
357 -154.2059844082 0.115E-03 0.2528311204 0.0085193461 24702.2684
359 -154.2059751869 0.114E-03 0.2527739045 0.0085178237 24718.3186
360 -154.2059879820 0.115E-03 0.2528442714 0.0085201381 24726.7688
361 -154.2059941072 0.115E-03 0.2528778775 0.0085212706 24760.1652
363 -154.2059923086 0.114E-03 0.2528728785 0.0085207963 24838.5670
367 -154.2059874075 0.114E-03 0.2528484724 0.0085198587 24853.0632
368 -154.2059917241 0.113E-03 0.2528723572 0.0085205977 24868.2085
369 -154.2059847588 0.113E-03 0.2528249092 0.0085195488 24895.6610
371 -154.2059845561 0.113E-03 0.2528295709 0.0085193873 24937.4930
372 -154.2059720032 0.113E-03 0.2527559568 0.0085171553 24976.1216
373 -154.2059738433 0.113E-03 0.2527628156 0.0085175424 24994.4563
374 -154.2059782454 0.113E-03 0.2527864487 0.0085183787 25041.8762
377 -154.2059784336 0.113E-03 0.2527963064 0.0085181489 25051.0875
378 -154.2059669467 0.114E-03 0.2527319528 0.0085160483 25077.4269
379 -154.2059682889 0.113E-03 0.2527324587 0.0085164829 25103.1041
380 -154.2059611307 0.113E-03 0.2526873557 0.0085153291 25154.2859
381 -154.2059669157 0.113E-03 0.2527284448 0.0085161077 25220.9509
384 -154.2059671717 0.113E-03 0.2527111560 0.0085166201 25235.1032
385 -154.2059575556 0.113E-03 0.2526595999 0.0085148130 25242.4629
386 -154.2059468387 0.113E-03 0.2525946247 0.0085129831 25269.9423
387 -154.2059517648 0.113E-03 0.2526162006 0.0085140334 25271.3103
388 -154.2059545505 0.113E-03 0.2526341372 0.0085144418 25327.0178
389 -154.2059617637 0.113E-03 0.2526818080 0.0085155075 25351.7052
390 -154.2059615131 0.113E-03 0.2526811144 0.0085154365 25375.5021
392 -154.2059732545 0.112E-03 0.2527482087 0.0085174570 25381.1080
393 -154.2059830360 0.111E-03 0.2528246692 0.0085186631 25405.1079
394 -154.2059794394 0.111E-03 0.2528096896 0.0085179015 25421.9529
395 -154.2059737043 0.111E-03 0.2527715671 0.0085170151 25500.8968
398 -154.2059689841 0.111E-03 0.2527556759 0.0085159719 25503.0807
399 -154.2059692661 0.110E-03 0.2527547995 0.0085160937 25543.6142
400 -154.2059659074 0.110E-03 0.2527410529 0.0085154417 25598.5010
405 -154.2059671246 0.109E-03 0.2527438710 0.0085158381 25611.0542
406 -154.2059762775 0.109E-03 0.2528024636 0.0085173199 25651.2712
409 -154.2059622117 0.109E-03 0.2527152120 0.0085149209 25721.3145
413 -154.2059554240 0.108E-03 0.2526786775 0.0085136483 25729.8869
414 -154.2059511807 0.108E-03 0.2526558504 0.0085128324 25737.3453
416 -154.2059473253 0.108E-03 0.2526386188 0.0085119606 25771.8919
417 -154.2059423772 0.107E-03 0.2526080588 0.0085111207 25773.8445
418 -154.2059483369 0.107E-03 0.2526154248 0.0085130584 25855.3104
420 -154.2059537861 0.107E-03 0.2526544068 0.0085138353 25890.6282
422 -154.2059568366 0.107E-03 0.2526752946 0.0085142851 25928.0356
424 -154.2059553202 0.106E-03 0.2526684993 0.0085139148 25992.9429
429 -154.2059652985 0.106E-03 0.2527259708 0.0085157809 26056.8558
431 -154.2059568983 0.105E-03 0.2526752295 0.0085143215 26073.2608
432 -154.2059577786 0.105E-03 0.2526756927 0.0085146578 26078.8712
433 -154.2059550768 0.105E-03 0.2526587348 0.0085142322 26099.4098
437 -154.2059623520 0.105E-03 0.2527024349 0.0085154251 26151.9778
439 -154.2059621160 0.104E-03 0.2527011608 0.0085153371 26184.9742
440 -154.2059595581 0.104E-03 0.2526822010 0.0085150062 26187.2824
442 -154.2059479544 0.104E-03 0.2526112856 0.0085130678 26266.9529
449 -154.2059622176 0.103E-03 0.2527038467 0.0085152696 26276.6549
450 -154.2059566698 0.103E-03 0.2526759729 0.0085141961 26298.9516
452 -154.2059642706 0.103E-03 0.2527259773 0.0085153171 26362.6965
455 -154.2059624978 0.103E-03 0.2527156585 0.0085149521 26391.1674
456 -154.2059596093 0.103E-03 0.2527017782 0.0085143836 26428.7550
457 -154.2059620318 0.102E-03 0.2527130285 0.0085148771 26447.4106
462 -154.2059620498 0.102E-03 0.2527118973 0.0085149543 26481.7978
467 -154.2059478311 0.102E-03 0.2526323140 0.0085123698 26523.6697
472 -154.2059357217 0.101E-03 0.2525692838 0.0085099317 26527.7730
473 -154.2059362215 0.101E-03 0.2525702777 0.0085100486 26568.1809
474 -154.2059292510 0.101E-03 0.2525287710 0.0085088748 26579.4365
475 -154.2059229146 0.101E-03 0.2524936670 0.0085077138 26665.5839
479 -154.2059335699 0.100E-03 0.2525603560 0.0085094647 26676.4504
482 -154.2059270910 0.998E-04 0.2525251354 0.0085082821 26728.9680
484 -154.2059454226 0.101E-03 0.2526304235 0.0085115234 26746.6294
487 -154.2059406950 0.101E-03 0.2526105481 0.0085105437 26807.5579
489 -154.2059363138 0.100E-03 0.2525769969 0.0085100575 26835.9056
490 -154.2059303263 0.100E-03 0.2525402597 0.0085090636 26863.6959
491 -154.2059336126 0.100E-03 0.2525599125 0.0085095738 26916.0729
492 -154.2059305840 0.100E-03 0.2525449524 0.0085089592 26932.6960
493 -154.2059358592 0.999E-04 0.2525748719 0.0085099038 26940.8636
494 -154.2059417663 0.999E-04 0.2526055099 0.0085110257 26948.2589
497 -154.2059409119 0.994E-04 0.2526043658 0.0085107709 27022.9703
504 -154.2059270279 0.980E-04 0.2525318631 0.0085079780 27024.0893
508 -154.2059177159 0.974E-04 0.2524811210 0.0085062759 27037.0462
510 -154.2059159318 0.971E-04 0.2524612420 0.0085061921 27097.1192
516 -154.2059083750 0.962E-04 0.2524106285 0.0085050428 27137.0359
518 -154.2059057698 0.960E-04 0.2523936478 0.0085046149 27142.4830
520 -154.2059006972 0.958E-04 0.2523613816 0.0085037925 27204.8718
523 -154.2059197230 0.959E-04 0.2524665525 0.0085072627 27210.2039
525 -154.2059166935 0.957E-04 0.2524480616 0.0085067624 27220.5933
528 -154.2059185947 0.954E-04 0.2524507622 0.0085073571 27269.8243
530 -154.2059151227 0.951E-04 0.2524427037 0.0085064497 27331.1278
535 -154.2059106138 0.944E-04 0.2524011680 0.0085061036 27334.6620
536 -154.2059165234 0.944E-04 0.2524321196 0.0085072197 27366.9342
539 -154.2059145036 0.941E-04 0.2524300207 0.0085065877 27406.7408
541 -154.2059147879 0.938E-04 0.2524253441 0.0085068041 27416.2339
542 -154.2059166382 0.936E-04 0.2524302225 0.0085072863 27422.4098
544 -154.2059206846 0.934E-04 0.2524582467 0.0085079262 27452.2621
545 -154.2059205423 0.932E-04 0.2524551833 0.0085079816 27487.2649
547 -154.2059283953 0.933E-04 0.2524983780 0.0085094562 27517.5411
548 -154.2059307366 0.931E-04 0.2525106233 0.0085098730 27569.7654
552 -154.2059393003 0.930E-04 0.2525466561 0.0085117623 27590.6903
553 -154.2059385005 0.928E-04 0.2525399923 0.0085116927 27600.8031
555 -154.2059486463 0.931E-04 0.2525955816 0.0085135445 27617.0880
557 -154.2059531767 0.928E-04 0.2526233078 0.0085142920 27660.6309
560 -154.2059520964 0.925E-04 0.2526208314 0.0085140288 27680.4113
561 -154.2059572411 0.924E-04 0.2526490994 0.0085149712 27684.1382
562 -154.2059536261 0.923E-04 0.2526239626 0.0085144359 27732.4649
563 -154.2059567771 0.922E-04 0.2526425152 0.0085149826 27764.1469
564 -154.2059601564 0.921E-04 0.2526610965 0.0085155850 27797.5671
567 -154.2059657397 0.919E-04 0.2526987549 0.0085163873 27823.2712
568 -154.2059705483 0.918E-04 0.2527287521 0.0085171618 27878.3878
570 -154.2059721109 0.916E-04 0.2527400191 0.0085173500 27885.5119
573 -154.2059831771 0.916E-04 0.2527971639 0.0085194972 27925.9128
576 -154.2059693707 0.909E-04 0.2527230699 0.0085168490 27949.6163
577 -154.2059699190 0.908E-04 0.2527246923 0.0085170344 27992.9299
583 -154.2059813397 0.902E-04 0.2527842387 0.0085192451 28035.5930
584 -154.2059842601 0.901E-04 0.2527994557 0.0085198052 28201.9474
========== ================= =========== =============== =============== =================
n_d = 126078147
Using pt2-matching weight in selection
# PT2 weight 0.8976982 1.113960
# Total weight 0.8976982 2.163495
.. >>>>> [ RES MEM : 67.583271 GB ] [ VIRT MEM : 70.412216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 622143.931166 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of generators 86700796
.. >>>>> [ RES MEM : 67.583271 GB ] [ VIRT MEM : 70.412216 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 622144.117684 s ] [ CPU TIME: ************** s ] <<<<< ..
* Number of selectors 86700796
* Number of comb teeth 100
* pt2_n_tasks_max 384
Using pt2-matching weight in selection
# PT2 weight 1.011256 0.9888694
# Total weight 1.011256 1.920548
* Correlation ratio 0.9217413364903428
Summary at N_det = 89150713
-----------------------------------
# ============ ============================= =============================
State 1 State 2
# ============ ============================= =============================
# E -154.21204438 -154.16064129
# Excit. (au) 0.00000000 0.05140309
# Excit. (eV) 0.00000000 1.39874999
# PT2 -0.04719224 0.00009190 -0.04533263 0.00009060
# rPT2 -0.04677678 0.00009109 -0.04494975 0.00008983
#
# E+PT2 -154.25923662 0.00009190 -154.20597391 0.00009060
# E+rPT2 -154.25882116 0.00009109 -154.20559104 0.00008983
# Excit. (au) 0.00000000 0.00012996 0.05326271 0.00012905
# Excit. (eV) 0.00000000 0.00353652 1.44935265 0.00351153
# ============ ============================= =============================
N_det = 89150713
N_states = 2
N_sop = 2383768
* State 1
< S^2 > = 2.097486888253517E-011
E = -154.212044379647
Variance = 0.262212841196574
PT norm = 9.424232929184290E-002
PT2 = -4.719223783332088E-002
rPT2 = -4.677678436736925E-002
E+PT2 = -154.259236617480 +/- 9.189883184697110E-005
E+rPT2 = -154.258821164014 +/- 9.108980710136405E-005
* State 2
< S^2 > = 1.99999995718982
E = -154.160641285441
Variance = 0.252745574729366
PT norm = 9.229175247513323E-002
PT2 = -4.533262503805063E-002
rPT2 = -4.494975348531228E-002
E+PT2 = -154.205973910479 +/- 9.059560922091151E-005
E+rPT2 = -154.205591038926 +/- 8.983045429011780E-005
-----
Variational Energy difference (au | eV)
Delta E = 5.140309420602307E-002 1.39874998503061
-----
Variational + perturbative Energy difference (au | eV)
Delta E = 5.326270700129333E-002 1.44935264640197
-----
Variational + renormalized perturbative Energy difference (au | eV)
Delta E = 5.323012508807778E-002 1.44846604703812
Energy components
=================
State 1
---------
Vnn = 98.8385717800406
Ven = -555.724437143897
Vee = 148.583952141825
Vecp = 0.000000000000000E+000
T = 154.089868842385
State 2
---------
Vnn = 98.8385717800406
Ven = -555.483141891467
Vee = 148.380344182049
Vecp = 0.000000000000000E+000
T = 154.103584643937
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0540 -154.26823029
-0.0597 -154.26637593
-0.0649 -154.26601041
-0.0713 -154.26605054
-0.0801 -154.26638750
-0.0905 -154.26632609
-0.1042 -154.26655704
=========== ===================
State 2
=========== =================== =================== ===================
minimum PT2 Extrapolated energy Excitation (a.u) Excitation (eV)
=========== =================== =================== ===================
-0.0543 -154.21317226 0.05505803 1.49820589
-0.0614 -154.21342126 0.05295467 1.44097043
-0.0662 -154.21310806 0.05290235 1.43954676
-0.0705 -154.21310302 0.05294752 1.44077587
-0.0756 -154.21320451 0.05318299 1.44718339
-0.0842 -154.21280779 0.05351829 1.45630754
-0.0987 -154.21247577 0.05408126 1.47162673
=========== =================== =================== ===================
* Number of unique beta determinants 7215241
* Number of unique alpha determinants 7215241
Program exited with code 255.
Wall time: 223:02:06
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